! 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    1.4218697184   0.0451518248   1.8318661343
S    3.6289727796  -1.5980518408  -1.3845539733
O    1.8273633405   1.3807581026   2.2142589962
O    1.5652954971  -1.0426894614   2.7710496077
O   -5.0956013340  -1.1980132144  -1.0570492521
O    2.6413115865   2.7152450945  -1.5547530809
O   -0.4779572236  -1.9404806511   0.7275022986
O   -2.3367824786   1.8204690086   0.9601256446
O    0.7937995801   2.2254651026  -0.4007356735
N   -0.1986693908   0.1997061319   1.4450275482
N   -2.1715579394  -0.4565723250   0.4474846353
N   -3.9878364678   0.5681046881  -0.0913521668
N   -2.9673105203  -1.4015065752  -0.1566069718
C    2.2197142848  -0.3834013624   0.3278043284
C    2.8016839619  -1.6065846015   0.1193830395
C    2.4546905051   0.5596150137  -0.7296623186
C    3.2145250952   0.0191250803  -1.7187653386
C   -0.9001770166  -0.8230066143   0.8728716181
C    2.8572068961  -2.8470124801   0.9433696700
C   -2.7774127685   0.7857279036   0.4999561805
C   -4.0285708445  -0.7463362001  -0.4575964203
C    1.8653224930   1.9111816845  -0.8522302097
C   -5.0177808150   1.5612514552  -0.2986090938
C   -5.0830972472  -2.5792641040  -1.4327335817
C    2.1414470664   4.0251489380  -1.8329579482
H   -0.5722586756   1.1497622959   1.4219737493
H    3.5266155572   0.4832811972  -2.6418015587
H    3.4594835947  -2.6982626460   1.8384650143
H    1.8636372439  -3.1638765011   1.2490622905
H    3.3070066501  -3.6613997036   0.3775464613
H   -5.9436472661   1.2574133246   0.1842099981
H   -5.1920537801   1.7181201693  -1.3607937240
H   -4.6872280135   2.4969624763   0.1424933117
H   -6.0348377617  -2.7623077136  -1.9217941178
H   -4.9919433821  -3.2215950653  -0.5570094865
H   -4.2691272958  -2.7880534219  -2.1268722293
H    1.9489835801   4.5809685796  -0.9156947743
H    1.2311281082   3.9841580017  -2.4309339563
H    2.9213924759   4.5260317860  -2.3989394398
*