! 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   -2.5963586328   0.5639236146  -1.1849651421
O    4.5459802243  -0.0712691667  -0.1322201528
O   -2.6510004815  -0.0055926521  -2.5141998096
O   -3.3194220032   1.7873015635  -0.9110879087
O    0.9411244597   2.7194343050  -0.1694898482
O   -0.2518735304  -1.1931210710  -1.0954848721
O   -0.7608702786   0.2746250506   2.3434770067
O   -2.4596555092   1.6862418563   1.9802736907
N    2.9769508874   1.5998023771  -0.0642315121
N    1.2380434782   0.4321753520  -0.5586721930
N   -1.0100757676   0.9238182982  -0.7826948298
N    2.2922403811  -0.4523891280  -0.5660316169
C   -3.0135820369  -0.7001702979  -0.0161069474
C    3.3005752822   0.2864380534  -0.2689742136
C   -2.6571434006  -0.5985197953   1.3282660116
C    1.6342044774   1.7212804750  -0.2524414552
C   -0.0339674380  -0.0365550591  -0.8420372097
C    4.8764998706  -1.4640679583  -0.3260777865
C   -3.6855477322  -1.8111287022  -0.4989832941
C    5.0159426035  -1.8261916934  -1.7887719780
C    3.8862614451   2.6724843073   0.2804824287
C   -2.9786645727  -1.6434689389   2.1822236541
C   -4.0309751490  -2.8299981153   0.3756267971
C   -3.6753952196  -2.7472204592   1.7110727948
C   -1.9627300785   0.5926680837   1.9043720975
C    5.4221741430  -3.2858872899  -1.9300902358
C   -0.0040461978   1.3036830790   2.9953825070
H   -0.7737211186   1.9043242974  -0.6135581310
H    4.1318562019  -2.0856443211   0.1744348821
H    5.8241396820  -1.5872362565   0.1945412257
H   -3.9354991947  -1.8992938851  -1.5464128839
H    4.0754349311  -1.6557386908  -2.3151360010
H    5.7677043832  -1.1838310308  -2.2514505431
H    3.3149970998   3.5897060559   0.3813198031
H    4.3793780526   2.4630353337   1.2260162159
H    4.6294055071   2.8074446792  -0.5009220290
H   -2.6972199041  -1.5930477917   3.2253768145
H   -4.5617178354  -3.6941182050   0.0024253860
H   -3.9289860306  -3.5474095304   2.3920742389
H    4.6733414352  -3.9525128746  -1.5006399688
H    5.5371953331  -3.5538711860  -2.9792122106
H    6.3715877092  -3.4883702230  -1.4328473127
H    0.9733895121   0.8739372766   3.1889203833
H   -0.4688526500   1.5863927695   3.9386000212
H    0.0989641054   2.1859518400   2.3661884829
*