! 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    1.8152525323   0.7832566126   1.8552769841
O    1.9315389437   2.1662299044   1.4537724461
O    2.0968335664   0.3699423900   3.2086735467
O    0.0439230030  -1.1945267259  -1.3274685423
O    0.4015992416  -1.7745311724   2.0736042250
O   -5.5864815353  -0.4082885252  -0.7914141811
O   -2.6043650830   3.1303492045  -0.4168235155
N    2.7803855249  -0.1140853341   0.8818152923
N    1.6410882468  -2.7424055027  -0.8905447617
N    0.2347225934   0.4108533564   1.4942497329
N   -1.5791489598  -1.0250965344   1.2918615891
N   -3.5705338368  -0.7284571753   0.2378548871
N   -2.0651640600   1.0779886793   0.4324234640
C    2.9444506058   0.2177752171  -0.4905926111
C    2.2688066159  -0.4711234494  -1.4961260352
C    1.2243024976  -1.5096584710  -1.2087688359
C    3.8312592893   1.2361605029  -0.8192939026
C    2.4910799701  -0.1251507893  -2.8250035151
C    4.0428202763   1.5758776294  -2.1448804100
C    3.3754421733   0.8904790100  -3.1502698717
C    0.6910990504  -3.7796586112  -0.5434583890
C    3.0290279202  -3.1235227730  -0.7353079810
C   -0.2634804890  -0.8537790807   1.6405598603
C   -2.4313096026  -0.1790451293   0.6170993061
C   -4.4228735442   0.0725121069  -0.3856790371
C   -2.9272259380   1.8657502938  -0.2013719178
C   -4.1577830728   1.4124538948  -0.6428505609
C   -5.8902466053  -1.7811746341  -0.5536764598
C   -1.3338767486   3.6029081169   0.0262647795
H    2.8557367698  -1.0859531554   1.1627004076
H    4.3674356550   1.7500101388  -0.0335544275
H    1.9716423818  -0.6585028083  -3.6106452574
H    4.7370076554   2.3674087755  -2.3917012431
H    3.5432484632   1.1450356635  -4.1878878173
H   -0.3716983932   1.1181455721   1.0564996033
H   -0.3275042494  -3.4207237602  -0.6405197895
H    0.8490958342  -4.1094501459   0.4833691280
H    0.8210877704  -4.6395656847  -1.2015750374
H    3.2126271460  -4.0569650338  -1.2674458042
H    3.7044920152  -2.3786628011  -1.1450336843
H    3.2796885336  -3.2894617511   0.3149988769
H   -4.8612998966   2.0544197306  -1.1519200955
H   -5.1836126056  -2.4426698048  -1.0535485013
H   -6.8811242339  -1.9371422773  -0.9707164231
H   -5.9097829019  -2.0119023389   0.5108074584
H   -1.2228090148   3.5113484126   1.1067616865
H   -1.3013127628   4.6548809591  -0.2422363363
H   -0.5156364961   3.0873845751  -0.4777071528
H   -1.9034265877  -1.9793651576   1.3747567346
*