! 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   -0.0838344046   0.0538957548   2.7616109952
O    3.2528454633  -1.6946242780  -0.2411028152
O   -0.5719653001  -1.0246059482   0.2708423648
O    1.0338821084  -0.2422264959  -1.0861958089
O    0.1919128179   3.4570223533  -0.2726041472
O    4.5622924730  -0.3575696821  -4.3518611984
O   -3.8654673315   2.2159807087   1.6084535356
O    5.0219875226   2.4764091305  -0.6941433601
N   -1.5121101205  -0.4170453345  -0.5400506022
N    0.1150217801   1.7791649701   1.2779197202
N    3.9204387833  -1.0623096979  -2.2759385808
N   -1.9460855758   1.1479055748   2.2366752016
N    4.1663854724   0.3796732989  -0.4254479667
C    1.5557333470  -0.8089999569   1.1765927679
C   -2.6592408820  -0.9651799052  -0.4556758030
C   -2.9853635874  -2.1794483019   0.3298116304
C   -3.7312385150  -0.2994471163  -1.2244231248
C    1.1570471915  -0.4393609558   2.4676139692
C    2.8413668221  -1.3250419267   1.0159693254
C    2.0040542248  -0.6172369223   3.5473353093
C    3.6844289950  -1.5353101662   2.0887359767
C    3.2536387374  -1.1841261559   3.3565965108
C    0.6862055676  -0.6372901476  -0.0120128673
C   -3.4575270235  -3.3001127742  -0.3504702012
C   -5.0638331438  -0.4745851957  -0.8548959835
C   -2.8536576557  -2.2210396533   1.7155206172
C   -3.4279620044   0.5507698162  -2.2907733643
C   -3.7779672735  -4.4557338617   0.3454036742
C   -6.0747567425   0.1883532010  -1.5359603528
C   -3.1921868195  -3.3739998857   2.4087023896
C   -4.4395877399   1.2027976419  -2.9728652397
C   -3.6484436065  -4.4935765480   1.7270344222
C   -5.7664564485   1.0256504141  -2.5969553329
C   -0.6498238383   1.0482700667   2.0504531625
C    3.8043230160  -0.7355367599  -1.0097841756
C   -0.5106619986   2.7010378099   0.5517388466
C    4.4224072792  -0.1172653941  -3.0592173713
C   -2.5560988418   2.0745554199   1.5069102264
C    4.6630227080   1.3159423852  -1.2216326600
C   -1.8800839295   2.9033502865   0.6217500747
C    4.8106432136   1.1326325067  -2.5879136183
C    1.6049020854   3.2764609763  -0.3332941348
C    4.1465909911  -1.6200614222  -4.8626125711
C   -4.5867982899   1.3546789018   2.4805986266
C    5.0097551762   2.6073344125   0.7252398546
H    1.6768120730  -0.3209211941   4.5350404048
H    4.6656048917  -1.9617716408   1.9302250571
H    3.9057747609  -1.3352038716   4.2059959200
H   -3.5708536976  -3.2728922957  -1.4271476970
H   -5.3215374310  -1.1227859312  -0.0274999663
H   -2.5103648171  -1.3509955031   2.2589330553
H   -2.3984351072   0.6925075160  -2.5906867450
H   -4.1353183300  -5.3240579976  -0.1923255607
H   -7.1044238253   0.0476889887  -1.2343981283
H   -3.0965272271  -3.3953692079   3.4864324098
H   -4.1937452296   1.8503862992  -3.8044131703
H   -3.9069044984  -5.3923628937   2.2716588673
H   -6.5555011838   1.5374594340  -3.1325374762
H   -2.3888996208   3.6384805696   0.0156377927
H    5.2087766893   1.8977773797  -3.2383472337
H    2.0761593649   3.5571616347   0.6090222222
H    1.9532188744   3.9414962489  -1.1194365922
H    1.8662746447   2.2494843772  -0.5818505066
H    4.3346958356  -1.5798659258  -5.9325795782
H    3.0841591821  -1.7955939499  -4.6920339187
H    4.7185326044  -2.4409044091  -4.4292533694
H   -4.2906381816   1.4915176114   3.5212932969
H   -4.4644237374   0.3045597619   2.2138059405
H   -5.6324156086   1.6295750832   2.3676455314
H    4.0504530788   2.3322074827   1.1612637859
H    5.2166689640   3.6550649988   0.9279296618
H    5.7873798673   1.9933064998   1.1824211863
*