! 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    2.1967083734   0.7809092665   1.7533532359
S    2.3088726035  -0.6735459631  -0.7646440391
O    2.2748808193   2.1898762397   2.0811798184
O    0.9082742374   0.1169969173   1.7676027131
O    2.3014514157  -1.8904310163   0.0127980831
O    3.0984997989  -0.5855043834  -1.9659362564
O    1.0506422736   1.6286547149  -2.1108033831
O   -5.4020628461   0.8012076648  -0.1715485999
O   -2.4525426796  -2.6249968471   0.8807993053
N    2.7929990336   0.6222431064   0.1795746707
N    0.7220873526  -0.3808594677  -1.0936771149
N   -1.0482565374   1.0607731617  -1.5052634984
N   -3.2228826697   0.9342629262  -0.8497771323
N   -1.7349309411  -0.8180892851  -0.3216098137
C    3.9761112826   1.3927305239  -0.2279517767
C    3.3494423221  -0.1094644160   2.7525128747
C    0.2988368488   0.8241649810  -1.6044158873
C   -2.0405698094   0.3495811759  -0.8589371359
C   -4.1905998240   0.2753952373  -0.2264960816
C   -2.7122905607  -1.4621043936   0.3094109798
C   -3.9971418385  -0.9554596145   0.3893522481
C   -5.6362858671   2.0715395092  -0.7757673898
C   -1.1172042863  -3.1265945133   0.8485022285
H    4.8799142487   0.7887205201  -0.2098029723
H    4.1000047264   2.2229746507   0.4603509385
H    3.8231846979   1.8142305989  -1.2162728704
H    3.3535937858  -1.1552785943   2.4571007628
H    4.3405234995   0.3240058983   2.6367952875
H    3.0278064641  -0.0162914634   3.7888851945
H   -1.3445851540   1.9423607945  -1.9031631521
H   -4.7926443656  -1.4777781195   0.8996963809
H   -6.6826977775   2.2948227245  -0.5883226233
H   -5.0190286994   2.8499858063  -0.3291563172
H   -5.4632784417   2.0447547969  -1.8509369251
H   -1.1454684646  -4.0719047692   1.3827042038
H   -0.7790559883  -3.3084113885  -0.1716343546
H   -0.4259606301  -2.4547246721   1.3574976854
H    0.0115642791  -0.9418417429  -0.5926999732
*