! 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   -2.1259762769   2.2503235571   0.4972269628
O   -3.3160879330  -1.3114481825  -0.7925849255
O   -3.3458457277   2.2891017374   1.2644849093
O   -1.5023880729   3.4785573807   0.0609079500
O   -2.1319931756  -0.2900556506   2.0776904672
O    3.1255960787   2.2282557457  -0.2260602550
O    4.0697373456  -2.2674360244   0.4206943687
N   -2.4253423016   1.2816162902  -0.8148418913
N   -0.9071806967   1.4848731565   1.3441094109
N    0.1008630370  -0.5476286875   1.8759924616
N    1.6179478998   0.8823359916   0.8483844598
N    2.0882528332  -1.4077602241   1.1714254495
C   -1.6989949325  -2.9283709687  -0.2415568992
C   -2.6037796726  -4.1306426095  -0.4276117075
C   -2.5041279223  -3.5018519195   0.9031820195
C   -2.1370372827  -1.6364532240  -0.7982717163
C   -1.1144088519  -0.7252690832  -1.3810978067
C   -1.3156183921   0.6675419580  -1.4451882642
C    0.0477241891  -1.2543072699  -1.9430517019
C   -0.3812043282   1.4733484965  -2.0823195971
C    0.9896568388  -0.4434265345  -2.5537944725
C    0.7688566410   0.9223889337  -2.6267457629
C   -1.0584107792   0.1847287838   1.7792815642
C    1.3234015059  -0.3373075033   1.2618400676
C    2.7839541978   1.0347680677   0.2269544211
C    3.2529204942  -1.2373575942   0.5601781406
C    3.6670717494  -0.0150438490   0.0456405968
C    2.2598069679   3.3366068919   0.0072112769
C    3.6706282121  -3.5419910417   0.9200536360
H   -0.6372925012  -3.1282727820  -0.2161986167
H   -3.5075786028  -3.9783109836  -1.0035835112
H   -2.1062191356  -5.0751192496  -0.6002489133
H   -1.9334387285  -4.0012391366   1.6743525842
H   -3.3372010769  -2.9116924989   1.2599595189
H    0.2141429539  -2.3227118086  -1.9297346081
H   -0.5556407289   2.5368005584  -2.1665895938
H   -3.2107871517   0.6525848128  -0.6582679932
H    1.8804212323  -0.8804636658  -2.9824854819
H    1.4846326083   1.5663004958  -3.1197133482
H   -0.0449339829  -1.4923466936   2.2068449119
H    4.6161047622   0.1105836257  -0.4544115598
H    2.0794538554   3.4928232080   1.0705459908
H    1.3095170006   3.2236754169  -0.5142436838
H    2.7764235365   4.2032430824  -0.3952509573
H    2.7612824323  -3.8968929263   0.4361074410
H    3.5223479338  -3.5241293747   1.9990207264
H    4.4881259509  -4.2169101875   0.6830514670
H    0.0547330028   1.7517035338   1.0807241256
*