! 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    1.9312954487   1.8596624775  -0.5029453087
O    2.7364670378   0.4903272568  -0.2272586150
O    1.0156303156  -1.5223698807  -0.1609764468
O    2.2295442303   2.6539946096   0.6581563502
O    2.2158546146   2.3202203938  -1.8340667718
O   -1.5300701117   1.5451187233   3.5654457377
O   -5.0874231504  -0.8690808058   1.8172599796
O   -0.0134096874   0.5844200264  -2.4475070299
N    0.3438985400   1.4625239462  -0.3640017866
N   -1.6199826188   0.3493956225  -0.8853005996
N   -1.5445258661   0.9536755323   1.3569241576
N   -3.3506914611  -0.2678243069   0.4570555032
C    2.8120219122  -0.4867657360  -1.2207047836
C    1.9227899868  -1.5629368037  -1.1495306192
C    3.7851198167  -0.3997402869  -2.1935341843
C    2.0344537887  -2.5610855640  -2.1125640446
C    3.8879202379  -1.4047754426  -3.1453848348
C    3.0089412268  -2.4745348403  -3.0985629062
C    0.1247517767  -2.6212150604   0.0280517104
C   -0.3867356948   0.7779989776  -1.3140700452
C   -2.1868868941   0.3477854098   0.3729897510
C    0.7872168248  -3.8113158467   0.6853337194
C   -2.1300440160   0.9480200111   2.5514087289
C   -3.9216317708  -0.2690451238   1.6548319388
C   -3.3522333166   0.3375150082   2.7685084743
C   -0.2720851333   2.1819319122   3.3476512789
C   -5.6958778504  -1.5208287389   0.7037597448
H    4.4673593592   0.4396838560  -2.2000565594
H    1.3706079036  -3.4138877591  -2.1107695610
H    4.6482368418  -1.3484556876  -3.9114430026
H    3.0764150916  -3.2635179957  -3.8353712167
H   -0.3518117774  -2.8954426711  -0.9167712999
H   -0.6571130685  -2.2332787759   0.6797917871
H   -0.0695166541   1.4874940725   0.5864731080
H   -2.1579564535  -0.1275852363  -1.5974378327
H    1.2149225943  -3.5377064829   1.6496566292
H    0.0350295496  -4.5806088496   0.8601656004
H    1.5733402161  -4.2534739284   0.0740807658
H   -3.8304603247   0.3321976240   3.7367012882
H    0.0075755401   2.6141034318   4.3040665418
H    0.4935871932   1.4654061547   3.0491612952
H   -0.3480468250   2.9799376032   2.6091825135
H   -5.9134872125  -0.8220118919  -0.1029342039
H   -5.0743558212  -2.3307629364   0.3236929503
H   -6.6274530615  -1.9326460286   1.0811965787
*