Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3120. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\kk2311\Desktop\CN\opt\KK_CN_opt1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity int=ultrafine scf= conver=9 ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; --------- KK_CN_MOs --------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.02157 1.8447 0. H -0.65802 2.35049 0.89495 H -0.65802 2.35049 -0.89495 H -2.11113 1.82655 0. C -1.02157 -0.29384 -1.23745 C -1.02157 -0.29384 1.23745 H -0.64884 -1.31777 -1.23351 H -2.11108 -0.28907 -1.21617 H -0.66169 0.23607 -2.11993 H -2.11108 -0.28907 1.21617 H -0.64884 -1.31777 1.23351 H -0.66169 0.23607 2.11993 C 1.00676 0.45761 0. H 1.32678 1.00851 -0.88877 H 1.32678 1.00851 0.88877 N -0.51914 0.41905 0. C 1.58119 -0.88453 0. N 2.01592 -1.95957 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021570 1.844702 0.000000 2 1 0 -0.658022 2.350494 0.894947 3 1 0 -0.658022 2.350494 -0.894947 4 1 0 -2.111126 1.826548 0.000000 5 6 0 -1.021570 -0.293839 -1.237446 6 6 0 -1.021570 -0.293839 1.237446 7 1 0 -0.648841 -1.317773 -1.233510 8 1 0 -2.111085 -0.289074 -1.216168 9 1 0 -0.661687 0.236071 -2.119932 10 1 0 -2.111085 -0.289074 1.216168 11 1 0 -0.648841 -1.317773 1.233510 12 1 0 -0.661687 0.236071 2.119932 13 6 0 1.006758 0.457607 0.000000 14 1 0 1.326781 1.008511 -0.888768 15 1 0 1.326781 1.008511 0.888768 16 7 0 -0.519141 0.419052 0.000000 17 6 0 1.581185 -0.884530 0.000000 18 7 0 2.015917 -1.959567 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090377 0.000000 3 H 1.090377 1.789894 0.000000 4 H 1.089707 1.785206 1.785206 0.000000 5 C 2.470755 3.416396 2.691091 2.685972 0.000000 6 C 2.470755 2.691091 3.416396 2.685972 2.474891 7 H 3.414926 4.241060 3.683869 3.680568 1.089671 8 H 2.686839 3.679064 3.030163 2.440270 1.089733 9 H 2.685390 3.682430 2.443642 3.020695 1.090460 10 H 2.686839 3.030163 3.679064 2.440270 2.684638 11 H 3.414926 3.683869 4.241060 3.680568 2.700553 12 H 2.685390 2.443642 3.682430 3.020695 3.417939 13 C 2.457264 2.674966 2.674966 3.405172 2.491999 14 H 2.646483 2.986971 2.395913 3.643939 2.707849 15 H 2.646483 2.395913 2.986971 3.643939 3.425150 16 N 1.511592 2.133233 2.133233 2.124961 1.513909 17 C 3.771345 4.034892 4.034892 4.580732 2.941857 18 N 4.868140 5.150485 5.150485 5.600638 3.678620 6 7 8 9 10 6 C 0.000000 7 H 2.700553 0.000000 8 H 2.684638 1.787926 0.000000 9 H 3.417939 1.788949 1.786986 0.000000 10 H 1.089733 3.032705 2.432335 3.675063 0.000000 11 H 1.089671 2.467019 3.032705 3.695966 1.787926 12 H 1.090460 3.695966 3.675063 4.239864 1.786986 13 C 2.491999 2.722963 3.428927 2.706825 3.428927 14 H 3.425150 3.071404 3.689151 2.463013 4.234784 15 H 2.707849 3.717356 4.234784 3.688217 3.689151 16 N 1.513909 2.134228 2.124804 2.132584 2.124804 17 C 2.941857 2.585007 3.932746 3.283342 3.932746 18 N 3.678620 3.005724 4.615382 4.060111 4.615382 11 12 13 14 15 11 H 0.000000 12 H 1.788949 0.000000 13 C 2.722963 2.706825 0.000000 14 H 3.717356 3.688217 1.093534 0.000000 15 H 3.071404 2.463013 1.093534 1.777535 0.000000 16 N 2.134228 2.132584 1.526386 2.131853 2.131853 17 C 2.585007 3.283342 1.459896 2.106711 2.106711 18 N 3.005724 4.060111 2.619376 3.174004 3.174004 16 17 18 