! 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    3.9036767662   1.0761258044  -0.9069624813
O    1.3514242839   1.8827664187   0.7037784926
O    3.5079598650  -0.1847049693   0.8926281826
N    0.7641881797  -0.1688933256   0.0226828661
C    1.8932400041  -0.1398146444  -0.9070435286
C   -0.2060613145  -1.2123394782  -0.0628125682
C   -1.1397794738  -1.1737944953  -1.1046210110
C   -0.1918681812  -2.2517322445   0.8710092725
C    0.5745116927   0.9367555121   0.7815290656
C   -0.6272773191   0.9909254874   1.7019924920
C    2.1609752128  -1.4963656005  -1.5491534559
C    3.1623889743   0.2634729150  -0.1727383234
C   -2.0769249311  -2.1963312802  -1.1909950193
C   -1.1534614425  -3.2530727885   0.7556698775
C   -1.8637511835   1.4225614955   0.9528831517
C   -1.1488325902  -0.0654822864  -2.1122511971
C    0.7967733431  -2.2992007943   1.9962576578
C   -2.0875330864  -3.2279009112  -0.2660555020
C   -1.9268688305   2.6849763532   0.3656555758
C   -2.9443259551   0.5595092460   0.8091053220
C   -3.0438272568   3.0693385287  -0.3617850966
C   -4.0615424990   0.9411530724   0.0796541262
C   -4.1127364128   2.1951576303  -0.5120805040
C    5.1868317552   1.4391923213  -0.3923891850
H    1.7017361534   0.5910696717  -1.6973521913
H   -0.3905234697   1.7133076475   2.4840582947
H   -0.8045785788   0.0337533443   2.1902374874
H    3.0359413355  -1.4206066657  -2.1945123932
H    2.3550191883  -2.2678618954  -0.8049377415
H    1.3315952476  -1.8201180651  -2.1746032936
H   -2.8117293957  -2.1766131352  -1.9860846190
H   -1.1608970379  -4.0643614646   1.4731587394
H   -2.0863755265  -0.0595531384  -2.6654518373
H   -1.0343045240   0.9162649990  -1.6532091986
H   -0.3456651094  -0.1778065200  -2.8447493441
H    0.9796642693  -3.3277867171   2.3049021150
H    1.7512904853  -1.8474400713   1.7363658416
H    0.4208904597  -1.7676455330   2.8744293806
H   -2.8258118430  -4.0155151319  -0.3428514294
H   -1.0974243080   3.3736098211   0.4745744194
H   -2.9083581680  -0.4252346076   1.2593285429
H   -3.0785266271   4.0522489881  -0.8134810807
H   -4.8905411225   0.2540755249  -0.0298559135
H   -4.9821840790   2.4921549856  -1.0839652109
H    5.8220247335   0.5652115526  -0.2519980485
H    5.0979776906   1.9796973351   0.5493809061
H    5.6330481340   2.0905485145  -1.1377598026
*