! 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   -2.0741765033   0.8200720719  -1.3282994860
O   -2.7767626726   1.9906971104  -1.8004014389
O   -1.9653893895  -0.3430202392  -2.1821749327
O   -1.0688758494   2.8146257636   0.5538002236
O    5.3799595635   0.8479886466   1.2651501499
O    2.9900915688  -1.1047821488  -2.2008909956
N   -3.8150289690   0.9113684390   0.8212972847
N   -0.5105938485   1.2182023336  -0.9591628396
N   -4.1927844397   0.2283707615   1.8861676869
N   -1.5080472592  -3.0567551524   1.1723796219
N   -0.2804869267  -1.5971817076   0.0787923707
N   -0.3569201210  -3.5443039167   0.7966832307
N    1.0856498867   2.1516116489   0.4492849904
N    0.3874978442  -2.7009324440   0.1449327676
N    3.2309246092   1.5138802205   0.8547492306
N    2.0295824526   0.5304223825  -0.9221296699
C   -2.7800580309   0.3069819619   0.1966765271
C   -2.4795340452  -0.8412236461   0.9132844689
C   -3.4051847276  -0.8262743636   1.9604113656
C   -1.4408412535  -1.8245771839   0.7080081662
C   -4.5138827427   2.1432206191   0.4999373161
C   -0.2221967996   2.1091289423   0.0431675198
C    2.1591046832   1.3539694212   0.1011325592
C    0.0537677599  -4.9024881665   1.0745650470
C    4.2689522298   0.7450334004   0.5551060660
C    3.0715234974  -0.2463761621  -1.1988478038
C    4.2518349077  -0.1838062135  -0.4783935630
C    5.4308416870   1.7796096144   2.3434878746
C    1.7964614980  -1.1504312960  -2.9803421022
H   -3.5113879579  -1.5372234131   2.7637429288
H    0.2302623626   0.5512130023  -1.2227155901
H   -5.0783069715   2.0437922832  -0.4224274568
H   -3.8186053595   2.9721154549   0.4232285377
H   -5.2027021246   2.3328735877   1.3152988694
H   -0.6366539765  -5.5972008373   0.6051768960
H    0.0677061366  -5.0675256053   2.1479024025
H    1.0492298718  -5.0459312990   0.6699192319
H    5.1015779408  -0.8098789538  -0.7070955242
H    6.4244618079   1.6776399927   2.7705635533
H    4.6882271951   1.5528130125   3.1075985093
H    5.2933244260   2.8038431109   1.9988204143
H    1.5943461079  -0.1944335719  -3.4632286607
H    0.9354030872  -1.4519329730  -2.3845823801
H    1.9746555265  -1.9009250424  -3.7452081845
H    1.2590578870   2.7924960933   1.2125547023
*