16 N 0.000000 17 C 2.471982 0.000000 18 N 3.476255 1.159610 0.000000 Stoichiometry C5H11N2(1+) Framework group CS[SG(C3HN2),X(C2H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021570 1.844702 0.000000 2 1 0 -0.658022 2.350494 0.894947 3 1 0 -0.658022 2.350494 -0.894947 4 1 0 -2.111126 1.826548 0.000000 5 6 0 -1.021570 -0.293839 -1.237446 6 6 0 -1.021570 -0.293839 1.237446 7 1 0 -0.648841 -1.317773 -1.233510 8 1 0 -2.111085 -0.289074 -1.216168 9 1 0 -0.661687 0.236071 -2.119932 10 1 0 -2.111085 -0.289074 1.216168 11 1 0 -0.648841 -1.317773 1.233510 12 1 0 -0.661687 0.236071 2.119932 13 6 0 1.006758 0.457607 0.000000 14 1 0 1.326781 1.008511 -0.888768 15 1 0 1.326781 1.008511 0.888768 16 7 0 -0.519141 0.419052 0.000000 17 6 0 1.581185 -0.884530 0.000000 18 7 0 2.015917 -1.959567 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4766035 1.7564195 1.7396971 Standard basis: 6-31G(d,p) (6D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 61 symmetry adapted cartesian basis functions of A" symmetry. There are 99 symmetry adapted basis functions of A' symmetry. There are 61 symmetry adapted basis functions of A" symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9057914967 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.55D-03 NBF= 99 61 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 99 61 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=124719753. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393762167 A.U. after 15 cycles NFock= 15 Conv=0.51D-09 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.66835 -14.51515 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21469 -1.07876 -0.97239 Alpha occ. eigenvalues -- -0.94005 -0.93739 -0.83533 -0.74401 -0.72367 Alpha occ. eigenvalues -- -0.71781 -0.66917 -0.65224 -0.61722 -0.60855 Alpha occ. eigenvalues -- -0.60036 -0.59333 -0.59176 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18183 -0.14117 -0.12381 -0.08298 -0.07808 Alpha virt. eigenvalues -- -0.07107 -0.06115 -0.04149 -0.03692 -0.03558 Alpha virt. eigenvalues -- -0.02097 -0.02023 -0.01672 0.00412 0.01291 Alpha virt. eigenvalues -- 0.02380 0.03357 0.03897 0.17190 0.27894 Alpha virt. eigenvalues -- 0.27958 0.28843 0.29389 0.34991 0.36062 Alpha virt. eigenvalues -- 0.39367 0.41894 0.44265 0.47140 0.49042 Alpha virt. eigenvalues -- 0.51999 0.52642 0.54754 0.57855 0.58819 Alpha virt. eigenvalues -- 0.60939 0.61921 0.63651 0.64205 0.66895 Alpha virt. eigenvalues -- 0.68195 0.68247 0.69545 0.71482 0.72655 Alpha virt. eigenvalues -- 0.73281 0.74516 0.77622 0.77826 0.80149 Alpha virt. eigenvalues -- 0.81859 0.82387 0.99769 1.02748 1.09795 Alpha virt. eigenvalues -- 1.24653 1.25280 1.26100 1.26314 1.29063 Alpha virt. eigenvalues -- 1.30691 1.34489 1.37104 1.45171 1.52360 Alpha virt. eigenvalues -- 1.55027 1.60005 1.60936 1.61381 1.63369 Alpha virt. eigenvalues -- 1.65754 1.66702 1.68696 1.68960 1.76404 Alpha virt. eigenvalues -- 1.77187 1.81552 1.82005 1.82651 1.83825 Alpha virt. eigenvalues -- 1.86020 1.86803 1.89076 1.89090 1.90517 Alpha virt. eigenvalues -- 1.90877 1.92028 1.94658 1.97168 2.07532 Alpha virt. eigenvalues -- 2.10271 2.11241 2.16831 2.20412 2.21351 Alpha virt. eigenvalues -- 2.31451 2.38770 2.40795 2.43290 2.43651 