! 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   -2.0631104147   2.2118973907   0.4880888725
O   -3.5057894676  -1.2375395530  -0.8169349275
O   -3.2693250222   2.2415720931   1.2776957544
O   -1.4665291893   3.4489763134   0.0381068305
O   -1.9859641235  -0.3862276911   1.9474711916
O    3.2046423419   2.4628636074  -0.0971180357
O    4.3568157157  -2.0024148401   0.4020902375
N   -2.3768049498   1.2290620107  -0.8089588557
N   -0.8195713126   1.4633683823   1.3108296814
N    0.2606627483  -0.5429127364   1.7908202863
N    1.7369651338   1.0000644070   0.8746674732
N    2.3097434895  -1.2761800639   1.1180461750
C   -2.0768151269  -3.0313073075  -0.2990271056
C   -3.1007590709  -4.1241236590  -0.5361463430
C   -2.9583777088  -3.5470792136   0.8143581872
C   -2.3676037041  -1.6868087947  -0.8262897665
C   -1.2471322470  -0.8761969327  -1.3757725231
C   -1.3022028827   0.5313403114  -1.4046984954
C   -0.1242285444  -1.5065992508  -1.9118979288
C   -0.2595874947   1.2537964870  -1.9700582474
C    0.9241186680  -0.7810668815  -2.4519171395
C    0.8522029767   0.6022025760  -2.4805288798
C   -0.9252834234   0.1439692224   1.6972719134
C    1.4898236488  -0.2492812311   1.2273588585
C    2.9114963053   1.2357585695   0.2974539920
C    3.4831359483  -1.0222817247   0.5546254184
C    3.8505214387   0.2391175687   0.1017869785
C    2.2565109737   3.5064055201   0.1128623143
C    4.0106351051  -3.3158272236   0.8360749816
H   -1.0422373684  -3.3395669486  -0.2632599394
H   -3.9719162631  -3.8590374354  -1.1210593197
H   -2.7053160199  -5.1119814207  -0.7291814794
H   -2.4582909778  -4.1275557808   1.5774587213
H   -3.7306011900  -2.8827724967   1.1781061347
H   -0.0682204718  -2.5862737753  -1.9253271569
H   -0.3197768153   2.3315834491  -2.0256509115
H   -3.2083792091   0.6563163066  -0.6702617990
H    1.7837908274  -1.2954109294  -2.8576335111
H    1.6566082609   1.1816954332  -2.9129507506
H    0.1525297185  -1.5038886145   2.0877088759
H    4.8071098268   0.4310294203  -0.3612909711
H    1.3490681406   3.3474311288  -0.4696921548
H    2.7373988023   4.4158053556  -0.2357131294
H    2.0039288786   3.6204489905   1.1667939807
H    3.8370958025  -3.3525351180   1.9109222035
H    4.8665529338  -3.9384081509   0.5915604504
H    3.1320182700  -3.6939109714   0.3146924335
H    0.1357730932   1.7778330824   1.0751880518
*