! 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
O    0.7586384086  -1.6089590092   0.6785516540
O   -2.4582099959   0.2560980150  -1.3921928748
O    0.4178412727  -0.5248975225  -1.2437788537
O   -0.6853725603   2.7769367431  -1.8415080533
N   -0.2292468644   1.7628372038   0.1478080311
N    1.4898889659   2.5603803221  -1.2331557599
N    3.3971529042   2.6027723485  -2.3266120562
C    0.6405698609   0.7651641305   0.7641632275
C    0.4321336700   0.6349354300   2.2701147711
C   -1.6604035895   1.6457037938   0.4388131612
C    0.5581783504  -0.5305950077  -0.0462630590
C    0.0991037668   2.3656581867  -1.0204805439
C    0.6234481593   1.9577182992   2.9957114223
C   -2.2513557420   0.3800038181  -0.0644529650
C    0.8075224763  -2.8777473271   0.0029342778
C    1.2322621498  -3.9246063930   1.0060770243
C   -2.5566713464  -0.7868454666   0.5572101956
C    0.2356653666  -4.1741080729   2.1393023967
C    2.4106686441   3.1302905329  -0.3829808814
C    2.1416989183   2.2736497950  -2.3919952949
C   -2.9705100615  -1.6914078142  -0.4649925731
C   -2.8828066186  -1.0002216699  -1.6244346393
C    3.5755185500   3.1480727452  -1.0825785847
C   -1.0347003805  -4.8072025195   1.6688172777
C   -2.2587668649  -4.3538439995   1.9104314686
H    1.6778098758   1.0850028157   0.6361114469
H   -0.5418037419   0.2041138730   2.5089200028
H    1.1698596222  -0.0771462395   2.6395832810
H   -2.1695243721   2.5172727750   0.0311366611
H   -1.7999507303   1.6888414121   1.5177240648
H   -0.0882421500   2.7214258623   2.6795609505
H    0.4973896572   1.8219158690   4.0698628119
H    1.6270451144   2.3554336540   2.8347819600
H    1.5259495486  -2.8281529698  -0.8176219182
H   -0.1765130752  -3.0973386799  -0.4187999575
H    2.2061769101  -3.6531152037   1.4209979796
H    1.3895887646  -4.8528197846   0.4493528555
H   -2.4897216746  -0.9815666196   1.6156376527
H    0.0222817721  -3.2475547549   2.6776881096
H    0.7135823655  -4.8458854624   2.8596832787
H    2.1516324689   3.4988650927   0.5954582935
H    1.6448117168   1.8076004134  -3.2283824911
H   -3.2801898996  -2.7169851160  -0.3489139323
H   -3.0927341920  -1.2581784696  -2.6503062237
H    4.5307305193   3.5309737128  -0.7593116075
H   -0.9202612523  -5.7226582408   1.0924132729
H   -3.1369823299  -4.8799722744   1.5570122661
H   -2.4333058376  -3.4502599701   2.4833763728
*