! 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    0.9264937429  -1.8550164813   1.7508943886
O   -1.1394554668  -0.1684328719  -1.7643153087
O    1.2525855379  -1.2068899356  -0.3657836845
O    2.7516468716   2.2482682321   0.2423764393
N    0.6508902804   1.3854157020   0.2678965614
N    1.3475776038   2.8913360552  -1.4060204386
N    1.5142631505   4.5861555184  -2.8056837835
C    0.9909503863   0.4657219126   1.3442180521
C    0.1553138757   0.6678405476   2.6081625100
C   -0.7697853809   1.5312335747  -0.0511009409
C    1.0384652897  -0.9549929789   0.7931638947
C    1.6380314439   2.1487874418  -0.2347986338
C    0.2420590837   2.0946761233   3.1298988088
C   -1.4167513324   0.2807636291  -0.5189839894
C    1.0396355620  -3.2505375101   1.4176227284
C   -0.2792058573  -3.8382740667   0.9629638544
C   -2.2988314744  -0.5543539230   0.0822163273
C   -1.3808641695  -3.7048728133   2.0027832183
C    0.7654205008   2.4801084378  -2.5871753300
C    1.7946499729   4.1625963405  -1.6104650114
C   -2.5772227280  -1.5928750990  -0.8565072701
C   -1.8394586622  -1.3085376225  -1.9525064025
C    0.8824337193   3.5378669309  -3.4279525042
C   -2.6659554979  -4.3926197991   1.6698778165
C   -2.9529666444  -5.0486215508   0.5508931691
H    2.0263144328   0.6736364991   1.6274278426
H   -0.8854232430   0.3756099266   2.4549053688
H    0.5461509722  -0.0043927716   3.3706597298
H   -0.9064013076   2.3350138782  -0.7706009922
H   -1.2997955597   1.8543127182   0.8456277079
H    1.2759160079   2.3767272965   3.3342514171
H   -0.1666793304   2.8292431935   2.4348173426
H   -0.3160664515   2.1876942945   4.0610329470
H    1.3728552085  -3.7238152688   2.3407506739
H    1.8157536893  -3.3959948050   0.6659010460
H   -0.0873952869  -4.8953430169   0.7574327602
H   -0.5865760045  -3.3881211137   0.0163975826
H   -2.7082755747  -0.4426816113   1.0734131965
H   -1.6027098031  -2.6482304370   2.1862068731
H   -1.0269615240  -4.0903169191   2.9654941666
H    0.3698523678   1.4917689715  -2.7382977147
H    2.2898930059   4.7277097073  -0.8374278981
H   -3.2271361381  -2.4415617617  -0.7220073408
H   -1.7193637204  -1.7962434495  -2.9061314603
H    0.5519646056   3.5975161932  -4.4520872344
H   -3.4285483530  -4.3296335975   2.4406951188
H   -3.9204899406  -5.5133291139   0.4110218979
H   -2.2488905298  -5.1551527697  -0.2651064115
*