! 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   -2.1861182628  -0.7731000314   0.5891213230
O   -0.8720610965  -0.4597284345  -0.3335085564
O   -3.0709192461   0.3642146864   0.5436545328
O   -1.6963236149  -1.2359276938   1.8666946945
N    2.0282423055   2.0017927644   1.0340126007
N   -0.1676606848   1.6256503746   0.2429347352
N   -2.8451585059  -2.0045037333  -0.2453083444
N    0.5513358901   3.7366290404   0.8032205858
C    1.5856505539  -1.7042065474   0.3910949813
C    1.8027476651  -2.2020721015  -1.0403899166
C    1.3345682829  -0.2271463202   0.5064022089
C    3.0500966491  -1.6504254801  -1.7165905711
C    2.2873186462   0.7058925865   0.9509609005
C    0.1241219395   0.3521932242   0.1725349089
C    3.2387063505  -2.2100751586  -3.1184291642
C    0.8083636796   2.4210011124   0.6794656009
C    3.6510100026   0.2706333947   1.3804586015
C   -0.6194475995   4.3741543566   0.2405079876
C   -2.0698178288  -3.2434523878  -0.2947405613
C   -3.4776206475  -1.6576845310  -1.5192520688
C   -0.5569950859   4.5603641650  -1.2665617679
H    0.7486512713  -2.2506344289   0.8308671968
H    2.4524615058  -1.9757336540   0.9961541552
H    0.9270872542  -1.9658409268  -1.6522807295
H    1.8650291006  -3.2939848798  -1.0115416029
H    2.9963334121  -0.5586611809  -1.7648197809
H    3.9290779815  -1.8885071290  -1.1099473303
H    3.3458336251  -3.2963095704  -3.0989715650
H    2.3846744408  -1.9763726820  -3.7570069983
H    4.1288605269  -1.8012110920  -3.5978878829
H    3.5943512491  -0.3915470742   2.2460474151
H    4.2579857395   1.1310302271   1.6503654254
H    4.1651424933  -0.2795361934   0.5925250696
H    1.3535639844   4.3183613061   0.9840331273
H   -1.5010338008   3.7954248382   0.5120272970
H   -0.7220096394   5.3420971897   0.7293109638
H   -2.7439303659  -4.0391975313  -0.6028900533
H   -1.6831953418  -3.5051882488   0.6855857615
H   -1.2477347958  -3.1929109050  -1.0118450267
H   -2.7490215890  -1.4770475596  -2.3119201019
H   -4.1050119000  -2.4964018111  -1.8112451449
H   -4.1197541228  -0.7889919077  -1.4134353858
H   -0.4684394087   3.6050687524  -1.7839334499
H    0.2918688956   5.1823886721  -1.5526917516
H   -1.4642453014   5.0490675206  -1.6236192165
*