! 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    3.8993240379   0.3648553154   1.4204158572
O    1.2981426005   0.3628951989   0.6121128679
N    2.2688798963  -1.6578712943  -0.0329206091
N    2.6226521791  -2.1704013679   1.1506569502
N    2.2661442635  -3.8054031414  -0.3310189815
C    3.8217514386   1.8279166003  -0.4764684669
C    3.6130722261   0.3909122537   0.0497841226
C    2.2289340972  -0.2186394576  -0.2411347638
C    5.2996864893   2.1771767589  -0.2631845405
C    3.5298973031   1.8775104490  -1.9773857948
C    2.9634421815   2.8710879642   0.2421481044
C   -0.0345707867   0.2887253982   0.3660958212
C    2.0656642965  -2.6471499478  -0.9080057749
C   -0.6206142505  -0.3896213653  -0.6947694122
C   -0.8417387834   0.9735874760   1.2714509075
C    2.6036387050  -3.4585998971   0.9262384713
C   -2.8253614302   0.2965291632   0.0590968721
C   -2.0024933266  -0.3812665807  -0.8345246986
C   -2.2134805259   0.9776960077   1.1145202145
C   -4.2927900944   0.2984316096  -0.0990372690
C   -5.0322496368   1.4621456440   0.1201403645
C   -4.9751030377  -0.8623177581  -0.4676190504
C   -6.4116011119   1.4649550040  -0.0239273806
C   -6.3546886301  -0.8596256039  -0.6112329744
C   -7.0790808084   0.3038157960  -0.3896281289
H    4.3162404334  -0.2435269030  -0.5148744638
H    1.9782238187  -0.0803159486  -1.2969296321
H    5.5658688222   2.2164910673   0.7931101051
H    5.9590585604   1.4523615725  -0.7471589317
H    5.5215959917   3.1563873177  -0.6918280842
H    4.0781159921   1.1095000986  -2.5289574317
H    3.8303860307   2.8439175088  -2.3859616826
H    2.4686678794   1.7621776285  -2.2078247871
H    1.9020777471   2.7774165573   0.0133734080
H    3.2678875564   3.8721857282  -0.0715107874
H    3.0785375645   2.8233112155   1.3252266200
H    3.7831719825  -0.5377040979   1.7488376011
H    1.7845307301  -2.4782313934  -1.9360472802
H   -0.0405110526  -0.9213970493  -1.4348622123
H   -0.3857962655   1.4990066478   2.1012073163
H    2.8431643161  -4.1751719426   1.6961916375
H   -2.4350930783  -0.9050289918  -1.6778047664
H   -2.8180738815   1.5055690768   1.8414083148
H   -4.5248207762   2.3815037966   0.3861412396
H   -4.4268925531  -1.7837564576  -0.6221069281
H   -6.9651542954   2.3800491383   0.1434650141
H   -6.8656602260  -1.7727803798  -0.8885646644
H   -8.1557171371   0.3055048620  -0.5002622617
*