! 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    0.7106712715   0.4085954781   2.0205461961
O    2.0114235802  -0.2333157083   2.2232740887
O   -0.4102854269  -0.8392924568   1.7594705830
O   -2.2331439277  -3.8284935068   1.0257220409
O   -1.1045858308   2.1259273532   0.5920774144
O    1.7399471010   2.7108713474  -5.5533797668
O    3.9726303133   0.0725869248  -2.4546335225
N   -3.2487074542  -1.8354976007   0.6556803968
N    0.7492726912   0.8483367418   0.4059773154
N   -0.4900081625  -0.9690823060   4.0381959795
N   -0.0136582678   2.1198356600  -1.3857226812
N    0.8510644009   2.4134377175  -3.4681997527
N    1.9875988940   1.0611672048  -1.9034220917
C   -0.9852907160  -1.3387829569   2.8819656770
C   -2.0497711860  -2.2228528100   2.7262136644
C   -2.5157789098  -2.6874283933   1.3811456326
C   -2.5830465461  -2.7602432921   3.8845996565
C   -2.0816147699  -2.3698826615   5.1196036237
C   -1.0388740047  -1.4666678159   5.1446879895
C   -3.6010263663  -0.4967418077   1.0805310053
C   -3.6711195542  -2.1746647415  -0.6878845509
C   -0.1763099961   1.7210857574  -0.0826834511
C    0.9935816826   1.8429920557  -2.2861191284
C    1.8144253883   2.1746090901  -4.3469138901
C    2.9490895986   0.8383399755  -2.7931911775
C    2.9202137157   1.3810747895  -4.0655915158
C    0.6155645113   3.5231723492  -5.8834340183
C    4.0252941320  -0.4629890331  -1.1334492693
H   -3.3999674154  -3.4670825404   3.8251100521
H    1.5212378618   0.5482590945  -0.2033467216
H   -0.6152130555  -1.1316710094   6.0819074153
H   -3.5162414702  -0.3779406674   2.1560845247
H   -2.9810790017   0.2563492301   0.5951895446
H   -4.6391110258  -0.3012266867   0.8157397117
H   -4.7585707556  -2.1461064136  -0.7593969605
H   -3.3318181788  -3.1667197315  -0.9644800901
H   -3.2644808577  -1.4571640118  -1.4017072114
H   -0.7352340271   2.7424356830  -1.7234203742
H    3.7011131368   1.1999489697  -4.7893893068
H    0.5482613761   4.4001494684  -5.2409990814
H   -0.3165483536   2.9621514145  -5.8278431881
H    0.7779162614   3.8440317115  -6.9084019065
H    4.9482071841  -1.0336210914  -1.0840536832
H    3.1876558641  -1.1322070925  -0.9354438072
H    4.0571833455   0.3250163676  -0.3809523657
H   -2.4898389265  -2.7629199658   6.0387277887
*