! 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   4.3646215780   4.8724815961   1.1566851616
O   -1.1437958992  -1.6189366381   1.3696169877
N   -1.5955103468  -3.2534072568  -1.0300454893
N   -1.8763964912  -3.9366653163   0.0818085883
N   -2.6440878891  -5.0309669584  -1.7037649656
C   -1.2657618105  -1.0193567263   0.1050027856
C   -2.6539240445  -0.3436721583  -0.1547308648
C   -0.3123633401   0.1953933737   0.0619140429
C   -2.3240140596   0.6903125564  -1.2480938248
C   -0.8408756855   1.0729113804  -1.0752696127
C   -0.8393788232  -2.0151344442  -0.9933420674
C    1.1851935022  -0.1106799489  -0.0076593754
C   -3.1317247594   0.3676156334   1.1171482382
C   -3.7863380939  -1.2674369792  -0.5970031935
C    2.0057737837   1.1170760776   0.2745976391
C   -2.0545386767  -3.9210041708  -2.0873610267
C    2.1945356820   1.5551127964   1.5840389168
C    2.5652117339   1.8687376980  -0.7540830753
C    2.9157997619   2.7046997422   1.8650947025
C    3.2898342012   3.0237900076  -0.4946047685
C   -2.5105919119  -4.9923438363  -0.3675923093
C    3.4583353435   3.4329816747   0.8175346127
H   -0.4745531676   0.7172733962   1.0098932930
H   -2.9876269957   1.5542601583  -1.1788086978
H   -2.4924091859   0.2609658952  -2.2390620353
H   -0.2849666025   0.8833838670  -1.9975143172
H   -0.7083836393   2.1321488486  -0.8542608282
H    0.2062302442  -2.2869303478  -0.8419752258
H   -0.9153846115  -1.5704877332  -1.9855326294
H    1.4568334302  -0.5017573427  -0.9912388414
H    1.4308491030  -0.8855399343   0.7240351001
H   -4.0399641536   0.9325473704   0.8977042603
H   -3.3748467785  -0.3414815787   1.9093051717
H   -2.4111874946   1.0784757588   1.5229459630
H   -3.9858121612  -2.0567604566   0.1304182830
H   -4.7085876685  -0.6899147156  -0.6957890620
H   -3.6108157175  -1.7296000677  -1.5681091359
H   -1.5286897722  -2.5092881690   1.3347577384
H   -1.9445026995  -3.5650559669  -3.0998466154
H    1.7761951098   0.9874384408   2.4071802174
H    2.4403545367   1.5517856021  -1.7825035108
H    3.0542837429   3.0242588747   2.8893478417
H    3.7170896193   3.5927867133  -1.3094421151
H   -2.8871229495  -5.7558465495   0.2950117351
*