! 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    0.0288574146   0.7787590686   1.1409571496
S    5.3840234996   2.6486871814   0.5314358414
O   -1.0060256989   1.7965538676   1.1463846625
O    0.9349679678   0.6775037470   2.2660415563
O   -1.3826331633   2.8342401492  -2.0403259871
O    4.6986379487   3.4760853803  -0.4531139455
O    6.7837404439   2.9209489514   0.8348298853
O   -1.8361618103   0.6950699932  -1.5668567474
O    1.0292473254  -1.9849107411   0.8811039781
O   -4.7095961965  -5.5132408734   0.0011634315
O   -5.1639904955  -0.9410493203   0.6419902281
N    5.2224236958   1.0718571815   0.0532916672
N   -0.8026550477  -0.6464926776   0.9758602666
N   -1.0040253545  -2.9327794851   0.6355375548
N   -2.8475047730  -4.2252725838   0.3228127065
N   -3.0858622363  -1.8984488527   0.6400170364
C    0.9949766766   0.9665848227  -0.3348857155
C    3.1817185798   1.0226143771  -1.3288694846
C    4.6622851032   0.7749348309  -1.2565173316
C    2.3587239954   0.7523547269  -0.2421237941
C    0.4138817970   1.4539709093  -1.5061771041
C    2.6106148087   1.5126311843  -2.4933051125
C    1.2436993857   1.7265774105  -2.5832894437
C   -1.0592144541   1.6087179838  -1.6842761204
C    4.4840187104   2.7230140817   2.0546634973
C   -0.1772200922  -1.8551829196   0.8374871894
C   -2.3775146956  -3.0088588361   0.5300033218
C   -2.7662331772   3.0959167465  -2.3047880037
C   -4.1647722487  -4.3271418947   0.2137505933
C   -4.4057330565  -2.0184336070   0.5327564246
C   -5.0217069784  -3.2376222468   0.3121366566
C   -3.8653825677  -6.6576448572  -0.1016598105
C   -4.5438752827   0.3238739821   0.8657294999
H    5.1676560402   1.3028875008  -2.0675237136
H    4.8526624666  -0.2866322282  -1.4178451250
H    2.7924745831   0.3863778762   0.6777348436
H    3.2370580648   1.7443490369  -3.3449979379
H    0.8261989794   2.1075290704  -3.5053524042
H    6.0285308373   0.5101525572   0.3003689965
H   -1.8223318074  -0.6144250072   0.8321295681
H    4.9164065088   2.0236092497   2.7663506731
H    3.4388629460   2.4782888452   1.8803272157
H    4.5618155068   3.7374047060   2.4431023128
H   -3.1352542468   2.4824098134  -3.1254527147
H   -2.8214050532   4.1436569447  -2.5822107363
H   -3.3741188900   2.9247203427  -1.4170296563
H   -6.0936369101  -3.3352482658   0.2241831786
H   -4.5320437581  -7.4964936227  -0.2806664499
H   -3.3095967261  -6.8326246193   0.8188646921
H   -3.1680429697  -6.5714052168  -0.9341531887
H   -5.3569176375   1.0408602466   0.9358780522
H   -3.9802736187   0.3379295518   1.7987306890
H   -3.8961505294   0.6028715353   0.0351296552
H   -0.5174597438  -3.8139815030   0.5382146278
*