! 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    1.8883787433  -1.0645025366   1.5176171930
O    1.9188220751   0.0794694906   2.3996645838
O    2.4495151648  -2.3173680583   1.9652235480
O    1.4648356677   2.4423249453  -1.5889755487
O    0.5022564213   1.4891171082   0.1941941629
O    0.7107962353  -2.8959818325  -0.4177485203
O   -2.8476003635   1.6000853320   2.1412172935
O   -5.1493169391   0.2414668754  -1.6511773419
N    3.6598749692  -1.3000703891  -0.5894055555
N    0.2955472155  -1.2777865113   1.1197032215
N    4.0680558546  -0.7059434174  -1.7019390231
N   -1.3204753583  -1.9125607800  -0.4267421651
N   -2.0849724448  -0.1710117610   0.9090226437
N   -3.2391053715  -0.8529455833  -1.0333854553
C    2.6479925070  -0.6236053466  -0.0156736009
C    2.3915734083   0.4841520539  -0.8138584664
C    3.3200715287   0.3662857395  -1.8529266507
C    4.3049138623  -2.5415214314  -0.1974256424
C    1.3557164695   1.5080422614  -0.6578512398
C   -0.0539753490  -2.0857658842   0.0646551604
C    0.4887394085   3.5000263488  -1.6065866898
C   -2.2522014668  -0.9263082270  -0.1607045028
C    0.7796664345   4.5711955311  -0.5827380098
C   -2.9768793471   0.7954115147   1.1010356036
C   -4.1331647136   0.1018651633  -0.8165909419
C   -4.0527558355   0.9865710624   0.2514260875
C   -1.7453459748   1.4220205056   3.0281308968
C   -5.2507306706  -0.6326649261  -2.7728316250
H    3.4632965516   1.0152729512  -2.7013265882
H   -0.3750865928  -0.5400624561   1.3835208710
H    3.5842818777  -3.3512632757  -0.1526394563
H    4.8098696978  -2.4371692394   0.7574217690
H    5.0404431686  -2.7631803090  -0.9616469757
H   -0.5107032113   3.0842745034  -1.4746950776
H    0.5523582203   3.9063005495  -2.6137447109
H    0.6757758047   4.2083519025   0.4377055668
H    1.7810629732   4.9805272622  -0.7088329829
H    0.0691405115   5.3863888776  -0.7188145418
H   -4.7808741909   1.7676172201   0.4107127615
H   -1.8743605269   2.1664436444   3.8084529526
H   -1.7465067024   0.4314539275   3.4809662771
H   -0.7954187663   1.5988041864   2.5259551828
H   -4.3920299328  -0.5383446846  -3.4359913602
H   -5.3577315158  -1.6720537898  -2.4663899046
H   -6.1462118680  -0.3238976991  -3.3038727970
H   -1.5359182142  -2.4967026935  -1.2242820476
*