! 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    0.0206224736   0.7490490089   1.0786135268
S    5.4259908201   2.5359709629   0.6080248763
O   -1.0245680628   1.7550295138   1.1385599037
O    0.9275570730   0.5943494333   2.1968493777
O   -1.4209190226   3.0183976187  -1.8616205989
O    4.7483752619   3.4745143210  -0.2774491583
O    6.8377735169   2.7394322900   0.9089132370
O   -1.8438119434   0.8298025638  -1.6634533367
O    1.0396383018  -1.9971944299   0.7069078534
O   -4.7009620567  -5.5923002178   0.1883436667
O   -5.1637423758  -0.9919483949   0.5730910981
N    5.2078980337   1.0203164626  -0.0202806441
N   -0.7989777904  -0.6708062959   0.8342455781
N   -0.9925801502  -2.9603721747   0.5169117573
N   -2.8376140995  -4.2776874038   0.3554452288
N   -3.0801428990  -1.9374677544   0.5457737763
C    0.9821073602   1.0296249865  -0.3835376769
C    3.1604864662   1.1420516193  -1.3883979500
C    4.6384930289   0.8718637122  -1.3507878317
C    2.3449735583   0.8011560461  -0.3163869057
C    0.3946994583   1.6000537410  -1.5123163063
C    2.5835347709   1.7208165204  -2.5089857621
C    1.2170095523   1.9472745499  -2.5732826990
C   -1.0807939404   1.7624779255  -1.6651390123
C    4.5555606125   2.4839382909   2.1490246356
C   -0.1683053288  -1.8760973488   0.6906640125
C   -2.3687075050  -3.0491946566   0.4735307449
C   -2.8116064306   3.2942591866  -2.0683197826
C   -4.1574051898  -4.3926162854   0.3064083666
C   -4.4025038385  -2.0701744049   0.4987294063
C   -5.0176521833  -3.3034110404   0.3749713323
C   -3.8520731669  -6.7364759843   0.1284798639
C   -4.5439076349   0.2886506363   0.6793297031
H    5.1472413442   1.4759450393  -2.1044637902
H    4.8145376667  -0.1687225454  -1.6253979924
H    2.7826878821   0.3674047296   0.5714963916
H    3.2050531129   2.0101892502  -3.3466188484
H    0.7937957516   2.3960574711  -3.4617085631
H    5.9906380621   0.4066775352   0.1717653190
H   -1.8222701961  -0.6443252122   0.7170281709
H    4.9753149747   1.7015263399   2.7770226015
H    3.4995354229   2.2935951804   1.9726254104
H    4.6763930422   3.4499202473   2.6370823009
H   -3.1879359651   2.7880505291  -2.9559477793
H   -2.8831648014   4.3684577742  -2.2052805762
H   -3.4022284045   3.0007944672  -1.2007559362
H   -6.0915058419  -3.4112126564   0.3361662368
H   -3.2601224685  -6.8465619457   1.0363971212
H   -3.1874941371  -6.7016195827  -0.7339298063
H   -4.5181457442  -7.5890864682   0.0313259027
H   -3.9179894120   0.5011092149  -0.1863693225
H   -5.3582273681   1.0068664325   0.7137737427
H   -3.9568981836   0.3776768434   1.5938277431
H   -0.5033490096  -3.8410484519   0.4283053383
*