! 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   -1.7086226059  -1.7488320513  -0.1272153666
S   -3.5671720405   2.0872082092   0.2047435717
O   -2.3202448081  -2.7950424640   0.6646957135
O   -1.5330260361  -1.9469828082  -1.5503664827
O   -1.3309712541   2.7454626820  -1.3553353634
O   -0.8410317340  -0.9537449516   2.5687574034
O   -0.2864947985   0.7647794700  -1.4151342350
O    3.3917050033  -0.8928945401  -2.0869406220
N   -0.1821488858  -1.4489967775   0.4533936301
N    1.2818970638  -0.4694786672   1.9737606936
N    3.3719784147   0.3810666262   1.6585896191
N    2.2927665983  -0.7438459329  -0.0998506735
N    4.4328573492   0.1667908241  -0.4313831697
C   -2.6324600635  -0.2751144895   0.1839699695
C   -2.3558436540   0.9860606142  -0.2912148931
C   -3.8210324481  -0.3401267812   0.9442762464
C   -4.4289453735   0.8768081258   1.0277674317
C    0.0213437032  -0.9647375631   1.7176851949
C   -1.2106294567   1.4605232530  -1.0798249128
C    2.3499102469  -0.2755037677   1.1377579865
C    4.3949657301   0.5759063561   0.8294776283
C    3.3563142872  -0.4859760419  -0.8410917854
C    5.5842671828   1.2831087338   1.3671166145
C   -0.2636086396   3.3687205059  -2.0790240121
C    2.2650046847  -1.5898157764  -2.6247207071
H   -4.2119712070  -1.2333412229   1.4048381750
H    0.5690932674  -1.3079974864  -0.2346752908
H   -5.3471262151   1.1118857737   1.5437104435
H    6.1715332395   1.7336303298   0.5715878480
H    5.2961871402   2.0444748633   2.0884182793
H    6.2213477457   0.5648726614   1.8883166466
H    0.6633552864   3.3397497870  -1.5074702755
H   -0.1131730704   2.8948558543  -3.0478008370
H   -0.5681068073   4.4003958260  -2.2233844761
H    2.0775573281  -2.5193854592  -2.0883282159
H    2.5287036645  -1.8198494604  -3.6524901045
H    1.3726529384  -0.9656666194  -2.6168213812
H    1.3995855599  -0.1088675056   2.9123260690
*