! 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   5.3098146438   0.1239288177  -0.5321769837
O   -1.2315151430   0.0043222678  -1.4935910483
N   -0.2740909280   1.5876468190   0.7842903987
N    0.5844522500   1.7574423208  -0.2262040052
N    1.5901039826   2.1903301115   1.7188824399
C   -1.8101623828  -0.0972850235  -0.2145500591
C   -3.3012654073  -0.4505175703  -0.4135932566
C   -1.2608758372  -1.2789528976   0.6622856911
C   -3.6870926994  -1.1579501908   0.8784058431
C   -2.5003748743  -2.0861368236   1.0946318620
C   -4.2466385695   0.6455873854  -0.9334565284
C   -1.6553060066   1.2354829992   0.5342335688
C   -0.2343288652  -2.1820261055  -0.0260380985
C   -4.9033794658   1.4921482468   0.1553567218
C   -5.3379988060   0.0176491945  -1.7987504451
C    1.1432332651  -1.5968531788  -0.1707409789
C    0.3409740339   1.8489372663   1.9379384871
C    1.9140496489  -1.3348891772   0.9603410993
C    1.6995856449  -1.3240438862  -1.4165676200
C    3.1921863851  -0.8109874688   0.8610135525
C    2.9794984452  -0.8024055755  -1.5391639207
C    1.6907449223   2.1123942719   0.3800505959
C    3.7151109270  -0.5475531119  -0.3949253984
H   -3.2725870918  -1.2302366980  -1.1875246535
H   -0.7928842959  -0.8682649206   1.5625857561
H   -4.6344438622  -1.6947178144   0.8038995236
H   -3.7848348829  -0.4524754622   1.7090924496
H   -2.4126596344  -2.4540209115   2.1179334872
H   -2.6130321952  -2.9638470016   0.4508102321
H   -3.6659377234   1.3111871601  -1.5826326151
H   -2.1479099444   1.1942622494   1.5044126549
H   -2.1039139305   2.0500281993  -0.0366685020
H   -0.6138793869  -2.4983654493  -0.9997610204
H   -0.1545736634  -3.0932019964   0.5755547047
H   -0.3904440621   0.4823359758  -1.4292153668
H   -4.1945687888   1.9617500800   0.8371280005
H   -5.5919387521   0.8991969915   0.7612888231
H   -5.4875450564   2.2970780235  -0.2952341770
H   -6.0260971066   0.7739629350  -2.1818830394
H   -5.9319903072  -0.7026991688  -1.2301897336
H   -4.9173423529  -0.5079469438  -2.6579808463
H   -0.1546313438   1.7856573134   2.8941401236
H    1.5157946709  -1.5466669881   1.9460357581
H    1.1295188798  -1.5236196984  -2.3155861000
H    3.7708108344  -0.6113789015   1.7528625259
H    3.3925115622  -0.5971244331  -2.5178467434
H    2.5964255273   2.3258756412  -0.1651605611
*