! 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   -0.2285781466   0.9846074848  -1.6259218500
S    5.7453288662   0.3224501317  -0.5459521006
O    0.7145249654   0.6531442603  -2.6723220453
O   -1.3925150275   1.7934711823  -1.9399573760
O   -1.9781633816   3.7652728568   0.6486254831
O    6.1163399355  -0.1306779853   0.7889537872
O    6.7860527664   0.5465847907  -1.5396843706
O   -2.1967082143   1.5632110244   0.9838027186
O    1.1334328233  -1.3903155990  -0.5271253223
O   -4.0470320190  -5.0612960953   1.8749931315
O   -5.1538400749  -1.1817175502  -0.4149182386
N    4.9101103363   1.7218951293  -0.4118919958
N   -0.8636074797  -0.4125023008  -0.9913466920
N   -0.7501405901  -2.4457909161   0.1242956269
N   -2.3896506349  -3.7547426581   0.9948463045
N   -2.9580268611  -1.7746336072  -0.1588162127
C    0.6520287971   1.7511202583  -0.2923158624
C    2.7687895899   2.2964117544   0.7023803872
C    4.2686869383   2.1805378371   0.7961410023
C    2.0352036408   1.6660869096  -0.2915240650
C   -0.0319185016   2.4898007478   0.6701656488
C    2.0919843367   3.0426613892   1.6595599785
C    0.7118013421   3.1482987779   1.6399140588
C   -1.5210537047   2.5366468193   0.7660177591
C    4.6068802515  -0.8633618730  -1.2065450166
C   -0.0792297759  -1.4088386668  -0.4752148045
C   -2.0989120711  -2.6559028694   0.3229345782
C   -3.3924895077   3.9536266096   0.7816815901
C   -3.6786844964  -3.9840660970   1.2021741415
C   -4.2473131986  -2.0227289827   0.0525626241
C   -4.6826186131  -3.1393961175   0.7445209125
C   -3.0447465470  -5.9443680044   2.3742624466
C   -4.7259445623  -0.0256964772  -1.1327015851
H    4.5139309833   1.5026713098   1.6146273433
H    4.6890766626   3.1465676032   1.0790986803
H    2.5430239308   1.1195295243  -1.0721525363
H    2.6474516788   3.5557272557   2.4346283362
H    0.2129496011   3.7378979872   2.3971415230
H    5.0885307692   2.3986713970  -1.1418951479
H   -1.8790053526  -0.4678986249  -0.8287313799
H    4.2321689006  -0.5154638008  -2.1663098207
H    3.7861794948  -1.0129839583  -0.5090002268
H    5.1385498020  -1.8044377407  -1.3432059438
H   -3.7445283924   3.6319806299   1.7607352455
H   -3.9332459331   3.4178524434   0.0022013511
H   -3.5610668591   5.0198341602   0.6678982265
H   -5.7298527896  -3.3385309648   0.9177968970
H   -3.5830516116  -6.7353468028   2.8887603787
H   -2.3829978406  -5.4444163890   3.0806015973
H   -2.4527813134  -6.3793128129   1.5698425158
H   -4.1470161425   0.6453221136  -0.4983985847
H   -4.1491985630  -0.2899524107  -2.0190820492
H   -5.6360038456   0.4798110370  -1.4433302540
H   -0.1450009085  -3.1613347291   0.5048059723
*