! 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
S   -2.4888314441   0.7330239011  -0.8933344108
O    4.7006186691  -0.0634866956  -1.1319142039
O   -2.8947504084   0.5326294451  -2.2669268444
O   -3.0888216815   1.7984548102  -0.1123755159
O    1.1992138927   2.5870481289   0.0789259303
O   -0.2033959017  -0.8310231110  -1.9083174074
O   -1.3122793103   0.8902222575   2.0591679131
O   -3.2768954520   0.6934246303   3.1089296376
N    3.1970574647   1.4899485234  -0.3801848920
N    1.3841029000   0.5597447374  -1.0723486232
N   -0.8536060192   1.0796460347  -0.8653351796
N    2.4032421617  -0.2789764069  -1.4617716122
C   -2.6801952617  -0.7977144673  -0.0214106185
C    3.4571011516   0.3113275505  -1.0240460522
C   -2.7257802375  -0.8305267072   1.3741421225
C    1.8479486453   1.6707066961  -0.3934649147
C    0.0734067187   0.1903891930  -1.3322046867
C    4.9953230068  -1.3804910946  -1.6570282456
C   -2.9131416484  -1.9395891856  -0.7725821501
C    5.2825175430  -2.3544191218  -0.5371458511
C    4.1660025877   2.3793584894   0.2239941077
C   -3.0139468150  -2.0351857054   1.9997481609
C   -3.1716688250  -3.1395654451  -0.1285523086
C   -3.2227090998  -3.1863340355   1.2539816988
C   -2.4932174551   0.3471941745   2.2622321936
C    4.1066012955  -2.6333612944   0.3862289582
C   -0.9728789943   2.0439307700   2.8376161898
H   -0.5569657804   1.8967264391  -0.3286315633
H    5.8748476539  -1.2411843258  -2.2823614460
H    4.1772548009  -1.7213117914  -2.2915830468
H   -2.9065163308  -1.9056782437  -1.8515587710
H    5.6007312752  -3.2827366652  -1.0179345363
H    6.1406359438  -2.0007607655   0.0391425258
H    4.8691489239   2.7399375161  -0.5218689120
H    3.6381318916   3.2294564103   0.6440650241
H    4.7039856806   1.8741217958   1.0219363384
H   -3.0629658208  -2.0797459072   3.0791696966
H   -3.3449389990  -4.0312471688  -0.7140121469
H   -3.4332616428  -4.1185204244   1.7591701488
H    3.2391478153  -2.9948241643  -0.1666074642
H    4.3736533756  -3.3967786323   1.1169927100
H    3.8020586432  -1.7497459214   0.9488468408
H   -1.6685718605   2.8603227727   2.6519476046
H    0.0214515048   2.3355982061   2.5186687738
H   -0.9567866986   1.8102568740   3.9003608851
*