! 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   -2.3946760408   0.5314988512  -0.9460312027
O    4.7596155347  -0.4263792711  -0.3239345026
O   -2.6369846591   0.1112443078  -2.3083751879
O   -3.0337565144   1.7306863434  -0.4385128474
O    1.2487146920   2.4454229544   0.1023545685
O   -0.0824085519  -1.2478020070  -1.3795575150
O   -1.5917202281   1.1703782009   2.0516640850
O   -3.6641990526   1.1730248245   2.8923350432
N    3.2469870754   1.2603339239   0.0020556620
N    1.4626657984   0.2307446580  -0.6195226141
N   -0.7596689279   0.8305511723  -0.7621169157
N    2.4854491262  -0.6774425904  -0.7687720890
C   -2.7645725517  -0.8240184207   0.1345898534
C    3.5228691874  -0.0211383590  -0.3901138596
C   -2.9770459961  -0.6221020433   1.5003663851
C    1.9059993341   1.4480097251  -0.1375332415
C    0.1734254290  -0.1476742522  -0.9600227812
C    5.0876459116  -1.7631254230  -0.7724436572
C   -2.9594643721  -2.0687696753  -0.4444801108
C    5.6701340860  -1.7456042072  -2.1670599665
C    4.1951980028   2.2402619287   0.4875693318
C   -3.3908206480  -1.6984936616   2.2724433779
C   -3.3470297060  -3.1376245138   0.3484331676
C   -3.5614175199  -2.9522581968   1.7034301955
C   -2.8036309607   0.6815669311   2.2072583527
C    4.7219712047  -1.2655653874  -3.2548230353
C   -1.3075694318   2.4365557914   2.6585241209
H   -0.4893301416   1.7239625814  -0.3474408850
H    4.2083013751  -2.4039484936  -0.7081750163
H    5.8221970642  -2.1232725919  -0.0548335343
H   -2.8230738530  -2.2142481439  -1.5055103690
H    6.5837198752  -1.1464695552  -2.1706915407
H    5.9790717907  -2.7730695343  -2.3750858818
H    4.6653250340   1.8949699214   1.4047160569
H    4.9557219049   2.4384256863  -0.2630998089
H    3.6626093618   3.1630192199   0.6945964884
H   -3.5679239260  -1.5617152012   3.3305675808
H   -3.4912733223  -4.1094418429  -0.1018309944
H   -3.8709175436  -3.7816237038   2.3238594732
H    5.1907571997  -1.3641641289  -4.2338789615
H    3.7996577283  -1.8467846026  -3.2697974434
H    4.4543292435  -0.2148858291  -3.1353388705
H   -0.2796058070   2.6664509992   2.3986311473
H   -1.4024722920   2.3825194633   3.7417527482
H   -1.9635719351   3.2145297338   2.2704901817
*