! 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   5.0515380997   3.3753669071  -0.5402244624
O   -2.0631390289  -1.4667499182   1.3691618344
N   -0.6062522707  -2.9429986922  -0.5560564577
N    0.4935673532  -2.7703656119  -1.2954025765
N    0.8800923501  -4.2505524733   0.3377848819
C   -1.9836438285  -0.9587585917   0.0564239645
C   -3.2747573640  -0.2112369824  -0.4259385330
C   -0.7999110852   0.0386113899  -0.1687847839
C   -2.7487056963   1.0335935327  -1.1532568044
C   -1.4463311091   1.3937681377  -0.4496589382
C   -4.3227602098   0.0785550510   0.6654239422
C   -1.8236567005  -2.2061664755  -0.8157180050
C    0.2442422568   0.0628940758   0.9490952798
C   -3.9576091357   1.1837949542   1.6541475367
C   -5.6655496586   0.4114016497   0.0184542959
C    1.4384689217   0.8998954615   0.5843706836
C   -0.3596733921  -3.8246028286   0.4150784528
C    2.3821540168   0.4214412974  -0.3229858563
C    1.6338157671   2.1664747090   1.1252979162
C    3.4915378256   1.1728000498  -0.6753708009
C    2.7373091385   2.9368650478   0.7838010559
C    1.3569910900  -3.5730508275  -0.7238504741
C    3.6607092663   2.4296702222  -0.1142900718
H   -3.7886534263  -0.8583650195  -1.1458317131
H   -0.2888146663  -0.2690025713  -1.0869346474
H   -3.4684895219   1.8547685240  -1.1687757932
H   -2.5391599935   0.7905693288  -2.1989307495
H   -0.8069576428   2.0368775482  -1.0564504171
H   -1.6397585368   1.9331795553   0.4820167902
H   -4.4638600462  -0.8454394509   1.2334536295
H   -1.8195928161  -1.9343386739  -1.8701650834
H   -2.6667883439  -2.8798689836  -0.6527052385
H    0.5782962229  -0.9520108542   1.1777808172
H   -0.1946799349   0.4595160142   1.8693987768
H   -2.0527438921  -0.7491284543   2.0095187397
H   -3.8920901486   2.1600423721   1.1693586398
H   -4.7258085274   1.2637688395   2.4257827671
H   -3.0130381380   1.0214256671   2.1779470464
H   -6.0119396264  -0.3985182099  -0.6265435200
H   -5.6128814159   1.3174321780  -0.5899429422
H   -6.4342335352   0.5763304465   0.7762146017
H   -1.1016080621  -4.1314685851   1.1342863772
H    2.2522262009  -0.5598918877  -0.7646065855
H    0.9186899713   2.5660882545   1.8342118393
H    4.2163231749   0.7779553970  -1.3746151858
H    2.8719963720   3.9175020512   1.2202540589
H    2.3667056684  -3.6761180165  -1.0909947771
*