! 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   -2.0519711817  -0.5332679056   0.1445450014
O   -0.4341256616  -0.8149674194  -0.0041172987
O   -2.5301198172   0.0509456945  -1.0823623929
O   -2.2628957202   0.1244204771   1.4102221998
N    2.1427969533   2.2787744881   0.3340120071
N   -0.0157319490   1.4214743553  -0.0901805900
N   -2.5956080156  -2.0616004878   0.2459145021
N    0.4034094645   3.6729741034  -0.2025586718
C    2.3101691996  -1.4915825175   0.5247537840
C    3.0126631608  -2.0129074106  -0.7361941116
C    1.7804797626  -0.0934811006   0.3781497524
C    2.0960079441  -2.2376179278  -1.9340589807
C    2.5946927929   1.0431903778   0.5026767741
C    0.4583454637   0.2167994770   0.0938353883
C    1.1915403558  -3.4511459888  -1.7817899595
C    0.8507898430   2.4255084662   0.0271803668
C    4.0382380120   0.9090186951   0.8662625216
C   -0.9997895690   4.0037579558  -0.3312515549
C   -2.1984703559  -2.8245951932   1.4272982889
C   -2.6197669912  -2.8550531558  -0.9809060659
C   -1.7670174104   3.9838417917   0.9801731209
H    1.5077514218  -2.1726788080   0.8130976521
H    3.0212767132  -1.5205779906   1.3531210289
H    3.5141144001  -2.9533525665  -0.4882794764
H    3.8065551297  -1.3161911735  -1.0171512516
H    1.4959771737  -1.3419045888  -2.1191729731
H    2.7121047603  -2.3674431178  -2.8272440877
H    1.7776712144  -4.3701745769  -1.7241891128
H    0.5842201733  -3.3993323425  -0.8772099152
H    0.5099851124  -3.5484131854  -2.6278649826
H    4.4856191366   1.8871374473   1.0231822663
H    4.6006936874   0.4020937502   0.0812519382
H    4.1659425616   0.3211876870   1.7760870499
H    1.0384503037   4.4176219329   0.0338232552
H   -1.0504745901   4.9959726424  -0.7772315858
H   -1.4614597595   3.3187263388  -1.0411103067
H   -2.8969068744  -3.6506050939   1.5378034812
H   -2.2602540941  -2.2205374580   2.3271154987
H   -1.1907201326  -3.2342705790   1.3358599374
H   -1.6435080126  -3.2787950367  -1.2220032975
H   -3.3206157575  -3.6727193881  -0.8278210342
H   -2.9756795286  -2.2712097704  -1.8237800754
H   -2.8021584191   4.2830842797   0.8117511500
H   -1.3343181508   4.6752082669   1.7039556545
H   -1.7770219384   2.9861621728   1.4176128591
*