! 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   -2.1494665428   1.6796407737   0.7216701090
O   -2.0094199016   1.4518376373   2.1419017947
O   -2.8553809146   2.8517269790   0.2593149091
O   -1.2525186591   1.8497232817  -2.0472052609
O    4.7997334138  -1.1141890743  -1.4796320393
O    2.9586083738   0.5691915892   2.4338243590
N   -4.0178662635   0.2379513668  -0.7131245753
N   -0.6043427467   1.6696853015   0.1210231871
N   -4.2708595575  -0.9623550398  -1.2040406820
N   -0.5282225132  -2.6631392051  -0.0886106075
N   -0.3601618427  -1.0765772960   1.4238728826
N    0.5301899534  -2.7927585623   0.6624234461
N    0.8577823222   1.1765799143  -1.6232950172
N    0.6553581192  -1.8645850103   1.5628724856
N    2.8268935034   0.0386416842  -1.5595643153
N    1.9060417271   0.9102961533   0.4315112374
C   -2.8462582230   0.2545674675  -0.0417169354
C   -2.3159472277  -1.0257546088  -0.1059024596
C   -3.2617204101  -1.7336981439  -0.8554275161
C   -1.0787253202  -1.5703774187   0.4064286330
C   -4.9583503120   1.3124188033  -0.9775410877
C   -0.3880017087   1.5920162076  -1.2360780065
C    1.9080428036   0.6863815122  -0.8695484800
C    1.4831448244  -3.8700146270   0.5076644492
C    3.8412494751  -0.4495181476  -0.8572654625
C    2.9175751152   0.3957705542   1.1254751782
C    3.9453340409  -0.3080309467   0.5209589663
C    4.7056672788  -1.3085709725  -2.8896766410
C    1.9122581392   1.2989000767   3.0728052648
H   -3.2394153314  -2.7733603758  -1.1389685257
H    0.1654489234   1.3911458268   0.7457174607
H   -4.5112557600   2.0682400006  -1.6158023866
H   -5.3072846439   1.7635489238  -0.0540353499
H   -5.8029305594   0.8687720947  -1.4920090579
H    0.9843851401  -4.8228473477   0.6593446407
H    2.2635688124  -3.7432592973   1.2495928811
H    1.9140120629  -3.8377741536  -0.4889017957
H    4.7705800674  -0.7194480281   1.0828890798
H    4.7097430124  -0.3620877016  -3.4288615778
H    3.8141932677  -1.8739871366  -3.1591285447
H    5.5871533479  -1.8804531865  -3.1647687463
H    0.9463145883   0.8090760676   2.9516260070
H    1.8549815875   2.3240341841   2.7074044580
H    2.1683889324   1.3132085833   4.1283344144
H    0.9619354411   1.0714333303  -2.6245252882
*