! 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   -1.7312618530  -0.3515029408  -1.9609267815
S   -3.7349564733   1.3011787724   1.4340328547
O   -2.3955750763  -1.4842758312  -2.5702510685
O   -1.3728345539   0.7829296188  -2.7848039662
O   -1.3151127933   2.7023400597   1.5517908710
O   -1.2737275332  -2.3823993185   0.1023109576
O   -0.2606468588   1.8505920040  -0.2334447455
O    5.1811058717  -1.1227516839   1.7572706682
N   -0.3071314179  -0.8566694512  -1.2724984429
N    0.9080801078  -1.9017697180   0.4129845059
N    2.2386003197  -0.3972864625  -0.7612831749
N    3.0385861448  -1.5534582126   1.1230312367
N    4.4347648406  -0.0383099674  -0.0284813133
C   -2.7427306336   0.1563605764  -0.6043677053
C   -2.4404228605   1.1183052111   0.3303841188
C   -4.0180207000  -0.4229831030  -0.4231986406
C   -4.6650436740   0.1169923067   0.6474607314
C   -0.2954946300  -1.7545972755  -0.2417563932
C   -1.2179288022   1.9166691658   0.4947076790
C    2.0995624045  -1.2504710184   0.2377441044
C    3.4339592607   0.1908252797  -0.8550914999
C    4.1768228205  -0.9155918657   0.9395708891
C    3.6310835784   1.1381474408  -1.9803865366
C   -0.1900354951   3.5276199301   1.8691448635
C    5.0127902773  -2.0309083700   2.8474541087
H   -4.4390043189  -1.1967331586  -1.0451891334
H    0.5457159617  -0.2996787892  -1.4333566643
H   -5.6491749771  -0.1376644427   1.0100763961
H    3.6702337160   0.5821904371  -2.9191666930
H    2.7925461445   1.8294469486  -2.0529966123
H    4.5551268929   1.6982941517  -1.8726138061
H    0.6888335526   2.9233052854   2.0898127756
H    0.0331805828   4.2192737844   1.0582622109
H   -0.4749577733   4.0875798122   2.7540210477
H    4.2229900190  -1.7014343575   3.5207718368
H    5.9609704121  -2.0295548450   3.3764667329
H    4.7964586165  -3.0388688577   2.4967982533
H    0.8808261419  -2.5580870921   1.1831767806
*