! 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    2.3558696482   1.7000547304  -0.1431319810
O    2.9088899942   0.2012831716  -0.3748525059
O    0.9888500076  -1.5701119553   0.0454794547
O    2.7692268585   2.0094663898   1.1990852120
O    2.7442566683   2.5260666560  -1.2533472019
O   -1.1772487800   0.4525835338   3.6626242806
O   -4.8135765566  -1.1206747593   1.2450440141
O    0.2168585744   1.6817789156  -2.3382312717
N    0.7242523544   1.5311437847  -0.1042341119
N   -1.3610485926   0.9311366680  -0.9174986660
N   -1.2474908505   0.7077768854   1.3921735759
N   -3.0903296465  -0.0888876286   0.1541699671
C    2.4079899768  -0.5040886537  -1.4707684719
C    1.3834998788  -1.4249695580  -1.2275888563
C    2.9271862214  -0.2970759554  -2.7311777210
C    0.8523418913  -2.1087564250  -2.3179555949
C    2.4041281989  -1.0030625559  -3.8045669028
C    1.3622586242  -1.8913955074  -3.5911327170
C    0.0697385837  -2.6155707766   0.3610488856
C   -0.1022687006   1.4008104788  -1.2078709050
C   -1.9134688439   0.4949132703   0.2701939674
C    0.0668003768  -2.8118634120   1.8553155110
C   -1.8114751357   0.2755068984   2.5165903611
C   -3.6410379031  -0.5149051283   1.2839050428
C   -3.0406941981  -0.3578113385   2.5282567938
C    0.1121502126   1.0637889840   3.6524940194
C   -5.4404077719  -1.3412754332  -0.0178043256
H    3.7382847556   0.4039626463  -2.8742482565
H    0.0410578219  -2.8118261906  -2.1894863543
H    2.8052850108  -0.8517870858  -4.7966781773
H    0.9356250153  -2.4341381413  -4.4238527458
H    0.3729883125  -3.5436834379  -0.1310734033
H   -0.9292636821  -2.3598290855  -0.0067261274
H    0.3021042475   1.2552359196   0.8018449567
H   -1.9473858077   0.8056052817  -1.7323183204
H   -0.6652045499  -3.5768334689   2.1123509321
H    1.0407628057  -3.1457209004   2.2121747180
H   -0.2015965344  -1.9050344351   2.3945166866
H   -3.4973838125  -0.7130315769   3.4400351499
H    0.0766699534   2.0755476281   3.2493361755
H    0.4236047819   1.1090627872   4.6918534407
H    0.8359771970   0.4653077402   3.0976727394
H   -6.3652672127  -1.8657387565   0.2041935249
H   -5.6713504682  -0.4040229129  -0.5221183215
H   -4.8243402845  -1.9608984295  -0.6683751764
*