! 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    1.8989080482  -0.9521451822  -1.5024128505
O    2.2987096196  -2.2565800509  -1.9768654583
O    1.9866922071   0.1788198684  -2.3964322575
O    1.9479905756   2.5145562771   1.6752725568
O    0.9622266447   1.7888850291  -0.2015627867
O    0.6750353616  -2.6864305168   0.4811233925
O   -2.8320417332   1.8458239708  -2.0986209114
O   -5.5492195193  -0.0601359620   1.1434466570
N    3.7463621750  -1.3859785840   0.5037172406
N    0.3245217180  -1.0015887243  -0.9968932173
N    4.2573425270  -0.8567926456   1.6069561043
N   -1.3539555489  -1.7016493519   0.4518569227
N   -2.0657620437   0.0891289047  -0.8484009225
N   -3.4475854286  -0.8907409307   0.7958542062
C    2.7901361840  -0.5979398448  -0.0199039500
C    2.6810135771   0.5153267083   0.8033572228
C    3.6293997438   0.2826245926   1.8044216842
C    4.2420632752  -2.6814229730   0.0705199263
C    1.7698373008   1.6549421722   0.6851464099
C   -0.0682358855  -1.8524101412   0.0051750538
C    1.0922652887   3.6713005697   1.7325761785
C   -2.3274540136  -0.7858328067   0.1061642807
C   -0.2651177888   3.3456786178   2.3106218408
C   -3.0330289661   0.9523856988  -1.1463244562
C   -4.4001531629  -0.0202603582   0.4908340049
C   -4.2535946248   0.9493657432  -0.4935515998
C   -1.5769017459   1.8670025481  -2.7780051977
C   -5.7335211429  -1.0367159287   2.1662774625
H    3.8737480091   0.8990527001   2.6538704430
H   -0.3138473529  -0.2374002706  -1.2593820924
H    3.4437322147  -3.4164324855   0.0648673026
H    4.9957283850  -2.9804798419   0.7896838417
H    4.6983897204  -2.6173362598  -0.9121231106
H    1.0083948352   4.1230231779   0.7436679854
H    1.6259268647   4.3691091496   2.3743920729
H   -0.8330999697   4.2704869582   2.4149667218
H   -0.8389178920   2.6758717002   1.6716887801
H   -0.1795699908   2.8963994502   3.2997387685
H   -5.0378329263   1.6518231018  -0.7344725336
H   -0.7586558965   2.0992259853  -2.0976801062
H   -1.3791184987   0.9257437876  -3.2914880032
H   -1.6578025865   2.6594309393  -3.5166519248
H   -6.7360043303  -0.8705681623   2.5504039223
H   -5.6642495893  -2.0507101665   1.7738354375
H   -5.0150585665  -0.9121349755   2.9754968824
H   -1.6123322407  -2.3418092433   1.1913338490
*