! 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    0.8197404791  -1.7074065281  -0.8778603084
O   -2.3601188691   2.2537416324   1.2682674793
O   -0.6441638636  -2.4492038740  -2.3974805083
O    0.6071326717   1.0858802278  -2.2886113578
N   -0.4427377738   0.4938005627  -0.3770618747
N    1.5256576709   1.7840694834  -0.3322714696
N    2.9874493554   3.3563380430   0.1467614925
C   -1.2194241270  -0.5287320714  -1.0679555839
C   -2.1593944130  -0.0482679799  -2.1771033846
C   -0.6128833507   0.5837501479   1.0725048130
C   -0.3175131556  -1.6627337711  -1.5465661776
C    0.5283086389   1.1029181963  -1.0801054187
C   -3.0729921878   1.0883401710  -1.7535167700
C   -1.9896555165   0.9696698617   1.4650969538
C    1.7509913833  -2.7667781181  -1.1467829775
C    1.4389571876  -4.0071803404  -0.3360380566
C   -3.0137211929   0.2747710389   2.0173586681
C    1.3459598178  -3.7657955119   1.1721505402
C    2.3766346574   1.2493478762   0.6109685570
C    1.9602777692   3.0485495059  -0.5865938515
C   -4.0931644253   1.1976966690   2.1608189387
C   -3.6360388309   2.3783041161   1.6846896332
C    3.2641996640   2.2391894426   0.8899128793
C    2.5703108195  -3.1220372872   1.7393519293
C    2.5821450122  -2.0158457007   2.4741473220
H   -1.8552837601  -0.9849627255  -0.3006783528
H   -1.5946264860   0.2397838062  -3.0621176420
H   -2.7705566813  -0.9052149766  -2.4637408014
H    0.0895377391   1.3060254740   1.4824397556
H   -0.3800722481  -0.3800782726   1.5318734117
H   -2.5204926073   1.9956851265  -1.5108691291
H   -3.7532590877   1.3349312829  -2.5694333088
H   -3.6865844284   0.8204289124  -0.8913488623
H    2.7211711368  -2.3531905322  -0.8729759506
H    1.7745664382  -2.9918570252  -2.2139269106
H    2.2347052421  -4.7276888415  -0.5465846835
H    0.5124600633  -4.4663377135  -0.6879825830
H   -3.0032743585  -0.7690442985   2.2893978848
H    1.1968042300  -4.7368504730   1.6547163772
H    0.4629891468  -3.1684224285   1.4122671259
H    2.3011214918   0.2319913503   0.9602179504
H    1.4660689905   3.6903975899  -1.2992938598
H   -5.0741476098   1.0042585624   2.5634192396
H   -4.0834115548   3.3549320467   1.5900413326
H    4.0920993528   2.2037669991   1.5805858990
H    3.5144325428  -3.6168801985   1.5224827946
H    3.5039170112  -1.6034773544   2.8657117614
H    1.6686781905  -1.4908073725   2.7331115609
*