! 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   -2.2501157007   0.5653264757   1.5672937171
O    4.6622671823  -0.3635047505  -0.3678573370
O   -2.9559096928   1.7885980129   1.2388110369
O   -2.2636134771   0.0721786394   2.9264442065
O    1.1507425886   2.5224314867  -0.0263212747
O    0.1027684543  -1.2222554588   1.5457941801
O   -1.9791429174   1.3598709747  -1.4903650614
O   -4.1663568894   1.4105734084  -1.9544455201
N    3.1278640075   1.3419690971  -0.3450178163
N    1.4978167691   0.2927385600   0.5908479592
N   -0.6669925191   0.8751250299   1.1276855354
N    2.5269372302  -0.6175869741   0.5115260317
C   -2.8069200532  -0.7318428308   0.4944549971
C    3.4677805283   0.0503665225  -0.0534598994
C   -3.2644642172  -0.4556589508  -0.7962064312
C    1.8408842597   1.5219994838   0.0587495713
C    0.2838672179  -0.1061613594   1.1297517746
C    4.9786512616  -1.7443455350  -0.0934972917
C   -2.8950588176  -2.0088478115   1.0275494255
C    6.3786233560  -2.0079769331  -0.5934267065
C    3.9626070899   2.3336142166  -0.9888970953
C   -3.8193144338  -1.4893792732  -1.5374816007
C   -3.4223070528  -3.0350667263   0.2590624763
C   -3.8854199996  -2.7746202089  -1.0191432153
C   -3.2053127726   0.8825757366  -1.4552907546
C    6.7673833204  -3.4586208483  -0.3507768665
C   -1.7885891356   2.6483222021  -2.0865003719
H   -0.4659049122   1.7833109588   0.7046002581
H    4.2520407972  -2.3829982851  -0.6008270005
H    4.9020368530  -1.9204061815   0.9817398206
H   -2.5670826707  -2.2123568021   2.0357915034
H    6.4344846086  -1.7837117750  -1.6609011591
H    7.0818289615  -1.3451921193  -0.0844767892
H    4.2157984278   2.0226549831  -1.9992115677
H    3.4126776412   3.2679918134  -1.0378419541
H    4.8711243799   2.4944985178  -0.4148083277
H   -4.1887452207  -1.2941408806  -2.5349695722
H   -3.4806582859  -4.0324432264   0.6711435286
H   -4.3077315601  -3.5698922312  -1.6173251101
H    7.7785538908  -3.6504642481  -0.7075760076
H    6.7399720739  -3.7095023752   0.7105170465
H    6.0989422601  -4.1450846678  -0.8723436367
H   -0.7293841908   2.8644286690  -1.9938790520
H   -2.3626536677   3.4129027168  -1.5647987389
H   -2.0638781860   2.6369532682  -3.1399926223
*