! 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   -2.4881596834   0.7449780056  -1.0874749994
O    4.6260191021  -0.4703831193  -0.6828529567
O   -2.8303467196   0.3811869112  -2.4444653866
O   -3.0708173814   1.9306163963  -0.4880829189
O    1.2297623562   2.5071781514  -0.0578542709
O   -0.2493652598  -1.0641816001  -1.6944026352
O   -3.2883275542   1.2379048339   2.8344056617
O   -1.2489390244   1.2146881608   1.9142926506
N    3.1831314145   1.2596740584  -0.2392440250
N    1.3584255082   0.3284684426  -0.9023148699
N   -0.8409404123   1.0171657835  -1.0036449188
N    2.3475606487  -0.6059445005  -1.1082912663
C   -2.8004131198  -0.6428232323  -0.0323207473
C    3.4081763078  -0.0071683166  -0.6999955469
C   -2.8085345404  -0.4919132963   1.3555560888
C    1.8480163291   1.5022963809  -0.3572633873
C    0.0526352840   0.0098699655  -1.2389055612
C    4.8196314875  -1.8267764108  -1.1356323388
C   -3.1464185883  -1.8454609157  -0.6268493853
C    6.2973859264  -2.1312060467  -1.0847577643
C    4.1710415362   2.1807549025   0.2807929288
C   -3.1721545041  -1.5779668264   2.1385636558
C   -3.4889153569  -2.9257282484   0.1720625967
C   -3.5021689923  -2.7910403875   1.5496925499
C   -2.3557629768   0.7549419879   2.0419420895
C    6.5579976830  -3.5654631500  -1.5205349477
C   -2.9576646043   2.4005962232   3.6047866471
H   -0.5384284018   1.8601551451  -0.5115873294
H    4.4337524044  -1.9238028500  -2.1526182692
H    4.2541639474  -2.4991490816  -0.4863294340
H   -3.1596014477  -1.9494161601  -1.7015625492
H    6.8364777819  -1.4407920319  -1.7370248697
H    6.6705539034  -1.9787814958  -0.0697411381
H    3.6724518536   3.1070733220   0.5479584602
H    4.6456752649   1.7707023329   1.1684381939
H    4.9240199574   2.3955305892  -0.4729705599
H   -3.1846126265  -1.4866866057   3.2160916900
H   -3.7526973158  -3.8666961261  -0.2893834827
H   -3.7728566630  -3.6301231849   2.1752519262
H    6.0652483956  -4.2798940221  -0.8596269140
H    6.1990145008  -3.7484304855  -2.5344233596
H    7.6247518714  -3.7851120426  -1.5054602365
H   -2.6977522100   3.2381428022   2.9589958155
H   -2.1368465965   2.1971793855   4.2908216802
H   -3.8514798153   2.6440189081   4.1700362087
*