! 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    1.5458312908   1.1176751250   1.9987720833
O    1.9471335163   2.5016524038   2.0914221546
O    1.2741127975   0.3725260838   3.2084815802
O    4.2305653528   0.8803890964  -1.1586007468
O    0.8892500253   1.9525976487  -0.7574256467
O   -5.5204978356  -0.2496363634  -1.3647730509
O   -3.4067846057  -1.0370030723   2.6907068583
N    2.7046210796   0.3732994918   1.1072885053
N    2.8815416018   0.5104110266  -2.9244388478
N    0.1402119564   0.9477186437   1.1352006055
N   -1.2185071772   1.1375371946  -0.7340730616
N   -3.3636522546   0.4470855422  -1.0590725668
N   -2.2999483133   0.0444448466   1.0077008901
C    2.4592488821  -0.8340474328   0.4200918403
C    2.7293185473  -0.9234529958  -0.9534608265
C    3.3172729104   0.2380147558  -1.6877962439
C    1.9654072216  -1.9407622721   1.1017564846
C    2.5580110509  -2.1484067865  -1.5932469756
C    1.7603158934  -3.1369746166   0.4342396697
C    2.0725793152  -3.2511590951  -0.9115919283
C    3.5415229992   1.5678205621  -3.6674977208
C    1.5793550965   0.1320551614  -3.4417947627
C    0.0011057978   1.3873514647  -0.1531205809
C   -2.3408060980   0.5120094488  -0.2281753017
C   -4.4532624780  -0.1479836030  -0.5916755946
C   -3.3988190454  -0.5509998852   1.4614029513
C   -4.5390269788  -0.6807307095   0.6894283385
C   -5.4741816576   0.2787731711  -2.6884728394
C   -2.2348218202  -0.9077936965   3.4928794317
H    3.3005832533   1.0287054095   0.6057026861
H    1.7651695025  -1.8852532816   2.1620947730
H    2.8103065332  -2.2448637168  -2.6410838592
H    1.3785450166  -3.9888265365   0.9801601635
H    1.9446482327  -4.1921333861  -1.4281796889
H   -0.6676850542   0.4725020761   1.5654780070
H    3.3281276133   1.4348118770  -4.7260804185
H    4.6190180712   1.5286365139  -3.5345930830
H    3.1856025104   2.5556206724  -3.3670189117
H    1.0233411894  -0.4775596264  -2.7388140429
H    0.9926025218   1.0296103964  -3.6418423208
H    1.6779583988  -0.4239425895  -4.3740668131
H   -5.4326869775  -1.1634658397   1.0566076932
H   -5.2960317052   1.3535136043  -2.6876923122
H   -6.4527674673   0.0798693661  -3.1160486356
H   -4.7127351275  -0.2138093556  -3.2920091384
H   -2.4776359461  -1.3704253621   4.4451667882
H   -1.9777198390   0.1374291883   3.6656223061
H   -1.3871595293  -1.4347013666   3.0537005217
H   -1.3010275813   1.4693690098  -1.6861380392
*