! 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    2.1352538912   0.0302934635  -1.4447119328
O    2.2470315175   1.4730786580  -1.3299372021
O    2.5515216627  -0.6225704211  -2.6667547390
O    3.0956848055   2.1827410253   1.7655895632
O    1.0974135292   1.2139462406   1.4881656941
O   -5.4680895094  -0.4281304623   0.6631284772
O    0.6830163686  -2.5375567599  -1.3077044615
N    0.5249525575  -0.2743184165  -1.1764238324
N   -1.3088564755  -1.6341054826  -0.7536110965
N   -1.8348178253   0.6088031168  -0.4977020216
N   -3.4044886942  -1.0884505261  -0.0572285264
N   -4.0094384795   1.1765189826   0.2352362850
N   -2.4472643088   2.7884958536  -0.2041494062
C    2.9943418290  -0.7156069176  -0.0858331923
C    3.0731474196  -0.0603110348   1.1432789462
C    3.6579217950  -1.9124133032  -0.3053637745
C    3.8352853104  -0.6294957278   2.1534609784
C    4.3956728885  -2.4794765948   0.7225901659
C    4.4843811953  -1.8387677396   1.9469131976
C    2.3010934292   1.1788399291   1.4599552226
C    0.0213540183  -1.5424499659  -1.0988436817
C   -2.2098790096  -0.6518163404  -0.4247150150
C   -2.7735578134   1.5039109921  -0.1518916749
C   -4.2527065506  -0.1184746330   0.2606242599
C   -5.8939251192  -1.7994800103   0.7028992057
C    2.4765835519   3.4150363950   2.1517749795
C   -6.3451439624  -2.2919080086  -0.6512204297
C   -1.1460684037   3.2716554087  -0.6011486603
H    3.6132592430  -2.4018393205  -1.2668421999
H   -0.0986997523   0.5031575484  -0.9005536699
H    3.9115204235  -0.1382296041   3.1140509747
H    4.9060755971  -3.4177810449   0.5580266681
H    5.0645262439  -2.2751822178   2.7479841410
H   -5.1066431652  -2.4291107899   1.1154567287
H   -6.7251937708  -1.8000485190   1.4056581892
H   -3.1552467061   3.4524652259   0.0620437407
H    1.8805808906   3.2919391061   3.0549275354
H    3.2900624515   4.1066643953   2.3455670715
H    1.8512944498   3.8089351663   1.3512252131
H   -6.7276887819  -3.3076656891  -0.5486442156
H   -7.1484027046  -1.6732704633  -1.0514895031
H   -5.5300267282  -2.3153848537  -1.3729881975
H   -1.1604253697   4.3558778858  -0.5507343135
H   -0.8996521404   2.9851236654  -1.6232553027
H   -0.3615599212   2.9130019397   0.0642480731
H   -1.6578908855  -2.5813989771  -0.6877230119
*