! 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    1.4822594938  -2.0952978304   0.4816866280
O    1.6641372741  -3.4188800403  -0.0746036825
O    1.1232808588  -1.9482350790   1.8808530761
O    2.6136362696   0.5876797953   3.0908732266
O    1.1645810807   1.1071402864   1.4654455582
O   -4.6075653143   1.8905640110  -2.5449312261
O    1.1040728725  -1.6489049821  -2.4152431555
N    0.2634377172  -1.3149689283  -0.3302495636
N   -0.8182019608  -0.4850147582  -2.2082148590
N   -1.9384726509   0.0827125652  -0.2581916570
N   -2.7369069274   0.7212807746  -2.3809142127
N   -3.9301153935   1.3409954648  -0.4383030511
N   -3.1177220039   0.6984289197   1.5994941049
C    2.9449229917  -1.1463839307   0.1733391558
C    3.1959121072   0.0108958267   0.9102701052
C    3.8652342645  -1.6279903123  -0.7441814451
C    4.3934241096   0.6816890186   0.7106011312
C    5.0486422478  -0.9343402760  -0.9464105149
C    5.3112152267   0.2154580484  -0.2204787828
C    2.1958233559   0.6124401488   1.8438428455
C    0.2467442765  -1.1875288161  -1.6912603014
C   -1.8726748311   0.1290043151  -1.5770371070
C   -2.9936985842   0.7077861982   0.2799542531
C   -3.7437508653   1.3102634374  -1.7376269193
C   -5.7194876860   2.6223986352  -2.0042151576
C    1.7534336567   1.1628527073   4.0817532707
C   -5.3293033545   4.0219227288  -1.5931438306
C   -2.1758137570   0.0631992020   2.4906950856
H    3.6757323713  -2.5371357417  -1.2949898989
H   -0.4689673080  -0.8185464149   0.2056198365
H    4.6091712988   1.5802094704   1.2728423851
H    5.7661692471  -1.3024124262  -1.6659255090
H    6.2362674526   0.7540852984  -0.3719285146
H   -6.4412865200   2.6513317296  -2.8183822676
H   -6.1670733139   2.0724334023  -1.1773486783
H   -3.9126198521   1.1774595944   1.9894432253
H    0.7975643102   0.6406324996   4.1208829939
H    2.2690485635   1.0393477475   5.0286014035
H    1.5847134404   2.2221612745   3.8940324513
H   -4.8992551100   4.5759405709  -2.4275632303
H   -6.2218945409   4.5554810591  -1.2655520748
H   -4.6185120527   4.0264045514  -0.7681586803
H   -2.1250886730  -1.0132981292   2.3290969425
H   -2.5087113734   0.2350859468   3.5093830471
H   -1.1772180906   0.4834328130   2.3836826339
H   -0.8146961431  -0.4068492963  -3.2167755544
*