! 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    1.8662463725  -1.5003393014   1.2774214312
O    1.8609852994  -0.6714286763   2.4607655712
O    2.4475009391  -2.8202579434   1.3404870456
O    1.3822547166   2.7569621459  -0.6683678205
O    0.4513090165   1.3170326648   0.7648802493
O    0.7444681853  -2.7154042912  -1.1233458073
O   -2.8897307039   0.9005922058   2.5068557041
O   -4.9521413289   0.8726161135  -1.6468971977
N    3.6647586832  -1.0672148916  -0.7752785595
N    0.2827747748  -1.6071453428   0.8032332115
N    4.0652329723  -0.1658195870  -1.6608841688
N   -1.2742293328  -1.7269737829  -0.9218800030
N   -2.0898715323  -0.4488510947   0.8388566603
N   -3.1179023102  -0.4452712392  -1.2860341330
C    2.6328467063  -0.6100219568  -0.0428022660
C    2.3544157512   0.6768168118  -0.4872274594
C    3.2903187832   0.8863359813  -1.5047308003
C    4.3402186636  -2.3535416855  -0.7511441498
C    1.2992306432   1.5923630037  -0.0489780997
C   -0.0322374233  -2.0647076758  -0.4547744435
C    0.3699245657   3.7377127392  -0.3723739821
C   -2.1982215699  -0.8282390151  -0.4204971974
C    0.6754805256   4.9732120758  -1.1774479123
C   -2.9642067814   0.4577480766   1.2642378758
C   -4.0002827251   0.4378106883  -0.8388848782
C   -3.9708354269   0.9506960531   0.4518741118
C   -1.8492489279   0.4243280387   3.3583683848
C   -5.0001943966   0.3911006673  -2.9877963387
H    3.4224304049   1.7577864983  -2.1249703610
H   -0.3974743395  -0.9775509214   1.2547548064
H    4.8204034757  -2.5262033480   0.2067535729
H    5.0985461992  -2.3199842835  -1.5247785279
H    3.6443229512  -3.1567119912  -0.9709802238
H    0.3753020245   3.9573413594   0.6963601544
H   -0.6105599296   3.3332683237  -0.6304970509
H   -0.0863308025   5.7242769786  -0.9706525010
H    1.6428839344   5.3987487641  -0.9112866798
H    0.6628695043   4.7720919209  -2.2485024798
H   -4.6861399911   1.6816491276   0.7989127536
H   -0.8654737902   0.7023998780   2.9822995086
H   -2.0088321324   0.9127831826   4.3154012649
H   -1.9020431498  -0.6551281472   3.4979984434
H   -5.8518594531   0.8867321069  -3.4451120372
H   -4.0976686491   0.6482825207  -3.5412953563
H   -5.1521507608  -0.6869734525  -3.0248097562
H   -1.4575104814  -2.0438304869  -1.8649145461
*