! 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    1.7967303927   0.1182822946   1.5705363850
O    2.1029195878  -0.3640948010   2.9008187639
O    1.8406611293   1.5434746789   1.2987627971
O    2.8723316340   1.8438458593  -1.9402967611
O    0.9582115984   0.7639887061  -1.5257186783
O   -2.8723448673   2.3898920526  -0.4094845283
O    0.5365798191  -2.5502277038   1.5254878041
N    0.2460291700  -0.3255014165   1.1765334281
N   -1.4381194135  -1.8477421549   0.6893805431
N   -3.5271644393  -1.5156718873  -0.1321248038
N   -2.0814992114   0.3213113793   0.1552708308
N   -4.2555704418   0.6802555911  -0.6656347596
N   -5.6422388672  -1.1043115100  -0.9228255024
C    2.8583958300  -0.7124118177   0.4178597024
C    3.0188974959  -0.2259859075  -0.8815413968
C    3.6137646444  -1.7773712363   0.8814642589
C    3.9556422465  -0.8306178556  -1.7073824483
C    4.5295464675  -2.3845297075   0.0347171815
C    4.7003189323  -1.9112239333  -1.2546249634
C    2.1584761962   0.8476864728  -1.4602401360
C   -0.1631328305  -1.6293068233   1.1584211497
C   -2.3846301299  -0.9693996963   0.2186173510
C   -4.4485029593  -0.6449853442  -0.5677022924
C   -3.0662739295   1.0925745201  -0.2974577529
C   -1.6144790870   2.9782434543  -0.0360468062
C    2.1588331501   2.9036321522  -2.5904016353
C   -1.4803202676   3.1675010379   1.4564302574
C   -6.0310069852  -2.4931330035  -0.9584341929
H    3.5063281718  -2.1343809034   1.8949272075
H   -0.3781176332   0.3734730582   0.7458793902
H    4.0954006411  -0.4719478920  -2.7180765389
H    5.1132113869  -3.2205606411   0.3932081200
H    5.4179735915  -2.3780090226  -1.9148884538
H   -0.7910471008   2.3968290253  -0.4515630294
H   -1.6174851832   3.9440542233  -0.5379020007
H   -6.2912646359  -0.4256265880  -1.2870522669
H    2.9136524139   3.6122813115  -2.9155857569
H    1.6079312308   2.5360919953  -3.4547787399
H    1.4738772602   3.3953304923  -1.9006027358
H   -1.4568372640   2.2257861046   2.0026461063
H   -0.5485217952   3.6946278408   1.6610161191
H   -2.2964190805   3.7728849812   1.8501872124
H   -5.4734813427  -3.0679837989  -0.2268677030
H   -5.8672446730  -2.9338729029  -1.9427991117
H   -7.0885021877  -2.5713330482  -0.7201840468
H   -1.7249367586  -2.8178911178   0.7076105375
*