! 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    3.5214965073   1.2500530127  -0.5575585353
O    0.4413300444   1.6139588704  -0.5121786560
O    2.5507242760   0.4863212375   1.3025440529
N    0.5752160471  -0.6213814496  -0.4374866907
C    1.9792639091  -0.5068574768  -0.8256499237
C   -0.0891605604  -1.8827629976  -0.4887288969
C   -0.5196849947  -2.3533260571  -1.7360704775
C   -0.2877750729  -2.6199971254   0.6801195016
C   -0.1145566768   0.5397205080  -0.3280116588
C   -1.5825039432   0.4542553567   0.0322693365
C    2.7166056426  -1.8365743729  -0.7440084399
C    2.6783678697   0.4744696545   0.1032445563
C   -1.1634620022  -3.5830858269  -1.7954206605
C   -0.9365721259  -3.8497986882   0.5795048270
C   -2.0938888847   1.7674155123   0.5458969345
C   -0.2731834504  -1.5682312598  -2.9893266702
C    0.1366711773  -2.1216033714   2.0282912179
C   -1.3708867290  -4.3280158471  -0.6438154145
C   -1.6781131252   2.2353626935   1.7907666696
C   -2.9730729976   2.5408944955  -0.2018755146
C   -2.1304545668   3.4522343239   2.2762615590
C   -3.4320765574   3.7602418449   0.2827083321
C   -3.0101852440   4.2198253237   1.5216177343
C    4.2828053088   2.1877084995   0.2065645394
H    2.0522880134  -0.1276076135  -1.8487419715
H   -1.7523704703  -0.3339262361   0.7678468413
H   -2.1359240439   0.1494143830  -0.8613152114
H    3.7692129128  -1.6807549341  -0.9791051714
H    2.6540882536  -2.2791941573   0.2497112426
H    2.3289941487  -2.5520100436  -1.4672171904
H   -1.5055175954  -3.9590294401  -2.7516398839
H   -1.1006228772  -4.4354765410   1.4758568557
H    0.7713530869  -1.6384103034  -3.3029279277
H   -0.8787287824  -1.9490129242  -3.8101214437
H   -0.5028810085  -0.5077855572  -2.8785075039
H   -0.7251494138  -1.7615644646   2.5954511640
H    0.5827383217  -2.9253356434   2.6142714623
H    0.8537278017  -1.3067739100   1.9722597997
H   -1.8735309442  -5.2845399682  -0.7031866651
H   -0.9931454061   1.6433680675   2.3874852658
H   -3.3043937465   2.1887369062  -1.1714361926
H   -1.7955286092   3.8037833752   3.2434442045
H   -4.1181182468   4.3504907896  -0.3106400769
H   -3.3643863619   5.1698766717   1.8995493096
H    4.8939300372   2.7295583987  -0.5088699508
H    4.9291891261   1.6868607586   0.9262716296
H    3.6337808472   2.8908335464   0.7280089264
*