! 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    3.8944618154   1.0924532798  -0.9002616348
O    1.3482869459   1.8748123347   0.6828231648
O    3.5150817941  -0.1977944464   0.8805116779
N    0.7677740373  -0.1811508491   0.0089404548
C    1.9000784043  -0.1508745076  -0.9166023588
C   -0.1975211363  -1.2289736535  -0.0678420491
C   -1.1397387702  -1.1981284700  -1.1029989923
C   -0.1744137246  -2.2655577508   0.8696107490
C    0.5743167281   0.9306698488   0.7619682979
C   -0.6314128674   0.9847208970   1.6777166899
C    2.1758917688  -1.5081445262  -1.5530401679
C    3.1644686475   0.2617888110  -0.1764458554
C   -2.0740290797  -2.2240931529  -1.1789156244
C   -1.1327170377  -3.2712927076   0.7635765437
C   -1.8658383927   1.4312455865   0.9334671984
C   -1.1549572547  -0.0982949010  -2.1201677103
C    0.8174156792  -2.3066147683   1.9928258950
C   -2.0740605536  -3.2529971314  -0.2509909086
C   -2.9738798228   0.5972533105   0.8325245391
C   -1.9077792731   2.6825089345   0.3207824776
C   -4.1005591515   0.9993534761   0.1289415891
C   -3.0321384086   3.0852472620  -0.3847308118
C   -4.1316476370   2.2427678222  -0.4857031047
C    5.1639950054   1.4764485540  -0.3734568000
H    1.7089689185   0.5778536378  -1.7095757301
H   -0.3917673203   1.6986058206   2.4674138552
H   -0.8170163940   0.0247149644   2.1577601699
H    2.3747311563  -2.2761820670  -0.8061017549
H    1.3494461353  -1.8412382999  -2.1781523192
H    3.0516910015  -1.4302570984  -2.1978680470
H   -2.8144746480  -2.2110072875  -1.9693451245
H   -1.1325741331  -4.0807181083   1.4837951526
H   -0.3742579289  -0.2348059867  -2.8730521962
H   -2.1060602825  -0.0776796746  -2.6502304479
H   -1.0091193735   0.8860191108  -1.6765539839
H    1.0641649263  -3.3359429551   2.2525357624
H    1.7430796357  -1.7858456573   1.7598095627
H    0.4082419453  -1.8443482358   2.8952335110
H   -2.8099283008  -4.0440694688  -0.3203355517
H   -2.9557674960  -0.3786105788   1.3028547510
H   -1.0565587141   3.3492590998   0.3935560682
H   -4.9538289508   0.3366768377   0.0588111675
H   -3.0496298401   4.0598876904  -0.8557935247
H   -5.0092183406   2.5564096863  -1.0365710639
H    5.0582696904   2.0069703626   0.5729690019
H    5.6031579394   2.1443847844  -1.1094047872
H    5.8184521946   0.6157392051  -0.2344053269
*