! 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    2.8441584561   0.4438725571   0.8646747990
O    0.5001792714   1.6572781966  -0.4149959231
O    3.5538417151   1.3204030575  -1.0603561142
N    0.6466533798  -0.5797553542  -0.4625024847
C    1.9400556642  -0.4529218733  -1.1348886734
C   -0.0129979362  -1.8451015006  -0.4056585474
C   -0.6772032516  -2.2943067145  -1.5564191205
C    0.0104375517  -2.6026555764   0.7653046442
C   -0.0095865676   0.5715281861  -0.1768014917
C   -1.3739043611   0.4455265262   0.4715525924
C    2.6876914701  -1.7790639374  -1.2066626445
C    2.8389858472   0.5624345302  -0.4482598052
C   -1.3200655312  -3.5239616286  -1.5162366287
C   -0.6481568000  -3.8326345515   0.7663401371
C   -2.0344627218   1.7784623028   0.6558553587
C   -0.6980393200  -1.4715805336  -2.8095365017
C    0.6914064628  -2.1464183554   2.0201444995
C   -1.3054687145  -4.2912155871  -0.3597144529
C   -1.6808235477   2.6040311239   1.7197513802
C   -3.0022501352   2.2175567358  -0.2409391110
C   -2.2841068486   3.8421473021   1.8849313608
C   -3.6088054512   3.4568300919  -0.0794354066
C   -3.2502503229   4.2730555565   0.9839554493
C    3.6679165225   1.3457096698   1.6045817915
H    1.7945645650  -0.0788782787  -2.1524230670
H   -1.2506756118  -0.0570498870   1.4357183628
H   -2.0081099374  -0.2152528303  -0.1237903503
H    3.6593411961  -1.6186237662  -1.6730203027
H    2.8500439254  -2.2128798945  -0.2205274476
H    2.1546040172  -2.5037509652  -1.8196141851
H   -1.8382187862  -3.8829191099  -2.3966358447
H   -0.6404059183  -4.4334076085   1.6677405481
H   -1.0097942065  -0.4413189829  -2.6294879725
H    0.2841623837  -1.4304022312  -3.2843966271
H   -1.3861523670  -1.8959696110  -3.5380923514
H    1.2819158728  -1.2460776054   1.8810296309
H   -0.0418127629  -1.9452780617   2.8036937676
H    1.3537994741  -2.9244062225   2.4011190028
H   -1.8100302730  -5.2483160661  -0.3399358364
H   -0.9321932490   2.2740379431   2.4302204887
H   -3.2904046980   1.5849844818  -1.0723511648
H   -2.0010908969   4.4719118022   2.7183075401
H   -4.3621852445   3.7824079811  -0.7847893096
H   -3.7226014250   5.2379951407   1.1131551131
H    3.5424521761   1.0762985524   2.6487836509
H    3.3495733414   2.3777735283   1.4598893087
H    4.7177777212   1.2468107634   1.3316456395
*