! 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
Cl  -4.3589639534   2.4471629393  -2.9198477849
O    2.2850906652   1.3293901751   0.6839361635
O    2.6240503580  -2.6275868267  -1.2581351896
N    2.0051191603  -0.7159929542  -0.2051313192
N    1.5152445565  -2.8231141914   0.7127052283
N   -0.0183600602  -3.9735945323   1.7943794029
C    1.7318401567   0.0845468129   1.0317193820
C    2.4370194866   0.1746655402  -1.3098172908
C    2.0699118823   1.5221470626  -0.6920167520
C    0.2231052477   0.2198075710   1.2846901536
C    2.4879897974  -0.4043955690   2.2545717083
C    3.9453161647   0.1068665935  -1.5417459642
C    1.6603505001  -0.0577553644  -2.5961390698
C   -0.1565860334   1.3735820498   2.2045199106
C    2.1053046510  -2.0424980317  -0.3317225632
C   -1.6743971870   1.4815454398   2.3856045026
C   -2.3895478604   1.7292396758   1.0866640253
C    2.1888361989  -3.7408773096   1.4810939698
C    0.1867118543  -3.0285684638   0.9244927479
C   -3.1197440413   0.7254840418   0.4575616029
C   -2.2884387493   2.9639542103   0.4483387993
C    1.2239401518  -4.4198529982   2.1572244101
C   -3.7291763264   0.9347539470  -0.7718010658
C   -2.8900614762   3.1942862040  -0.7786664286
C   -3.6054641610   2.1712514765  -1.3820112116
H    2.7112336655   2.3311006949  -1.0411583622
H    1.0294885097   1.7987679919  -0.9099139931
H   -0.1458789445  -0.7065771192   1.7267702513
H   -0.2965451238   0.3279984636   0.3291712343
H    2.5005697648   0.3853560408   3.0060745446
H    3.5233020689  -0.6461061237   2.0126476019
H    2.0229105720  -1.2726488894   2.7148634751
H    4.4993359472   0.3380888214  -0.6308058247
H    4.2294902215   0.8402437939  -2.2980584368
H    4.2631397721  -0.8705633524  -1.8965087430
H    1.8464902114   0.7713701539  -3.2811149283
H    1.9568098773  -0.9731712580  -3.1035534900
H    0.5858196820  -0.0974289059  -2.4117463970
H    0.2976486371   1.2416077709   3.1897293714
H    0.2237565306   2.3189000618   1.8117171649
H   -1.8845914416   2.2949337087   3.0844625097
H   -2.0552132152   0.5679492618   2.8487981112
H    3.2640287169  -3.8031595452   1.4947023682
H   -0.5732467371  -2.4810240073   0.3894439212
H   -3.2157817096  -0.2456542814   0.9285791670
H   -1.7311814861   3.7686400632   0.9138319529
H    1.3576594534  -5.2034752975   2.8863588676
H   -4.2900919611   0.1390425870  -1.2435401165
H   -2.8011795807   4.1609951786  -1.2561099180
*