! 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  -6.0615615822   1.6000980603  -1.9843576352
O    2.8130305434   1.6513057004  -0.3131312127
O    2.0520149949  -1.3301823228   2.4392909969
N    2.3740900274  -0.4485214627   0.3727164533
N    1.7430882221  -2.6931591396   0.6502341245
N    0.4783088334  -4.3043701815  -0.1547667533
C    2.5798809341   0.9397303064   0.8762507435
C    2.7660696082  -0.5526197407  -1.0577423231
C    3.4885696027   0.7918519251  -1.1942461817
C    1.3355295619   1.5272356366   1.5385265055
C    3.7951019581   1.0420208031   1.7953197319
C    3.7345053396  -1.6875219001  -1.3597327692
C    1.5698242202  -0.5911982337  -2.0030385261
C    0.0601412069   1.4423809657   0.7128907054
C    2.0769742700  -1.4286393246   1.2307026431
C   -1.1335576869   2.0575485015   1.4458091655
C   -2.3872780864   1.9640878335   0.6243622366
C    2.4169544310  -3.8673868302   0.8808741786
C    0.5714558983  -3.0220035703   0.0416616672
C   -2.7652047599   2.9977895319  -0.2279152151
C   -3.1726605918   0.8139335636   0.6498838074
C    1.6315079123  -4.8419230324   0.3487709336
C   -3.8912784662   2.8965191122  -1.0317181642
C   -4.3016831582   0.6921064461  -0.1460706442
C   -4.6513936353   1.7392706679  -0.9837886041
H    4.5505312321   0.6967691404  -0.9352972335
H    3.4239682159   1.1944380627  -2.2047139295
H    1.5615676413   2.5758665291   1.7550153644
H    1.1857228042   1.0487112477   2.5072452099
H    3.9994830065   2.0936166618   1.9996582925
H    4.6877581230   0.6070807843   1.3435688174
H    3.6276070985   0.5441429851   2.7465488415
H    3.2455452195  -2.6557493016  -1.4474124620
H    4.5233376550  -1.7608664492  -0.6098754915
H    4.2141869047  -1.4906822742  -2.3202620379
H    1.0112277415  -1.5214721064  -1.9278838837
H    0.8830005043   0.2361658712  -1.8279336226
H    1.9226726711  -0.5179546008  -3.0326971097
H    0.1931095158   1.9529793346  -0.2436307486
H   -0.1753331186   0.4001297752   0.4800057522
H   -0.9193516007   3.1036217232   1.6792945436
H   -1.2761393800   1.5456553594   2.4012510428
H    3.3792953314  -3.8958026321   1.3639119414
H   -0.1826388517  -2.2873367495  -0.1951260920
H   -2.1738916569   3.9049034368  -0.2688804907
H   -2.9045219224  -0.0068506367   1.3048595514
H    1.8336500996  -5.9006102432   0.3051858415
H   -4.1697155795   3.7130503400  -1.6844475756
H   -4.8996273536  -0.2086859784  -0.1089323413
*