! 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  -5.1983051658  -0.6920101621  -0.6170694104
O    3.1881003310   1.3229863903   0.9196276778
O    2.4304001621  -2.4001982094  -1.4104539505
N    2.4668489906  -0.4199923099  -0.3097938003
N    0.6679835600  -1.9208569657  -0.0552831841
N   -0.8094851458  -3.0637723912   1.1063685225
C    2.0409567990   0.5232469245   0.7698928715
C    3.7274748610   0.0418767171  -0.9361676998
C    3.7987595393   1.4471896488  -0.3404401823
C    0.8469558247   1.3584084243   0.3045153187
C    1.8018077510  -0.1449318206   2.1145913122
C    4.9166237034  -0.7946066721  -0.4697003159
C    3.6569290659   0.1178457765  -2.4545012337
C    0.3925619609   2.4237045505   1.2925191511
C    1.9367549999  -1.5991525980  -0.6460557121
C   -0.8195279027   3.2024383988   0.7672683648
C   -1.9649972986   2.2932329335   0.4174748480
C   -0.5683832081  -1.5634016268  -0.5396264891
C    0.4597600449  -2.8484261992   0.9154179480
C   -2.2959327744   2.0272000983  -0.9076604881
C   -2.6737987609   1.6287852673   1.4162424716
C   -1.4619889774  -2.2727281652   0.2011858147
C   -3.2932779465   1.1199881757  -1.2374618297
C   -3.6712296317   0.7174944938   1.1089265194
C   -3.9697108132   0.4677199347  -0.2213060808
H    4.8238953533   1.7909532660  -0.2043421184
H    3.2797347706   2.1770906631  -0.9741740330
H    0.0129377206   0.6839326753   0.1200845143
H    1.0781844905   1.8236882400  -0.6591022834
H    0.8011426293  -0.5608191999   2.2039411879
H    1.9110280086   0.5958484233   2.9064871345
H    2.5322344685  -0.9322056796   2.3025026795
H    4.8353510002  -1.8309351736  -0.7929236505
H    5.0119432266  -0.7811723634   0.6170563570
H    5.8387342597  -0.3900447085  -0.8899478386
H    3.7195672192  -0.8591599322  -2.9280989287
H    2.7386547759   0.6043960560  -2.7857396008
H    4.4954441829   0.7139151081  -2.8192431027
H    0.1251670351   1.9636623486   2.2474047883
H    1.2009993318   3.1279485804   1.5018709320
H   -0.5293337035   3.7825589960  -0.1121195184
H   -1.1304857779   3.9232081098   1.5275516930
H   -0.6964753452  -0.8739505394  -1.3568859484
H    1.2741976986  -3.3081936533   1.4539925849
H   -1.7613971440   2.5281817242  -1.7059793152
H   -2.4425951347   1.8152654826   2.4586183428
H   -2.5379662218  -2.2589180345   0.1264997526
H   -3.5315915444   0.9247235897  -2.2746282907
H   -4.2057171072   0.2065610803   1.8986643810
*