! 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    2.2728029650   0.8980220597  -1.3168671888
O   -2.2798223891   1.5692069983   0.1825534951
O   -0.5469197658  -0.2619897449   1.2886222667
O    5.3070818827  -2.1004122424   0.1212010638
O   -5.4465893436  -1.3986284985   1.3867365557
O    3.0495891969   0.5724255933   3.1721079304
O   -2.8502479557  -2.1619676060  -2.3852653628
O    0.5697991564  -1.1727511329  -0.4117911944
N    3.7879803684  -0.5643945373  -0.6175794500
N   -3.8573579365   0.1223154552   0.7734238654
N    2.6333794661   0.7889632963   0.9344845573
N   -2.5410889404  -0.2665951857  -1.1466925422
C    0.0060603830   1.1371373107  -0.5019165147
C    1.1331964709   1.6375180555  -1.1595733608
C   -1.1403712886   1.9360065683  -0.4832605217
C    1.1293693110   2.8892320018  -1.7494855646
C   -1.1655184141   3.1770390237  -1.0947323926
C   -0.0251251596   3.6521382503  -1.7191083245
C    0.0430006918  -0.2203582576   0.1052072856
C    2.9177500665   0.3545739733  -0.2704389065
C   -2.9126226726   0.4155320408  -0.0902699172
C    4.4290251581  -1.1491199871   0.3853244654
C   -4.4892901068  -1.0237059462   0.5565737190
C    3.2860472576   0.1949812268   1.9280140429
C   -3.1798027562  -1.4143926696  -1.3479006022
C    4.2135563415  -0.8139713713   1.7165604552
C   -4.1857288230  -1.8654034974  -0.5066754184
C    5.5137627637  -2.4823888734  -1.2355684301
C   -5.7534126414  -0.5647032951   2.4997897538
C    2.0929160329   1.6005946506   3.4082203620
C   -1.8198678120  -1.7085485616  -3.2592727648
H    2.0241518771   3.2538466842  -2.2359476943
H   -2.0738989164   3.7641285416  -1.0746388215
H   -0.0374804988   4.6259427605  -2.1894369842
H    4.7319972248  -1.3033828033   2.5284433001
H   -4.6971841970  -2.8035267577  -0.6666966983
H   -0.5178943073  -1.1648795597   1.6428615817
H    5.9147487915  -1.6611307317  -1.8300801575
H    6.2408176477  -3.2898592504  -1.2054715768
H    4.5954345186  -2.8439504203  -1.6988707813
H   -6.1201556419   0.4123312053   2.1842602747
H   -6.5386069898  -1.0815013668   3.0457060600
H   -4.8919075234  -0.4290005995   3.1540494814
H    2.4074529927   2.5506400240   2.9751116872
H    1.1096677589   1.3378311450   3.0182013528
H    2.0346252845   1.7038802933   4.4888530403
H   -1.7035634295  -2.4906759346  -4.0052716605
H   -2.0954471874  -0.7781593419  -3.7564801654
H   -0.8752473305  -1.5680701659  -2.7346572057
*