! 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    1.4299125247   0.0230169002   1.8606798025
S    3.6017364707  -1.6027795259  -1.3870379679
O    1.8427002021   1.3545764461   2.2534012720
O    1.5792256194  -1.0685404961   2.7962356739
O   -5.0742686810  -1.1735584420  -1.0652171089
O    2.5912883386   2.7016144327  -1.5518364109
O   -0.4740768155  -1.9541631520   0.7698224281
O   -2.2965446729   1.8240960379   0.9537226086
O    0.7754813633   2.2138604608  -0.3448084499
N   -0.1955626439   0.1832179752   1.4965530002
N   -2.1522210416  -0.4589346248   0.4575487558
N   -3.9510571268   0.5828975959  -0.1057340208
N   -2.9533657398  -1.4011294111  -0.1463195549
C    2.2122856157  -0.3972006095   0.3471330927
C    2.7961850530  -1.6178067415   0.1283538463
C    2.4301060675   0.5495707403  -0.7113475338
C    3.1792271910   0.0136394627  -1.7114014870
C   -0.8927298649  -0.8322282050   0.9049352476
C    2.8681076679  -2.8619839197   0.9451380316
C   -2.7459352441   0.7902945076   0.4946484110
C   -4.0046303552  -0.7345016518  -0.4617709081
C    1.8365231733   1.8986522382  -0.8247580636
C   -4.9724172404   1.5844279162  -0.3261742257
C   -5.0853791023  -2.5574132793  -1.4352863028
C    2.0776836737   4.0071736877  -1.8325408678
H   -0.5571125197   1.1371286278   1.4469993262
H    3.4757925396   0.4796723298  -2.6383151753
H    3.3219012651  -3.6683327072   0.3715377234
H    3.4753714021  -2.7126242020   1.8363399121
H    1.8794433759  -3.1906232968   1.2546606549
H   -5.8983629227   1.2978315330   0.1654471137
H   -5.1480857089   1.7236421969  -1.3897538016
H   -4.6307762691   2.5236984456   0.0969019944
H   -6.0391521588  -2.7251215521  -1.9244520866
H   -5.0074645373  -3.1958349269  -0.5562193935
H   -4.2747808434  -2.7807511575  -2.1278292665
H    2.8377697526   4.5014711856  -2.4295762095
H    1.9131449971   4.5737829029  -0.9167832147
H    1.1495878601   3.9530506136  -2.4007946855
*