! 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  -5.6156543959   2.9547110158   2.0086704783
O    2.0545368755   1.1194501802   1.1525397915
O    3.7497701794  -2.2470733742  -1.2433372770
N    2.5691709102  -0.5950443368  -0.2327236843
N    1.6112504639  -2.7090437264  -0.6358507976
N    0.5137832131  -4.5682292535  -0.2100840972
C    1.5540331429  -0.1415252055   0.7663404411
C    3.6463861889   0.4103378820  -0.3825943455
C    2.9122309258   1.6290456277   0.1615209664
C    0.1348435045   0.0056060145   0.2080983442
C    1.5395418948  -1.0087117597   2.0178741339
C    4.8555991330   0.0788575027   0.4899374316
C    4.0522138748   0.6492761581  -1.8294732780
C   -0.0143726470   0.7997050698  -1.0823345817
C    2.7398440946  -1.8297055526  -0.7204382868
C   -1.4221502959   0.6926295238  -1.6767734324
C   -2.4880314915   1.2482786204  -0.7748465056
C    0.5165189416  -2.7130421562  -1.4671416462
C    1.5715189096  -3.8670163129   0.0755760638
C   -3.3129422958   0.4134662966  -0.0272180583
C   -2.6547206215   2.6254194940  -0.6414868590
C   -0.1483953474  -3.8644103175  -1.1790558026
C   -4.2755911802   0.9265148967   0.8308918383
C   -3.6103915494   3.1584542540   0.2091010577
C   -4.4150924981   2.2995804545   0.9420497509
H    3.5916261048   2.3480043399   0.6213809153
H    2.3602840663   2.1470150264  -0.6314469020
H   -0.4490626949   0.4802579804   1.0015741120
H   -0.3056973515  -0.9849787901   0.0837402520
H    1.0299724515  -1.9560412908   1.8590865568
H    1.0000137578  -0.4866865093   2.8089873819
H    2.5496157238  -1.2112744864   2.3749821140
H    5.6046638082   0.8659229725   0.3901672346
H    5.3233992091  -0.8586395783   0.1961442741
H    4.5865781568   0.0128549172   1.5452573900
H    4.6004429620   1.5915589480  -1.8889186299
H    4.7001013023  -0.1309466592  -2.2212551683
H    3.1802637763   0.7359413518  -2.4799768553
H    0.2155472628   1.8540550166  -0.9106098482
H    0.6977971009   0.4491327038  -1.8348963996
H   -1.6432514616  -0.3540472869  -1.9035797941
H   -1.4367707788   1.2246438640  -2.6309765430
H    0.3291624470  -1.9312282332  -2.1838678938
H    2.3333589173  -4.1226274434   0.7961716661
H   -3.2115438338  -0.6619032919  -0.1126863589
H   -2.0321701527   3.3022987874  -1.2151118814
H   -1.0658153629  -4.2222611740  -1.6195595647
H   -4.9071824546   0.2589800382   1.4015675768
H   -3.7266333637   4.2305618466   0.2944663847
*