! 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   -1.3969622237   0.8192419186  -1.5716543172
O   -2.0302635633   0.0047138419   2.0453898365
N   -1.7226708615  -0.1414872686  -0.2161736357
C    2.1447070954  -2.2134747392  -0.2258714770
C    0.7654308858  -1.9024488090  -0.7986511404
C    2.4949368189  -1.4375674198   1.0464987100
C   -0.3896520809  -2.2058879328   0.1481331314
C    2.2488736197   0.0679450241   0.9826250820
C   -1.7144933163  -1.5978046404  -0.2897450134
C    3.0095136078   0.7967802245  -0.1175352690
C    2.7359405859   2.2931353137  -0.1093634471
C   -1.8165782184   0.5495901338   0.9631145485
C   -1.6338965299   1.9648181404   0.6950574185
C   -1.4027743210   2.2278804638  -0.6019504756
H    2.8900169340  -2.0054254213  -0.9984358538
H    2.2257097577  -3.2844564518  -0.0166856434
H    0.6232418055  -2.4656139856  -1.7254610904
H    0.7448869581  -0.8497633501  -1.0923806966
H    3.5480623880  -1.6180198048   1.2827530599
H    1.9325482126  -1.8442680787   1.8916459058
H   -0.1688993495  -1.8619429112   1.1608494278
H   -0.5303071492  -3.2875755298   0.2229792047
H    2.5217450763   0.5039949007   1.9487896518
H    1.1775930364   0.2697217838   0.8667548669
H   -2.5287483120  -1.9593737881   0.3378749057
H   -1.9613600913  -1.8886839723  -1.3118631629
H    4.0825211313   0.6154279842  -0.0010053114
H    2.7398565206   0.3907111178  -1.0966763952
H    3.0353109886   2.7472696297   0.8373086805
H    3.2752914788   2.8073722202  -0.9058836542
H    1.6714289276   2.4974947726  -0.2479595174
H   -1.6789083217   2.7110343521   1.4733198629
H   -1.2381753054   3.1903440508  -1.0637783924
*