Alpha virt. eigenvalues -- 2.45535 2.46556 2.47904 2.49433 2.53354 Alpha virt. eigenvalues -- 2.61615 2.65556 2.67042 2.67452 2.71159 Alpha virt. eigenvalues -- 2.71235 2.73172 2.76834 2.80023 2.94404 Alpha virt. eigenvalues -- 2.99814 3.03127 3.03351 3.15005 3.19421 Alpha virt. eigenvalues -- 3.20223 3.21973 3.22345 3.23270 3.29895 Alpha virt. eigenvalues -- 3.31094 3.90478 3.97323 4.09730 4.30694 Alpha virt. eigenvalues -- 4.32287 4.33552 4.54454 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.66835 -14.51515 -10.47139 -10.42987 -10.42456 1 1 C 1S -0.00001 0.00000 -0.00008 0.99301 0.00000 2 2S -0.00004 -0.00001 -0.00014 0.04999 0.00000 3 2PX 0.00009 0.00000 -0.00007 0.00036 0.00000 4 2PY -0.00026 0.00000 0.00003 -0.00085 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00015 6 3S -0.00008 -0.00002 0.00035 -0.01613 0.00000 7 3PX 0.00003 0.00001 0.00039 -0.00085 0.00000 8 3PY 0.00003 0.00001 0.00034 0.00136 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00159 10 4XX 0.00004 0.00001 0.00007 -0.00880 0.00000 11 4YY 0.00025 0.00000 -0.00008 -0.00893 0.00000 12 4ZZ 0.00001 0.00000 -0.00006 -0.00877 0.00000 13 4XY -0.00010 0.00000 -0.00001 0.00008 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00014 16 2 H 1S -0.00003 0.00000 -0.00001 -0.00001 0.00014 17 2S -0.00004 0.00000 -0.00039 0.00250 0.00071 18 3PX -0.00001 0.00000 -0.00004 0.00010 -0.00003 19 3PY 0.00005 0.00000 0.00001 0.00002 -0.00004 20 3PZ 0.00001 0.00000 0.00002 0.00016 0.00003 21 3 H 1S -0.00003 0.00000 -0.00001 -0.00001 -0.00014 22 2S -0.00004 0.00000 -0.00039 0.00250 -0.00071 23 3PX -0.00001 0.00000 -0.00004 0.00010 0.00003 24 3PY 0.00005 0.00000 0.00001 0.00002 0.00004 25 3PZ -0.00001 0.00000 -0.00002 -0.00016 0.00003 26 4 H 1S -0.00002 0.00000 0.00003 -0.00006 0.00000 27 2S -0.00003 0.00001 0.00016 0.00227 0.00000 28 3PX -0.00003 0.00000 -0.00001 -0.00017 0.00000 29 3PY 0.00005 0.00000 -0.00003 -0.00008 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 31 5 C 1S 0.00000 0.00000 -0.00020 -0.00098 0.70220 32 2S -0.00002 -0.00002 -0.00046 -0.00045 0.03555 33 2PX 0.00009 0.00000 -0.00016 0.00003 0.00018 34 2PY 0.00013 0.00000 -0.00005 -0.00015 0.00030 35 2PZ 0.00021 0.00000 0.00000 -0.00001 0.00061 36 3S -0.00024 0.00011 0.00171 0.00149 -0.01216 37 3PX -0.00001 0.00005 0.00147 -0.00033 0.00001 38 3PY -0.00003 -0.00001 0.00031 0.00153 0.00001 39 3PZ -0.00008 0.00002 0.00020 0.00015 -0.00158 40 4XX 0.00004 -0.00001 -0.00003 -0.00014 -0.00615 41 4YY 0.00007 -0.00001 -0.00018 -0.00001 -0.00615 42 4ZZ 0.00018 -0.00001 -0.00011 -0.00011 -0.00632 43 4XY 0.00005 0.00000 0.00005 0.00000 -0.00001 44 4XZ 0.00008 0.00000 0.00007 -0.00001 -0.00003 45 4YZ 0.00012 0.00000 0.00002 0.00008 -0.00004 46 6 C 1S 0.00000 0.00000 -0.00020 -0.00098 -0.70220 47 2S -0.00002 -0.00002 -0.00046 -0.00045 -0.03555 48 2PX 0.00009 0.00000 -0.00016 0.00003 -0.00018 49 2PY 0.00013 0.00000 -0.00005 -0.00015 -0.00030 50 2PZ -0.00021 0.00000 0.00000 0.00001 0.00061 51 3S -0.00024 0.00011 0.00171 0.00149 0.01216 52 3PX -0.00001 0.00005 0.00147 -0.00033 -0.00001 53 3PY -0.00003 -0.00001 0.00031 0.00153 -0.00001 54 3PZ 0.00008 -0.00002 -0.00020 -0.00015 -0.00158 55 4XX 0.00004 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0.27569 