! 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   -2.5019401615   0.7949538519  -1.0895690419
O    4.5919587192  -0.5607044171  -0.8604692239
O   -2.8823961508   0.5122867827  -2.4557196476
O   -3.0494640063   1.9544574129  -0.4112705262
O    1.2578897630   2.4368689385  -0.0435481401
O   -0.3082086346  -1.0173345049  -1.8414872526
O   -3.1645946588   1.0534464758   2.9065790448
O   -1.1711580336   1.0602850673   1.8916169768
N    3.1850777310   1.1653578460  -0.3113682004
N    1.3376092502   0.3042248796  -1.0046051095
N   -0.8494716316   1.0345833664  -1.0313277841
N    2.3076468824  -0.6352798970  -1.2717245430
C   -2.8178906420  -0.6444844949  -0.1061195963
C    3.3828574212  -0.0787333052  -0.8419882590
C   -2.7899736238  -0.5754419876   1.2883365757
C    1.8539034050   1.4380060567  -0.4022770031
C    0.0211830305   0.0255748557  -1.3357733848
C    4.7663913489  -1.8946794561  -1.3824286160
C   -3.2128571617  -1.8001884023  -0.7599402491
C    6.2287621613  -2.2500177414  -1.2794122573
C    4.1943869035   2.0365694495   0.2504058504
C   -3.1684982957  -1.6949716321   2.0152399482
C   -3.5694444398  -2.9153847661  -0.0170862378
C   -3.5477128426  -2.8616033622   1.3656223511
C   -2.2802236953   0.6119226829   2.0365144935
C    6.7604184917  -2.2757113409   0.1451546458
C   -2.7692944375   2.1465528974   3.7426794663
H   -0.5212924277   1.8454462988  -0.5027659160
H    4.4282340496  -1.9184907535  -2.4199247319
H    4.1505153823  -2.5853765751  -0.8015090840
H   -3.2538070379  -1.8408738644  -1.8381192354
H    6.3336305942  -3.2387308273  -1.7313892039
H    6.8173833047  -1.5678641710  -1.8972561508
H    3.7200340302   2.9642921161   0.5540588744
H    4.6547041731   1.5783366065   1.1220404150
H    4.9563387595   2.2624661950  -0.4908340739
H   -3.1536000319  -1.6676753350   3.0961130970
H   -3.8708361023  -3.8197847284  -0.5259231897
H   -3.8300568994  -3.7274298838   1.9478592783
H    6.7334769446  -1.2907991350   0.6113124446
H    6.1825103281  -2.9570589600   0.7719190503
H    7.7963621034  -2.6135717364   0.1617922803
H   -2.5228728963   3.0262285937   3.1495907260
H   -1.9194349298   1.8777400000   4.3686246394
H   -3.6274014215   2.3634188790   4.3708624504
*