! 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   -1.6755443093   2.0585897938   0.9702795948
O   -1.1389395270   2.0455469954   2.3126465830
O   -2.3529839341   3.2387654772   0.4853134174
O   -1.6199270171   1.6303142458  -1.9215270891
O    3.4744332017   0.3078147399   1.4962333062
O    4.0366399130  -2.0290535791  -2.4713450021
N   -4.0471098842   0.7281055009   0.4915377329
N   -0.3940053242   1.6894944608  -0.0109933966
N   -4.5527244546  -0.4755822975   0.2882477937
N   -0.6325894976  -2.3038244089   0.1431977511
N   -0.1695338699  -0.9486597574   1.8137672491
N    0.5299513281  -2.5485798926   0.6854693005
N    0.4611501604   0.7567577252  -1.9637702214
N    0.8277412751  -1.7586415315   1.6729656670
N    1.9760001454   0.5713354142  -0.2122893164
N    2.2524082769  -0.6199647551  -2.2312874266
C   -2.7209292034   0.6658446410   0.7297605487
C   -2.3540579523  -0.6690767833   0.6823539740
C   -3.5521083890  -1.3276880324   0.3913708132
C   -1.0584925299  -1.2885802376   0.8694673005
C   -4.9250445264   1.8821944419   0.4120277984
C   -0.5851024386   1.3834362593  -1.3398963220
C    1.6159912911   0.2146441132  -1.4322648667
C    1.4100760860  -3.6047334933   0.2344189089
C    3.0746009890   0.0008300780   0.2768695745
C    3.3525869621  -1.1718424977  -1.7350182196
C    3.8249132996  -0.9023596718  -0.4559998432
C    2.7259817299   1.2521471719   2.2597026751
C    3.5702305303  -2.3475037736  -3.7820746181
H   -3.7137922173  -2.3869239639   0.2732245070
H    0.5034081023   1.4187337566   0.4182488444
H   -4.8292255734   2.5055296841   1.2952620448
H   -5.9392610587   1.5034114019   0.3603855531
H   -4.7165332170   2.4659921338  -0.4797557893
H    0.9485733790  -4.5700223941   0.4215611399
H    2.3397548565  -3.5326677866   0.7862107109
H    1.5976579088  -3.4985971918  -0.8293882120
H    4.7158397099  -1.3668609660  -0.0600311164
H    2.6909876030   2.2263030722   1.7721072704
H    3.2539216066   1.3488661643   3.2039267093
H    1.7134186230   0.9011652948   2.4584582726
H    4.2816798760  -3.0667283709  -4.1772364472
H    3.5514089090  -1.4700614562  -4.4270399141
H    2.5795244568  -2.8002532415  -3.7576284248
H    0.2709483008   0.5009120528  -2.9242410684
*