78 3PX 0.00817 79 3PY 0.00209 80 3PZ 0.00164 81 11 H 1S 0.52215 82 2S 0.26126 83 3PX 0.00280 84 3PY 0.00767 85 3PZ 0.00165 86 12 H 1S 0.52549 87 2S 0.27896 88 3PX 0.00261 89 3PY 0.00307 90 3PZ 0.00620 91 13 C 1S 1.99236 92 2S 0.69447 93 2PX 0.57983 94 2PY 0.72111 95 2PZ 0.78778 96 3S 0.55956 97 3PX 0.11825 98 3PY 0.25536 99 3PZ 0.36886 100 4XX 0.00082 101 4YY -0.00586 102 4ZZ -0.00826 103 4XY 0.00885 104 4XZ 0.00584 105 4YZ 0.00957 106 14 H 1S 0.51998 107 2S 0.24857 108 3PX 0.00215 109 3PY 0.00359 110 3PZ 0.00619 111 15 H 1S 0.51998 112 2S 0.24857 113 3PX 0.00215 114 3PY 0.00359 115 3PZ 0.00619 116 16 N 1S 1.99180 117 2S 0.78079 118 2PX 0.80193 119 2PY 0.82973 120 2PZ 0.83212 121 3S 0.89661 122 3PX 0.41114 123 3PY 0.42195 124 3PZ 0.42412 125 4XX -0.00130 126 4YY -0.00296 127 4ZZ -0.00294 128 4XY 0.00836 129 4XZ 0.00894 130 4YZ 0.01089 131 17 C 1S 1.99209 132 2S 0.72393 133 2PX 0.65004 134 2PY 0.77378 135 2PZ 0.60709 136 3S 0.33044 137 3PX 0.29411 138 3PY -0.05397 139 3PZ 0.33938 140 4XX -0.01872 141 4YY 0.01015 142 4ZZ -0.02719 143 4XY 0.01063 144 4XZ 0.00158 145 4YZ 0.01254 146 18 N 1S 1.99293 147 2S 0.85930 148 2PX 0.66608 149 2PY 0.90422 150 2PZ 0.65764 151 3S 1.18707 152 3PX 0.36381 153 3PY 0.40766 154 3PZ 0.37854 155 4XX -0.01785 156 4YY -0.01119 157 4ZZ -0.02106 158 4XY 0.01279 159 4XZ 0.00221 160 4YZ 0.01233 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926290 0.389360 0.389360 0.391931 -0.043511 -0.043511 2 H 0.389360 0.495963 -0.023095 -0.022245 0.003738 -0.002932 3 H 0.389360 -0.023095 0.495963 -0.022245 -0.002932 0.003738 4 H 0.391931 -0.022245 -0.022245 0.488266 -0.003010 -0.003010 5 C -0.043511 0.003738 -0.002932 -0.003010 4.953245 -0.044240 6 C -0.043511 -0.002932 0.003738 -0.003010 -0.044240 4.953245 7 H 0.003515 -0.000174 0.000025 -0.000007 0.387881 -0.002683 8 H -0.002941 0.000032 -0.000404 0.002966 0.389953 -0.003285 9 H -0.002728 0.000011 0.003107 -0.000379 0.388589 0.003663 10 H -0.002941 -0.000404 0.000032 0.002966 -0.003285 0.389953 11 H 0.003515 0.000025 -0.000174 -0.000007 -0.002683 0.387881 12 H -0.002728 0.003107 0.000011 -0.000379 0.003663 0.388589 13 C -0.045878 -0.003098 -0.003098 0.003615 -0.042356 -0.042356 14 H -0.002246 -0.000470 0.003454 -0.000018 -0.002918 0.003578 15 H -0.002246 0.003454 -0.000470 -0.000018 0.003578 -0.002918 16 N 0.234961 -0.028731 -0.028731 -0.028043 0.229814 0.229814 17 C 0.004181 0.000126 0.000126 -0.000216 -0.005727 -0.005727 18 N -0.000043 0.000001 0.000001 0.000000 -0.001584 -0.001584 7 8 9 10 11 12 1 C 0.003515 -0.002941 -0.002728 -0.002941 0.003515 -0.002728 2 H -0.000174 0.000032 0.000011 -0.000404 0.000025 0.003107 3 H 0.000025 -0.000404 0.003107 0.000032 -0.000174 0.000011 4 H -0.000007 0.002966 -0.000379 0.002966 -0.000007 -0.000379 5 C 0.387881 0.389953 0.388589 -0.003285 -0.002683 0.003663 6 C -0.002683 -0.003285 0.003663 0.389953 0.387881 0.388589 7 H 0.469174 -0.020524 -0.021643 -0.000363 0.002660 0.000029 8 H -0.020524 0.490771 -0.022774 0.003274 -0.000363 0.000030 9 H -0.021643 -0.022774 0.497752 0.000030 0.000029 -0.000188 10 H -0.000363 0.003274 0.000030 0.490771 -0.020524 -0.022774 11 H 0.002660 -0.000363 0.000029 -0.020524 0.469174 -0.021643 12 H 0.000029 0.000030 -0.000188 -0.022774 -0.021643 0.497752 13 C -0.006127 0.003877 -0.001305 0.003877 -0.006127 -0.001305 14 H -0.000257 -0.000047 0.003119 -0.000144 0.000103 0.000016 15 H 0.000103 -0.000144 0.000016 -0.000047 -0.000257 0.003119 16 N -0.027986 -0.028144 -0.029743 -0.028144 -0.027986 -0.029743 17 C 0.009687 0.000176 -0.001203 0.000176 0.009687 -0.001203 18 N 0.002228 0.000025 -0.000019 0.000025 0.002228 -0.000019 13 14 15 16 17 18 1 C -0.045878 -0.002246 -0.002246 0.234961 0.004181 -0.000043 2 H -0.003098 -0.000470 0.003454 -0.028731 0.000126 0.000001 3 H -0.003098 0.003454 -0.000470 -0.028731 0.000126 0.000001 4 H 0.003615 -0.000018 -0.000018 -0.028043 -0.000216 0.000000 5 C -0.042356 -0.002918 0.003578 0.229814 -0.005727 -0.001584 6 C -0.042356 0.003578 -0.002918 0.229814 -0.005727 -0.001584 7 H -0.006127 -0.000257 0.000103 -0.027986 0.009687 0.002228 8 H 0.003877 -0.000047 -0.000144 -0.028144 0.000176 0.000025 9 H -0.001305 0.003119 0.000016 -0.029743 -0.001203 -0.000019 10 H 0.003877 -0.000144 -0.000047 -0.028144 0.000176 0.000025 11 H -0.006127 0.000103 -0.000257 -0.027986 0.009687 0.002228 12 H -0.001305 0.000016 0.003119 -0.029743 -0.001203 -0.000019 13 C 5.056415 0.386242 0.386242 0.221242 0.258837 -0.080163 14 H 0.386242 0.471656 -0.020932 -0.031020 -0.029257 -0.000374 15 H 0.386242 -0.020932 0.471656 -0.031020 -0.029257 -0.000374 16 N 0.221242 -0.031020 -0.031020 6.853268 -0.037540 -0.001096 17 C 0.258837 -0.029257 -0.029257 -0.037540 4.680691 0.792316 18 N -0.080163 -0.000374 -0.000374 -0.001096 0.792316 6.682910 Mulliken charges: 1 1 C -0.194339 2 H 0.185331 3 H 0.185331 4 H 0.189832 5 C -0.208214 6 C -0.208214 7 H 0.204461 8 H 0.187523 9 H 0.183665 10 H 0.187523 11 H 0.204461 12 H 0.183665 13 C -0.088532 14 H 0.219514 15 H 0.219514 16 N -0.411171 17 C 0.354126 18 N -0.394477 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.366155 5 C 0.367435 6 C 0.367435 13 C 0.350497 16 N -0.411171 17 C 0.354126 18 N -0.394477 Electronic spatial extent (au): = 802.2020 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6588 Y= 4.4542 Z= 0.0000 Tot= 5.7642 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0208 YY= -38.5523 ZZ= -34.6166 XY= 3.8615 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3757 YY= -2.1557 ZZ= 1.7800 XY= 3.8615 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.8635 YYY= 24.6294 ZZZ= 0.0000 XYY= -15.9684 XXY= 14.3827 XXZ= 0.0000 XZZ= -5.0183 YZZ= 2.9729 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.0231 YYYY= -380.1906 ZZZZ= -178.0711 XXXY= 120.5870 XXXZ= 0.0000 YYYX= 119.2831 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -152.1865 XXZZ= -101.4406 YYZZ= -89.2340 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 38.9176 N-N= 3.159057914967D+02 E-N=-1.330070544781D+03 KE= 3.033943102296D+02 Symmetry A' KE= 2.542687146521D+02 Symmetry A" KE= 4.912559557748D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.668346 21.960815 2 O -14.515150 21.963301 3 O -10.471395 15.887315 4 O -10.429867 15.884224 5 O -10.424562 15.884853 6 O -10.424553 15.882890 7 O -10.403072 15.874281 8 O -1.214693 1.767794 9 O -1.078758 2.253434 10 O -0.972393 1.571611 11 O -0.940049 1.425665 12 O -0.937387 1.421667 13 O -0.835330 1.536409 14 O -0.744013 1.384176 15 O -0.723673 1.201485 16 O -0.717814 1.173986 17 O -0.669175 1.321402 18 O -0.652238 1.056792 19 O -0.617217 1.176984 20 O -0.608551 1.205917 21 O -0.600360 1.270114 22 O -0.593332 1.182103 23 O -0.591765 1.246118 24 O -0.591127 1.178289 25 O -0.525542 2.046961 26 O -0.508919 1.479378 27 O -0.500473 1.459192 28 V -0.181827 1.690791 29 V -0.141174 1.515207 30 V -0.123809 1.241565 31 V -0.082984 1.576915 32 V -0.078083 1.435676 33 V -0.071072 1.592543 34 V -0.061153 1.451639 35 V -0.041490 1.283486 36 V -0.036921 1.206017 37 V -0.035577 1.382400 38 V -0.020973 0.989755 39 V -0.020227 1.150781 40 V -0.016721 1.457039 41 V 0.004116 1.340225 42 V 0.012911 1.885271 43 V 0.023802 1.118491 44 V 0.033566 1.132114 45 V 0.038971 1.695148 46 V 0.171898 1.422220 47 V 0.278943 1.736709 48 V 0.279579 1.763268 49 V 0.288435 1.831289 50 V 0.293891 1.791343 51 V 0.349915 2.150549 52 V 0.360615 2.219568 53 V 0.393670 2.048295 54 V 0.418941 1.876422 55 V 0.442651 1.889620 56 V 0.471403 2.234113 57 V 0.490416 2.239958 58 V 0.519990 1.883232 59 V 0.526423 2.607555 60 V 0.547535 2.502449 61 V 0.578546 2.330545 62 V 0.588185 2.403334 63 V 0.609393 2.541821 64 V 0.619206 2.195034 65 V 0.636507 2.376510 66 V 0.642049 2.202809 67 V 0.668952 2.491274 68 V 0.681954 2.117064 69 V 0.682472 2.232086 70 V 0.695448 2.260503 71 V 0.714818 2.541010 72 V 0.726551 2.381185 73 V 0.732813 2.464281 74 V 0.745162 2.345333 75 V 0.776217 2.508598 76 V 0.778257 2.644776 77 V 0.801489 2.417136 78 V 0.818592 3.491327 79 V 0.823869 2.292964 80 V 0.997686 2.417544 81 V 1.027475 2.361953 82 V 1.097946 2.726162 83 V 1.246529 2.456831 84 V 1.252796 2.639726 85 V 1.261000 2.518041 86 V 1.263142 2.563663 87 V 1.290625 2.562851 88 V 1.306911 2.577454 89 V 1.344894 2.648050 90 V 1.371040 2.654103 91 V 1.451708 2.820342 92 V 1.523600 2.940759 93 V 1.550274 3.162098 94 V 1.600046 3.231469 95 V 1.609364 3.164519 96 V 1.613811 3.154800 97 V 1.633694 2.951247 98 V 1.657541 3.336627 99 V 1.667020 3.288860 100 V 1.686963 3.372936 101 V 1.689595 3.090543 102 V 1.764037 3.075191 103 V 1.771873 3.178107 104 V 1.815523 2.887068 105 V 1.820052 3.056592 106 V 1.826511 2.875394 107 V 1.838248 3.141116 108 V 1.860200 3.205427 109 V 1.868030 3.299432 110 V 1.890761 3.234050 111 V 1.890901 3.400492 112 V 1.905169 3.356761 113 V 1.908772 3.390471 114 V 1.920283 3.184957 115 V 1.946581 3.321940 116 V 1.971677 3.582568 117 V 2.075320 3.269920 118 V 2.102706 3.508263 119 V 2.112408 3.502428 120 V 2.168306 3.522484 121 V 2.204124 3.374109 122 V 2.213508 3.366030 123 V 2.314509 3.574154 124 V 2.387705 3.698790 125 V 2.407946 3.723022 126 V 2.432901 3.733711 127 V 2.436512 3.608455 128 V 2.455348 3.595560 129 V 2.465561 3.665221 130 V 2.479038 3.830062 131 V 2.494334 3.929281 132 V 2.533540 3.915128 133 V 2.616149 4.493562 134 V 2.655559 3.792794 135 V 2.670422 3.904554 136 V 2.674517 3.899413 137 V 2.711586 4.080486 138 V 2.712348 4.107257 139 V 2.731723 4.215242 140 V 2.768338 4.285477 141 V 2.800230 4.289722 142 V 2.944045 5.217771 143 V 2.998144 5.257726 144 V 3.031272 4.966989 145 V 3.033512 4.946361 146 V 3.150051 5.538976 147 V 3.194213 5.054458 148 V 3.202234 5.058141 149 V 3.219735 5.088173 150 V 3.223454 5.112083 