! 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    0.6366442628  -1.9255868635  -0.6392080770
O   -2.9292974837   2.2339900511  -0.9115236175
O   -0.3473369992  -2.7460447014   1.2011621847
O   -0.1291284196   1.1827327572  -2.4187975048
N   -0.7514301473   0.3377876031  -0.4027782904
N    1.3566269375   1.3399435493  -0.7184324717
N    3.5397901538   1.6143005601  -0.6822427172
C   -0.3338712166  -0.3603088402   0.8082161532
C   -1.3052629052  -0.1972774420   1.9703155251
C   -2.0609833570  -0.0299597931  -0.9431150942
C   -0.0370666668  -1.8253310224   0.4922869676
C    0.1016033588   0.9498493091  -1.2542563444
C   -1.4418275081   1.2423921860   2.4365026553
C   -3.1251649310   0.9397715888  -0.5799017711
C    1.1637903435  -3.1973468345  -1.0513544043
C    2.6587383330  -3.2708008241  -0.8244204210
C   -4.3199579785   0.7983483672   0.0411840907
C    3.1136800584  -3.1675963829   0.6330641183
C    1.6405717132   2.0446761818   0.4301580322
C    2.5416225779   1.1239676798  -1.3538388603
C   -4.8985305991   2.1032527814   0.0984956053
C   -4.0067552432   2.9315548183  -0.4894169372
C    2.9902787329   2.2017169587   0.4268006660
C    3.0967074823  -1.7793028714   1.1933400692
C    2.5862032269  -1.4273180175   2.3683292174
H    0.6286158354   0.0392061663   1.1335042773
H   -2.2842152745  -0.6110364247   1.7227789548
H   -0.9264703495  -0.8003130594   2.7959092323
H   -2.3509044418  -1.0109668165  -0.5647948449
H   -1.9863836874  -0.1362754727  -2.0256593968
H   -0.4974035496   1.6242397808   2.8279919630
H   -1.7742348004   1.9140882911   1.6454888897
H   -2.1727636448   1.3088840316   3.2422151745
H    0.9400457162  -3.2768894716  -2.1148674541
H    0.6477727255  -4.0082500528  -0.5369250825
H    3.1656765804  -2.5113395837  -1.4265598592
H    2.9749797415  -4.2357072310  -1.2287677572
H   -4.7371811662  -0.1209378977   0.4211088974
H    4.1476113431  -3.5259461333   0.6746088743
H    2.5314804019  -3.8435115862   1.2653406706
H    0.8783870598   2.4029496042   1.1008467130
H    2.6026656931   0.5862874134  -2.2871234570
H   -5.8477404709   2.3818410881   0.5268906171
H   -3.9983745645   3.9936919528  -0.6751443975
H    3.5934017869   2.7145661278   1.1593850609
H    3.5840620226  -1.0191556425   0.5869320854
H    2.6560961816  -0.4081481716   2.7286979354
H    2.0930480226  -2.1399073818   3.0199722922
*