! 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    2.6940349942   1.2010689780  -0.8689284393
O    2.7947936176   0.2404656356   0.4309476544
O    1.0639974870  -1.7415339355   0.3447420738
O    2.5753621570   2.5686013159  -0.4336735248
O    3.7798739186   0.7704095625  -1.6993682201
O   -2.1598217083   2.4692715695   0.7140462925
O   -4.3506170456  -1.5491202205  -0.0424644625
O    1.7643886062  -1.0556596484  -2.7019720892
N    1.2316727013   0.8363163312  -1.5242977278
N   -0.3942060089  -0.6921166857  -2.1484521896
N   -1.2737499331   0.9343937817  -0.7360461541
N   -2.3859438159  -1.1095600462  -1.1241726896
C    1.7261426602   0.2614532781   1.3284649975
C    0.8240171133  -0.8069044900   1.2766855141
C    1.5893881324   1.2877221886   2.2420778885
C   -0.2512709287  -0.8012235810   2.1597729703
C    0.5118148193   1.2807150106   3.1172584115
C   -0.4045927703   0.2428814219   3.0618483184
C    0.3442946360  -2.9752127677   0.3694356837
C    0.9404577886  -0.3662256847  -2.1508863766
C   -1.3907826080  -0.2611187213  -1.2882552756
C    0.7925315397  -3.8880947758   1.4881294610
C   -2.2296478912   1.2937704415   0.1176670059
C   -3.3350934095  -0.7358683928  -0.2752245684
C   -3.3118643848   0.4779999570   0.3988746411
C   -1.0635166824   3.3340973323   0.4296513970
C   -4.3734606513  -2.8255756020  -0.6782058019
H    2.3220322903   2.0823935168   2.2776684378
H   -0.9794918224  -1.6006297336   2.1557590914
H    0.3953280595   2.0820712841   3.8329728920
H   -1.2508999147   0.2313929287   3.7350457942
H    0.5545219284  -3.4319414802  -0.5965815615
H   -0.7335927817  -2.7972872931   0.4100036599
H    0.4169401606   1.3326579794  -1.1198388272
H   -0.5894937971  -1.5780829375  -2.5970559469
H    0.2575856427  -4.8345371345   1.4077350765
H    1.8594725947  -4.0993959475   1.4194435442
H    0.5856755142  -3.4781814380   2.4767356544
H   -4.0854058471   0.7673605138   1.0947191767
H   -1.2394068924   4.2330023588   1.0134450831
H   -0.1142817690   2.8985393506   0.7411541705
H   -1.0207341721   3.5984810692  -0.6266996502
H   -4.4345320406  -2.7354699294  -1.7620166240
H   -3.5000586354  -3.4218004362  -0.4146180998
H   -5.2674081633  -3.3199709178  -0.3091417045
*