! 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    0.3635267899  -2.3503341314   0.7065976027
O    0.8783828656  -2.4552235093   2.0502655244
O   -0.6681389955  -3.2439679688   0.2310181621
O    1.8992360746  -1.2920639265  -2.8695762199
O    1.3771271600   0.3740782712   1.3986649519
O   -4.5952114555  -0.4238836268  -0.3534585777
O   -4.3733783686   3.9596485292   1.1541279628
N    1.6113284087  -2.4915141252  -0.3443638225
N    2.2461074443   0.8805623460  -2.3971496484
N   -0.3204968408  -0.8395285643   0.4972682023
N   -0.5977390301   1.4028573967   1.0360149316
N   -2.5955901118   0.4611310185   0.3148355493
N   -2.4742013910   2.6878993580   1.0869328478
C    2.8646211031  -1.8590265379  -0.1511003055
C    3.2856922384  -0.8433153223  -1.0166306770
C    2.4189514018  -0.4241635748  -2.1591599351
C    3.6994081672  -2.2967773334   0.8671228924
C    4.5631605704  -0.3136856233  -0.8627162371
C    4.9540973996  -1.7321514996   1.0284132476
C    5.3947956329  -0.7482384088   0.1561874930
C    1.5085076486   1.2815095323  -3.5817585812
C    2.5743820383   1.9551476966  -1.4786140742
C    0.2309005186   0.3051338619   1.0088128963
C   -1.9526001331   1.5102735596   0.7978539376
C   -3.9029959251   0.5998974958   0.1157027855
C   -3.7778294717   2.8117602408   0.8785703518
C   -4.5697422331   1.7819712310   0.3843767219
C   -3.9216811725  -1.6555336050  -0.6067591186
C   -3.6005686980   5.0328160697   1.6873578517
H    1.2982412548  -2.4916299473  -1.3139915864
H    3.3818449732  -3.0964897183   1.5203130918
H    4.9179560780   0.4436132839  -1.5495027585
H    5.5966744971  -2.0820795684   1.8248920602
H    6.3841061417  -0.3250674010   0.2620848461
H   -1.3154642022  -0.7990546586   0.2299866426
H    0.4308049805   1.2696255365  -3.4084775313
H    1.7339613326   0.6338322126  -4.4243407081
H    1.8002446907   2.2948493614  -3.8486488867
H    1.7007916190   2.5966686375  -1.3573445399
H    2.8438096389   1.5805747583  -0.4978930912
H    3.3939396016   2.5660186895  -1.8588321573
H   -5.6320923921   1.8945942754   0.2260997885
H   -3.1528174136  -1.5446097135  -1.3714854367
H   -4.6844844140  -2.3374555798  -0.9714418803
H   -3.4862844661  -2.0697378148   0.3026577938
H   -3.1409372878   4.7651696773   2.6381020289
H   -4.3024490682   5.8463500253   1.8474456073
H   -2.8282852190   5.3580874012   0.9913027035
H   -0.1610232450   2.2387245992   1.4019391568
*