! 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   -2.7194986640   0.7989432170  -1.0430439063
O    4.3231379347  -0.6000001849  -0.2725103311
O   -3.0109335446   0.4481872295  -2.4163631970
O   -3.3253705964   1.9855772102  -0.4786429911
O    1.0137190466   2.5172529823   0.0741375461
O   -0.4915473098  -1.0307059829  -1.5750224039
O   -2.1100036276   1.3249044645   2.1160062403
O   -0.3522426738  -0.0606728906   2.1437049454
N    2.9198178537   1.1864174636   0.0642530705
N    1.1320190404   0.3490952623  -0.7944811838
N   -1.0725317016   1.0433223849  -0.8575544280
N    2.0960802264  -0.6251531840  -0.9228654539
C   -3.0119593671  -0.6332014232  -0.0331818880
C    3.1363667389  -0.0816144063  -0.4000778334
C   -2.4091329278  -0.8013058825   1.2144945015
C    1.6152270539   1.4888174857  -0.1771104426
C   -0.1763788363   0.0399415141  -1.1226805176
C    4.5084708676  -1.9455972747  -0.7654738727
C   -3.8289164312  -1.6148760179  -0.5710550723
C    5.9373945651  -2.3506839073  -0.5039562908
C    3.8869592175   2.0522738046   0.7042739113
C   -2.6227892862  -1.9886568457   1.8997220335
C   -4.0685589881  -2.7745701212   0.1497039872
C   -3.4605079366  -2.9638361479   1.3785284833
C   -1.4977299091   0.1912820443   1.8612582812
C    6.9657701489  -1.5162784565  -1.2513768017
C   -1.3649178567   2.3555345701   2.7775938858
H   -0.7567882135   1.9514539919  -0.5098350348
H    4.2807325467  -1.9647354394  -1.8337226591
H    3.8116123497  -2.6092851142  -0.2505302865
H   -4.2723323430  -1.4967860012  -1.5489911227
H    6.1330320775  -2.3328689390   0.5707655363
H    6.0166460799  -3.3959857242  -0.8107973601
H    4.2331183688   1.6144819393   1.6367005405
H    4.7321552070   2.2293581550   0.0449161537
H    3.4092518534   3.0024996746   0.9206201400
H   -2.1437317503  -2.1483226855   2.8561636697
H   -4.7135229257  -3.5354561899  -0.2661387116
H   -3.6262762474  -3.8764476525   1.9331142428
H    6.7855683194  -1.5382065787  -2.3274312795
H    6.9590315641  -0.4737458665  -0.9331995040
H    7.9704961913  -1.9016998275  -1.0789682873
H   -0.5081743218   2.6699588479   2.1842089310
H   -1.0280018131   2.0243174692   3.7587410489
H   -2.0521027365   3.1874304318   2.8914704648
*