! 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   -0.2437618862   0.9881691894  -1.6384939620
S    5.7334037521   0.2866137304  -0.5213199281
O    0.6841029899   0.6461289903  -2.6945242411
O   -1.4135467213   1.7930987750  -1.9424834625
O   -1.9682399851   3.7956255946   0.5405676434
O    6.1583321257  -0.0799599060   0.8248025447
O    6.7327765258   0.4375786806  -1.5702556678
O   -2.1854569842   1.6211820636   1.0249022353
O    1.1285791781  -1.3826540339  -0.5482872836
O   -4.0178898671  -5.0856282443   1.8734032413
O   -5.1593845679  -1.1785027701  -0.3516456216
N    4.9117471422   1.6990146693  -0.4525055042
N   -0.8726443983  -0.3995484745  -0.9781545767
N   -0.7468226408  -2.4410631631   0.1210681987
N   -2.3741712916  -3.7643273332   0.9906564502
N   -2.9591129697  -1.7704292429  -0.1309746306
C    0.6539321892   1.7696715606  -0.3255928272
C    2.7770492053   2.3238757175   0.6493206994
C    4.2785208483   2.2165108707   0.7354183628
C    2.0374463121   1.6811527414  -0.3320515672
C   -0.0229135078   2.5218735944   0.6302403157
C    2.1063022712   3.0830416223   1.6011282827
C    0.7265063973   3.1912450518   1.5881477374
C   -1.5118109856   2.5766950905   0.7328568192
C    4.5595119516  -0.9310383219  -1.0499613818
C   -0.0832143771  -1.4002862623  -0.4791589095
C   -2.0931279930  -2.6565826470   0.3293728984
C   -3.3812344334   3.9949839270   0.6712999763
C   -3.6599533603  -3.9977451271   1.2122305913
C   -4.2453433380  -2.0234490971   0.0937201083
C   -4.6705314722  -3.1489009076   0.7777563916
C   -3.0073019433  -5.9745481597   2.3447779306
C   -4.7434410645  -0.0147217513  -1.0632295398
H    4.5334631488   1.5840330378   1.5867334855
H    4.6975574484   3.1974243954   0.9640787697
H    2.5401277180   1.1224062057  -1.1076065666
H    2.6673533549   3.6039923226   2.3670222608
H    0.2324519964   3.7907257762   2.3408809455
H    5.0979534364   2.3403618095  -1.2121618160
H   -1.8871667614  -0.4566368254  -0.8133827000
H    4.1495466613  -0.6476682194  -2.0165431504
H    3.7665745679  -1.0200267054  -0.3115143434
H    5.0772587252  -1.8853289991  -1.1393452027
H   -3.5503970540   5.0489988281   0.4759211106
H   -3.7240919529   3.7516079894   1.6760058317
H   -3.9301588662   3.4001634381  -0.0582046419
H   -5.7152716925  -3.3513364133   0.9619190790
H   -2.4233058390  -6.3926810595   1.5257579824
H   -3.5370786842  -6.7764712283   2.8510973209
H   -2.3387516966  -5.4853936705   3.0523253216
H   -5.6582677856   0.4951173467  -1.3516452909
H   -4.1531234331   0.6488858857  -0.4316803659
H   -4.1829282850  -0.2690379404  -1.9627561877
H   -0.1374191062  -3.1618912783   0.4843493945
*