! 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   -2.0377537448   0.2014875639   1.6734978637
O    4.7040883243  -0.1558824536  -0.9622707492
O   -2.7596482473   1.4577299549   1.7010676697
O   -1.9091969868  -0.5873413443   2.8767875425
O    1.2259920254   2.5257304015   0.2627125999
O    0.2937015658  -1.5004816876   1.0061564213
O   -2.1061211042   1.6791868698  -1.1198620902
O   -4.3301759965   1.7876199121  -1.3258331152
N    3.1771917861   1.4774538454  -0.4434875702
N    1.6093014674   0.2191250244   0.3250053017
N   -0.5086532592   0.6219633405   1.1401911215
N    2.6308859097  -0.6315763718  -0.0247506562
C   -2.7201341072  -0.8291168405   0.4005394151
C    3.5348075821   0.1587493021  -0.4784651340
C   -3.3153666802  -0.2753944310  -0.7350998349
C    1.9169229708   1.5421501961   0.0721131977
C    0.4396480649  -0.3167895077   0.8485469181
C    5.0440630704  -1.5559186520  -1.0422653621
C   -2.7582867861  -2.1951275528   0.6355881780
C    5.5293224586  -2.1132274509   0.2794018565
C    3.9673204978   2.6029804908  -0.8899440197
C   -3.9565718695  -1.1237044764  -1.6271508209
C   -3.3760596027  -3.0292051639  -0.2831826290
C   -3.9753982239  -2.4937552250  -1.4104331129
C   -3.3244363220   1.1808767746  -1.0677484111
C    5.9297152289  -3.5729490505   0.1202797994
C   -1.9789246675   3.0782947191  -1.3884067546
H   -0.3364884733   1.6088818897   0.9417403240
H    5.8329047919  -1.5959238399  -1.7920916509
H    4.1865759073  -2.1153940444  -1.4232828212
H   -2.3205591114  -2.6149468471   1.5291853313
H    6.3835217755  -1.5279960980   0.6279421166
H    4.7474155963  -2.0296498296   1.0367274146
H    3.4158360716   3.5152463536  -0.6824914833
H    4.9132179471   2.6394937277  -0.3548801402
H    4.1531256751   2.5418143012  -1.9599816718
H   -4.4337900073  -0.7130701179  -2.5069871423
H   -3.3970735611  -4.0953081052  -0.1045014617
H   -4.4683682543  -3.1402632130  -2.1236496133
H    6.7214967868  -3.6966024275  -0.6209062601
H    6.2983934808  -3.9766122696   1.0630388635
H    5.0840881405  -4.1888382731  -0.1906344716
H   -2.3872821782   3.3326725153  -2.3659547713
H   -0.9136635340   3.2883209461  -1.3787417252
H   -2.4728287667   3.6735782722  -0.6205624873
*