! 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   -2.3420841909  -1.6632572268   0.5507865815
O   -1.3289198404   0.3755807672  -1.2559232892
O   -3.0229475652  -2.2530969929   1.6857751817
O   -2.2272318411  -2.4282633127  -0.6771623031
O    0.9773265001   2.0087717809  -0.4881020353
O   -1.2184960684  -0.0884265969   2.8019708757
O    2.4950184781  -1.7351507982  -1.9587376063
O    5.0881302113   0.7795745915   0.7178549260
N   -0.7615838559  -1.3539790334   0.9695909631
N    0.9134330138  -0.1739232874   2.0605745494
N    3.0458386335   0.2764516032   1.4073110227
N    1.6663840293  -1.0535623809   0.0462255907
N    3.8137964922  -0.4663104696  -0.6996382991
C   -3.0744021633  -0.0978405883   0.2149044482
C   -2.5008023573   0.7553320770  -0.7400044860
C   -4.2769737204   0.2135910555   0.8344581481
C   -3.1848667758   1.9214543036  -1.0740977226
C   -0.6000064360   1.2411745212  -2.1218572752
C   -4.9407418378   1.3797743483   0.4984051721
C   -4.3924873347   2.2178596358  -0.4613523426
C    0.0224909498   2.4282392565  -1.4292578583
C   -0.4247960740  -0.5092938266   1.9886512393
C    1.9038915343  -0.3202602948   1.1288549223
C    1.5037980261   3.1027179397   0.2249229155
C    2.6451121975  -1.0706790174  -0.8383363872
C    3.9577848529   0.1711783254   0.4474178232
C    1.2774551282  -2.4492774367  -2.1848147654
C    6.1530059892   0.7243601474  -0.2326197431
H   -4.6987615533  -0.4523088055   1.5736251382
H   -2.7960825675   2.6048061313  -1.8152418283
H   -0.0429403272  -1.5218147048   0.2509412815
H   -1.2290858804   1.5899354170  -2.9448295356
H    0.1766173268   0.6125852478  -2.5567954757
H   -5.8775985987   1.6265824094   0.9766223761
H   -4.9069377983   3.1269612456  -0.7419047059
H    0.4809942076   3.0457524632  -2.2146726890
H   -0.7407802585   3.0563642000  -0.9512502662
H    1.1499283550   0.4149875122   2.8490782082
H    1.9756653768   3.8374480222  -0.4378841603
H    0.7318945683   3.6206186493   0.8065161828
H    2.2595115460   2.7318032597   0.9142825394
H    1.0997965161  -3.1921723103  -1.4084080227
H    1.4078661277  -2.9531942076  -3.1375495886
H    0.4241131042  -1.7753654418  -2.2551742113
H    6.9686140257   1.2869139804   0.2116912888
H    5.8692742381   1.1859720572  -1.1769933352
H    6.4762717368  -0.3002719888  -0.4097055619
*