! 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   -1.1839245342  -0.8934433270  -0.4993757617
O    1.8664836881  -0.8953084446  -0.5705564526
O   -3.1167287715   0.1255905096  -0.0175236376
O   -0.8561389417   1.9073968370  -1.2924934735
N    0.1804646900   1.2043952990   0.5892203461
N    1.3837206154   2.2515292494  -1.1362164591
N    2.9904045973   2.5277445344  -2.6146970740
C   -1.1016326790   0.7764323326   1.1448495166
C   -1.8716183557   1.9324280674   1.7716903518
C    1.3939988724   0.6726452415   1.2089819891
C   -1.9271015172  -0.0086556670   0.1292908947
C    0.1499442211   1.7775598361  -0.6238497325
C   -1.1037148988   2.5857955775   2.9097777894
C    1.6851744716  -0.7090486679   0.7556433490
C   -1.7770903893  -1.7278724314  -1.5036717593
C   -2.6605861804  -2.8312492496  -0.9599850287
C    1.7925989257  -1.8892471501   1.4090077871
C   -2.0038523807  -3.7583206373   0.0667170769
C    2.2884085731   3.1182313718  -0.5648552544
C    1.8575943791   1.9379701552  -2.3721520349
C    2.0479493368  -2.8775392686   0.4083606971
C    2.0726562488  -2.2157249115  -0.7701485478
C    3.2630084298   3.2755584869  -1.4970538461
C   -1.6801931578  -3.0889866748   1.3719498220
C   -2.5513379522  -2.9031866759   2.3571191659
H   -0.8644992872   0.0575591266   1.9376311872
H   -2.1245778392   2.6732049581   1.0109629267
H   -2.8159010229   1.5439342466   2.1550949278
H    1.2561068445   0.6719273046   2.2887859169
H    2.2382134779   1.3334038838   1.0217832797
H   -1.6945404396   3.3855239270   3.3556636392
H   -0.8746241066   1.8687684397   3.7003613318
H   -0.1644573928   3.0287223173   2.5764804113
H   -0.9226027047  -2.1530867077  -2.0293351698
H   -2.3309244214  -1.1106568920  -2.2143602225
H   -2.9558325466  -3.4259273049  -1.8287230867
H   -3.5809871871  -2.4210739445  -0.5424596096
H    1.6918936425  -2.0390685530   2.4722076137
H   -1.0963676189  -4.1923593743  -0.3611651196
H   -2.6921095292  -4.5876487128   0.2455833214
H    2.1422642660   3.5654674448   0.4037548903
H    1.3384918064   1.2628611065  -3.0338529677
H    2.1858527671  -3.9365190183   0.5526269030
H    2.2282101206  -2.5326155295  -1.7886906584
H    4.1434612789   3.8933350290  -1.4260245495
H   -0.6665632385  -2.7226511177   1.4927179075
H   -2.2706564592  -2.3959527627   3.2717272129
H   -3.5775936537  -3.2485571185   2.2911132883
*