! 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    1.8154098451   0.7885918646   1.8578957861
O    1.9215942161   2.1741942122   1.4627864412
O    2.1049705714   0.3704818428   3.2077504964
O    0.0434320077  -1.2329026778  -1.3164488610
O    0.4038510123  -1.7736644807   2.0873239330
O   -5.5796529504  -0.4246184429  -0.7968273001
O   -2.5948913892   3.1135686475  -0.4418892665
N    2.7793281648  -0.0988438568   0.8760250158
N    1.6707097189  -2.7432605065  -0.8605077154
N    0.2348665548   0.4101913698   1.5006143644
N   -1.5759034269  -1.0294138906   1.2985882998
N   -3.5667840444  -0.7393928365   0.2408268733
N   -2.0606365565   1.0674711976   0.4250011233
C    2.9281249929   0.2327624368  -0.4976447720
C    2.2541814581  -0.4685891296  -1.4960863273
C    1.2300656090  -1.5236489900  -1.1966848079
C    3.7952271988   1.2647936639  -0.8364376693
C    2.4579482947  -0.1211495154  -2.8275245731
C    3.9886197279   1.6055505590  -2.1644762085
C    3.3229884082   0.9078044787  -3.1624942449
C    0.7412943467  -3.7944436284  -0.5003221293
C    3.0664634013  -3.1012746025  -0.7223431466
C   -0.2605140551  -0.8554124920   1.6482385736
C   -2.4274917828  -0.1879966970   0.6180272874
C   -4.4162005448   0.0573748716  -0.3919434806
C   -2.9195563808   1.8507098246  -0.2182455510
C   -4.1486824457   1.3946859460  -0.6606369303
C   -5.8901541290  -1.7928734238  -0.5441122438
C   -1.3249049515   3.5872655269   0.0011200547
H    2.8764015736  -1.0673643979   1.1614092895
H    4.3299586677   1.7885973895  -0.0564215493
H    1.9402471924  -0.6646404051  -3.6073685316
H    4.6673565643   2.4078756221  -2.4192271133
H    3.4774326235   1.1630221539  -4.2020246282
H   -0.3736020173   1.1147055217   1.0612126524
H    0.8435029897  -4.6365530401  -1.1862867312
H   -0.2822485719  -3.4382187106  -0.5399541679
H    0.9482672933  -4.1500076000   0.5091494199
H    3.7232259609  -2.3581257217  -1.1644638557
H    3.3412664007  -3.2372319063   0.3263532188
H    3.2518991999  -4.0452197131  -1.2349949346
H   -4.8501849262   2.0324438061  -1.1777029740
H   -5.9148435195  -2.0110428461   0.5229918020
H   -5.1848653603  -2.4636992866  -1.0334627843
H   -6.8802644179  -1.9494517994  -0.9628799324
H   -1.2891923619   4.6368741245  -0.2762261718
H   -0.5062025300   3.0657077497  -0.4958150547
H   -1.2174387321   3.5047527950   1.0827251431
H   -1.9020930727  -1.9823274656   1.3901150415
*