! 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   -0.9871681911   1.2934382568  -1.3664319399
O   -1.5672932554   1.2776654520  -2.6924533164
O   -0.5228562023   2.5471141559  -0.8021846400
O    0.2919591367   0.8093881064   1.7825780309
O   -0.6613754076  -1.5226295911  -2.1972411639
O   -6.2864398051  -2.4028211758   1.2635913746
O    5.6188055129  -2.9385432249  -0.0529565402
O    4.2058379047   1.4538649808   0.4428474050
N    0.3572415551   0.3181274438  -1.3387463888
N   -0.9797426998   2.6070486531   2.3138383612
N   -5.1225861300  -1.5171739480  -0.5021732075
N    1.4719645632  -1.7134199340  -1.4953901649
N    3.5410880632  -2.3279325803  -0.7856304344
N    2.8267805022  -0.0930395042  -0.5262552691
C   -2.1232016436   0.5407106737  -0.2349990835
C   -1.9614641930   0.7201199235   1.1368338865
C   -3.1737524637  -0.1880994498  -0.7577681930
C   -4.0955451067  -0.7922170224   0.0960474383
C   -2.8899305030   0.1149942482   1.9702366033
C   -0.7764160226   1.4102061383   1.7494958058
C   -3.9424376526  -0.6361399024   1.4723713199
C   -2.1161438419   3.4499326260   2.0000445396
C    0.1506718337   3.2993261024   2.9006945806
C    0.3194246195  -0.9991620550  -1.7103829060
C    2.6645256415  -1.3479124427  -0.9065020022
C   -6.1031341458  -2.2481987259   0.0713295773
C    4.6948776091  -2.0066262069  -0.2177684593
C    3.9899290868   0.2132430989   0.0405822666
C    4.9915772586  -0.7236156152   0.2259627692
C    5.3418035332  -4.2719935959  -0.4757145537
C    3.1619464547   2.4170905108   0.3009130032
H   -3.2890824154  -0.2953968766  -1.8279859803
H   -2.7964169321   0.2259598907   3.0422668116
H   -4.6323936418  -1.0848057424   2.1672477967
H   -5.1281690992  -1.5217886137  -1.5122113325
H   -2.5037662301   3.9058980210   2.9097724098
H   -2.9218848397   2.8854648403   1.5418033223
H   -1.8282668790   4.2482363931   1.3139406331
H    0.8098779009   2.6075236304   3.4171388573
H    0.7275202233   3.8385239251   2.1447420771
H   -0.2165591138   4.0223617364   3.6262892534
H    1.4118000978  -2.6837790025  -1.7739771937
H   -6.7478728968  -2.7040242472  -0.6897978107
H    5.9353164070  -0.4760366923   0.6890418136
H    6.2251302561  -4.8494834565  -0.2181138678
H    5.1792261754  -4.3282625469  -1.5514803758
H    4.4787444769  -4.6885280216   0.0423711812
H    3.5608796874   3.3438845580   0.7037751597
H    2.2801234609   2.1284699336   0.8718405817
H    2.8962851263   2.5726843659  -0.7449166381
H    1.1970021969   0.6491465131  -0.8419832771
*