! 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    1.9190985735  -0.9571851209  -1.5619231673
O    2.4753482648  -2.1922204216  -2.0630923223
O    1.9814584457   0.2303332031  -2.3829689645
O    1.5688765657   2.4723373452   1.6257402442
O    0.5715405877   1.5798147241  -0.1663188031
O    0.6841538836  -2.8829494026   0.2360496464
O   -2.8183644212   1.7514771426  -2.1563366026
O   -5.2906255275   0.0692022191   1.3909952629
N    3.6224336349  -1.3379817513   0.5795802658
N    0.3166417043  -1.1699969361  -1.2071580245
N    4.0185099382  -0.8016155727   1.7253495812
N   -1.3548089227  -1.9165606550   0.2271176727
N   -2.0776783728  -0.0872154310  -1.0118038489
N   -3.3256501123  -0.9400869116   0.8009495826
C    2.6501150601  -0.6055205998   0.0063982218
C    2.4088368838   0.4789861278   0.8398897975
C    3.3025798546   0.2891613333   1.8984238997
C    4.2376870571  -2.5845398986   0.1551497515
C    1.4203901422   1.5492526369   0.6917421398
C   -0.0679494119  -2.0474119118  -0.2226674916
C    0.6424876818   3.5754231297   1.6264086260
C   -2.2897577533  -0.9282793535  -0.0162300943
C    1.0227897965   4.4947759883   2.7570975780
C   -2.9833857254   0.8706751683  -1.1849618878
C   -4.2273322303   0.0126686530   0.6072528474
C   -4.1090807080   0.9765616604  -0.3863946908
C   -1.6746426993   1.6497986285  -3.0032066202
C   -5.4387679362  -0.8959848451   2.4305145486
H    3.4435448685   0.9003994661   2.7747932711
H   -0.3433794393  -0.4152790298  -1.4480556214
H    4.9388355195  -2.8643996522   0.9329387579
H    4.7778579837  -2.4580285596  -0.7777880793
H    3.4913597614  -3.3651515572   0.0513894276
H   -0.3725580831   3.1952091739   1.7540416802
H    0.6934485988   4.0942400156   0.6678227868
H    0.9664313771   3.9932645266   3.7230668670
H    2.0271751365   4.8980179913   2.6290474157
H    0.3278666705   5.3338135152   2.7770355358
H   -4.8472862329   1.7515992174  -0.5305212389
H   -1.6407157646   0.6927989155  -3.5234622084
H   -1.7806810296   2.4457565167  -3.7347191666
H   -0.7500447737   1.8028392580  -2.4479131361
H   -5.5210447533  -1.9068740631   2.0329050614
H   -4.6143356069  -0.8531496899   3.1412268343
H   -6.3625944496  -0.6367066712   2.9397351326
H   -1.5945450415  -2.5546105797   0.9748385541
*