! 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   -2.3333439926  -1.5458767243   0.4632356878
O   -1.6749437542   1.2284439123   1.0925910707
O   -2.0571192120  -1.6679494674   1.8827291124
O   -2.9264960596  -2.6727780152  -0.2297463686
O    1.0834194996   2.1482716858   0.8958107525
O   -1.6396259698  -0.6603710701  -2.2519996380
O    5.0524353929   0.3064123289  -1.8296977184
O    3.0792662851  -1.6740363395   1.6852678788
N   -0.8406872770  -1.2155727682  -0.2063357821
N    0.5652328479  -0.3954468437  -1.8699038536
N    1.8136976895  -1.0528474793  -0.0237495354
N    2.7991330919  -0.0057980353  -1.8894927117
N    4.1420493322  -0.7026111016  -0.0797517123
C   -3.3209412148  -0.1244022162   0.1422777188
C   -2.8906909391   1.1452547627   0.5516645018
C   -4.5556562638  -0.3073128942  -0.4639862998
C   -3.7414956367   2.2289921277   0.3447090464
C   -1.1948765780   2.4996548786   1.5154876113
C   -5.3924986227   0.7765558819  -0.6602090216
C   -4.9777432877   2.0356409696  -0.2518631007
C    0.2229082312   2.3533477723   1.9899532223
C   -0.7070206440  -0.7629740773  -1.4829777376
C    1.7602723166  -0.4901804719  -1.2160296122
C    2.4330448791   2.1518322225   1.2899028230
C    3.9542313552  -0.1398867623  -1.2695875288
C    3.0372699941  -1.1227564090   0.4966241186
C    4.9695971138   0.9541710571  -3.1006657782
C    4.3405101585  -1.7961376611   2.3458069345
H   -4.8661546845  -1.2915729858  -0.7839110733
H   -3.4529735142   3.2264098261   0.6439623167
H   -0.0178259585  -1.2430939586   0.4042622864
H   -1.8077089201   2.8775756370   2.3384126839
H   -1.2424182194   3.2225295119   0.6955194577
H   -6.3558632283   0.6378527912  -1.1293028657
H   -5.6227804099   2.8908713327  -0.4017980573
H    0.4808418658   3.2787268976   2.5217170545
H    0.2986204207   1.5359608329   2.7195885795
H    0.6156889088  -0.0095663610  -2.8040509559
H    2.7103855281   3.0843854648   1.7960149918
H    2.6712203934   1.3261669955   1.9710151548
H    3.0499859225   2.0676322543   0.3961495916
H    4.5907854123   0.2802763457  -3.8672574506
H    5.9866637392   1.2443081168  -3.3460373790
H    4.3425590972   1.8431909564  -3.0538809348
H    5.0312837608  -2.4136651001   1.7742395587
H    4.1261518547  -2.2784720704   3.2945356397
H    4.7896808596  -0.8212582806   2.5297977494
*