151 V 3.232700 5.216228 152 V 3.298949 5.172237 153 V 3.310944 5.146324 154 V 3.904780 10.327482 155 V 3.973228 10.477861 156 V 4.097304 10.384611 157 V 4.306935 10.109481 158 V 4.322870 10.125467 159 V 4.335519 10.131170 160 V 4.544541 10.579274 Total kinetic energy from orbitals= 3.033943102296D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: KK_CN_MOs Storage needed: 77950 in NPA, 103219 in NBO ( 268433656 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99946 -10.30720 2 C 1 S Val( 2S) 1.11684 -0.49284 3 C 1 S Ryd( 3S) 0.00127 1.11984 4 C 1 S Ryd( 4S) 0.00001 4.12126 5 C 1 px Val( 2p) 1.23607 -0.31421 6 C 1 px Ryd( 3p) 0.00327 0.51234 7 C 1 py Val( 2p) 0.82961 -0.28128 8 C 1 py Ryd( 3p) 0.00337 0.40001 9 C 1 pz Val( 2p) 1.28864 -0.31675 10 C 1 pz Ryd( 3p) 0.00302 0.51321 11 C 1 dxy Ryd( 3d) 0.00059 1.94982 12 C 1 dxz Ryd( 3d) 0.00045 2.00770 13 C 1 dyz Ryd( 3d) 0.00066 2.16270 14 C 1 dx2y2 Ryd( 3d) 0.00111 2.17982 15 C 1 dz2 Ryd( 3d) 0.00092 2.16081 16 H 2 S Val( 1S) 0.72824 -0.10601 17 H 2 S Ryd( 2S) 0.00051 0.46551 18 H 2 px Ryd( 2p) 0.00008 2.21910 19 H 2 py Ryd( 2p) 0.00017 2.24750 20 H 2 pz Ryd( 2p) 0.00026 2.59769 21 H 3 S Val( 1S) 0.72824 -0.10601 22 H 3 S Ryd( 2S) 0.00051 0.46551 23 H 3 px Ryd( 2p) 0.00008 2.21910 24 H 3 py Ryd( 2p) 0.00017 2.24750 25 H 3 pz Ryd( 2p) 0.00026 2.59769 26 H 4 S Val( 1S) 0.72218 -0.10115 27 H 4 S Ryd( 2S) 0.00046 0.46223 28 H 4 px Ryd( 2p) 0.00039 2.82328 29 H 4 py Ryd( 2p) 0.00005 2.09593 30 H 4 pz Ryd( 2p) 0.00006 2.15937 31 C 5 S Cor( 1S) 1.99946 -10.30174 32 C 5 S Val( 2S) 1.11894 -0.48845 33 C 5 S Ryd( 3S) 0.00134 1.10038 34 C 5 S Ryd( 4S) 0.00001 4.12383 35 C 5 px Val( 2p) 1.23348 -0.30879 36 C 5 px Ryd( 3p) 0.00307 0.51021 37 C 5 py Val( 2p) 1.18348 -0.30329 38 C 5 py Ryd( 3p) 0.00319 0.49068 39 C 5 pz Val( 2p) 0.93852 -0.28516 40 C 5 pz Ryd( 3p) 0.00334 0.43146 41 C 5 dxy Ryd( 3d) 0.00050 2.00142 42 C 5 dxz Ryd( 3d) 0.00055 1.95003 43 C 5 dyz Ryd( 3d) 0.00097 2.07927 44 C 5 dx2y2 Ryd( 3d) 0.00084 2.29377 45 C 5 dz2 Ryd( 3d) 0.00085 2.14301 46 C 6 S Cor( 1S) 1.99946 -10.30174 47 C 6 S Val( 2S) 1.11894 -0.48845 48 C 6 S Ryd( 3S) 0.00134 1.10038 49 C 6 S Ryd( 4S) 0.00001 4.12383 50 C 6 px Val( 2p) 1.23348 -0.30879 51 C 6 px Ryd( 3p) 0.00307 0.51021 52 C 6 py Val( 2p) 1.18348 -0.30329 53 C 6 py Ryd( 3p) 0.00319 0.49068 54 C 6 pz Val( 2p) 0.93852 -0.28516 55 C 6 pz Ryd( 3p) 0.00334 0.43146 56 C 6 dxy Ryd( 3d) 0.00050 2.00142 57 C 6 dxz Ryd( 3d) 0.00055 1.95003 58 C 6 dyz Ryd( 3d) 0.00097 2.07927 59 C 6 dx2y2 Ryd( 3d) 0.00084 2.29377 60 C 6 dz2 Ryd( 3d) 0.00085 2.14301 61 H 7 S Val( 1S) 0.71681 -0.09015 62 H 7 S Ryd( 2S) 0.00062 0.50403 63 H 7 px Ryd( 2p) 0.00009 2.23710 64 H 7 py Ryd( 2p) 0.00037 2.75882 65 H 7 pz Ryd( 2p) 0.00005 2.11673 66 H 8 S Val( 1S) 0.72527 -0.09951 67 H 8 S Ryd( 2S) 0.00048 0.46685 68 H 8 px Ryd( 2p) 0.00039 2.82473 69 H 8 py Ryd( 2p) 0.00005 2.14868 70 H 8 pz Ryd( 2p) 0.00005 2.10636 71 H 9 S Val( 1S) 0.72951 -0.10256 72 H 9 S Ryd( 2S) 0.00050 0.46722 73 H 9 px Ryd( 2p) 0.00008 2.21969 74 H 9 py Ryd( 2p) 0.00010 2.28903 75 H 9 pz Ryd( 2p) 0.00033 2.56873 76 H 10 S Val( 1S) 0.72527 -0.09951 77 H 10 S Ryd( 2S) 0.00048 0.46685 78 H 10 px Ryd( 2p) 0.00039 2.82473 79 H 10 py Ryd( 2p) 0.00005 