! 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   -1.6679416376   1.7182414602   0.2075062811
O   -3.9545670388  -1.4655505739   0.0876287404
O   -2.4593092060   1.9934399049   1.3836799531
O   -1.3390230965   2.7940255546  -0.7021796244
O   -0.9657108990  -0.7054727041   1.7487532361
O    5.7889366631  -0.1181187900   2.2406080747
O    3.5675593392   3.2109181160  -0.1092734825
N   -2.4516407859   0.5096261073  -0.5609422771
N   -0.1828674696   1.1047887555   0.6206034535
N    1.2617688050  -0.3325050839   1.7284279992
N    3.5198724020  -0.2350941049   1.9837050663
N    2.4006810996   1.4570580099   0.7789988885
C   -4.2242781630  -3.3903202578  -1.2076015796
C   -5.6266381072  -3.6215613572  -0.6970345044
C   -4.5039586859  -4.3288107621  -0.0489110620
C   -3.5751729330  -2.1026314146  -0.8931581887
C   -2.4760735483  -1.5947228373  -1.7508611922
C   -1.9217238397  -0.3053457828  -1.5622449820
C   -1.9406176378  -2.3979449822  -2.7625411033
C   -0.8931300518   0.1317745423  -2.3931301256
C   -0.9032789176  -1.9697367812  -3.5665633904
C   -0.3862285649  -0.6974822857  -3.3776392436
C   -0.0319320789  -0.0171261886   1.3924615789
C    2.4427346558   0.3355163828   1.4781304592
C    4.6665525160   0.3946809629   1.7665498539
C    3.5575323104   2.0800359845   0.5753259277
C    4.7566425219   1.5866483167   1.0570818863
C    5.7414375840  -1.3458230910   2.9646791107
C    2.3374496988   3.7236943211  -0.6167308735
H   -3.9883507166  -3.8666406618  -2.1459681274
H   -6.1019241848  -2.8099893029  -0.1624164658
H   -6.2789734067  -4.1794173436  -1.3550286979
H   -4.3623366126  -5.3821301090  -0.2485319706
H   -4.1882433996  -4.0043098177   0.9340241547
H   -2.3286102310  -3.3915254299  -2.9266625242
H   -0.4854020292   1.1269230007  -2.2993936361
H   -3.1315670801   0.0114712954   0.0308996146
H   -0.5089324749  -2.6189898779  -4.3351493414
H    0.4161904737  -0.3351147515  -4.0057802876
H    1.3537159625  -1.1768524909   2.2777650129
H    5.6968675840   2.0914960867   0.8912172588
H    6.7692272724  -1.5595313451   3.2441281396
H    5.3604608680  -2.1611241141   2.3505746024
H    5.1362467159  -1.2596052526   3.8665162851
H    1.6291984297   3.9402263772   0.1834845126
H    1.8878490082   3.0445144656  -1.3416466056
H    2.5909544374   4.6528557554  -1.1188975962
H    0.6670961798   1.6415602340   0.3910185804
*