! 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   -4.7332030260   0.0257093026   1.3425192226
O   -1.1610513329   0.1731741161   1.2273451666
O   -1.2700553800  -0.9181532774  -1.2159315649
O   -1.6042658066   1.2736545598  -1.5287603079
O   -0.0640521638  -1.7037748261   1.7857370904
O   -5.3657624041   2.1221776822   1.7914968949
O    3.2563223861   1.0463283648   0.1635071385
O    5.9639922873   0.8136614274   0.6261629847
O    7.9516613104  -0.8537546818   1.0720315821
O    5.7386108588   1.9980283656  -1.3492106059
O    5.1350021840   0.0693466869  -2.3078048770
N    2.0673603088  -0.8780351314   0.1776820598
N    4.1630673865  -2.3436524214   0.6029708652
C   -3.3946792323  -0.0709024689  -0.6356717281
C   -3.4631369885   0.4102863376   0.8290779973
C   -2.4310344894  -0.2337636445   1.7676138784
C   -4.4214893016   0.6442773838  -1.5333505988
C   -2.0067656608   0.1958315732  -1.1754510448
C   -2.5530850297   0.2285408025   3.2031037338
C   -5.8417439980   0.1653597242  -1.3880325293
C    0.7719318760  -0.2975169422   0.0086338268
C    0.1450822568  -0.7976105586  -1.3195270169
C   -0.1665321099  -0.7020511805   1.1316050922
C   -5.5843261812   0.9352498032   1.8134639710
C   -6.8400307827   0.3288094415   2.3958749795
C   -6.1684170461  -1.1764487970  -1.5815856945
C   -6.8684289239   1.0633622223  -1.1138582465
C   -7.4817001672  -1.6098347907  -1.4855060318
C   -8.1864272566   0.6327725840  -1.0158913002
C   -7.0006326344   0.8088704762   3.8393993347
C   -6.9253207381  -1.1863377505   2.3015084278
C   -8.4973697986  -0.7064110238  -1.1961440058
C    3.2054302706  -0.1692835589   0.2677001526
C    4.4124447920  -1.0349360932   0.5123394766
C    5.6895356984  -0.5168757736   0.6543362879
C    6.7503832497  -1.4060413028   0.9139645688
C    5.1626775171  -3.1723939856   0.8249724362
C    6.4758365459  -2.7622529862   0.9898291007
C    6.6405239124   1.3266579810  -0.4918758354
C    4.0769719292   2.1163473941  -3.0188082333
C    5.0086205424   1.2627402826  -2.2012546483
C    4.8861301220   2.8832723094  -4.0700802144
C    2.9893708372   1.2740129449  -3.6633967318
C    9.0578590711  -1.7096113658   1.3259879053
H   -3.5700212095  -1.1495431914  -0.6525672504
H   -3.3478833396   1.4975136294   0.8573863773
H   -2.5171656850  -1.3228082662   1.7164213933
H   -4.1231102131   0.4912754946  -2.5742204715
H   -4.3731021455   1.7212459583  -1.3605828274
H   -1.7386832077  -0.1811698956   3.7995632965
H   -3.4799142621  -0.1297927962   3.6490509082
H   -2.5262034919   1.3157440813   3.2819190814
H    0.8710143753   0.7873018391  -0.0053761979
H    0.4380057847  -0.1543906037  -2.1490845897
H    0.4947315447  -1.8070981548  -1.5225350610
H   -7.6585649059   0.7588171958   1.8101776626
H   -5.3912476852  -1.8948323631  -1.8156933649
H   -6.6392997645   2.1132191478  -0.9751899124
H    2.1456499729  -1.8810596585   0.2866425233
H   -7.7135416576  -2.6562497708  -1.6364651488
H   -8.9687565127   1.3479710768  -0.7967931199
H   -7.9445400074   0.4428998622   4.2425966511
H   -7.0091569420   1.8949833630   3.9122368736
H   -6.2009737207   0.4289571712   4.4777682943
H   -6.8527274454  -1.5404115880   1.2743985880
H   -7.8885773686  -1.5154737089   2.6919411142
H   -6.1500467033  -1.6760636524   2.8923606343
H   -9.5221286239  -1.0448154221  -1.1170040160
H    4.9203748531  -4.2260759236   0.8828740513
H    7.2436054860  -3.4980027177   1.1815619540
H    7.3188249018   2.0965114784  -0.1354217843
H    7.1969117805   0.5611276934  -1.0346812785
H    3.6174470331   2.8439558534  -2.3447928610
H    5.6333217447   3.5364539756  -3.6208701724
H    4.2172473908   3.5063883275  -4.6631718308
H    5.3956812491   2.1991573224  -4.7503390227
H    3.3986292516   0.5503942929  -4.3687626396
H    2.2985383402   1.9155454357  -4.2097193975
H    2.4088410469   0.7260367993  -2.9202553682
H    9.2273170922  -2.4006702978   0.4984783391
H    9.9244379968  -1.0630591785   1.4301092286
H    8.9229939368  -2.2738862349   2.2502980895
*