! 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   -0.5425628101   1.9736042169   1.3354763273
S    4.9431681290  -0.3433142076  -0.5126572758
O   -1.7523117929   2.6765659671   0.9503171776
O    0.1363346966   2.3376980617   2.5598463798
O   -1.7386051396   2.9746287686  -2.3480978578
O    5.7116336801  -1.2366403870   0.3422400229
O    5.4227178654  -0.0449683208  -1.8556382505
O   -1.8472324747   0.8986186943  -1.5190239320
O    1.0546478357  -0.4311615806   1.9406453336
O   -3.2308053353  -5.3967014839   0.1885859270
O   -4.9825761389  -1.1024658006   0.3397025074
N    4.8563376833   1.0909975391   0.2878063237
N   -0.9993017023   0.3787594598   1.4070419974
N   -0.5753553798  -1.9042934770   1.4314591452
N   -1.8947025241  -3.6509993256   0.8172129643
N   -2.7891909902  -1.4674970139   0.8777694514
C    0.6190382897   2.0632410040  -0.0026449613
C    2.9049195963   2.2755569508  -0.7105993857
C    4.3713716065   2.2955701741  -0.3713257514
C    1.9631205765   2.1520226359   0.3064610739
C    0.1741461535   2.1276579898  -1.3248593203
C    2.4683482769   2.3496684062  -2.0238810026
C    1.1148849519   2.2909570049  -2.3288216195
C   -1.2531113630   1.9277937922  -1.7165198656
C    3.3100401973  -1.0309124324  -0.6521580949
C   -0.0991094892  -0.6312591488   1.6189374060
C   -1.8156838584  -2.3493853711   1.0211822739
C   -3.0870149717   2.8841033924  -2.8248659115
C   -3.0772065293  -4.1050432373   0.4253910030
C   -3.9706386401  -1.9394118671   0.4911670686
C   -4.1838124785  -3.2841542994   0.2441154724
C   -2.1098129412  -6.2666464968   0.3275829701
C   -4.7736644190   0.2886563733   0.5758002642
H    4.5840765582   3.1171850479   0.3118292330
H    4.9666409075   2.4770222531  -1.2636151361
H    2.2878813065   2.1266959096   1.3378693847
H    3.1859708654   2.4528848515  -2.8274955075
H    0.8000021625   2.3464347190  -3.3621654457
H    4.5928905275   0.9904959570   1.2621519074
H   -1.9385804583   0.1153225378   1.0733188269
H    2.6880341609  -0.4088716775  -1.2907527943
H    2.8652149780  -1.1211914108   0.3358815413
H    3.4105732900  -2.0191841022  -1.0995772961
H   -3.2927694327   3.8317249464  -3.3120980728
H   -3.7846386585   2.7428552050  -1.9998361920
H   -3.1993302511   2.0730797676  -3.5429969832
H   -5.1421851449  -3.6681629097  -0.0726103245
H   -2.4723674967  -7.2547145456   0.0585320967
H   -1.7394252522  -6.2880203961   1.3518337107
H   -1.2985855258  -5.9888578207  -0.3444645224
H   -4.4431061854   0.4815934176   1.5963836724
H   -4.0602361530   0.7091801936  -0.1326116616
H   -5.7398672976   0.7609910809   0.4232251010
H    0.1155527735  -2.6302175482   1.5680419653
*