! 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    0.5761770469  -1.2502187212   1.3314718337
O   -2.3071093856  -0.5904105158   0.3268733996
O    0.7601735246  -0.5019168623  -0.7614552077
O   -0.2958585604   2.3759323557  -2.2448072162
N   -0.3231015223   1.9003752372  -0.0168266078
N    1.6518742096   2.5602004311  -1.0982886753
N    3.7551724269   2.6695649428  -1.7317049994
C    0.3968618063   1.1027171105   0.9765417965
C   -0.1972251045   1.1985435547   2.3779095947
C   -1.7787596359   1.7404550380  -0.0811491967
C    0.5790156598  -0.3088303409   0.4145476982
C    0.2706703725   2.2531170995  -1.1846413020
C   -0.2501244145   2.6297634762   2.8899055160
C   -2.2330412304   0.4150341027  -0.5791110295
C    0.6983884760  -2.6116977041   0.8860682799
C    0.4127981424  -3.5178269884   2.0625187351
C   -2.5580558696  -0.0557940201  -1.8065497466
C    0.2923520997  -4.9766119641   1.6069354567
C    2.2940429825   3.3540692571  -0.1737143315
C    2.5830460938   2.1888615636  -2.0185641944
C   -2.8442054601  -1.4447651408  -1.6438429703
C   -2.6695395312  -1.7110929967  -0.3296770358
C    3.5860943925   3.4079951738  -0.5891299890
C   -0.9806043071  -5.2233580075   0.8595438273
C   -1.0753459929  -5.4604302048  -0.4433694826
H    1.4157359225   1.4898808587   1.0590909034
H   -1.1821464033   0.7331559018   2.4327162887
H    0.4440818773   0.6161120188   3.0398663682
H   -2.1785099996   2.5220453760  -0.7226627956
H   -2.1860928865   1.9296746971   0.9117806409
H   -0.8972713914   3.2725591632   2.2919025105
H   -0.6295305893   2.6497896700   3.9116457929
H    0.7427407080   3.0834943359   2.9039036306
H    1.7063786744  -2.7806950264   0.4991644595
H   -0.0075086857  -2.7916458967   0.0721695701
H   -0.5164210075  -3.2104877025   2.5513619725
H    1.2092376012  -3.4282080598   2.8045198852
H   -2.5781666605   0.5131754549  -2.7215925820
H    0.3227409156  -5.6180732219   2.4911672776
H    1.1551933056  -5.2499411899   0.9927620143
H    1.7802864054   3.8274186899   0.6462243720
H    2.3402608562   1.5501813736  -2.8531955113
H   -3.1403659024  -2.1479045194  -2.4054161622
H   -2.7811028772  -2.6059370261   0.2616308925
H    4.4021000605   3.9448712294  -0.1314717119
H   -1.8916960259  -5.1695541376   1.4506767049
H   -2.0345558924  -5.6089898817  -0.9232686390
H   -0.1999084783  -5.5217072040  -1.0805874388
*