! 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    1.8768368602   0.7865461214   1.8798103674
O    1.9885861057   2.1706527281   1.4825394360
O    2.2271361894   0.3567911490   3.2114621797
O   -0.1148220611  -1.1784677996  -1.2327488940
O    0.4117220814  -1.7357720391   2.2404979303
O   -5.4194352614  -0.4791679004  -0.9364212620
O   -2.4606352505   3.0784246936  -0.5524473423
N    2.7747695357  -0.1137910941   0.8449799059
N    1.5003529254  -2.7124886460  -0.8193519370
N    0.2729358228   0.4377965509   1.6043321267
N   -1.5581076846  -0.9799680905   1.4363707914
N   -3.4798265250  -0.7396270640   0.2452249293
N   -1.9906581191   1.0786533688   0.4497666421
C    2.8473791389   0.2246528859  -0.5340058831
C    2.0984402951  -0.4505716403  -1.4965891563
C    1.0701594608  -1.4875777829  -1.1520709783
C    3.7137714965   1.2427609112  -0.9142736220
C    2.2244131097  -0.0868892347  -2.8334623174
C    3.8311265569   1.5975787040  -2.2474552250
C    3.0880437970   0.9286431310  -3.2098703246
C    0.5641292589  -3.7411693918  -0.4136827665
C    2.8923596314  -3.0992496949  -0.7310979224
C   -0.2401113967  -0.8178206800   1.7824990110
C   -2.3672076420  -0.1695087526   0.6690091172
C   -4.2860990908   0.0252857940  -0.4770381467
C   -2.8024246645   1.8280292882  -0.2878855228
C   -3.9997565552   1.3488836732  -0.7897104301
C   -5.7366618255  -1.8404684207  -0.6542329388
C   -1.2085489449   3.5662579731  -0.0751508053
H    2.8600871336  -1.0879279886   1.1151192821
H    4.3061188197   1.7462744203  -0.1629817594
H    1.6459711169  -0.6074856779  -3.5857414046
H    4.5096789159   2.3891855120  -2.5342692077
H    3.1809981642   1.1956298465  -4.2537376697
H   -0.3218975335   1.1298973787   1.1269731079
H   -0.4576430937  -3.3846009822  -0.4837991887
H    0.7588533693  -4.0466163223   0.6144272656
H    0.6714249024  -4.6164044517  -1.0555841730
H    3.5500749541  -2.3581293022  -1.1751433820
H    3.1936536506  -3.2650929504   0.3059470360
H    3.0459696474  -4.0346024835  -1.2696433700
H   -4.6622351998   1.9592787405  -1.3853019119
H   -4.9961222598  -2.5215773395  -1.0720617535
H   -6.6961828448  -2.0211994724  -1.1304299734
H   -5.8290271471  -2.0203170579   0.4161933465
H   -1.1468943434   3.5297308851   1.0124179508
H   -1.1551154598   4.6027245910  -0.3956618477
H   -0.3724491617   3.0209795490  -0.5145749667
H   -1.8904037809  -1.9293375912   1.5418786055
*