! 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   -2.0743182739   0.6951664096   1.7193367568
O    4.7651575873  -0.1628409466  -0.4377160409
O   -2.8459718465   1.8336250346   1.2575618687
O   -2.0943466266   0.3307227873   3.1185696673
O    1.1936569317   2.6537976288  -0.1359345437
O    0.3449630524  -0.9749193034   1.7974295519
O   -3.6892143504   1.0996339371  -1.9392336020
O   -1.4979097388   1.1740480072  -1.4906925003
N    3.1756379623   1.4902584495  -0.4838811343
N    1.6378264549   0.4930716710   0.6458809100
N   -0.5033924938   1.0686357616   1.2846399796
N    2.6858132693  -0.3962056342   0.5797510872
C   -2.5186184446  -0.7228628895   0.7557795867
C    3.5715872686   0.2396134724  -0.0994751875
C   -2.8189044759  -0.5922764599  -0.6013349393
C    1.9115132760   1.6786645651  -0.0129773543
C    0.4721251757   0.1104095775   1.2891202284
C    5.1414078000  -1.5151229270  -0.0976997933
C   -2.6702246470  -1.9335906638   1.4121382265
C    4.5684969443  -2.5278639483  -1.0665458684
C    3.9469128689   2.4473953368  -1.2482484518
C   -3.2740706541  -1.7067724153  -1.2908003726
C   -3.1103203406  -3.0411400142   0.7034998217
C   -3.4106138250  -2.9269782971  -0.6430732845
C   -2.5844209062   0.6654702110  -1.3724570696
C    5.0270762000  -3.9310418297  -0.6973752111
C   -3.5889542378   2.2661935576  -2.7660515955
H   -0.3719513050   1.9214416616   0.7363287373
H    4.8457548437  -1.7272252718   0.9316112818
H    6.2289280460  -1.5089814257  -0.1413947988
H   -2.4566849162  -2.0231408193   2.4669775354
H    3.4777546158  -2.4864898998  -1.0581777033
H    4.8941184163  -2.2836895114  -2.0798704210
H    3.3506266071   3.3449262761  -1.3782289230
H    4.8600336398   2.7094605433  -0.7201034830
H    4.1908753630   2.0453921440  -2.2281203042
H   -3.5103388640  -1.6310641019  -2.3435456277
H   -3.2228022763  -3.9883187272   1.2116482794
H   -3.7574867460  -3.7877935775  -1.1974723831
H    6.1146901119  -4.0157013635  -0.7136875773
H    4.6859371079  -4.2136402685   0.2996263821
H    4.6299566004  -4.6629064457  -1.3998647382
H   -4.5944959534   2.4601702804  -3.1249030056
H   -2.9274449438   2.0920821271  -3.6132034868
H   -3.2361248105   3.1231570705  -2.1943305905
*