! 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   -0.9174716140  -1.0495654117  -0.9800074604
O   -2.1167581031  -0.2670831010   1.7392829255
O   -1.7774071305  -0.6179537087  -2.9946178721
O    0.9128200019   0.9242139304  -1.9530144724
N   -0.6360088011   1.5498799719  -0.4279901875
N    1.6542117862   1.8234364141  -0.0007021031
N    2.9585735743   3.1193979997   1.2080948800
C   -1.6995046873   1.1389993822  -1.3406134973
C   -1.9644163995   2.1624577087  -2.4406729135
C   -0.9850602546   1.7486585642   0.9834772501
C   -1.4546607656  -0.2632528112  -1.8868248045
C    0.6199647878   1.3979444606  -0.8736831856
C   -2.3136555807   3.5325308654  -1.8822160374
C   -0.9938350540   0.4902023945   1.7712381304
C   -0.5127602398  -2.3708949209  -1.3624007498
C    0.3079199521  -2.9334139228  -0.2243828011
C   -0.0560284860  -0.1121915046   2.5414050553
C    0.7934608179  -4.3387646993  -0.5385620722
C    2.7297480986   1.0503830568   0.3691549157
C    1.8515197401   3.0621368778   0.5282356788
C   -0.6419830890  -1.3249231657   3.0142466583
C   -1.8885769253  -1.3657381383   2.4917635422
C    3.5092964035   1.8657337045   1.1253020386
C    1.6129270504  -4.9773938815   0.5379323752
C    1.9344760321  -4.4444151740   1.7116402514
H   -2.6103127314   1.0611749835  -0.7381999676
H   -1.1053151627   2.2355601004  -3.1089678037
H   -2.7979946397   1.7969503845  -3.0412030624
H   -1.9621078047   2.2305115481   1.0100499042
H   -0.3039880139   2.4523856349   1.4520656302
H   -2.5588016383   4.2192866484  -2.6920094465
H   -3.1791121419   3.4870851890  -1.2184610443
H   -1.4869998311   3.9745455621  -1.3250380755
H    0.0753517587  -2.3238650599  -2.2819801105
H   -1.3962478795  -2.9841121824  -1.5553729753
H   -0.2919489018  -2.9395724935   0.6881601380
H    1.1620164487  -2.2760424109  -0.0386487363
H    0.9343996822   0.2597478839   2.7525057388
H    1.3819016951  -4.3364342529  -1.4626669838
H   -0.0612418187  -4.9907766466  -0.7505068574
H    2.8265570623   0.0157972386   0.0858884661
H    1.1737477901   3.8828700862   0.3517656979
H   -0.1925385148  -2.0647271764   3.6562664536
H   -2.6972684178  -2.0744069993   2.5698303586
H    4.4374934258   1.6185135860   1.6142192346
H    1.9667930535  -5.9785059307   0.3102374776
H    2.5343102701  -4.9932245711   2.4262209246
H    1.6198864249  -3.4525511350   2.0146551723
*