! 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    1.8816453768  -1.7465976847   1.0646073058
O    1.8484269205  -1.1746803624   2.3910450022
O    2.4830271657  -3.0449690710   0.8698995980
O    1.0547233497   2.6653428140  -0.3582684209
O    0.4333688855   1.1067783718   1.1171229062
O    0.8200011193  -2.4751365239  -1.5557001496
O   -2.8541637925   0.4179824885   2.6313707775
O   -4.6577313009   1.4555349457  -1.5158868345
N    3.7131381295  -0.8780220296  -0.8113244012
N    0.3090407920  -1.7730131650   0.5443396215
N    4.0664099715   0.1676250325  -1.5462739639
N   -1.1823303142  -1.4871958698  -1.2194899967
N   -2.0396463811  -0.5856217784   0.7421049296
N   -2.9240620787  -0.0293893284  -1.3741216182
C    2.6418696683  -0.6006988147  -0.0468061079
C    2.2819363967   0.7162206532  -0.3088385181
C    3.2178805836   1.1321301452  -1.2614554002
C    4.4670228200  -2.1116386522  -0.9635098217
C    1.1680927517   1.4928324520   0.2397259519
C    0.0318485922  -1.9550118803  -0.7927300211
C   -0.0407593133   3.5108350799   0.0432918367
C   -2.0864481614  -0.6610156194  -0.5746059368
C    0.0529923766   4.7906987700  -0.7445651692
C   -2.8784831639   0.2697144752   1.3185179378
C   -3.7809372460   0.7921712796  -0.7819848453
C   -3.7988842546   1.0051115462   0.5910695124
C   -1.9126449548  -0.3273292686   3.4015313780
C   -4.6567003051   1.2761492041  -2.9309339321
H    3.3035170433   2.0928064258  -1.7423470914
H   -0.3897767198  -1.2526346918   1.0960055976
H    5.2666375069  -1.9018641443  -1.6646446736
H    3.8375916102  -2.8986905671  -1.3668988652
H    4.8995068474  -2.4254197253  -0.0189448763
H    0.0204117506   3.7063602174   1.1148784336
H   -0.9840044361   2.9946252788  -0.1527899783
H    0.9778962674   5.3268159618  -0.5324507969
H   -0.0109114121   4.6124262982  -1.8177659807
H   -0.7777003687   5.4377618643  -0.4643754848
H   -4.4889700702   1.6906482857   1.0601119002
H   -2.0506930708  -1.4014957466   3.2807702634
H   -0.8866712167  -0.0561005285   3.1543337487
H   -2.1052368430  -0.0602964203   4.4367785625
H   -3.7105986320   1.5837241258  -3.3749213753
H   -4.8674767290   0.2436345496  -3.2071270047
H   -5.4513353336   1.9149715245  -3.3057783931
H   -1.3289210940  -1.5832398317  -2.2166016837
*