! 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    2.1098216809   0.0183134930  -1.4564859879
O    2.2224400205   1.4614322893  -1.3446226002
O    2.5119406335  -0.6378891292  -2.6814459706
O    3.1385915392   2.2326959832   1.5978036691
O    1.1336763521   1.2398024396   1.5226995421
O   -5.6089962865  -0.4060215795   0.2437079590
O    0.6406312945  -2.5443918263  -1.3540609911
N    0.5029185754  -0.2834045609  -1.1676653766
N   -1.3619563073  -1.6303471203  -0.8590398674
N   -1.8699374879   0.6100185256  -0.5430950130
N   -3.4976739238  -1.0746377495  -0.3118288908
N   -4.0891682210   1.1857301152   0.0356301952
N   -2.4755415406   2.7870131557  -0.2094753725
C    2.9835288649  -0.7198296300  -0.1045762372
C    3.0862363741  -0.0456777971   1.1120012039
C    3.6296321986  -1.9280449272  -0.3137781166
C    3.8543857574  -0.6060847059   2.1219331699
C    4.3758136099  -2.4852582435   0.7134542378
C    4.4884413645  -1.8251213615   1.9257317123
C    2.3327691833   1.2097993801   1.4110926920
C   -0.0172104325  -1.5469981899  -1.1449256497
C   -2.2703961052  -0.6451550627  -0.5611927528
C   -2.8216633200   1.5070216027  -0.2380789322
C   -4.3536983037  -0.1042179150  -0.0174356464
C   -6.0356357105  -1.7776186471   0.2782170478
C    2.5350334333   3.4914543321   1.9195633228
C   -5.7070566385  -2.4426073747   1.5934192028
C   -1.1399957522   3.2660664580  -0.4765076940
H    3.5653113774  -2.4334631336  -1.2658634584
H   -0.1219946311   0.4958998275  -0.8995549266
H    3.9488585537  -0.0988297407   3.0726217717
H    4.8744186512  -3.4313849030   0.5577997752
H    5.0755762934  -2.2544360583   2.7255635048
H   -7.1137348967  -1.7235480971   0.1379860659
H   -5.6156439919  -2.3263928977  -0.5638449912
H   -3.1949080846   3.4508187034   0.0245615151
H    1.8810489337   3.8281781226   1.1155856386
H    1.9727686025   3.4357780165   2.8502933632
H    3.3557084983   4.1923676018   2.0328328340
H   -6.1446340364  -1.9019554238   2.4326854234
H   -6.1243090075  -3.4498950356   1.5935098526
H   -4.6336106531  -2.5283061682   1.7554385019
H   -0.4173497855   2.8524976855   0.2249858160
H   -1.1414827836   4.3454924068  -0.3629844393
H   -0.8188492265   3.0341225377  -1.4916586096
H   -1.7271629791  -2.5737755143  -0.8487018623
*