! 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   -2.1375474209   1.8228522806   0.3146138277
O   -1.9557528596   1.9884876071   1.7390513913
O   -2.8488086398   2.8351571525  -0.4313653382
O   -1.3110009734   1.2236915584  -2.4241749843
O    4.7358520355  -1.5431366985  -1.1854118045
O    2.9528076057   1.1063054332   2.1794511998
N   -4.0812582121   0.0748316163  -0.5731799221
N   -0.6123981370   1.6266113092  -0.3015250238
N   -4.3413475194  -1.2088282319  -0.7464109894
N   -0.3841334579  -2.4675055924   0.3688139868
N   -0.3950897715  -0.7440902827   1.7363377063
N    0.6529943044  -2.4450889194   1.1613324862
N    0.8112748504   0.6780499740  -1.8795941453
N    0.6736922471  -1.4308296551   1.9740626088
N    2.7732967042  -0.4260737868  -1.5444728157
N    1.8816966450   0.9346821443   0.1657042655
C   -2.8649670437   0.2557195240  -0.0169510054
C   -2.3125227019  -0.9992202067   0.1858693385
C   -3.2908998247  -1.8702373493  -0.3040434645
C   -1.0367496703  -1.3851656812   0.7484753526
C   -5.0601613306   1.0543802696  -1.0092114196
C   -0.4285545008   1.1873379147  -1.5936994587
C    1.8672611747   0.3867975684  -1.0361160087
C    1.7190891577  -3.4242134323   1.1212655544
C    3.7917816679  -0.7280098431  -0.7490383279
C    2.8969061264   0.6053383147   0.9601471403
C    3.9122302151  -0.2402837483   0.5465947476
C    4.6347485754  -2.0827005282  -2.5023606433
C    1.9179695172   1.9837739000   2.6211759805
H   -3.2662370008  -2.9476203306  -0.3305429423
H    0.1790236002   1.5306127888   0.3521831573
H   -5.3023922519   1.7464231087  -0.2089437105
H   -5.9553024201   0.5062040995  -1.2798377536
H   -4.7010769567   1.6003754024  -1.8767296005
H    2.5954549786  -3.0064593721   0.6315456969
H    1.3723516291  -4.2889559763   0.5680507122
H    1.9755736859  -3.7154906210   2.1346710815
H    4.7395473324  -0.5040389211   1.1886642340
H    3.7372798770  -2.6888258514  -2.6216700491
H    5.5101669579  -2.7135469534  -2.6265342265
H    4.6459631039  -1.3003776929  -3.2601161058
H    2.1882131902   2.2676707278   3.6341333250
H    0.9483037487   1.4860730422   2.6422933494
H    1.8602882626   2.8808947478   2.0050630265
H    0.8951461254   0.3022497531  -2.8155259503
*