! 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   -3.7981700668  -1.0728244017  -1.2842246765
O   -1.0801704405  -1.0481178928  -0.5052349936
N   -2.1681275508   1.0071377369  -0.5010217345
N   -2.1006807934   2.1388833671   0.2118969728
N   -2.2586732254   2.5996971250  -1.9755216956
C   -4.4654096816  -0.7743781667   1.0701571903
C   -3.3590016471  -1.1301409143   0.0516157604
C   -2.0773981851  -0.2946207177   0.1354379225
C   -4.9627572720   0.6645111058   0.9543331201
C   -5.6417817550  -1.7233713044   0.8154775848
C   -3.9476822940  -1.0309858131   2.4863271354
C    0.2351474641  -0.7591741808  -0.3006704306
C   -2.2543077142   1.3005512966  -1.8024160758
C    1.1385517421  -1.5884012810  -0.9603735297
C    0.7113951290   0.2653653979   0.5078738744
C   -2.1681878260   3.0600118877  -0.7116952888
C    3.0019140983  -0.3773096070   0.0051328039
C    2.4979461300  -1.3980923603  -0.8053799363
C    2.0810194255   0.4427929865   0.6509815700
C    4.4548808771  -0.1710893380   0.1645436662
C    4.9872054801   0.2724449055   1.3772208546
C    5.3332022692  -0.4081112606  -0.8950987867
C    6.3508834623   0.4782443136   1.5234158467
C    6.6974952520  -0.2066079461  -0.7477360930
C    7.2130108307   0.2399291123   0.4615768655
H   -3.0376773467  -2.1501729896   0.3060229193
H   -1.8264108452  -0.1063033045   1.1812188946
H   -5.8485610968   0.7987973415   1.5782667839
H   -4.2225866063   1.3881896886   1.2928337654
H   -5.2440101413   0.9201106901  -0.0684627514
H   -6.1452191576  -1.5204944470  -0.1313774594
H   -6.3917704125  -1.6086722604   1.5995371264
H   -5.3288058145  -2.7706286434   0.8168643728
H   -3.1417186157  -0.3535472377   2.7738934897
H   -3.5806399048  -2.0532200093   2.6024497585
H   -4.7497877383  -0.8879072877   3.2117103461
H   -4.3687925939  -1.8290214467  -1.4498563194
H   -2.2912018781   0.5631387619  -2.5856367340
H    0.7712763976  -2.3934548798  -1.5836842051
H    0.0544303369   0.9478329221   1.0277784732
H   -2.1445339741   4.1094725870  -0.4645302860
H    3.1740877860  -2.0741673346  -1.3127276044
H    2.4238759587   1.2626234076   1.2691936620
H    4.3347439169   0.4432523228   2.2242029754
H    4.9489653090  -0.7331500753  -1.8537843617
H    6.7410786708   0.8189149667   2.4735731481
H    7.3581135838  -0.3900727745  -1.5849436789
H    8.2770051001   0.3996729132   0.5758208163
*