! 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   -1.8991225833  -1.1808413860  -0.8036824198
O   -0.2634042606  -1.0223061442  -0.7616322753
O   -1.9936437052  -2.6003144001  -1.0427769818
O   -2.4673695115  -0.2588094992  -1.7527025930
N    1.7858724703   2.3944598771  -0.1143275935
N   -0.2502768243   1.2659388843  -0.5352631498
N   -2.4510329258  -0.8651572249   0.6873221162
N   -0.1531450750   3.5655421528  -0.4015128997
C    2.4860256456  -1.3136831129  -0.3363364716
C    2.4478968134  -1.9796035183   1.0416203227
C    1.7862293300   0.0132108105  -0.3542663527
C    3.1822125425  -3.3149429964   1.0949616369
C    2.4283998418   1.2334439649  -0.1185401630
C    0.4168788291   0.1427811216  -0.5418703214
C    2.5521038597  -4.4007152282   0.2341963121
C    0.4685082216   2.3742637679  -0.3383367481
C    3.9005708677   1.2790546548   0.1358738269
C   -1.5848190125   3.7587316612  -0.4445544529
C   -1.8467577329  -1.6216959307   1.7815733114
C   -2.8644155426   0.4836449703   1.0603965250
C   -2.1966002179   4.0345424388   0.9185182873
H    3.5273716641  -1.1844053114  -0.6404858467
H    2.0432649650  -1.9748031732  -1.0829211035
H    1.4067774517  -2.1259166731   1.3473392833
H    2.8870646661  -1.2990960870   1.7770059427
H    4.2249627145  -3.1678937335   0.7970920877
H    3.2101498140  -3.6551645764   2.1332065391
H    2.5942036875  -4.1626718140  -0.8294542560
H    3.0631018905  -5.3548740946   0.3688205870
H    1.5025545956  -4.5511227861   0.4956748845
H    4.4595406914   0.9527567867  -0.7430168028
H    4.1855287419   0.6194838080   0.9564713745
H    4.2170740614   2.2894097618   0.3823161223
H    0.4113939871   4.3610597145  -0.1495522880
H   -1.7941049079   4.5948959291  -1.1129664677
H   -2.0364456288   2.8788944676  -0.8971311374
H   -1.6442348126  -2.6494180086   1.4950939805
H   -2.5590989435  -1.6451233750   2.6032703340
H   -0.9259676854  -1.1550292717   2.1381660859
H   -3.2745065402   1.0206386536   0.2123017940
H   -3.6492274242   0.3868802707   1.8084216994
H   -2.0407877181   1.0526768082   1.4873935091
H   -1.9862656459   3.2296595345   1.6228474799
H   -3.2793004174   4.1350653291   0.8342848052
H   -1.8090761131   4.9607356878   1.3452371557
*