! 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   1.6488460554  -0.6476701511   2.8129528936
Cl  -7.3296375532  -1.7832639230  -2.5514447388
O    3.2082470681  -0.3852628330   0.3580714126
O    2.5411184143   0.9563234689  -1.3160247624
O   -3.0658170452  -0.4610315375   1.2374646955
N    4.1657442457   2.2968329438   0.5617830254
N    5.1505165484   1.8278454289   1.3310780176
N    5.9868395856   3.0113618915  -0.3761008151
C    2.3758220753   0.6927481555   0.0486671469
C    3.9373746995  -0.7821341187  -0.7991557805
C    2.7888955937   1.9605561553   0.8084274067
C    3.0941783200  -0.2001010336  -1.9175934797
C    0.9239970501   0.3549901089   0.3714895887
C    4.0921977963  -2.2815672120  -0.8340105397
C    0.5191490531  -0.2451458906   1.5627414711
C   -0.0783161520   0.6962574785  -0.5318713415
C   -0.8103055699  -0.5364576724   1.8192858005
C   -1.4173290470   0.4367770600  -0.2932573163
C   -1.7784671160  -0.1969446312   0.8866391891
C    4.6786081578   2.9935261896  -0.4562291910
C    6.2216325454   2.2807673037   0.7324026553
C   -4.0120706693  -0.7563289065   0.2971710351
C   -3.7592218772  -1.5957456232  -0.7799340475
C   -5.2820334124  -0.2376396964   0.5014066344
C   -4.7829137303  -1.9058190393  -1.6611151695
C   -6.3090455143  -0.5589847768  -0.3713914818
C   -6.0509018677  -1.3868058672  -1.4519844849
H    4.9287794470  -0.3122003710  -0.7874215812
H    2.6579510961   1.8324830551   1.8809530360
H    2.1590027291   2.7931199461   0.4939466394
H    3.6749066886   0.1002894092  -2.7887048630
H    2.3089229702  -0.8951688557  -2.2397532897
H    3.1241445833  -2.7841240040  -0.8464877162
H    4.6560443450  -2.6398564347   0.0273344257
H    4.6415934633  -2.5753194905  -1.7292020142
H    0.1870351231   1.1889721133  -1.4568468116
H   -1.0996124308  -1.0159879192   2.7451374724
H   -2.1558366470   0.7363295570  -1.0248979851
H    4.0709597740   3.4712879045  -1.2080350196
H    7.2118293633   2.0860521800   1.1145418114
H   -2.7777207487  -2.0222268196  -0.9417417085
H   -5.4737577381   0.4107648986   1.3464219291
H   -4.5851713360  -2.5593384059  -2.4996314349
H   -7.2989869032  -0.1564133093  -0.2063404615
*