! 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    1.5608996260   0.2585213039   2.0368275173
O    1.4178052382   1.5304097090   2.7077287211
O    1.8733882931  -0.9423457860   2.7711112544
O    2.2499512741   1.3795680519  -1.7287225184
O    0.4639085831  -1.9837104552   0.3979375772
O   -5.8115034732   0.2392107890  -0.9641545676
O   -3.1290640870   3.0162589711   1.6104608143
N    2.6963310750   0.4685817036   0.8751175138
N    1.2794233877  -0.3475632511  -2.8041841511
N    0.0878134466   0.0789548210   1.2744018159
N   -1.5355660110  -1.0063626657   0.0230852955
N   -3.6673466687  -0.3904040627  -0.4788894422
N   -2.3083636571   1.0330092166   0.8232348705
C    3.3063535056  -0.5957093746   0.1663121896
C    3.0766398768  -0.7638876088  -1.2045794974
C    2.1569321582   0.1641018147  -1.9312687805
C    4.2005799470  -1.4246222187   0.8294478217
C    3.8004440145  -1.7332954125  -1.8927422366
C    4.8800336498  -2.4128705627   0.1358919910
C    4.6946120363  -2.5583777385  -1.2305789901
C    0.4658658361   0.5469938599  -3.6057448124
C    0.9120302968  -1.7473590571  -2.9106754192
C   -0.2701911855  -1.0325259673   0.5644405720
C   -2.5432509424  -0.0703948328   0.1344742181
C   -4.6537860672   0.4898941676  -0.3770363433
C   -3.3092482794   1.9029052972   0.9213417719
C   -4.5391409981   1.6825250250   0.3276649490
C   -5.9718744111  -0.9733081447  -1.6968486005
C   -1.8671436819   3.2461607458   2.2347572192
H    2.5163786390   1.2917100121   0.3018455794
H    4.3905643729  -1.2783253025   1.8830417319
H    3.6708987859  -1.8452172549  -2.9611745140
H    5.5775244298  -3.0500607643   0.6623079383
H    5.2485076683  -3.3052810179  -1.7822706408
H   -0.6107132026   0.8312393255   1.3646741684
H    0.2841566914   0.0850619822  -4.5744690227
H    0.9655868049   1.4955682641  -3.7712065578
H   -0.4998711639   0.7388715990  -3.1342807757
H    1.3354434857  -2.3413168344  -2.1100607422
H   -0.1733964794  -1.8366653461  -2.8503772936
H    1.2284594387  -2.1665569374  -3.8662429085
H   -5.3537373084   2.3870326904   0.4071827600
H   -5.2823340696  -1.0297337778  -2.5383924969
H   -6.9911979844  -0.9546754365  -2.0719494241
H   -5.8401470489  -1.8488372601  -1.0622350262
H   -1.0633138617   3.3167999230   1.5018742710
H   -1.6353760562   2.4757487684   2.9703359063
H   -1.9615223754   4.2006328326   2.7445583101
H   -1.7783369409  -1.8381248851  -0.4987541271
*