! 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   0.1730213504   1.0704048341   1.7821022136
Cl  -7.1887055932  -2.4088491285   1.1898803119
O    2.8760731042   0.1450984002   1.0457246831
O    3.4948536362   0.0918366447  -1.1106335865
O   -2.6536655614  -0.6304062784  -2.0589557154
N    4.0688067837   2.5490330985   0.2501197935
N    5.0909468223   2.6845681595  -0.5981468702
N    5.7858278760   2.9479603578   1.5144940119
C    2.5742008420   0.6542609175  -0.2160433785
C    3.6316573058  -1.0510740997   0.8882802198
C    2.7524807498   2.1795230462  -0.1963784339
C    4.3770923602  -0.7667338788  -0.4068643126
C    1.1545755759   0.3124152023  -0.6591805471
C    2.7552791390  -2.2871454160   0.8423187136
C    0.0405990332   0.4597020730   0.1638089702
C    0.9210887248  -0.1471472212  -1.9533967604
C   -1.2415816456   0.1464508099  -0.2630072522
C   -0.3437548567  -0.4753199596  -2.4036739828
C   -1.4280892026  -0.3340551964  -1.5506514351
C    4.4987599621   2.7007880858   1.5054198147
C    6.0962869937   2.9284311663   0.2025408674
C   -3.6749933090  -1.0380083779  -1.2451903797
C   -4.9201216139  -0.4653926880  -1.4513953358
C   -3.5055447095  -2.0359495231  -0.2944039692
C   -6.0082083201  -0.8924529798  -0.7063604887
C   -4.5896112598  -2.4531226800   0.4607400100
C   -5.8338212663  -1.8793833823   0.2498265497
H    4.3134090575  -1.1124113878   1.7382855152
H    2.0193042990   2.6468808571   0.4594491616
H    2.6007196951   2.5804046720  -1.1975986240
H    5.3355203935  -0.2697064421  -0.2283875926
H    4.5596995108  -1.6618902533  -1.0036825847
H    2.1195127602  -2.3165365735  -0.0439724433
H    2.1142988694  -2.3415654584   1.7227832706
H    3.3804488534  -3.1810298502   0.8318571566
H    1.7528342762  -0.2670380899  -2.6327258065
H   -2.0773681202   0.2884059223   0.4090392337
H   -0.4883720760  -0.8385419617  -3.4127253313
H    3.8471497444   2.6341972196   2.3623133333
H    7.0932850628   3.1012359819  -0.1725227736
H   -5.0452143709   0.3083591717  -2.1974110846
H   -2.5406433483  -2.5002827083  -0.1367116728
H   -6.9797030220  -0.4474596890  -0.8711848772
H   -4.4582536761  -3.2301333753   1.2011346267
*