! 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    0.2927409363  -0.1190552130  -1.3606274627
S    5.6031865020   2.1081921924  -1.0051889149
O    1.3816836535  -0.8409881482  -1.9843071872
O   -0.6534973595   0.6036622404  -2.1911567510
O   -1.5437901314   3.3866028066  -0.4781196407
O    7.0490453709   2.0908906039  -1.1870918336
O    4.9243494637   3.3830360684  -0.8095713231
O   -2.0288802703   1.3885848604   0.4037605288
O    1.0440462929  -2.0473409670   0.7431690774
O   -4.9728172381  -4.6339350463   2.5417810194
O   -5.0081754989  -1.4800231319  -0.8612260880
N    5.2147944853   1.1287379660   0.2693620245
N   -0.6472524664  -1.1799121078  -0.5000997887
N   -1.0568359580  -2.7683714852   1.1402579419
N   -3.0057435003  -3.7038261731   1.8399192244
N   -3.0309785174  -2.0952444057   0.1125863183
C    0.9824089740   1.0108273384  -0.1798408295
C    2.9463946125   1.8061052875   0.9533945253
C    4.3868023623   1.6414606328   1.3492966108
C    2.3194567373   0.8651307011   0.1445602007
C    0.2350903000   2.0925754352   0.2877650245
C    2.2128578971   2.8908944785   1.4080941326
C    0.8729244981   3.0343758306   1.0809028810
C   -1.2335154998   2.2276388896   0.0638049288
C    4.8782190651   1.3025769202  -2.4058336750
C   -0.1383217595  -1.9978002409   0.4712438296
C   -2.4281553270  -2.8506401986   1.0143828464
C   -2.9356518944   3.6678674896  -0.6680136681
C   -4.3243495268  -3.8011482039   1.7449629836
C   -4.3532420342  -2.2072509821   0.0276266589
C   -5.0766609131  -3.0642970956   0.8382573067
C   -4.2341747335  -5.4124574495   3.4806576988
C   -4.2781094047  -0.5894223268  -1.7028594686
H    4.4525459528   0.8964377853   2.1427302959
H    4.7659951290   2.5737215705   1.7720182066
H    2.8861744937   0.0273599247  -0.2367669169
H    2.6887183627   3.6440819414   2.0226473644
H    0.3242461922   3.8876059878   1.4556515854
H    5.9912420106   0.5511435175   0.5666689074
H   -1.6718798898  -1.1292659572  -0.5957612946
H    3.7990631495   1.2490099678  -2.2825803973
H    5.2928442194   0.3021866910  -2.5054694246
H    5.1146230185   1.8892380162  -3.2923989301
H   -3.4697238079   3.6762616161   0.2810200833
H   -3.3945652557   2.9437966619  -1.3403079849
H   -2.9796204740   4.6545318305  -1.1177811955
H   -6.1507060631  -3.1541145970   0.7699760602
H   -3.5279035884  -6.0776532549   2.9852035524
H   -4.9723360810  -6.0071835868   4.0112137121
H   -3.7004958954  -4.7854515307   4.1939804327
H   -3.5512018224  -1.1199134812  -2.3181658272
H   -5.0166111545  -0.1280448218  -2.3523401729
H   -3.7803439685   0.1883744058  -1.1243138058
H   -0.6553793657  -3.3652225305   1.8513265705
*