! 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   -2.2298707557   1.0067414197  -1.4240784986
O   -2.8923850730   2.2664322862  -1.6714321258
O   -2.1832550327   0.0096968918  -2.4696182076
O   -1.1312296370   2.6708731372   0.7144008842
O    4.9019684069  -0.2747689329   1.5116355385
O    2.6649074624  -1.1986066353  -2.4459316610
N   -4.0404882014   0.6680410721   0.6343059292
N   -0.6487020684   1.2622883866  -1.0001235146
N   -4.2373349205   0.0058271309   1.7607109379
N   -0.2625073063  -1.6843871096   1.7033864907
N   -0.5840589213  -1.8765958961  -0.4643401549
N    0.6896639027  -2.3511435093   1.1090932411
N    0.9553911260   1.8189309115   0.5908406969
N    0.5238673369  -2.4754895649  -0.1740644815
N    2.9351300544   0.7944429396   1.0475974406
N    1.8039959204   0.3224335638  -0.9697826998
C   -2.8823823977   0.3002096187   0.0487053397
C   -2.3023146691  -0.6690652370   0.8507405707
C   -3.2026985631  -0.7967568570   1.9125786820
C   -1.0576375501  -1.3915556609   0.6924614844
C   -5.0176101152   1.6591515197   0.2206139692
C   -0.3279859421   1.9715222928   0.1348968057
C    1.9385216347   0.9322455636   0.1943687610
C    1.8241136061  -2.9109456250   1.8111717890
C    3.8791597214  -0.0710897662   0.7004051508
C    2.7533681744  -0.5498315164  -1.3003369085
C    3.8438314141  -0.7967833705  -0.4842697006
C    4.9567271506   0.4291746443   2.7514007736
C    1.5601471396  -0.9411175628  -3.3112264500
H   -3.1342554179  -1.4553478684   2.7631961835
H    0.0841560312   0.6659155118  -1.4137116175
H   -5.3385668615   1.4865937921  -0.8016860387
H   -4.6157455339   2.6632836918   0.3197490897
H   -5.8729592194   1.5523049852   0.8778202329
H    1.4957472485  -3.7314578683   2.4435296643
H    2.2858568642  -2.1462691657   2.4284567153
H    2.5342642705  -3.2770278556   1.0783578575
H    4.6143336191  -1.5050134985  -0.7509178182
H    5.8697244685   0.0953439250   3.2358683393
H    4.1055912018   0.1891718089   3.3881224821
H    5.0037260227   1.5069620620   2.6016197145
H    0.6119882657  -1.2211694155  -2.8521681021
H    1.7225736821  -1.5648800277  -4.1854419246
H    1.5272195098   0.1029674815  -3.6221686712
H    1.1440540352   2.3084957098   1.4559584004
*