! 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    0.6903910520  -4.0745942973   0.4009175674
O    1.9203278076   0.2283342177   2.0238564462
O   -0.4255763257  -0.3344330002   0.6173499678
O   -0.9713057223  -2.1986076854   1.7479086223
O   -3.1250625115  -4.9781023719  -1.8418582837
O    4.2161112664   2.3753368068  -1.2869636357
O   -0.3453774771  -1.4988472572  -3.1969366945
O    2.3289112478   4.7050014915   2.2609243176
N   -1.7892838426  -0.1285598721   0.5212927468
N   -1.1875435485  -4.5580759943  -0.7095134801
N    3.0512389423   1.2583990463   0.3272175000
N    0.2127719767  -2.7970995604  -1.4135756390
N    2.1115362299   2.4364076402   2.1426570125
C    1.2893832804  -1.8621243265   1.1495901015
C   -2.1094203030   1.0712625208   0.2373837711
C   -1.1946566199   2.2038512625  -0.0224708140
C   -3.5669788191   1.3144151470   0.1503168901
C    1.6464583165  -3.1565130111   0.7539727208
C    2.2978067839  -0.9942318620   1.5384774216
C    2.9639213222  -3.5586964791   0.7335027236
C    3.6274826688  -1.3910645531   1.5515980560
C    3.9500071166  -2.6715799186   1.1472909093
C   -0.1510851721  -1.5017421931   1.2233095420
C   -0.2975251536   2.1680478832  -1.0852571202
C   -4.4684257641   0.4886976181   0.8267790418
C   -1.2988161123   3.3579305709   0.7499764153
C   -4.0604666713   2.3578913806  -0.6317390236
C    0.4784435958   3.2780160003  -1.3785600429
C   -5.8310995119   0.7049987192   0.7189580781
C   -0.5126590781   4.4626804723   0.4616535198
C   -5.4275335502   2.5681853310  -0.7409449642
C    0.3719783276   4.4261808618  -0.6065767614
C   -6.3158031911   1.7444026508  -0.0661891228
C   -0.1281056755  -3.7885837881  -0.6285457834
C    2.3910094326   1.3532229982   1.4552103197
C   -2.0286490719  -4.2572003200  -1.6916394229
C    3.5407027150   2.3960375846  -0.1479735523
C   -0.6392303483  -2.5017619907  -2.3856766804
C    2.5914395108   3.5661741605   1.6430405926
C   -1.8168453746  -3.2062085957  -2.5794203255
C    3.3683088042   3.6127294027   0.4919448301
C   -3.3775232037  -6.0407367558  -0.9268511001
C    4.4021262925   1.1256518488  -1.9417703074
C    0.9303100624  -0.8773612995  -3.0532519725
C    1.5311968148   4.6724640965   3.4395921698
H    3.2171540589  -4.5587791388   0.4079720713
H    4.3987611638  -0.7110959859   1.8853123482
H    4.9842132818  -2.9875253076   1.1503318218
H   -0.2388166972   1.2892356446  -1.7122000412
H   -4.0995595271  -0.3175695350   1.4465406966
H   -2.0016181958   3.3983860742   1.5728396225
H   -3.3820632095   3.0052743586  -1.1715584500
H    1.1647979155   3.2487230632  -2.2150073843
H   -6.5186186113   0.0631598221   1.2540357788
H   -0.6002980389   5.3569772971   1.0647444783
H   -5.7959975527   3.3780790008  -1.3565676125
H    0.9772289334   5.2925072531  -0.8385681039
H   -7.3819395649   1.9115370096  -0.1478844115
H   -2.5175720414  -2.9645269834  -3.3652192871
H    3.7643673132   4.5373099755   0.0980163373
H   -2.5945257861  -6.7984152550  -0.9595169465
H   -4.3173170931  -6.4844699722  -1.2453481326
H   -3.4811656733  -5.6766141436   0.0954520082
H    3.4529553595   0.6819048751  -2.2459627032
H    4.9381277171   0.4127444318  -1.3149338505
H    4.9936597969   1.3415769134  -2.8277277898
H    1.0933713314  -0.5058259618  -2.0413960596
H    0.9378626980  -0.0516043184  -3.7604287426
H    1.7369152492  -1.5682069702  -3.3031891750
H    2.0362464697   4.1491099322   4.2524878628
H    0.5625574973   4.2041371124   3.2653080016
H    1.3817754177   5.7113399174   3.7230491293
*