! 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   -4.8370537585  -1.2254584917   1.7193447218
O   -1.2955018709  -0.8799505252   1.3435719102
O   -1.6970921715  -0.2361964652  -1.2316893557
O   -2.0335537596   1.6610991277  -0.0898977804
O   -0.1957504316  -2.6497082875   0.5093163983
O   -5.3860173982   0.1588623962   3.3920314270
O    2.7383048168   1.0770335696  -0.6838937983
O    5.3925068446   1.0736130254  -1.4367913432
O    7.4409056665  -0.4153169191  -2.1462968607
O    5.2774248971   2.3139122691   0.5109423779
O    4.8934248908   0.4099823904   1.6213744888
N    1.7708328573  -0.9379317834  -0.4061612915
N    3.9086989100  -2.2313226645  -1.1303674335
C   -3.7208589830  -0.0595645696  -0.0312217403
C   -3.6152399857  -0.5577947339   1.4265175382
C   -2.5045287471  -1.5898771455   1.6679088974
C   -4.8590245043   0.9573879548  -0.1950516003
C   -2.4072420900   0.5722777952  -0.4398004947
C   -2.4417947729  -2.0823152393   3.0966063085
C   -5.0136374326   1.3925430314  -1.6268540768
C    0.4768764141  -0.4114091983  -0.0865974240
C   -0.2977628102  -0.0018161825  -1.3729697600
C   -0.3452334489  -1.4634310429   0.6270268372
C   -5.6393388301  -0.7934801217   2.6980608262
C   -6.8716317860  -1.6531422895   2.8128832092
C   -4.5687149333   2.6392140301  -2.0573435222
C   -5.5932070220   0.5321067632  -2.5582519224
C   -4.7019885015   3.0197493990  -3.3870447834
C   -5.7258473846   0.9075917414  -3.8867168756
C   -6.4991674893  -3.0817271369   3.2081618036
C   -7.6841030187  -1.6251023342   1.5190700076
C   -5.2790437973   2.1548605323  -4.3057866724
C    2.8077766126  -0.1428216054  -0.7099663352
C    4.0459899071  -0.9035963748  -1.0948346768
C    5.2375455184  -0.2766214956  -1.4197453413
C    6.3305282294  -1.0711770040  -1.8157523926
C    4.9420965520  -2.9704918643  -1.4796809451
C    6.1753059487  -2.4481188440  -1.8352962480
C    6.1371274075   1.6597588398  -0.4006247160
C    3.8020274603   2.4372991774   2.3432908544
C    4.6869916714   1.5869612251   1.4707495302
C    2.8333810456   1.5852443535   3.1461904475
C    4.6797914053   3.2965962253   3.2599800636
C    8.5751751944  -1.1700577874  -2.5506757626
H   -3.9116834442  -0.9248359417  -0.6724757555
H   -3.4714159425   0.2949945517   2.0959686906
H   -2.6305281988  -2.4323101581   0.9821802839
H   -4.6839884342   1.8199027194   0.4504012534
H   -5.7928901255   0.4990389122   0.1344196923
H   -3.3258829879  -2.6677073892   3.3447292612
H   -2.3621523897  -1.2559579631   3.8035775582
H   -1.5811569824  -2.7365755324   3.2319330554
H    0.5864448424   0.4581027270   0.5637642630
H   -0.0826969909   1.0324192495  -1.6372899406
H    0.0105212763  -0.6453918279  -2.1928678686
H   -7.4701863463  -1.2142520139   3.6127097233
H   -4.1211465281   3.3232582574  -1.3470172353
H   -5.9522141614  -0.4405365455  -2.2404960083
H    1.8938864679  -1.9352884331  -0.5228096881
H   -4.3554138668   3.9951084585  -3.7030688778
H   -6.1826838070   0.2284156860  -4.5946777626
H   -7.4072019490  -3.6570443716   3.3877087210
H   -5.9088411103  -3.1095806062   4.1248388708
H   -5.9371916157  -3.5867690069   2.4225322234
H   -7.9330732421  -0.6070851278   1.2158513374
H   -8.6229387505  -2.1587336633   1.6683646701
H   -7.1561984717  -2.1086453873   0.6968462387
H   -5.3844110511   2.4508145456  -5.3412875947
H    4.7940322916  -4.0429371606  -1.4872275578
H    6.9733327233  -3.1169744890  -2.1238070035
H    6.7772242388   0.9403451375   0.1124154173
H    6.7406655036   2.4505003263  -0.8370326472
H    3.2368023536   3.1059599258   1.6886847252
H    2.2137176754   0.9569025046   2.5056765660
H    2.1645966264   2.2289564365   3.7178222994
H    3.3533431941   0.9378505965   3.8529905522
H    5.3003556127   2.6747293424   3.9068433336
H    4.0481980918   3.9133504726   3.8989214482
H    5.3341836829   3.9639247239   2.7004270137
H    9.3543450402  -0.4486092093  -2.7796787608
H    8.9237194971  -1.8283909792  -1.7534486181
H    8.3654924103  -1.7602169433  -3.4442209418
*