! 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   -1.1399902262   1.6754618801  -1.0432527137
O   -0.9047239513   1.4563273947  -2.4567262563
O   -1.5732320982   2.9860637137  -0.6002451690
O   -0.2480963873  -1.4590021858  -1.6927476349
O   -0.4002591969   1.6334135015   1.8175036049
O   -7.1697974936  -1.1627589995   0.9553417418
O    5.9259285058  -0.8339762740   1.5576726755
O    3.7818266045  -0.1475587846  -2.5001957144
N    0.2965583267   1.2866849211  -0.3174900719
N    0.0640847395  -1.9703993230   0.4956468917
N   -5.8801496465   0.6110138510   0.2876723441
N    1.7249573340   0.9461167533   1.4783119577
N    3.8236228591   0.0668316632   1.5270300708
N    2.7458692912   0.4207130164  -0.5423194119
C   -2.3048523147   0.4790635898  -0.4326296558
C   -1.9720496264  -0.8572115376  -0.2180371273
C   -3.5917303091   0.9446053051  -0.2396875380
C   -4.6074033891   0.0692550538   0.1439625909
C   -2.9923316836  -1.7071942260   0.1867162632
C   -0.6254451146  -1.4438900179  -0.5265257917
C   -4.2948804411  -1.2711622461   0.3589619327
C   -0.3562206783  -1.9312624010   1.8837950264
C    1.2956958895  -2.6962582860   0.2569741431
C    0.4769324336   1.3152002858   1.0409198225
C    2.8088758886   0.4549400275   0.7775374846
C   -7.0314207493   0.0076307549   0.6584069399
C    4.8715166963  -0.4228289638   0.8759854439
C    3.7998408557  -0.0804762485  -1.1808832816
C    4.9220294230  -0.5318548619  -0.5089961780
C    5.9085398097  -0.7552240749   2.9818094833
C    2.6156079777   0.2881438267  -3.1990397217
H   -3.8274082208   1.9903434724  -0.3869758216
H   -2.7754464259  -2.7520203577   0.3662154544
H   -5.0450015640  -1.9825094378   0.6610760915
H   -5.9677096071   1.5959014685   0.0802480870
H   -1.0942386758  -1.1569935930   2.0669087350
H    0.5077312254  -1.7207167256   2.5137564716
H   -0.7732815134  -2.8885997871   2.2009655821
H    2.0955702325  -2.3003464920   0.8834495322
H    1.1692535399  -3.7496797174   0.5135181915
H    1.5945719804  -2.6277065337  -0.7831374325
H    1.8276355041   0.9464273796   2.4853441454
H   -7.8642002665   0.7214771905   0.6643009632
H    5.7784541656  -0.9388968671  -1.0255581362
H    5.7988568972   0.2719197532   3.3271412448
H    6.8709071386  -1.1406417128   3.3059700247
H    5.1149069637  -1.3677281193   3.4079173235
H    2.8332041756   0.1404191122  -4.2529647052
H    2.4146033348   1.3455835506  -3.0262413362
H    1.7442775363  -0.3081816926  -2.9294017517
H    1.0830902830   0.9580929302  -0.8995030998
*