! 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   -0.1879119745  -2.3417182163  -0.7269268359
O   -2.2568178493   2.2870693344   1.2938555884
O   -0.8449008199  -2.1753608165  -2.8639489011
O    1.1094142341   0.1704973916  -1.7772404951
N   -0.6107684217   0.2598107214  -0.3185461312
N    1.4455899464   1.3260730301   0.1387034011
N    2.1573513451   2.9658403876   1.4272763989
C   -1.4407799403  -0.4389179192  -1.2968684921
C   -1.8804498442   0.4250592305  -2.4750891508
C   -1.0500687766   0.1805258688   1.0778361023
C   -0.7752461803  -1.7362480229  -1.7434143167
C    0.6418459431   0.5442081471  -0.7189757058
C   -2.5833504236   1.7025534606  -2.0465863641
C   -2.3007434506   0.9347838814   1.3305103462
C    0.6367192304  -3.4996280780  -0.9419750918
C    2.0722990120  -3.1749157031  -0.5912485840
C   -3.5669490972   0.5248312765   1.5821344469
C    2.2863001852  -2.8282767623   0.8814138916
C    2.8139464605   1.1836947374   0.2323055188
C    1.1133762323   2.4294011632   0.8736619194
C   -4.3576522241   1.7077327865   1.7033303463
C   -3.5093942434   2.7431081777   1.5140705335
C    3.2237728549   2.1890808259   1.0428772817
C    3.7340867220  -2.6548889898   1.2132144776
C    4.2549030767  -1.6164943198   1.8564087023
H   -2.3496419123  -0.7376772351  -0.7634963734
H   -1.0347553061   0.6627198520  -3.1205161203
H   -2.5666108327  -0.1749094165  -3.0741937013
H   -0.2509988990   0.5043507611   1.7423825832
H   -1.2364691682  -0.8663565423   1.3241702377
H   -2.9722960762   2.2225061298  -2.9220316990
H   -3.4281209247   1.4991997062  -1.3857721285
H   -1.9120800709   2.3915035971  -1.5351511756
H    0.5564225444  -3.8433629357  -1.9721597879
H    0.2426632619  -4.2832817042  -0.2933210315
H    2.4356768390  -2.3673388729  -1.2323232610
H    2.6646113521  -4.0590230535  -0.8428615665
H   -3.8975367491  -0.4980180740   1.6679761045
H    1.8785224281  -3.6435239700   1.4896970058
H    1.7323328027  -1.9274753118   1.1589681795
H    3.3501744699   0.3867953591  -0.2536650130
H    0.1087399330   2.8132969183   0.9345186030
H   -5.4145085744   1.7734964018   1.9029093243
H   -3.6413417360   3.8128654966   1.5142371799
H    4.2277356567   2.3975482955   1.3746624962
H    4.3924212741  -3.4608236235   0.8979795364
H    5.3143966624  -1.5574218520   2.0708699062
H    3.6444636081  -0.7875115757   2.1960701132
*