! 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   -1.5465619387  -1.4078042608  -0.0540062714
O   -0.6337717852  -0.4600596733   0.9231565062
O   -1.4621649563  -2.7034737803   0.5719121541
O   -1.0867731880  -1.2159134632  -1.4088803470
N    1.8789933903   2.3605608875  -0.5247821362
N   -0.3022532562   1.5418346419  -0.1156382755
N   -3.0751365045  -0.8616513102   0.0855702860
N    0.0339456137   3.5534011870  -1.1731089440
C    2.1545719626  -1.0631771766   1.0483736587
C    2.3582134110  -2.1386927797  -0.0210316945
C    1.5965832368   0.2145785017   0.4954141504
C    2.8341027301  -3.4603914483   0.5642935687
C    2.3940138530   1.2603713980   0.0001934265
C    0.2419836563   0.4657740475   0.3904814711
C    3.0613946381  -4.5231858776  -0.4991018754
C    0.5447377669   2.4602898482  -0.5798660023
C    3.8840748312   1.1691652598   0.0564772264
C   -1.3731554199   3.8893398966  -1.1614678143
C   -3.3952624442   0.4024498669  -0.5783777590
C   -3.6767400586  -0.9769286338   1.4147047541
C   -1.8790500901   4.4155944811   0.1710684681
H    1.4939406866  -1.4527847365   1.8253465809
H    3.1079660929  -0.8669022183   1.5438794969
H    3.0788300009  -1.7846191687  -0.7650134698
H    1.4235799093  -2.3018511777  -0.5648144857
H    3.7584856531  -3.2992887743   1.1268378373
H    2.0953562090  -3.8176018304   1.2880374062
H    3.3726365011  -5.4707181101  -0.0577776441
H    2.1513418675  -4.7112945329  -1.0720602880
H    3.8363837164  -4.2190830883  -1.2050489844
H    4.2478824190   0.2676182244  -0.4378662208
H    4.2331765335   1.1279221311   1.0898324059
H    4.3417119160   2.0310169079  -0.4224065641
H    0.6902261556   4.2848178503  -1.3914644373
H   -1.5249635911   4.6392739868  -1.9364788491
H   -1.9489200318   3.0141867693  -1.4621189668
H   -3.0221927254   1.2663307343  -0.0273360608
H   -4.4792373150   0.4649077197  -0.6387909958
H   -3.0063005676   0.4225859876  -1.5909390731
H   -3.3219934711  -0.2029999936   2.0982149111
H   -4.7517733926  -0.8652670623   1.2968076704
H   -3.4939192021  -1.9547821719   1.8487306327
H   -1.7541110504   3.6803763807   0.9656202907
H   -2.9414247232   4.6522466633   0.1006714351
H   -1.3539073285   5.3257748383   0.4626963340
*