! 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   -1.9649505591  -0.0168738445  -1.9225256383
O   -0.9620457267   1.2998870654   0.4661792535
O   -2.7957989645  -0.8695106147  -2.7465735976
O   -1.3141439813   1.1306675265  -2.5223689158
O    0.7356812960   3.9535382687   0.5175720472
O   -1.9864231514  -2.5185483037  -0.3350234778
O    4.3687871050  -2.5961140652   2.0128279863
O    3.3230228680   0.6640510425  -0.8925453789
N   -0.7016195329  -0.9135329083  -1.3022435580
N    0.2039094573  -2.4428615731   0.1990899591
N    1.7768382682  -0.8384117599  -0.3855111984
N    2.2750676678  -2.5693574766   1.1277576832
N    3.9168124282  -0.9664563774   0.5811650950
C   -2.9063001044   0.4786722314  -0.5165176823
C   -2.2867824086   1.1625433998   0.5410986278
C   -4.2705954461   0.2284054013  -0.5136354254
C   -3.0833955032   1.6063696822   1.5942404239
C   -0.2293613865   1.9198242973   1.5179603812
C   -5.0496662128   0.6734600500   0.5399385303
C   -4.4482640269   1.3621078976   1.5823179848
C   -0.1961349084   3.4353295649   1.4291932790
C   -0.9109154160  -1.9850221926  -0.4820779665
C    1.4606620010  -1.9185746174   0.3045102381
C    0.4617412686   3.6948215339  -0.8408144937
C    3.4812455216  -2.0452124349   1.2238306854
C    3.0243418767  -0.4078788244  -0.2056668793
C    4.0006685860  -3.7506231442   2.7678404557
C    4.6361096850   1.2123102501  -0.7755741674
H   -4.7264138937  -0.3122786358  -1.3311417684
H   -2.6592235954   2.1440745722   2.4303450171
H    0.2227287935  -0.4629199793  -1.2745817642
H    0.7825245639   1.5209983733   1.4374870074
H   -0.6156835414   1.6073914058   2.4918816512
H   -6.1135800694   0.4834391386   0.5448720030
H   -5.0470889250   1.7178005356   2.4103144157
H   -1.2036714215   3.8283334047   1.2294361480
H    0.1005065915   3.8100015375   2.4118220728
H    0.0322612422  -3.2617652405   0.7685337799
H    1.0792802961   4.3728413299  -1.4309779984
H    0.7110107402   2.6719656358  -1.1365238684
H   -0.5870465954   3.8817599801  -1.0963027279
H    4.8822561519  -4.0134355564   3.3457361002
H    3.7320011893  -4.5840630122   2.1194745926
H    3.1746804757  -3.5372533424   3.4455809213
H    4.8460964956   1.5305065840   0.2450473365
H    4.6497549088   2.0768421609  -1.4332326556
H    5.3957587448   0.5007194959  -1.0974664002
*