! 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   -1.8334382301   0.6597415535   1.5403742082
O   -1.6256641743  -0.5645286031   2.2823609583
O   -2.4065399664   1.8086305856   2.2034662608
O   -1.0671881532   2.7853825978  -0.3181941155
O    5.4637978866   1.3662495437  -1.5277993249
O    3.3274960361  -1.2331050913   1.6691233602
N   -3.8697270101   0.9827685942  -0.3063424900
N   -0.3404631821   1.0451504679   0.9427711627
N   -4.4485785773   0.3867220459  -1.3324701677
N   -1.9726267932  -3.1217183474  -1.1237636779
N   -0.4486619035  -1.7957415839  -0.2545173311
N   -0.8221352072  -3.7146298962  -0.9578113690
N    1.0976797998   2.1746038842  -0.4903552949
N    0.0956354529  -2.9522997416  -0.4421269020
N    3.2760827012   1.7808087216  -1.0080875747
N    2.1963736683   0.4524288003   0.6163425049
C   -2.7994034549   0.2791606409   0.1248701419
C   -2.6909568927  -0.8430845424  -0.6809931618
C   -3.7575135041  -0.7097400276  -1.5743053534
C   -1.7165008924  -1.9102208054  -0.6714539291
C   -4.4317070659   2.2287883897   0.1839381056
C   -0.1646080333   2.0499337647   0.0281312869
C    2.2377410083   1.4262084433  -0.2745125467
C   -0.5874919715  -5.0980976936  -1.3065701622
C    4.3823548757   1.0730336654  -0.8255721560
C    3.3131514628  -0.2474005332   0.7882440942
C    4.4702014048   0.0208421340   0.0780217287
C    5.4102106107   2.4347201177  -2.4705944498
C    2.1488733430  -1.5009690510   2.4277326401
H   -4.0317255915  -1.3663818949  -2.3839812963
H    0.4313856555   0.3751948237   1.0744986714
H   -3.6797077023   3.0096916707   0.2052424347
H   -4.8630524218   2.1007810153   1.1723628960
H   -5.2166213302   2.5109785875  -0.5084858184
H   -0.7556512936  -5.2411235002  -2.3699253119
H   -1.2579921829  -5.7365884290  -0.7388810540
H    0.4409034394  -5.3397093776  -1.0630390123
H    5.3778141967  -0.5476019221   0.2173104967
H    4.6764532381   2.2450445459  -3.2532066236
H    6.4006601486   2.4821199352  -2.9142304770
H    5.1878021307   3.3865768824  -1.9897718365
H    2.4050613839  -2.3273865804   3.0845566572
H    1.3195544440  -1.8014542508   1.7884564952
H    1.8569700779  -0.6439635093   3.0347637576
H    1.1908717928   2.9108661493  -1.1777717901
*