! 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    3.5688685157   1.1947524206  -0.4667517746
O    0.4789513804   1.6478788484  -0.7184710027
O    2.3908328066   0.5673671446   1.3231752116
N    0.5522774176  -0.5840943937  -0.5421018528
C    1.9897327313  -0.5135643269  -0.8028938936
C   -0.1201229829  -1.8430010464  -0.5581909427
C   -0.4512193733  -2.4029938030  -1.7972722784
C   -0.4136368006  -2.4929256023   0.6426850754
C   -0.1161537667   0.5929373713  -0.5383487157
C   -1.6114880207   0.5691227338  -0.3077486776
C    2.6880973732  -1.8526969070  -0.6007473801
C    2.6310065004   0.4899587755   0.1438874411
C   -1.0826955167  -3.6413363124  -1.8173082842
C   -1.0464768915  -3.7325517121   0.5816210505
C   -2.0644721559   1.7912390143   0.4396852977
C   -0.1256971487  -1.6966079034  -3.0790884207
C   -0.1175275262  -1.8737842930   1.9741931973
C   -1.3761861902  -4.3039942822  -0.6352952520
C   -1.6008888004   2.0258787509   1.7334620373
C   -2.9551457112   2.6949054296  -0.1261592833
C   -2.0207666085   3.1386631102   2.4446957553
C   -3.3808615083   3.8110832141   0.5851740499
C   -2.9144631231   4.0363941232   1.8714966506
C    4.3245260277   2.1097124120   0.3298325448
H    2.1639677870  -0.1799041840  -1.8293608545
H   -1.9255111190  -0.3315336628   0.2199580793
H   -2.0939602539   0.5237691155  -1.2890370569
H    2.3307330685  -2.6013352168  -1.3054223650
H    3.7564425938  -1.7302479265  -0.7771349856
H    2.5530690680  -2.2359475678   0.4100393798
H   -1.3457322698  -4.0891934229  -2.7674189811
H   -1.2808117894  -4.2527400763   1.5021855061
H   -0.4923356670  -0.6692497481  -3.0927861180
H    0.9505386815  -1.6555562421  -3.2589828122
H   -0.5713840095  -2.2129861602  -3.9274046430
H    0.0195084366  -2.6405206805   2.7354017067
H    0.7673955001  -1.2426508553   1.9613869561
H   -0.9521223506  -1.2488112012   2.3032626292
H   -1.8652004243  -5.2688850938  -0.6643456057
H   -0.9013455982   1.3346760550   2.1912980627
H   -3.3227916053   2.5270739452  -1.1312061400
H   -1.6503848208   3.3072766532   3.4474044190
H   -4.0761984467   4.5044696291   0.1303962689
H   -3.2436259939   4.9051171129   2.4262722007
H    4.8613727157   1.5969874699   1.1272184810
H    3.6860389900   2.8811218202   0.7590579327
H    5.0396615400   2.5717759616  -0.3439540289
*