! 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    0.6055197736  -1.7782800102   0.3907082776
O   -2.5250084639   0.1901737991  -1.4930430430
O    0.2588664208  -0.7804714478  -1.5720857782
O   -0.4613892415   3.8026021848  -0.6977416757
N   -0.1875347789   1.6173110654  -0.1383741349
N    1.5055118090   2.8295953445  -1.2423584603
N    3.4177064917   3.7431617425  -1.8393733781
C    0.7205881994   0.5878801977   0.3548355559
C    0.7271080906   0.4949891194   1.8828935312
C   -1.5829652869   1.5197183146   0.2984591200
C    0.4720892418  -0.7267382488  -0.3866284863
C    0.2093954225   2.7934774187  -0.6712791658
C    1.0397290016   1.8308812909   2.5383683464
C   -2.2348683313   0.2770606028  -0.1768257648
C    0.4337428216  -3.0814080504  -0.1888981816
C    0.4905989960  -4.0965537768   0.9284365741
C   -2.6110907167  -0.8630075916   0.4529076593
C   -0.6366782138  -3.9497123226   1.9512014986
C    2.1122852521   1.9364294150  -2.1012853706
C    2.3376035526   3.9060489524  -1.1396167529
C   -3.1618038414  -1.7135609539  -0.5524731423
C   -3.0734486178  -1.0202214933  -1.7106663670
C    3.2846402909   2.5235502700  -2.4520912437
C   -0.5968689403  -5.0311270165   2.9827436930
C   -0.4182064603  -4.8353674355   4.2837083689
H    1.7378000686   0.8674371603   0.0690270039
H   -0.2124830838   0.0925349416   2.2671669527
H    1.4983400724  -0.2226881980   2.1632121393
H   -2.1193967008   2.3919154692  -0.0697978400
H   -1.6468415019   1.5568262840   1.3873505992
H    1.9800046839   2.2471124206   2.1707283493
H    0.2605753705   2.5774856333   2.3770265544
H    1.1417640524   1.7058233945   3.6164050533
H    1.2268795702  -3.2624637504  -0.9177816310
H   -0.5249845794  -3.1267021251  -0.7111742954
H    1.4615974183  -4.0464538589   1.4287401806
H    0.4364965149  -5.0831483175   0.4598803807
H   -2.5078564278  -1.0740010962   1.5054930833
H   -1.5961491737  -3.9907079741   1.4233878497
H   -0.5839752611  -2.9738943704   2.4389025862
H    1.6503942960   1.0132090327  -2.4060128013
H    2.0984045560   4.7585709035  -0.5233404243
H   -3.5671001090  -2.7045669047  -0.4274567131
H   -3.3604227781  -1.2459309987  -2.7254987022
H    4.0364250581   2.1357279262  -3.1214479896
H   -0.7136998175  -6.0479274480   2.6153143237
H   -0.3868314594  -5.6621172840   4.9824379470
H   -0.2887573578  -3.8425487399   4.7009181039
*