! 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    1.6814875580  -1.0699372373   1.4765712290
O    1.6487620223   0.0045935541   2.4419706233
O    2.1016493314  -2.3868357534   1.8966174893
O    2.2454340590   2.8752838482  -0.9556842829
O    0.7466643703   1.7480508058   0.2644587923
O    0.6539733690  -2.7178877559  -0.7025771028
O   -3.1512060932   1.5113797675   1.9559108440
O   -5.6482301198  -0.3181267475  -1.5006992760
N    3.6648543367  -1.3116817759  -0.4319656126
N    0.1528626220  -1.1436623492   0.8531230369
N    4.2990579816  -0.6435569249  -1.3846251767
N   -1.4201633628  -1.8289139136  -0.7113795684
N   -2.2626738555  -0.1432688678   0.6494971888
N   -3.5316942678  -1.0861707256  -1.1032763579
C    2.6802413372  -0.5721659711   0.1114267231
C    2.6893312578   0.6581233067  -0.5313365820
C    3.7305908106   0.5418070873  -1.4568469541
C    4.0913879498  -2.6712006394  -0.1443274788
C    1.7866379794   1.7963919896  -0.3474189062
C   -0.1495441498  -1.9494730315  -0.2135434339
C    1.4426786575   4.0699242934  -0.8971280529
C   -2.4463543849  -0.9744369057  -0.3611272273
C    2.2025805879   5.1690451399  -1.5915502146
C   -3.2753031760   0.6651929026   0.9484840179
C   -4.5299413554  -0.2691965502  -0.7967957154
C   -4.4649106438   0.6519262213   0.2414550437
C   -1.9336162753   1.5325371938   2.6999160753
C   -5.7538970970  -1.2525506318  -2.5727286816
H    4.0734292983   1.2682862142  -2.1753084584
H   -0.5370744693  -0.4274594178   1.1253227985
H    4.8449485665  -2.9224641294  -0.8819729755
H    3.2606316313  -3.3621223853  -0.2358929040
H    4.5286407508  -2.7417483351   0.8468200603
H    1.2497977882   4.3283008308   0.1451171335
H    0.4840408770   3.8857478299  -1.3852682671
H    3.1529202321   5.3750395007  -1.0994303021
H    2.3932741163   4.9317494334  -2.6378370227
H    1.6077210252   6.0812946082  -1.5604064880
H   -5.2863040983   1.3100588154   0.4827784524
H   -1.0930824610   1.8455315653   2.0820770381
H   -2.0845617598   2.2656825053   3.4870223809
H   -1.7223094226   0.5651978281   3.1556362433
H   -5.6735105828  -2.2802829467  -2.2205327153
H   -6.7412938282  -1.0979003350  -2.9983996629
H   -5.0017272980  -1.0737450192  -3.3401156199
H   -1.6158665763  -2.4351002949  -1.4972785490
*