! 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   -2.2956707807  -1.5981439431  -0.0939496560
O   -1.5160516011   0.9895181906   0.9988942057
O   -2.0504932860  -1.9022553509   1.3031980126
O   -2.9472842507  -2.5914817110  -0.9235647969
O    1.0609621293   2.8087115624   2.7733977628
O   -1.4506381040  -0.6437395325  -2.7687869116
O    2.9479662231  -1.4794506470   1.6373129577
O    5.1685253801   0.1797223178  -1.9028959114
N   -0.7746667560  -1.2902060000  -0.7010004616
N    0.7407629131  -0.4648555322  -2.2597578242
N    2.9851285570  -0.1301735223  -2.0867019020
N    1.7886450408  -0.9981380521  -0.2578444336
N    4.1048009285  -0.6568664253  -0.0727606263
C   -3.1675175726  -0.0792139493  -0.2614471603
C   -2.6795258750   1.0839787210   0.3508670970
C   -4.3580711972  -0.0740024249  -0.9747164389
C   -3.4201446015   2.2563120615   0.2274032766
C   -0.9543129537   2.1567570347   1.5871296183
C   -5.0904766726   1.0947333721  -1.0798877950
C   -4.6141661854   2.2498462876  -0.4771930864
C    0.3647011193   1.7251480466   2.2100246544
C   -0.5655798165  -0.7972420008  -1.9548365411
C    1.8763386695  -0.5356440208  -1.5016406479
C    0.5381905611   3.2553870468   4.0074194296
C    2.9316035097  -1.0350157099   0.4046708042
C    4.0659250225  -0.2181222575  -1.3179813053
C    1.7336965462  -1.9655107037   2.2146482882
C    6.3997159850   0.1270756395  -1.1802727885
H   -4.7141324496  -0.9779849517  -1.4474331039
H   -3.0790808663   3.1780313177   0.6771792388
H    0.0242696370  -1.3239240960  -0.0560722093
H   -1.6375368985   2.5618708160   2.3389674516
H   -0.7792482412   2.9233006519   0.8266772335
H   -6.0201042679   1.1024300764  -1.6304255150
H   -5.1764835068   3.1703721436  -0.5562446490
H    0.1808876826   0.9426990701   2.9584782099
H    1.0097893036   1.3076536812   1.4334945826
H    0.8692940260  -0.1040730551  -3.1967595102
H    1.2490379348   3.9659512619   4.4272043750
H   -0.4247534043   3.7645489237   3.9041367743
H    0.4153464090   2.4315312967   4.7188189037
H    1.9980866880  -2.3004779760   3.2127019655
H    1.3323595289  -2.8050957732   1.6485694277
H    0.9850590245  -1.1779585977   2.2946000139
H    7.1546028363   0.5001665794  -1.8657200976
H    6.6474746078  -0.8927572388  -0.8905197100
H    6.3699000196   0.7613946512  -0.2959981077
*