! 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   -4.4699496035   0.7065775494   0.4104186999
O   -1.3168849057  -0.5772309797  -0.5513784473
N   -2.2002262531   1.5763096869  -0.6332003960
N   -2.0178469364   2.7237929549   0.0250687437
N   -2.4069931258   3.1158207922  -2.1481539823
C   -3.8125531031  -1.6317385309   0.7882605990
C   -3.6203307618  -0.3281355659  -0.0311001502
C   -2.2205704712   0.2964142884   0.0503428674
C   -3.1151476667  -2.8223049355   0.1232082110
C   -3.3127965959  -1.4768745797   2.2235963404
C   -5.3155236002  -1.9400994691   0.8158709230
C    0.0187335565  -0.4659705619  -0.3076708639
C   -2.4397641392   1.8258228181  -1.9218807043
C    0.6085760320   0.5509731671   0.4320980065
C    0.8116213171  -1.4675841960  -0.8608781446
C   -2.1474934281   3.6135551551  -0.9227952377
C    2.7993841029  -0.4278802095   0.0503430262
C    1.9864324261   0.5584109651   0.6010621489
C    2.1813951128  -1.4456758580  -0.6800176997
C    4.2644863263  -0.3892848683   0.2227811110
C    4.9543542949   0.8231871826   0.1623618821
C    4.9939068306  -1.5583543102   0.4466972057
C    6.3310577381   0.8662759626   0.3236969342
C    6.3710267709  -1.5151654571   0.6086992265
C    7.0455327217  -0.3029317213   0.5484529080
H   -3.8224988446  -0.5666841635  -1.0865083946
H   -1.9641675233   0.5123183323   1.0916817066
H   -3.3659171348  -2.8969835306  -0.9373036115
H   -2.0311978933  -2.7866478664   0.2094362756
H   -3.4428591204  -3.7491314247   0.5974706978
H   -3.7559523821  -0.6118981958   2.7198537914
H   -2.2264949494  -1.3788463539   2.2792816566
H   -3.5762294393  -2.3584401708   2.8109258632
H   -5.8863338703  -1.2142076011   1.3967719096
H   -5.4861456715  -2.9131923561   1.2784059655
H   -5.7416309736  -1.9842091283  -0.1901581429
H   -5.3684191862   0.4967044093   0.1394110116
H   -2.6217676615   1.0569431690  -2.6558881593
H    0.0335224594   1.3491356353   0.8799355367
H    0.3514515636  -2.2579131530  -1.4402280317
H   -2.0474819827   4.6687314968  -0.7241820292
H    2.4249690529   1.3538387322   1.1901234885
H    2.7783711033  -2.2256503887  -1.1353005463
H    4.4138610187   1.7408005471  -0.0340469746
H    4.4809752832  -2.5097782602   0.5152855479
H    6.8468613033   1.8157643054   0.2646400313
H    6.9174248949  -2.4314013273   0.7903821250
H    8.1195818030  -0.2696358756   0.6746548504
*