! 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    1.8232207799   0.0123670469   1.6369034671
O    2.1756751703  -0.5200344961   2.9356652680
O    1.8490698420   1.4473911406   1.4164830144
O    2.8350402627   1.9697457492  -1.6923819667
O    0.9240427454   0.8318455190  -1.4518299461
O   -2.8152714550   2.3418932729  -0.2222546185
O    0.5471566249  -2.6554251730   1.5781302785
N    0.2645351440  -0.4224915962   1.2695709408
N   -1.4385491291  -1.9257921607   0.7910820609
N   -3.4903221151  -1.5671514860  -0.1156198029
N   -2.0673222542   0.2580539831   0.3139942259
N   -4.1835700691   0.6444951866  -0.6356209743
N   -5.5424051198  -1.1275266652  -1.0540711421
C    2.8468825837  -0.7628354658   0.4156947348
C    2.9775703634  -0.2006386286  -0.8552335096
C    3.5940351991  -1.8677786389   0.7908594398
C    3.8783320307  -0.7671567167  -1.7451784674
C    4.4726443539  -2.4362961533  -0.1193955465
C    4.6156682773  -1.8857238736  -1.3815816775
C    2.1203458893   0.9213041709  -1.3410981113
C   -0.1528377550  -1.7239119122   1.2409303798
C   -2.3679476021  -1.0350235051   0.3105976219
C   -4.3810026075  -0.6837900469  -0.5894500476
C   -3.0214838023   1.0425017879  -0.1772467198
C   -1.5662795722   2.8760696880   0.2487010856
C    2.1279205693   3.0877732715  -2.2408289337
C   -1.5886383328   4.3649467767   0.0191780460
C   -5.9704185138  -2.5029902675  -1.1161250037
H    3.5078209941  -2.2850867624   1.7831298813
H   -0.3747974585   0.2894062899   0.8818110451
H    3.9961565175  -0.3475158774  -2.7350710544
H    5.0503135510  -3.3032213895   0.1683382617
H    5.3058956839  -2.3221314614  -2.0900690161
H   -1.4458380682   2.6489444698   1.3096957475
H   -0.7433909981   2.4162534455  -0.2999470675
H   -6.1798499509  -0.4260538641  -1.3955504390
H    1.4167749696   3.4952740394  -1.5219412000
H    2.8820037070   3.8361622735  -2.4623031526
H    1.6057535288   2.8151302836  -3.1568894820
H   -2.4034233013   4.8458359844   0.5601014543
H   -0.6534601260   4.7912081825   0.3815959878
H   -1.6783495576   4.6079884528  -1.0395007881
H   -5.1856160299  -3.1603402399  -0.7602567153
H   -6.2121776217  -2.7795447371  -2.1415320328
H   -6.8565963026  -2.6594580326  -0.5020025425
H   -1.7233262449  -2.8964569177   0.7739541152
*