! 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    1.7847011571  -0.4152013673   1.6490512971
O    1.8523923901   0.9594195988   2.0913964275
O    2.0568772998  -1.4749223825   2.5929630291
O    1.1902385057   1.6450405464  -0.6611982931
O    2.6577384979   1.9869328228  -2.3164292002
O    0.6727313082  -2.6283522007   0.1031168934
O   -3.0527804211   2.2215378262   1.5283925991
O   -5.5454320297  -0.3547198856  -1.4191000659
N    3.7708349961  -1.6020750891   0.1611668200
N    0.2665640112  -0.5985039633   1.0254150807
N    4.4915754845  -1.4778175044  -0.9439138042
N   -1.3447331742  -1.6771826729  -0.2490402102
N   -2.1661927426   0.3054285611   0.6462215017
N   -3.4352770901  -1.0165006668  -0.8422327407
C    2.8458914273  -0.6266269717   0.2563002231
C    2.9889422539   0.1819933496  -0.8650062400
C    4.0388212876  -0.4133815425  -1.5697766512
C    4.0514593643  -2.7330660105   1.0316235432
C    2.2715078398   1.3632803914  -1.3542482563
C   -0.0860465540  -1.6989211926   0.2908547563
C    0.3900422379   2.7745327720  -1.0565241670
C   -2.3541662133  -0.7429007461  -0.1380848715
C   -0.6025722312   2.4107177073  -2.1335155071
C   -3.1768092377   1.1662749793   0.7414789148
C   -4.4297856572  -0.1448377618  -0.7436780764
C   -4.3625021131   0.9947803215   0.0497899824
C   -1.8802236907   2.3613386164   2.3267166620
C   -5.6513870962  -1.5157199703  -2.2422695351
H    4.4670598607  -0.1047632565  -2.5095361862
H   -0.4184682136   0.1643900488   1.1191081002
H    3.1644573702  -3.3417819420   1.1704055927
H    4.4339453325  -2.4037519515   1.9926047350
H    4.8125713198  -3.3223080880   0.5331593793
H    1.0314807492   3.5996086472  -1.3652494913
H   -0.1204330853   3.0811985451  -0.1458767766
H   -1.2560614998   1.5954379267  -1.8214655401
H   -1.2304119593   3.2774907412  -2.3399181791
H   -0.1144820808   2.1239740954  -3.0641517147
H   -5.1830689504   1.6922380400   0.1298325238
H   -1.7329194767   1.5048768211   2.9845942792
H   -0.9887946938   2.5134691316   1.7170481304
H   -2.0389548494   3.2500694985   2.9304037142
H   -4.9094991901  -1.5116343484  -3.0399064599
H   -5.5535332742  -2.4319974530  -1.6614159652
H   -6.6452516709  -1.4737284668  -2.6785623804
H   -1.5641554681  -2.4824232518  -0.8210914463
*