! 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    1.5311582759   0.2067883240   2.0387292960
O    1.3950800013   1.4547909459   2.7548142720
O    1.8176014366  -1.0252176691   2.7303606855
O    2.3121718136   1.3870901946  -1.7024336883
O    0.4504535186  -1.9493897963   0.2948775461
O   -5.8528559946   0.2504505936  -0.9464468005
O   -3.1741650875   2.9903879403   1.6730181657
N    2.6854172438   0.4393254503   0.8998952143
N    1.3641651071  -0.3189431664  -2.8304465111
N    0.0663558351   0.0748600677   1.2502128353
N   -1.5565994949  -0.9737849412  -0.0348019157
N   -3.6976307466  -0.3660406761  -0.4980748806
N   -2.3409979411   1.0343690228   0.8317526688
C    3.3129141070  -0.6145910865   0.1900807518
C    3.1143474719  -0.7670220195  -1.1875180543
C    2.2193746171   0.1753177446  -1.9263110486
C    4.1915039389  -1.4521308751   0.8633759067
C    3.8487393105  -1.7332072495  -1.8688182095
C    4.8811254491  -2.4374492258   0.1753903952
C    4.7232716841  -2.5702490789  -1.1955365681
C    0.5797263629   0.5905299144  -3.6440773100
C    0.9913592528  -1.7146083917  -2.9671476348
C   -0.2905340113  -1.0116449417   0.5018025682
C   -2.5715240333  -0.0514330887   0.1141765970
C   -4.6923237645   0.5002370151  -0.3642404717
C   -3.3493402121   1.8920055303   0.9588675747
C   -4.5821950443   1.6758439543   0.3691052312
C   -6.0056921030  -0.9492655496  -1.7019827688
C   -1.9102027858   3.2173336454   2.2939217076
H    2.5152580073   1.2709598708   0.3358926437
H    4.3599583916  -1.3169797252   1.9221252392
H    3.7422996561  -1.8342938057  -2.9407852005
H    5.5642537775  -3.0826160440   0.7107442427
H    5.2835597772  -3.3160348603  -1.7422593937
H   -0.6321832143   0.8216904186   1.3727193054
H    1.0850654088   1.5412977211  -3.7746498473
H   -0.4018565050   0.7742838104  -3.2040598338
H    0.4332344147   0.1455278353  -4.6264658153
H   -0.0958782872  -1.7975619906  -2.9360646520
H    1.3297507237  -2.1206736901  -3.9209917484
H    1.3898033333  -2.3233533381  -2.1649072279
H   -5.4019666818   2.3710350034   0.4731302948
H   -7.0288977732  -0.9361653763  -2.0665657123
H   -5.8566324707  -1.8353981680  -1.0862077540
H   -5.3237811753  -0.9804161740  -2.5509189071
H   -1.6679422765   2.4339425853   3.0121072304
H   -2.0090374521   4.1600986685   2.8241606300
H   -1.1111820143   3.3097658278   1.5582466626
H   -1.7947681088  -1.7869995697  -0.5870001072
*