! 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   -0.4219050852   0.5821906282  -0.4364748529
O    2.0434526071   1.1462254670  -0.8903737697
N   -1.5814756936  -1.2080106668   0.9361889664
N    1.8577551146  -0.6558106449   0.4773123786
N   -0.2565073426  -1.4378239350   1.0956399660
N    3.9345871494   0.1470236194  -0.1458195225
C   -3.2253870617   0.2777704999  -0.1784613698
C   -1.8463233061  -0.2029416185   0.1776989375
C   -3.3787160447   1.7384314796   0.2602892255
C   -4.2778122243  -0.5763319991   0.5237854169
C   -3.4151645204   0.1749148263  -1.6964855292
C    0.4856219920  -0.5957605121   0.4482832168
C    2.4990199704  -1.7037462083   1.2622239682
C    2.6050677985   0.2738040940  -0.2336487621
C    4.8567893400   1.0257966582  -0.8264100610
H   -2.6717527899   2.3972729496  -0.2474840161
H   -4.3820239285   2.0956543820   0.0234380517
H   -3.2278222550   1.8491539256   1.3351227178
H   -4.1845357994  -0.5263724405   1.6087116973
H   -5.2719251519  -0.2131045142   0.2591021957
H   -4.2170686232  -1.6235044919   0.2274434120
H   -2.7092496322   0.8032158319  -2.2428591765
H   -3.2886241222  -0.8515085807  -2.0437550668
H   -4.4198574708   0.5006025738  -1.9709094992
H    1.7389698298  -2.3144025933   1.7328607928
H    3.1185074990  -1.2767797023   2.0497453231
H    3.1038109971  -2.3512324135   0.6284172417
H    4.3420356185  -0.5889617260   0.4056781168
H    5.4788346446   0.4657354878  -1.5233790805
H    5.5076610092   1.5266841179  -0.1111690518
H    4.3166502317   1.7832513879  -1.3839811043
*