! 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    1.8775151589  -1.6800361821   1.1244945887
O    1.8550696101  -1.0374626804   2.4188408299
O    2.4684551424  -2.9918887139   0.9965996815
O    1.1538586270   2.7039052848  -0.4445792649
O    0.4438054344   1.1768580956   1.0251910883
O    0.7996720557  -2.5340286335  -1.4489802708
O   -2.8740800644   0.5346599770   2.6151149624
O   -4.7559541620   1.2882835529  -1.5593100442
N    3.7048622244  -0.9283942010  -0.8044393934
N    0.3023267821  -1.7249849527   0.6151929315
N    4.0735102205   0.0800505464  -1.5826568964
N   -1.2108195544  -1.5533843376  -1.1442652367
N   -2.0584060651  -0.5551853154   0.7748210098
N   -2.9879905984  -0.1478472802  -1.3559051999
C    2.6429922493  -0.6001372968  -0.0467473594
C    2.3063045779   0.7116779034  -0.3599553035
C    3.2448910622   1.0711291637  -1.3326873166
C    4.4358114620  -2.1809468406  -0.9107940119
C    1.2090249174   1.5305682432   0.1602040419
C    0.0137405916  -1.9817033659  -0.7067312480
C    0.0868879890   3.5957774010  -0.0670519156
C   -2.1235708215  -0.7107630193  -0.5341445858
C    0.2347425888   4.8593473189  -0.8726511594
C   -2.9129595375   0.3091820590   1.3134891194
C   -3.8563413459   0.6868124900  -0.8000227434
C   -3.8622750936   0.9773243364   0.5588370823
C   -1.9020008401  -0.1398775527   3.4123024852
C   -4.7617911233   1.0330429152  -2.9630264899
H    3.3452452081   2.0093392613  -1.8534212577
H   -0.3914350217  -1.1747354132   1.1435383229
H    3.7870434588  -2.9745201048  -1.2682334376
H    4.8777671419  -2.4588800860   0.0406217923
H    5.2274584718  -2.0167954284  -1.6328498583
H    0.1450351319   3.8042488712   1.0023230114
H   -0.8723993433   3.1138168883  -0.2666917971
H   -0.5741689939   5.5400331530  -0.6086992415
H    1.1768180462   5.3649177981  -0.6614855127
H    0.1715615884   4.6671449885  -1.9435399338
H   -4.5631827577   1.6715533540   0.9981956810
H   -2.0118194091  -1.2225415045   3.3551874011
H   -0.8874897994   0.1448787061   3.1345395626
H   -2.0879046002   0.1810709115   4.4334091828
H   -3.8250764151   1.3343394762  -3.4305424741
H   -4.9541907795  -0.0166740071  -3.1815173346
H   -5.5713903398   1.6354988868  -3.3649708222
H   -1.3664396589  -1.7064107524  -2.1327784119
*