! 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   -2.2707417219  -1.5961393810  -0.2235832178
O   -0.9709054303   0.8840940001   0.5942916491
O   -1.9906968051  -1.9722169308   1.1499977686
O   -3.0971633768  -2.4666223278  -1.0358969038
O    0.1161219400   1.1395677378   3.2508671953
O   -1.4436807097  -0.6865556282  -2.9293410523
O    2.8217805227  -1.2174725057   1.6350078883
O    5.0523453348   0.6162980245  -1.8115848139
N   -0.7580376095  -1.4830113788  -0.9144030823
N    0.7422902557  -0.4991238392  -2.3955085219
N    2.9273438247   0.0730535662  -2.1083984560
N    1.7434895031  -0.9372715855  -0.3463223283
N    3.9809516883  -0.3015273388  -0.0254691566
C   -2.9540039105   0.0269429447  -0.2799072471
C   -2.2288602528   1.1216829596   0.2159987090
C   -4.2544795687   0.1716672882  -0.7436888128
C   -2.8529669692   2.3664415636   0.2410457275
C   -0.1278893856   1.9446635879   1.0332638261
C   -4.8627499568   1.4134934543  -0.7083761068
C   -4.1561062061   2.4991634796  -0.2128542606
C   -0.2965879523   2.2524723104   2.4989707357
C   -0.5590634614  -0.8791781390  -2.1245316029
C    1.8414151450  -0.4559749375  -1.5814133228
C   -0.0696892346   1.3218217027   4.6338481833
C    2.8343473576  -0.8135197565   0.3902049883
C    3.9670234648   0.1096847919  -1.2803009862
C    1.6206801652  -1.7867703653   2.1674398356
C    6.2384774605   0.7078039257  -1.0201582888
H   -4.7950263992  -0.6805897358  -1.1299795215
H   -2.3422850950   3.2422989843   0.6145576392
H    0.0381614383  -1.4714083328  -0.2622675624
H   -0.2796875179   2.8455279010   0.4354872251
H    0.8890084714   1.6020087108   0.8396060423
H   -5.8763025679   1.5294147515  -1.0641458447
H   -4.6210500209   3.4750865556  -0.1776727463
H    0.3139926274   3.1374229815   2.7253039634
H   -1.3371523028   2.5207632301   2.7290704801
H    0.8736979459  -0.1045664233  -3.3184197569
H   -1.1261061068   1.4570262959   4.8931459116
H    0.2958598154   0.4295159094   5.1405935090
H    0.4853945415   2.1866384564   5.0149591943
H    1.3683073288  -2.7157002495   1.6579394159
H    0.7885300664  -1.0874533004   2.1142623714
H    1.8391743749  -2.0005920411   3.2092622456
H    6.9885831549   1.1462065068  -1.6713668082
H    6.5747761767  -0.2741379013  -0.6914776248
H    6.0904908832   1.3520242207  -0.1550523707
*