! 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   -0.9489234364   2.1435053438  -0.7502324687
O   -2.7860096305  -0.8421965655   0.7263690893
O   -0.9766607737   3.2032036720   0.2326813220
O   -0.5957701313   2.4141151146  -2.1232347772
O   -0.0475185550  -0.5301594219  -1.6840529702
O    2.8061863401   2.1283087644   3.2412836361
O    5.3309323716  -1.6506589495   2.2975264545
N   -2.4224123319   1.4251124678  -0.7261272940
N    0.1448094899   1.0687819551  -0.0864743443
N    1.5935712839  -0.7464110105  -0.1522447719
N    2.1730171005   0.7160314853   1.5578061069
N    3.4543048910  -1.2055652165   1.0694731113
C   -2.2896062026  -2.8528409609  -0.3845736166
C   -2.7417406497  -3.7676397846   0.7357207435
C   -1.3349653657  -3.3209577800   0.6895695059
C   -2.7234482475  -1.4444362569  -0.3363390326
C   -3.0796143742  -0.7700777325  -1.6114256289
C   -2.9002640216   0.6116324992  -1.7820000636
C   -3.6082917536  -1.5104504650  -2.6664215923
C   -3.2322913968   1.2116657554  -2.9873063049
C   -3.9406551505  -0.9095511809  -3.8689822872
C   -3.7405561385   0.4524463640  -4.0302296760
C    0.5219394897  -0.0894902419  -0.7068787313
C    2.4396616092  -0.3836504568   0.8749846649
C    3.0201207359   1.0331125868   2.5324106594
C    4.2874113347  -0.8777960551   2.0473859360
C    4.1254542834   0.2567785876   2.8337605970
C    1.6749935060   2.9413316925   2.9351763126
C    5.5340992543  -2.8198903585   1.5067543370
H   -2.1684676411  -3.3022080912  -1.3595011135
H   -3.3953564793  -3.3388173164   1.4841068617
H   -2.9769583807  -4.7848726085   0.4539401082
H   -0.5770180275  -4.0245154618   0.3737753738
H   -1.0010573846  -2.5806123324   1.4054069624
H   -3.7788120021  -2.5716923163  -2.5463664326
H   -3.1156060440   2.2790476929  -3.1078334357
H   -2.6603425585   1.0744528107   0.2006217034
H   -4.3563351872  -1.5019705698  -4.6721045827
H   -3.9976843790   0.9348710886  -4.9633860279
H    1.8467400641  -1.5993205158  -0.6333391056
H    4.8139553523   0.5153249295   3.6244746081
H    1.7043010498   3.7630424784   3.6449816958
H    0.7400553291   2.3963209591   3.0646505240
H    1.7329813443   3.3473330108   1.9250819385
H    4.7109758442  -3.5255622469   1.6126257792
H    6.4449347747  -3.2742654616   1.8862032952
H    5.6678860170  -2.5764203777   0.4534757073
H    0.6939079035   1.3758878918   0.7277676364
*