! 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    1.3141490911  -2.6857448139  -0.5454942635
O    0.2376650366  -3.2736223933  -1.3209999757
O    2.2676639716  -3.5450790464   0.1254867725
O    2.6974599413   1.0687910652  -0.3172735107
O    0.7774624288   2.1038566220   0.1328788453
O    2.2379040537  -1.3551611978   2.0335988673
O   -3.1805395019   0.1650068015  -0.6694951332
O   -2.7855493089   3.0702999408   2.9296933779
N    0.5260112223  -1.7279234964   0.5651455122
N    0.2968474928  -0.2403774326   2.3236686105
N   -1.4868110174  -0.0974451772   0.8433232073
N   -1.2540001807   1.3949137197   2.6541245759
C    2.2175538436  -1.5168553531  -1.5711289140
C    1.2816263164  -0.5721093735  -2.2637285567
C    0.8813282948   0.6776890923  -1.7630469547
C    0.7055011893  -1.0258067906  -3.4487391233
C   -0.0894690011   1.4122335935  -2.4448448566
C   -0.2324708492  -0.2739237596  -4.1356386378
C   -0.6399542366   0.9487217990  -3.6261312598
C    1.4262407649   1.3453431781  -0.5467908012
C    1.1092722058  -1.1287751236   1.6534245743
C   -0.8678397927   0.3770874784   1.9100606490
C   -2.5542182796   0.5718252228   0.4217556256
C   -2.3376915733   2.0355823053   2.2387458260
C   -3.0391923328   1.6806182052   1.0919427890
C    3.3331026580   1.7142591986   0.7906796583
C   -2.7079423079  -0.9996869761  -1.3428967989
C   -2.0873218866   3.4749019646   4.1052925330
H    2.7454975476  -2.1438954199  -2.2928849378
H    2.9648336273  -1.0538886870  -0.9331588010
H    1.0059980723  -1.9861440953  -3.8461532028
H   -0.4216305668  -1.3941920621   0.3197687093
H   -0.4027498015   2.3705292325  -2.0545896423
H   -0.6507738697  -0.6499257319  -5.0591714007
H   -1.3791336924   1.5427471968  -4.1453332752
H    0.7345657765   0.1819233483   3.1323890696
H   -3.9104270817   2.2233437299   0.7562289981
H    2.8324769588   1.4962141888   1.7316661532
H    4.3430260805   1.3199365920   0.8208415619
H    3.3699467764   2.7919550426   0.6415143114
H   -3.3568721449  -1.1259613742  -2.2047333817
H   -1.6832234707  -0.8782685898  -1.6922770189
H   -2.7811162967  -1.8850450632  -0.7110164114
H   -2.6361722462   4.3293945443   4.4909025541
H   -2.0759676343   2.6880904805   4.8585797053
H   -1.0646867087   3.7771938823   3.8826441556
*