! 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   6.0363804637   1.6416916926  -0.5805251589
O   -2.4392011975  -1.1011754772  -1.2845898726
N   -2.7094203836   1.4261430432   0.0199121045
N   -1.7875298206   2.3905598751   0.0694298679
N   -3.4453477841   2.9722102589  -1.3156661684
C   -1.7938867272  -0.8769559444  -0.0462456515
C   -1.7180253503  -2.2319579160   0.6966832341
C   -0.3128864342  -0.5137213576  -0.3022861113
C   -0.4001119132  -2.8758999939   0.1891911223
C    0.2605677204  -1.8577672615  -0.7465748040
C   -2.9074709233  -3.1980073124   0.5512524808
C   -2.5709920163   0.1822519538   0.7466311091
C    0.4300119747   0.0376249856   0.9267813645
C   -2.6861662609  -4.4071063783   1.4600827792
C   -4.2780744084  -2.6025940827   0.8582011316
C    1.8375393675   0.4377896095   0.5865609702
C   -3.6871155249   1.7830061467  -0.8154874601
C    2.9339375036  -0.3251359355   0.9749916527
C    2.0717465669   1.5904077623  -0.1620571008
C    4.2277795264   0.0369526609   0.6245371001
C    3.3545476148   1.9684595673  -0.5238326375
C   -2.2710312365   3.2962057026  -0.7431537841
C    4.4260210517   1.1817169168  -0.1282353826
H   -1.6158213763  -2.0047490396   1.7656752939
H   -0.2452511718   0.2419857284  -1.0939794188
H   -0.5908478798  -3.8148118511  -0.3332763256
H    0.2551298480  -3.1218276884   1.0263765291
H    1.3501033079  -1.8881522156  -0.7018897689
H   -0.0102582516  -2.0588082303  -1.7839524632
H   -2.9227788749  -3.5542647708  -0.4841180190
H   -2.1003045183   0.3991671905   1.7034242125
H   -3.5761514809  -0.1685811530   0.9659606274
H    0.4419520733  -0.6981523488   1.7354320590
H   -0.0875231530   0.9181143635   1.3074309924
H   -2.1481624138  -0.4416002708  -1.9233398913
H   -1.7360332647  -4.9095420714   1.2738352299
H   -2.6996961924  -4.1132817688   2.5130810115
H   -3.4741194208  -5.1495713028   1.3192961148
H   -4.3153166802  -2.1610657055   1.8574046711
H   -5.0407766240  -3.3836681016   0.8277109598
H   -4.5798915076  -1.8446820035   0.1363482493
H   -4.5477603432   1.1630555475  -1.0117974646
H    2.7849111231  -1.2213419410   1.5656003604
H    1.2359872821   2.2107620716  -0.4657260727
H    5.0661325522  -0.5713939662   0.9365167138
H    3.5143517835   2.8666777678  -1.1050550616
H   -1.7596320618   4.2292664095  -0.9232726921
*