! 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    1.8008640749  -1.3360979752   1.3620870859
O    1.8000538716  -0.4291631882   2.4869629972
O    2.2861919790  -2.6847753381   1.5416525650
O    1.7561648142   2.8212419996  -0.8317183693
O    0.6409565133   1.5483942630   0.6315538035
O    0.7234867118  -2.6288082032  -1.0092011998
O   -3.0301207004   1.1179771141   2.3641767304
O   -5.3457657584   0.3355891389  -1.5808429332
N    3.7041061514  -1.1749758661  -0.6330064108
N    0.2396848901  -1.3740097945   0.8189516056
N    4.2094341295  -0.3636653864  -1.5517012180
N   -1.3228866646  -1.6891296137  -0.8740188595
N   -2.1593052871  -0.2891227573   0.7826466356
N   -3.3339933037  -0.6912658434  -1.2248731097
C    2.6872199241  -0.5930027754   0.0284874084
C    2.5314949773   0.6821877383  -0.4998503112
C    3.5187670719   0.7548204803  -1.4876081593
C    4.2699355161  -2.5076639271  -0.5080354151
C    1.5421068813   1.7059222355  -0.1570730063
C   -0.0680281818  -1.9459725854  -0.3911524223
C    0.8394378654   3.9140790481  -0.6299230186
C   -2.3120126222  -0.8463987650  -0.4048250642
C    1.2915505513   5.0582128492  -1.4992883949
C   -3.1280353952   0.5286926531   1.1851261533
C   -4.2930441169   0.1250545020  -0.8088207383
C   -4.2488142218   0.7844243744   0.4135928138
C   -1.8966053685   0.8446998296   3.1865022684
C   -5.4201964437  -0.3216956584  -2.8445570211
H    3.7451625866   1.5733206300  -2.1512873855
H   -0.4393781371  -0.7079232942   1.2157011496
H    5.0488069915  -2.5848035683  -1.2579181343
H    3.5159696838  -3.2645419123  -0.6995347167
H    4.7093677676  -2.6571181218   0.4732185725
H    0.8394382796   4.1997783247   0.4234806344
H   -0.1694564235   3.5937198493  -0.8963168548
H    1.2797241069   4.7924627720  -2.5565016756
H    0.6104321173   5.8971344550  -1.3592525440
H    2.2934215394   5.3959622281  -1.2334735332
H   -5.0354540043   1.4481159095   0.7417528959
H   -2.0580764101   1.4056230931   4.1026604563
H   -1.8207800396  -0.2151878773   3.4296126903
H   -0.9722432946   1.1867278802   2.7221661271
H   -5.4423835841  -1.4053370479  -2.7339443286
H   -6.3526720647   0.0107006178  -3.2920204782
H   -4.5916250717  -0.0418175191  -3.4943513172
H   -1.5094914597  -2.1066534425  -1.7765983894
*