! 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   -1.9784591607  -1.0583571595   0.9085751187
O   -0.3435181943  -0.8874330613   0.9680757297
O   -2.6112837971  -0.0196677550   1.6800574849
O   -2.0831131592  -2.4314490278   1.3394138468
N    1.7108110538   2.2871538067  -0.4407644418
N   -0.3254883469   1.2848367618   0.2250977936
N   -2.4190108433  -0.9527368186  -0.6434289985
N   -0.2554288395   3.4353428769  -0.6071038700
C    2.4155115571  -1.2716483312   0.6112019966
C    2.3998956552  -2.2044031268  -0.6011309654
C    1.7127662007   0.0268115658   0.3445387530
C    3.1468106666  -3.5075859750  -0.3544266140
C    2.3579311153   1.1665358013  -0.1479914798
C    0.3430864324   0.1941524898   0.4924106149
C    3.1346336022  -4.4254987183  -1.5666601285
C    0.3878859373   2.3069681608  -0.2534145739
C    3.8360812819   1.1659591607  -0.3693151000
C   -1.6129111291   3.7676667109  -0.2351019719
C   -1.7239219399  -1.8124119500  -1.5964374936
C   -2.9434379420   0.2852793799  -1.2070124356
C   -1.6933358220   4.6293605034   1.0134506688
H    1.9658785920  -1.7812944884   1.4658853346
H    3.4506141147  -1.0752854629   0.8986531121
H    2.8389252366  -1.6892809130  -1.4615855925
H    1.3638341423  -2.4254446806  -0.8765948522
H    4.1804505036  -3.2843536650  -0.0736285373
H    2.7029740113  -4.0234362941   0.5021531145
H    2.1151614678  -4.6905483991  -1.8532035046
H    3.6039251267  -3.9485057543  -2.4291509338
H    3.6725407154  -5.3541191590  -1.3722331806
H    4.1593610090   2.1067634820  -0.8076281212
H    4.1401940671   0.3551414453  -1.0327146809
H    4.3728475855   1.0264477243   0.5706539767
H    0.3451068676   4.2052608141  -0.8569346071
H   -2.0791799361   4.2864360775  -1.0737419616
H   -2.1677804439   2.8450685872  -0.0897701759
H   -1.4565250870  -2.7681825452  -1.1546732219
H   -0.8277879322  -1.3321462632  -1.9951529730
H   -2.4010647300  -2.0133721897  -2.4239266112
H   -3.4452907301   0.8790499812  -0.4515864082
H   -2.1641741843   0.8816379744  -1.6784717852
H   -3.6806875228   0.0112223376  -1.9598017121
H   -1.1612623895   5.5722489599   0.8786290876
H   -1.2649937067   4.1181989507   1.8766396893
H   -2.7330314334   4.8651167285   1.2429625032
*