! 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    0.0258999396  -3.0687622655  -0.4720139002
O    3.7659856204  -0.2307281720  -1.1785719793
O    0.0260326428  -0.1542615450  -0.9337757460
O    1.2928765705  -0.4871071980  -2.7633920193
O   -0.9138656193  -3.0682522813   3.9949402527
O    1.2851877348   2.3030189692   1.6705436081
O   -4.0760240375  -4.3754989245   0.8540074986
O    3.3102723066   4.1753981592  -2.0744816403
N   -0.5302682039   0.8989096989  -1.6383081431
N   -0.4002939409  -3.0347806087   1.7717586505
N    2.5578837421   1.0188070986   0.2852283548
N   -2.0026021547  -3.7019524630   0.1724328578
N    3.5861052771   1.9538994891  -1.6200953512
C    1.8546057132  -1.6312240422  -0.7771756305
C   -1.4139581902   1.5396013222  -0.9804404270
C   -1.9599519520   1.2052666722   0.3507197943
C   -1.9063124476   2.7606010903  -1.6547620105
C    1.3466767558  -2.7947854632  -0.2282149747
C    3.2162659227  -1.3582677246  -0.6221345323
C    2.1669980187  -3.6953775478   0.4359245627
C    4.0425055847  -2.2254260360   0.0586807422
C    3.5107033547  -3.4027776075   0.5712295099
C    1.0329680581  -0.7185320066  -1.6189530614
C   -1.9608637285   2.1842159119   1.3426037838
C   -1.0553860437   3.5084202082  -2.4703104554
C   -2.5233225123  -0.0409170305   0.6132151628
C   -3.2260179420   3.1766437149  -1.4844511640
C   -2.4950414072   1.9114647953   2.5917284630
C   -1.5204861654   4.6473609980  -3.1065778029
C   -3.0828175360  -0.2987092099   1.8552913805
C   -3.6906224457   4.3120584540  -2.1310261293
C   -3.0592274042   0.6699480522   2.8488719201
C   -2.8394521515   5.0507050874  -2.9410108967
C   -0.8187830815  -3.2756930557   0.5543213474
C    3.2769167939   0.9703186939  -0.8078812398
C   -1.2692693137  -3.2903591737   2.7413597543
C    2.0330868366   2.1995652884   0.5874561919
C   -2.8605073344  -3.9514926747   1.1532584761
C    3.0633433423   3.1324091295  -1.3016029046
C   -2.5430154921  -3.7819850862   2.4956578372
C    2.2465239256   3.3265457930  -0.1925527528
C    0.3903589024  -2.5566201310   4.2518957903
C    1.0595950770   1.1295699673   2.4509460152
C   -4.4294684220  -4.5306559641  -0.5174544549
C    4.1206521730   3.9957439003  -3.2323948119
H    1.7648059464  -4.6176953097   0.8312177624
H    5.0918831838  -1.9910540460   0.1775042479
H    4.1575924016  -4.0981111251   1.0884817581
H   -1.5401177725   3.1609788972   1.1421726852
H   -0.0239186110   3.2052436143  -2.5928791855
H   -2.5599123960  -0.7955076442  -0.1618774469
H   -3.9005631509   2.6083950942  -0.8569424457
H   -2.4787814094   2.6728663087   3.3605205845
H   -0.8492964615   5.2259706318  -3.7276904175
H   -3.5512081469  -1.2539654016   2.0481947771
H   -4.7195436274   4.6199100968  -1.9993272964
H   -3.4924998918   0.4604601623   3.8183129592
H   -3.2004943943   5.9419394338  -3.4376725089
H   -3.2476262800  -3.9902011467   3.2877451962
H    1.8114406498   4.2873087668   0.0413429972
H    0.4687649580  -2.4813999933   5.3333879203
H    0.5297009806  -1.5677111232   3.8131736501
H    1.1692811872  -3.2213123405   3.8784525843
H    1.9950696673   0.7282101782   2.8420988755
H    0.5473266962   0.3562273775   1.8787726068
H    0.4315268070   1.4433731459   3.2800458825
H   -5.4596319719  -4.8772941282  -0.5169716085
H   -3.8022808335  -5.2693856926  -1.0166104801
H   -4.3695987734  -3.5862705579  -1.0592426276
H    3.6810437529   3.2792862983  -3.9266102598
H    5.1290251861   3.6712610837  -2.9749428875
H    4.1702859089   4.9711664295  -3.7094339917
*