! 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   5.3804730361   0.6744506120   0.8924328593
O   -1.8010033477   1.3162995903   1.2238925938
N   -0.1411136603  -1.7236957445   0.1208383846
N   -0.8862372618  -2.7291096096  -0.3447894613
N    1.2435426100  -2.9789121389  -0.9862164966
C   -1.6401455792   0.3007355455   0.2515965744
C   -2.9809176349  -0.3476345488  -0.1570024579
C   -1.1463239172   0.8906802240  -1.0939430970
C   -3.6201962218   0.7179983479  -1.0496129635
C   -2.4417039415   1.3169359246  -1.8303749127
C   -3.8711176738  -0.9628910368   0.9337064697
C   -0.6773613172  -0.6713885147   0.9504522211
C   -0.1605982886   2.0631714269  -1.0241339164
C   -4.5222928922   0.0241046780   1.9003493221
C   -4.9495028047  -1.8279634364   0.2822603433
C    1.2218328688   1.7344024889  -0.5374990353
C    1.1261653282  -1.8916051811  -0.2624743076
C    1.6045371360   1.9568556151   0.7829323745
C    2.1652729647   1.1940700919  -1.4088457720
C    2.8777093737   1.6347968224   1.2311553233
C    3.4443326113   0.8686150670  -0.9826695675
C   -0.0165623025  -3.4514858350  -1.0057669683
C    3.7884641270   1.0866775509   0.3422917494
H   -2.7055214902  -1.1781619029  -0.8159305553
H   -0.6787073363   0.0833832403  -1.6663556758
H   -4.1254020026   1.4883351196  -0.4586538199
H   -4.3813182706   0.2973259735  -1.7075043122
H   -2.4232445706   0.9564064023  -2.8592866282
H   -2.5183039176   2.4048232573  -1.8869453083
H   -3.2438034619  -1.6389594346   1.5258629685
H   -1.1791888098  -1.1317140575   1.8030918855
H    0.1764464043  -0.1228293962   1.3443048299
H   -0.5876716193   2.8631685970  -0.4166293783
H   -0.0785520683   2.4663487354  -2.0373168835
H   -2.5236341089   1.8997427944   0.9710480294
H   -5.1360555656   0.7632228251   1.3809223319
H   -5.1859265394  -0.5084878306   2.5844650815
H   -3.7970696716   0.5577788764   2.5111238618
H   -4.5162129121  -2.5704786116  -0.3906082487
H   -5.6565618933  -1.2281580008  -0.2950525763
H   -5.5254339057  -2.3669831574   1.0370341405
H    1.9143502159  -1.2093090962   0.0132014621
H    0.8976765942   2.3840203501   1.4834477181
H    1.9040637009   1.0215866939  -2.4462424731
H    3.1516515118   1.8150305315   2.2619731852
H    4.1588220099   0.4483493825  -1.6775669046
H   -0.3019674826  -4.3572501850  -1.5177528590
*