! 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    2.1579459372   1.8617548080  -0.2668507863
O    2.7890481097   0.3767704283  -0.1969893661
O    0.8269199750  -1.3967206741  -0.0072118606
O    2.5119118080   2.4249495202   1.0068587419
O    2.5380080732   2.4832002504  -1.5042101079
O   -1.2639632521   0.8404859269   3.6603017065
O   -4.8956807128  -1.0591225396   1.4866075092
O    0.0972051929   1.2885933029  -2.4499200475
N    0.5337492366   1.6269982629  -0.2231761121
N   -1.4977487459   0.7781827526  -0.9430014904
N   -1.3643966796   0.8370503104   1.3760660609
N   -3.2011204413  -0.1352019069   0.2595784262
C    2.5738679179  -0.4960894467  -1.2632350704
C    1.5548982203  -1.4454782641  -1.1350651931
C    3.3862632985  -0.4374755675  -2.3767287065
C    1.3617259249  -2.3364525516  -2.1867187252
C    3.1874728029  -1.3371393123  -3.4134898196
C    2.1722250231  -2.2747741285  -3.3123846814
C   -0.1070216346  -2.4381589682   0.2748637306
C   -0.2470274001   1.2300264886  -1.2932885499
C   -2.0346890711   0.4806465853   0.2931779896
C    0.5580119631  -3.7316255522   0.6900753586
C   -1.9034590734   0.5194691056   2.5501214260
C   -3.7318277795  -0.4365696041   1.4377278069
C   -3.1180655738  -0.1347470331   2.6480911016
C    0.0085248222   1.4777251952   3.5644185101
C   -5.5503138018  -1.4129925393   0.2704804349
H    4.1792312261   0.2965989965  -2.4270220977
H    0.5828933739  -3.0850136942  -2.1451660071
H    3.8221592971  -1.3025877936  -4.2876283227
H    2.0046205552  -2.9798140549  -4.1153541627
H   -0.7838542050  -2.5902095035  -0.5702576007
H   -0.7044566643  -2.0549391590   1.1016570105
H    0.1149562394   1.4536974769   0.7109814906
H   -2.0696216854   0.5061401258  -1.7320219789
H   -0.2134663125  -4.4549002971   0.9549129781
H    1.1628794255  -4.1728876247  -0.1016762182
H    1.1914150306  -3.5827858490   1.5643606473
H   -3.5594007368  -0.3928465650   3.5992878960
H    0.3337398468   1.6405526313   4.5877673532
H    0.7373190741   0.8402278914   3.0628026407
H   -0.0596959533   2.4407303036   3.0587061919
H   -4.9509788239  -2.1027578967  -0.3227768372
H   -6.4710772728  -1.9062855877   0.5686639239
H   -5.7919138905  -0.5357246475  -0.3282102634
*