! 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   -2.5504154131   0.7921892246  -0.9337762919
O    4.5784413760  -0.4244070789  -0.8778186929
O   -2.9166876253   0.5744700731  -2.3156662704
O   -3.1198673998   1.9103595603  -0.2063297840
O    1.2020099006   2.4713313372   0.1171890098
O   -0.3203527568  -0.9217428028  -1.8248471016
O   -1.4862339442   0.9887063438   2.0456654662
O   -3.4733464023   0.8670713447   3.0640872055
N    3.1496398087   1.2510788616  -0.2346772176
N    1.3108501328   0.3968653599  -0.9580885689
N   -0.8997500129   1.0484233427  -0.8528913246
N    2.2937225040  -0.5099833442  -1.2839839958
C   -2.8529419086  -0.7026824942  -0.0301755243
C    3.3633648509   0.0394290537  -0.8311024314
C   -2.9432310939  -0.7004781479   1.3639799068
C    1.8139339996   1.5041292203  -0.3002500177
C   -0.0081506830   0.0970915306  -1.2625091355
C    4.7728862450  -1.7156397065  -1.4946735951
C   -3.1198699040  -1.8493085495  -0.7629015006
C    6.2153827970  -2.1128805966  -1.3029185177
C    4.1489182420   2.1091798602   0.3651693233
C   -3.3082759700  -1.8756475353   2.0058236818
C   -3.4561445630  -3.0202389207  -0.1015731225
C   -3.5495232602  -3.0327450873   1.2794448239
C   -2.6861977355   0.4836751891   2.2363902695
C    6.6115250006  -2.3045135051   0.1530601691
C   -1.1279761487   2.1457826763   2.8109326789
H   -0.5765091291   1.8630109027  -0.3279635240
H    4.5187638866  -1.6410685518  -2.5535573955
H    4.1015325195  -2.4392570989  -1.0267933983
H   -3.0779500800  -1.8407369943  -1.8416561047
H    6.3482516930  -3.0493384927  -1.8490907788
H    6.8671370632  -1.3820040739  -1.7874365204
H    3.6615025511   3.0124724116   0.7179964034
H    4.6214177679   1.6143069235   1.2098812461
H    4.9022276237   2.3840260438  -0.3683279166
H   -3.3915708464  -1.8928706473   3.0839501215
H   -3.6553346508  -3.9155633226  -0.6731223857
H   -3.8198771791  -3.9417419425   1.7982730274
H    6.5422715948  -1.3775372340   0.7224672033
H    5.9746867902  -3.0441536135   0.6415154533
H    7.6403583340  -2.6558591395   0.2289732076
H   -0.1225400300   2.4083624178   2.4995142282
H   -1.1300763621   1.9272611368   3.8775677259
H   -1.8014784125   2.9765907711   2.6050239790
*