! 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    0.0427504909  -1.8121663861   2.1321520422
O    4.0580012614   0.3824022409   0.8182379540
O    0.1622582006   0.5414639015   0.6382098352
O    1.7119539198   1.5783620655   1.8952214588
O   -4.2119723678  -3.2703699909   1.9205811697
O    1.7239513456   0.4798355998  -3.0793207503
O   -1.1011030734  -4.6981269071  -1.2167008721
O    4.1790385261   4.1668080100  -1.6496039401
N   -0.3967754240   1.7978600055   0.4934570833
N   -2.0582848556  -2.5213133509   2.0297584971
N    2.9125415009   0.3962796093  -1.1409656468
N   -0.4848801204  -3.2315073369   0.4213791468
N    4.1585465082   2.2551942309  -0.4004344332
C    1.9982976429  -0.7162791770   1.4136942944
C   -1.5863356058   1.7803003507   0.0378259380
C   -2.3691268676   0.5946357090  -0.3715098663
C   -2.2135177318   3.1140224947  -0.0961108775
C    1.3661897614  -1.8908593071   1.7912706587
C    3.3747118141  -0.7565139515   1.1629486472
C    2.0729685756  -3.0759121945   1.9376340885
C    4.0875371644  -1.9297357150   1.2764926242
C    3.4295572166  -3.0855239635   1.6790173236
C    1.2931258908   0.5916972642   1.3620963310
C   -3.6062582749   0.3533405362   0.2213118516
C   -3.2257998187   3.3227333670  -1.0320913607
C   -1.9278440184  -0.2304424801  -1.4006521298
C   -1.7851013836   4.1855799986   0.6913021279
C   -4.3899231620  -0.7054599307  -0.2094275425
C   -3.7942607376   4.5791181887  -1.1829821900
C   -2.7170251763  -1.2834036149  -1.8354050721
C   -2.3586464211   5.4361593101   0.5412311737
C   -3.9477418577  -1.5222268461  -1.2407311263
C   -3.3641954881   5.6376336759  -0.3968768535
C   -0.8649961439  -2.5633235049   1.4828596532
C    3.6872825995   1.0349496913  -0.2993454116
C   -2.9772541516  -3.2781082950   1.4475168439
C    2.5175390001   1.0794118087  -2.2060108419
C   -1.4131095841  -3.9970377375  -0.1372745157
C    3.7595741377   2.9266156432  -1.4740336873
C   -2.7044562806  -4.0917708410   0.3551912949
C    2.9064519825   2.3897286260  -2.4339627868
C   -4.5113280825  -2.4323431878   3.0309787309
C    1.4406279410  -0.9038861994  -2.8828427376
C    0.2285324414  -4.6205858604  -1.7155851320
C    5.0198587405   4.7527290680  -0.6600880795
H    1.5701819213  -3.9760478021   2.2626477867
H    5.1477568188  -1.9399231897   1.0619789239
H    3.9868683360  -4.0058478831   1.7881162648
H   -3.9623423618   0.9999717138   1.0136558579
H   -3.5669232404   2.5091142102  -1.6586182946
H   -0.9888374804  -0.0197761992  -1.8930981856
H   -1.0084655502   4.0339282315   1.4290746284
H   -5.3520740837  -0.8852851123   0.2519960393
H   -4.5746772171   4.7283560681  -1.9175107635
H   -2.3743833160  -1.9142756665  -2.6454786081
H   -2.0236341079   6.2567896400   1.1620625605
H   -4.5642666650  -2.3423944232  -1.5840209876
H   -3.8122392159   6.6161818861  -0.5106768064
H   -3.4570955457  -4.7143432151  -0.1059265395
H    2.5781948175   2.9535590593  -3.2949353937
H   -4.2742069784  -1.3873889807   2.8306314118
H   -3.9803670088  -2.7492943809   3.9294960432
H   -5.5813701673  -2.5317987466   3.1958442190
H    2.3387601451  -1.5120709420  -3.0012643227
H    0.7264159645  -1.1706306146  -3.6580422403
H    1.0158181627  -1.1008823386  -1.8982319281
H    0.9614785582  -4.9452889545  -0.9766563360
H    0.4818881089  -3.6102747055  -2.0396574221
H    0.2622257806  -5.2878839209  -2.5731386687
H    5.9601079231   4.2114914868  -0.5544718188
H    4.5252410989   4.8034970434   0.3101929421
H    5.2254979353   5.7612593327  -1.0096898804
*