! 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  -5.4796409587  -0.7621552353  -0.0407044015
O    3.2426585698   1.4650834816   1.0051994474
O    1.9261882721  -1.5451704908  -1.9480431037
N    2.5299888121  -0.3447391937  -0.1231513600
N    0.5112675892  -1.5632749826  -0.1814914279
N   -1.6266341199  -2.0787635186  -0.0444041763
C    2.2303433757   0.4915221442   1.0816000911
C    3.8718779145  -0.0090834525  -0.6622391493
C    4.3936512500   0.8390541462   0.4957658975
C    0.8898341962   1.2191870254   1.0406597139
C    2.3754945063  -0.2831012646   2.3914544029
C    4.7493968698  -1.2347469922  -0.8653534593
C    3.7956534011   0.8389646215  -1.9306859539
C    0.6248836934   2.0700489827  -0.1924239139
C    1.7150949594  -1.1440834921  -0.8220307692
C   -0.6778783688   2.8715595890  -0.0797862336
C   -1.9046264274   2.0038222734  -0.0606470713
C    0.3749669761  -2.3661451835   0.9276011831
C   -0.7274112027  -1.4509992556  -0.7399643735
C   -2.4940257228   1.5846694472  -1.2510466010
C   -2.4598314378   1.5574223424   1.1354220137
C   -0.9506925482  -2.6641356137   0.9915476067
C   -3.5942987436   0.7413354238  -1.2559236481
C   -3.5557481453   0.7082668444   1.1519058084
C   -4.1119360662   0.3034696575  -0.0486537801
H    4.8891396737   0.2208831903   1.2554709965
H    5.0997296934   1.6026597184   0.1697187795
H    0.8757591585   1.8629043077   1.9265976753
H    0.0840943623   0.5014414053   1.1973773443
H    3.2243094479  -0.9670214555   2.3823388028
H    1.4832580579  -0.8565825676   2.6280890358
H    2.5218479093   0.4274065601   3.2059421334
H    4.7261688350  -1.8903927035   0.0063464450
H    5.7831325296  -0.9148179001  -1.0097925532
H    4.4629380994  -1.8147427045  -1.7403005282
H    4.8043295381   1.1300579004  -2.2287591990
H    3.3501786175   0.2987135012  -2.7624776675
H    3.2233863628   1.7532418791  -1.7692987413
H    1.4454075430   2.7748509759  -0.3394887069
H    0.5815711243   1.4543484430  -1.0954763010
H   -0.7332193181   3.5617407145  -0.9245667210
H   -0.6429085247   3.4886868413   0.8222307447
H    1.2120429050  -2.6897863988   1.5206983187
H   -0.9003079121  -0.8769343660  -1.6365599057
H   -2.0908150944   1.9224793687  -2.1989241675
H   -2.0344106718   1.8770219931   2.0794702403
H   -1.4498309694  -3.2786217958   1.7248437509
H   -4.0372916477   0.4291878175  -2.1922844396
H   -3.9667496520   0.3693130624   2.0933943520
*