! 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   -2.0607059482   0.7566786071  -1.3181689689
O   -2.6835317434   1.9452920999  -1.8527842638
O   -1.9643691476  -0.4299762548  -2.1405941501
O   -1.0507802854   2.7236475745   0.6028941090
O    5.4333761914   0.7904258869   1.2032068362
O    2.9847757011  -1.1379105890  -2.2380451595
N   -3.8852313395   0.9998522430   0.7405393631
N   -0.5045163593   1.0876432121  -0.8708895540
N   -4.3312219729   0.3854490688   1.8205870668
N   -0.5176630698  -1.8064421525   0.1960684168
N   -1.7931721971  -3.0267452651   1.5081338858
N    0.0030120516  -2.9729110470   0.4649001971
N    1.0981930485   2.0342389877   0.5183974481
N   -0.7322468100  -3.7121243624   1.2403831736
N    3.2647529852   1.4264936660   0.8611919563
N    2.0290402303   0.4389287912  -0.8884251766
C   -2.8560038392   0.3230779779   0.1847653271
C   -2.6312266124  -0.8011046783   0.9644788298
C   -3.5942356987  -0.6962974944   1.9733588558
C   -1.6522459069  -1.8582161290   0.8624765080
C   -4.5121680230   2.2463956652   0.3392353696
C   -0.2101184394   2.0002106562   0.1087370807
C    2.1742764212   1.2577603047   0.1381407087
C    1.2860293379  -3.4038510910  -0.0418296071
C    4.3076640226   0.6816982551   0.5200710543
C    3.0826900080  -0.3001937040  -1.2192897178
C    4.2819260659  -0.2251023153  -0.5340182378
C    5.4924394450   1.6953707591   2.3044100254
C    1.7823306956  -1.1547354273  -3.0047575754
H   -3.7629064393  -1.3637605749   2.8027611045
H    0.2483973762   0.4516897612  -1.1733503353
H   -5.0306866307   2.1371345587  -0.6089435325
H   -3.7782936525   3.0423436842   0.2715161305
H   -5.2344696149   2.4940442272   1.1088660356
H    1.2614914716  -3.4459381014  -1.1266853877
H    1.4875722359  -4.3951245256   0.3482786514
H    2.0622450475  -2.7230618843   0.2959813258
H    5.1394781234  -0.8239071838  -0.8031390690
H    5.3266176124   2.7247966803   1.9893481171
H    6.4977153485   1.6020455328   2.7050752410
H    4.7725915296   1.4337821796   3.0790945563
H    1.5968466893  -0.1912179509  -3.4791413210
H    0.9158298428  -1.4369806632  -2.4056584633
H    1.9339714424  -1.9063532223  -3.7737872004
H    1.2785909262   2.6796607211   1.2763424746
*