! 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   -2.0116185108   2.3713562962  -0.3955288922
O   -1.9743420345  -1.2169610139   0.3661925435
O   -3.1365435031   2.9092116456   0.3239656853
O   -1.2922062394   3.1545083630  -1.3716031962
O   -2.1476471854   1.3344535605   2.4743721682
O    3.5934284469  -2.1670151504   2.6085364687
O    2.8478226912   0.4138710438  -1.1770613791
N   -2.5356860979   0.9896732963  -1.1386466049
N   -0.8299418506   1.9190468793   0.6955536360
N   -0.0141528258   0.6137876018   2.4330498241
N    1.8114465973  -0.7381724691   2.5462934347
N    1.4352548257   0.5673117838   0.6165838029
C   -0.0874992605  -2.5556164162  -0.0524579328
C   -0.6704921318  -3.9417116554   0.1780238316
C   -0.1168858145  -3.1735671094   1.3148336424
C   -1.0621010802  -1.4986009539  -0.3974297254
C   -0.9364384433  -0.8250553650  -1.7196511084
C   -1.6585925245   0.3396021339  -2.0469477941
C   -0.1168449231  -1.3863730212  -2.7028665962
C   -1.5456179176   0.8947995362  -3.3147602521
C    0.0040015493  -0.8193678161  -3.9587146651
C   -0.7139165271   0.3261529802  -4.2647381979
C   -1.0880824930   1.2852778244   1.8908725780
C    1.1267997372   0.1302276465   1.8268530841
C    2.8767891899  -1.2647536112   1.9600235609
C    2.5086846469   0.0313502099   0.0420990491
C    3.2857716207  -0.9224535933   0.6756626704
C    3.1731049831  -2.5851638224   3.9059658844
C    2.0861431214   1.4294741494  -1.8265701832
H    0.8728174216  -2.5305804203  -0.5481798824
H   -1.7452566194  -4.0401406655   0.0981672793
H   -0.1063291097  -4.7717107328  -0.2243098023
H    0.8407471784  -3.4809650402   1.7125286908
H   -0.8018180709  -2.7637071779   2.0440025694
H    0.4284633882  -2.2964438322  -2.4986302770
H   -2.1332853918   1.7662206751  -3.5661622416
H   -2.9753904034   0.3576596923  -0.4713282245
H    0.6458607058  -1.2792521283  -4.6970093331
H   -0.6415371077   0.7725155472  -5.2471101198
H   -0.2039402304   0.2183659712   3.3451542763
H    4.1522086136  -1.3651032991   0.2072968851
H    3.2037820119  -1.7660378882   4.6235867895
H    3.8803062215  -3.3522630985   4.2084198670
H    2.1701650837  -3.0108689730   3.8880403039
H    1.0500935279   1.1269729153  -1.9758562999
H    2.5510501049   1.5698269536  -2.7979906632
H    2.1206452057   2.3701424848  -1.2760055292
H    0.0947162993   1.7161394605   0.2852185750
*