! 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   -0.5354753051   1.9485418420   1.3559574438
S    4.9833542985  -0.2880000760  -0.5978460487
O   -1.7384348787   2.6693774057   0.9826468017
O    0.1521983443   2.2927361728   2.5817943417
O   -1.7052994157   2.9340910819  -2.3905078846
O    5.8311608101  -1.1813037297   0.1787537088
O    5.3635981132   0.0625994619  -1.9597408276
O   -1.8576706073   0.9012244306  -1.4673215215
O    1.0467249845  -0.4737819039   1.9069635860
O   -3.2838782234  -5.4023662577   0.1807720659
O   -5.0178938551  -1.1021985259   0.3606866542
N    4.9046322502   1.1192656207   0.2464326822
N   -1.0095037773   0.3583944734   1.4184271870
N   -0.6063751220  -1.9293622382   1.4232736410
N   -1.9390142527  -3.6649333797   0.8123417175
N   -2.8225856928  -1.4770083196   0.8879796096
C    0.6250260667   2.0430016264   0.0164894867
C    2.9096334238   2.2889514413  -0.6875154828
C    4.3761677893   2.3370965099  -0.3522643383
C    1.9682043537   2.1456400661   0.3274766791
C    0.1811080165   2.1111647263  -1.3062442644
C    2.4740621095   2.3602095461  -2.0012794930
C    1.1222146293   2.2871524454  -2.3080602430
C   -1.2440494675   1.9105467932  -1.7037936860
C    3.3669401302  -1.0217179872  -0.6464262408
C   -0.1144992241  -0.6616785337   1.6074154293
C   -1.8527054067  -2.3644658454   1.0214204500
C   -3.0456944166   2.8381127138  -2.8896795677
C   -3.1245656085  -4.1122037423   0.4228911906
C   -4.0073380146  -1.9425669466   0.5029872080
C   -4.2275167948  -3.2851418602   0.2487787794
C   -2.1672573621  -6.2779048120   0.3245255290
C   -4.8053158520   0.2885259175   0.5976511212
H    4.5680277564   3.1305110816   0.3691475049
H    4.9582927574   2.5806952732  -1.2387998956
H    2.2932863144   2.1180615044   1.3586759504
H    3.1912322133   2.4772064561  -2.8032477641
H    0.8092577708   2.3435106367  -3.3417508944
H    4.7087061484   0.9908815741   1.2332952485
H   -1.9520467875   0.1102802557   1.0851776556
H    3.4613625740  -1.9888005577  -1.1392463098
H    2.6804836478  -0.3960877649  -1.2110205581
H    3.0002812998  -1.1633793187   0.3673084652
H   -3.2205790600   3.7548495614  -3.4443106431
H   -3.7625147634   2.7676408136  -2.0716160177
H   -3.1609281650   1.9824208732  -3.5535401323
H   -5.1891150292  -3.6626641403  -0.0661219207
H   -2.5337730040  -7.2646076733   0.0557492885
H   -1.8005104304  -6.2993588999   1.3501022030
H   -1.3526342632  -6.0046378307  -0.3451888667
H   -4.1092042671   0.7130352281  -0.1262332725
H   -5.7761602073   0.7592288867   0.4700518539
H   -4.4506572441   0.4786421740   1.6108921264
H    0.0821280947  -2.6598689659   1.5467239255
*