! 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    0.0803555468  -2.8277106059  -0.0689836946
O   -0.5248867320  -3.3655045095  -1.2867314246
O   -1.2180146476  -1.9163956553   0.5211616822
O   -2.9704217838   1.2641653839   0.5730137820
O    2.8213880122  -2.1174918223   0.6966301112
O   -0.4674703528   1.9128230578  -2.8276599047
O    3.4808503991   4.1464700363  -1.8540590253
N   -4.0748741154  -0.6985355725   0.8206142027
N    1.0087157489  -1.5124200629  -0.5345278235
N   -0.0249820665  -1.5778712405   2.4465562701
N    2.8199737323  -0.0840361185  -0.2827046342
N    1.1440721470   0.8981434682  -1.5616434516
N    3.1550342096   2.0261624372  -1.0616986235
C   -1.0558458552  -1.2640234403   1.6994150855
C   -2.0009426954  -0.2937653135   2.0252382350
C   -3.0664872114   0.1439336805   1.0689299955
C   -1.8157039764   0.3738240736   3.2244605426
C   -0.7447364219   0.0379039732   4.0413866333
C    0.1268628075  -0.9396084649   3.6049344167
C   -4.2391538689  -1.9912582748   1.4504428056
C   -5.0805505974  -0.3769515088  -0.1715562947
C    2.2444023567  -1.2985038006   0.0105194500
C    2.3394427436   0.9895299271  -1.0036079657
C    0.7222274761   1.9532235597  -2.2514318662
C    2.7198962129   3.0699508963  -1.7536618516
C    1.4849795972   3.0985164220  -2.3908472316
C   -1.2770174713   0.7509733460  -2.6639330742
C    4.7471167633   4.1672887482  -1.1994141411
H   -2.5091175428   1.1489976828   3.5232778702
H    0.6131765811  -0.7592533206  -1.1192205637
H    0.9852210752  -1.2248213438   4.1993037852
H   -4.0226848342  -2.8032841899   0.7554279161
H   -3.6054287766  -2.0985386040   2.3256178773
H   -5.2716117505  -2.0978853152   1.7836316667
H   -4.8373741343   0.5453830595  -0.6877513294
H   -6.0598281310  -0.2677097515   0.2961840400
H   -5.1426449970  -1.1794467860  -0.9077229265
H    3.7440318359   0.0433792642   0.1085714070
H    1.1427481278   3.9557014335  -2.9514933997
H   -0.7941202169  -0.1408018630  -3.0640217599
H   -2.1835611666   0.9411531381  -3.2313164866
H   -1.5447378267   0.5948967085  -1.6185294917
H    5.1723697885   5.1425682262  -1.4187475870
H    5.4119201708   3.3932623500  -1.5810273754
H    4.6446894649   4.0564243572  -0.1204778703
H   -0.5849554631   0.5338138055   4.9873148424
*