! 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   -0.9266813977   2.0986212741  -0.7520827536
O   -2.8791999553  -0.8318365200   0.6861575932
O   -0.9596141813   3.1841863819   0.2010652828
O   -0.5198991721   2.3247191446  -2.1176372775
O   -0.0920085497  -0.6373074816  -1.5623904462
O    2.8669788859   2.2095583782   3.1924163705
O    5.3947602599  -1.5790387009   2.3037973717
N   -2.4164630031   1.4147469489  -0.7632520394
N    0.1164539801   1.0137308757  -0.0210756820
N    1.5546386453  -0.8128037022  -0.0315325095
N    2.1834173046   0.7235684589   1.5940489467
N    3.4656527206  -1.2047817325   1.1349587540
C   -2.4206702283  -2.8656047390  -0.3979272266
C   -2.9194999844  -3.7520956741   0.7244291193
C   -1.4990300076  -3.3493018616   0.6977043019
C   -2.8096779775  -1.4435709866  -0.3711700780
C   -3.1102721985  -0.7657221957  -1.6583468274
C   -2.8863783912   0.6095725004  -1.8286220148
C   -3.6299892153  -1.4947221777  -2.7258133657
C   -3.1664397948   1.2134475876  -3.0454803578
C   -3.9104407076  -0.8895911706  -3.9396085686
C   -3.6664662621   0.4652421758  -4.1000341292
C    0.4863891972  -0.1659496837  -0.6048925044
C    2.4355244005  -0.4008266701   0.9467848895
C    3.0646366530   1.0883915086   2.5204745283
C    4.3327309062  -0.8284218105   2.0642839848
C    4.1884298387   0.3350005783   2.8105583826
C    1.7223402231   3.0049112217   2.8900874457
C    5.5879216737  -2.7711184603   1.5461836971
H   -2.2964388557  -3.3277955689  -1.3663891010
H   -3.5723670203  -3.2941017601   1.4561031732
H   -3.1803594007  -4.7655475307   0.4516505116
H   -0.7577861163  -4.0798848693   0.4041287533
H   -1.1564137705  -2.6115659763   1.4117733147
H   -3.8334406693  -2.5504256864  -2.6081849950
H   -3.0147810558   2.2767912916  -3.1648715212
H   -2.6907905665   1.0763907394   0.1579532534
H   -4.3187601562  -1.4734346015  -4.7528307115
H   -3.8821619159   0.9504321417  -5.0421699711
H    1.7995684257  -1.6825503302  -0.4858897111
H    4.9048646066   0.6322561061   3.5620442665
H    0.7946482055   2.4614886424   3.0688811608
H    1.7473503542   3.3710054050   1.8634277671
H    1.7689425816   3.8541045476   3.5658015455
H    4.7800639178  -3.4847161205   1.7040209943
H    6.5182059140  -3.1998815594   1.9080907988
H    5.6817955244  -2.5619560145   0.4811136342
H    0.6756074314   1.3491260533   0.7746601201
*