! 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    1.8626298610  -0.9439945875  -1.5217214061
O    2.3653257238  -2.2039312668  -2.0186456493
O    1.9106959139   0.2213711672  -2.3746092715
O    1.8012442872   2.5737100804   1.5899157637
O    0.6889809330   1.6911503454  -0.1398598389
O    0.6683765856  -2.7836471646   0.3901731699
O   -2.9326782722   1.6851533018  -2.1661106760
O   -5.5240733920  -0.1407355286   1.2216530678
N    3.6557560326  -1.3313384918   0.5430077710
N    0.2756841691  -1.1057506526  -1.0855799756
N    4.1283919645  -0.7795155646   1.6518564876
N   -1.3857266603  -1.8494357039   0.3609839955
N   -2.1374397190  -0.0710565985  -0.9336126045
N   -3.4538908074  -1.0091964529   0.7864765574
C    2.6819790362  -0.5786742915  -0.0017062455
C    2.5223702036   0.5351493659   0.8119428804
C    3.4608288551   0.3404157347   1.8301479934
C    4.2093952675  -2.6077852635   0.1227770999
C    1.5722613766   1.6414584400   0.6821516737
C   -0.0963015487  -1.9684984403  -0.0847351641
C    0.9296841284   3.7199518276   1.6125641540
C   -2.3648420052  -0.9275098671   0.0459285150
C    1.3887010645   4.6215611995   2.7284390261
C   -3.1022965249   0.8063066743  -1.1936029412
C   -4.4058889441  -0.1265539478   0.5163785993
C   -4.2900326286   0.8311831853  -0.4836331111
C   -1.7229990592   1.6603915939  -2.9224032441
C   -5.6816519857  -1.1105253066   2.2553522177
H    3.6684149292   0.9693151468   2.6803978427
H   -0.3875103425  -0.3599538567  -1.3425893432
H    4.7140664347  -2.5203672854  -0.8343172749
H    3.4335880093  -3.3642028217   0.0681691493
H    4.9327948791  -2.8941277550   0.8775602167
H   -0.0989071207   3.3917390768   1.7718612759
H    0.9789209184   4.2322769853   0.6503167493
H    0.7402565849   5.4964318891   2.7647986838
H    1.3324793330   4.1253271133   3.6972337576
H    2.4093568337   4.9702974921   2.5718079560
H   -5.0735503793   1.5439106470  -0.6946954826
H   -0.8573243526   1.8862765200  -2.3005368480
H   -1.5815208577   0.7039562306  -3.4258167795
H   -1.8304292291   2.4394442940  -3.6717164217
H   -6.6577915314  -0.9163583131   2.6907078836
H   -5.6614300446  -2.1259387688   1.8611071492
H   -4.9190589214  -1.0066828953   3.0263060256
H   -1.6241503014  -2.4882147724   1.1085024347
*