! 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   -2.1242781440   0.2682193616   1.7714042028
O    4.4608755799  -0.5085044048  -1.0318763198
O   -2.7738973255   1.5612567685   1.6667596184
O   -2.2133600600  -0.4822244546   3.0050779837
O    1.3133342755   2.3840062118   0.5410082582
O    0.1170610372  -1.5757131925   1.2556506007
O   -3.4691166145   1.7808027798  -1.8256261916
O   -1.3578804098   1.5163126042  -1.1397796917
N    3.1105143136   1.2110852183  -0.3497164371
N    1.5239794420   0.0526632327   0.5315075601
N   -0.5150549227   0.5962804097   1.4629212179
N    2.4480473013  -0.8641396258   0.0824449778
C   -2.6865524566  -0.7678353815   0.4461627539
C    3.3657957957  -0.1296474780  -0.4363402111
C   -2.9199311368  -0.2506944711  -0.8314305159
C    1.9077212949   1.3567617646   0.2713479931
C    0.3475717215  -0.4027936890   1.1043292736
C    4.7278715700  -1.9253319080  -1.1364249306
C   -3.0132248292  -2.0774489262   0.7581933448
C    5.2494582173  -2.5194749182   0.1532109563
C    3.9446947839   2.2850361868  -0.8451387166
C   -3.4885264384  -1.0798377814  -1.7881406674
C   -3.5642004190  -2.8964635561  -0.2161750094
C   -3.8016820952  -2.3980202432  -1.4848615093
C   -2.4882657963   1.1136281930  -1.2569176981
C    6.4920224584  -1.8258477566   0.6885359378
C   -3.1524037060   3.0656604513  -2.3780444972
H   -0.2960335515   1.5606974929   1.2036006519
H    5.4777596524  -1.9900758483  -1.9226134469
H    3.8278096398  -2.4372785202  -1.4807939023
H   -2.8502531805  -2.4674683973   1.7518907337
H    4.4649460845  -2.5366303410   0.9114668279
H    5.4764455985  -3.5644814325  -0.0723871480
H    3.4791459760   3.2309018579  -0.5868166239
H    4.9283276367   2.2457562471  -0.3846572204
H    4.0421912095   2.2266767836  -1.9261436141
H   -3.6738718798  -0.7053125108  -2.7856677162
H   -3.8112679084  -3.9201405060   0.0271153098
H   -4.2347380283  -3.0309263575  -2.2469106358
H    7.2916035483  -1.8107286495  -0.0540440532
H    6.2913800021  -0.7952438597   0.9831961176
H    6.8707951383  -2.3445474167   1.5689867541
H   -4.0781492823   3.4405780893  -2.8019087352
H   -2.4014692954   2.9807348433  -3.1618885738
H   -2.8029362152   3.7498892737  -1.6066138259
*