! 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  -6.0004662678   1.7349403312  -1.8769327530
O    2.8779225049   1.6955077098   0.0326664698
O    1.9844650496  -1.6530847017   2.2756641784
N    2.3646368184  -0.4685705616   0.3761331842
N    1.6642479258  -2.7061534448   0.2914421572
N    0.3864278521  -4.0921414892  -0.8450295242
C    2.5779990207   0.8221434336   1.0922267696
C    2.8345521410  -0.3702794092  -1.0326435148
C    3.5909284024   0.9582466906  -0.9267952587
C    1.3170203588   1.3321621036   1.7849291892
C    3.7544880216   0.7623196164   2.0646412375
C    3.7907591276  -1.4797571551  -1.4463459631
C    1.6986177038  -0.2250382806  -2.0402554471
C    0.0754940949   1.3969049766   0.9079877798
C    2.0280729157  -1.5625667631   1.0669422801
C   -1.1460931852   1.8938487698   1.6833768971
C   -2.3809774973   1.8737774536   0.8287218819
C    2.2455792047  -3.9459892332   0.3985911151
C    0.5348511333  -2.8614511025  -0.4519180243
C   -3.1220717565   0.7031316333   0.6822083641
C   -2.7846822002   2.9988174100   0.1156095522
C    1.4560373674  -4.7765439202  -0.3335501827
C   -4.2330922524   0.6493244328  -0.1453867547
C   -3.8939532007   2.9665597847  -0.7174260339
C   -4.6101414613   1.7873010657  -0.8410617032
H    4.6337502061   0.7976283546  -0.6247751690
H    3.5955763497   1.5078163794  -1.8680330380
H    1.5500685868   2.3301062554   2.1694053071
H    1.1199446078   0.7142771379   2.6623177372
H    4.6533353611   0.3564287939   1.5981374989
H    3.5338956742   0.1581370380   2.9401211243
H    3.9815148223   1.7733029878   2.4058398212
H    4.3330055659  -1.1592595193  -2.3379989391
H    3.2840847211  -2.4080919032  -1.7043397407
H    4.5302641056  -1.6890509367  -0.6721676406
H    2.1178769178   0.0116980617  -3.0192743871
H    1.1245267263  -1.1407237092  -2.1606298932
H    1.0135493012   0.5782624206  -1.7699387111
H    0.2459760590   2.0525202399   0.0508360286
H   -0.1532499968   0.4078460752   0.5015320936
H   -0.9612713358   2.9065228031   2.0506672358
H   -1.2964455205   1.2636661728   2.5641331559
H    3.1582511552  -4.1109247261   0.9461567740
H   -0.1532269520  -2.0508978397  -0.6340632939
H   -2.8332297769  -0.1886454653   1.2262864633
H   -2.2282949890   3.9239275484   0.2089284699
H    1.5996817089  -5.8296490103  -0.5178126311
H   -4.7964576274  -0.2691739776  -0.2419202359
H   -4.1932730011   3.8532507532  -1.2599866707
*