! 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 "1-OCTANOL"
end
*xyz 0 1
S    1.1794163702   0.4507348046  -0.6132186062
O    1.6503581387  -1.0594391239  -0.2869781774
O    4.0361955852  -0.3070829499  -1.1347802607
O    1.8328244373   1.3308324385   0.3185486538
O    1.2467968296   0.6645092117  -2.0327859187
O   -1.8094919914   2.8730630425   3.2070287846
O   -6.0829674315   1.2275837864   2.4506790585
O   -1.1598592441  -1.0974511861  -1.6094354437
N   -0.3759469258   0.3958577593  -0.0820561128
N   -2.6134138680  -0.1980239472  -0.1336578624
N   -2.1779909417   1.3483967001   1.5469921022
N   -4.3467353439   0.5115058019   1.1552002328
C    2.2827385506  -1.8098515555  -1.2690959373
C    3.5625310822  -1.4309786406  -1.6851843491
C    1.6546076030  -2.9313887117  -1.7642955708
C    4.2070374357  -2.2243162777  -2.6282783971
C    2.3131199267  -3.7235326214  -2.6963150618
C    3.5793881182  -3.3606777036  -3.1245555501
C    5.2727138899   0.2454651817  -1.5771828558
C   -1.3608063096  -0.3518063342  -0.6785547943
C   -3.0543400501   0.5939097766   0.9053777247
C    6.4695408037  -0.3952857143  -0.9104245097
C   -2.6446582512   2.1006272768   2.5394955913
C   -4.7991523465   1.2639572692   2.1484145769
C   -3.9814434042   2.1014272439   2.8991038657
C   -0.4317282445   2.8831131981   2.8414719842
C   -6.9459948471   0.3836794010   1.6931296667
H    0.6620595096  -3.1862188130  -1.4186624567
H    5.1960447254  -1.9731408172  -2.9858793529
H    1.8323733530  -4.6098147087  -3.0866194773
H    4.0985637530  -3.9670791383  -3.8549380107
H    5.2168262737   1.2996454153  -1.3069797914
H    5.3450759421   0.1984942154  -2.6674325908
H   -0.6467606487   0.9860554603   0.7211799508
H   -3.3305836028  -0.7565951567  -0.5778375944
H    7.3743882548   0.1235104864  -1.2296871930
H    6.4042907019  -0.3127457681   0.1749425028
H    6.5880981556  -1.4487180864  -1.1656100711
H   -4.3617111659   2.7110646762   3.7057331063
H   -0.2879397598   3.2340199179   1.8188461405
H    0.0472435571   3.5828056840   3.5211559501
H    0.0267398877   1.9017515544   2.9686598445
H   -6.9629092812   0.6644402716   0.6399657397
H   -6.6639862033  -0.6656232257   1.7806825326
H   -7.9373686088   0.5238197417   2.1160200795
*