2.14868 80 H 10 pz Ryd( 2p) 0.00005 2.10636 81 H 11 S Val( 1S) 0.71681 -0.09015 82 H 11 S Ryd( 2S) 0.00062 0.50403 83 H 11 px Ryd( 2p) 0.00009 2.23710 84 H 11 py Ryd( 2p) 0.00037 2.75882 85 H 11 pz Ryd( 2p) 0.00005 2.11673 86 H 12 S Val( 1S) 0.72951 -0.10256 87 H 12 S Ryd( 2S) 0.00050 0.46722 88 H 12 px Ryd( 2p) 0.00008 2.21969 89 H 12 py Ryd( 2p) 0.00010 2.28903 90 H 12 pz Ryd( 2p) 0.00033 2.56873 91 C 13 S Cor( 1S) 1.99915 -10.34206 92 C 13 S Val( 2S) 1.05527 -0.47725 93 C 13 S Ryd( 3S) 0.00201 1.23119 94 C 13 S Ryd( 4S) 0.00004 4.18104 95 C 13 px Val( 2p) 0.81123 -0.30263 96 C 13 px Ryd( 3p) 0.00259 0.45069 97 C 13 py Val( 2p) 1.15685 -0.33122 98 C 13 py Ryd( 3p) 0.00257 0.47420 99 C 13 pz Val( 2p) 1.31920 -0.34818 100 C 13 pz Ryd( 3p) 0.00431 0.69614 101 C 13 dxy Ryd( 3d) 0.00070 1.98642 102 C 13 dxz Ryd( 3d) 0.00054 1.92620 103 C 13 dyz Ryd( 3d) 0.00083 2.18873 104 C 13 dx2y2 Ryd( 3d) 0.00135 2.04539 105 C 13 dz2 Ryd( 3d) 0.00095 2.10097 106 H 14 S Val( 1S) 0.68974 -0.10785 107 H 14 S Ryd( 2S) 0.00091 0.44778 108 H 14 px Ryd( 2p) 0.00010 2.18771 109 H 14 py Ryd( 2p) 0.00015 2.35186 110 H 14 pz Ryd( 2p) 0.00027 2.59110 111 H 15 S Val( 1S) 0.68974 -0.10785 112 H 15 S Ryd( 2S) 0.00091 0.44778 113 H 15 px Ryd( 2p) 0.00010 2.18771 114 H 15 py Ryd( 2p) 0.00015 2.35186 115 H 15 pz Ryd( 2p) 0.00027 2.59110 116 N 16 S Cor( 1S) 1.99950 -14.50012 117 N 16 S Val( 2S) 1.25953 -0.83729 118 N 16 S Ryd( 3S) 0.00071 1.53825 119 N 16 S Ryd( 4S) 0.00001 3.83139 120 N 16 px Val( 2p) 1.31528 -0.51268 121 N 16 px Ryd( 3p) 0.00024 0.74758 122 N 16 py Val( 2p) 1.35285 -0.51642 123 N 16 py Ryd( 3p) 0.00053 0.81820 124 N 16 pz Val( 2p) 1.35548 -0.51536 125 N 16 pz Ryd( 3p) 0.00039 0.82630 126 N 16 dxy Ryd( 3d) 0.00071 1.83734 127 N 16 dxz Ryd( 3d) 0.00075 1.83550 128 N 16 dyz Ryd( 3d) 0.00095 1.98435 129 N 16 dx2y2 Ryd( 3d) 0.00109 2.07253 130 N 16 dz2 Ryd( 3d) 0.00103 2.01861 131 C 17 S Cor( 1S) 1.99940 -10.27352 132 C 17 S Val( 2S) 0.83805 -0.32313 133 C 17 S Ryd( 3S) 0.00738 0.93429 134 C 17 S Ryd( 4S) 0.00029 3.48949 135 C 17 px Val( 2p) 0.98351 -0.25597 136 C 17 px Ryd( 3p) 0.00507 0.51901 137 C 17 py Val( 2p) 0.98628 -0.14340 138 C 17 py Ryd( 3p) 0.01606 0.58140 139 C 17 pz Val( 2p) 0.95089 -0.27663 140 C 17 pz Ryd( 3p) 0.00233 0.46880 141 C 17 dxy Ryd( 3d) 0.00057 2.44322 142 C 17 dxz Ryd( 3d) 0.00007 1.67566 143 C 17 dyz Ryd( 3d) 0.00076 2.15144 144 C 17 dx2y2 Ryd( 3d) 0.00048 2.44468 145 C 17 dz2 Ryd( 3d) 0.00019 1.95616 146 N 18 S Cor( 1S) 1.99966 -14.24950 147 N 18 S Val( 2S) 1.59681 -0.75082 148 N 18 S Ryd( 3S) 0.00415 1.73395 149 N 18 S Ryd( 4S) 0.00000 3.91901 150 N 18 px Val( 2p) 1.06958 -0.30747 151 N 18 px Ryd( 3p) 0.00038 0.64789 152 N 18 py Val( 2p) 1.44029 -0.33546 153 N 18 py Ryd( 3p) 0.00209 0.64453 154 N 18 pz Val( 2p) 1.05917 -0.30481 155 N 18 pz Ryd( 3p) 0.00023 0.65135 156 N 18 dxy Ryd( 3d) 0.00408 1.94059 157 N 18 dxz Ryd( 3d) 0.00070 1.59869 158 N 18 dyz Ryd( 3d) 0.00363 1.70684 159 N 18 dx2y2 Ryd( 3d) 0.00411 1.96167 160 N 18 dz2 Ryd( 3d) 0.00137 1.78352 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48531 1.99946 4.47116 0.01468 6.48531 H 2 0.27074 0.00000 0.72824 0.00101 0.72926 H 3 0.27074 0.00000 0.72824 0.00101 0.72926 H 4 0.27686 0.00000 0.72218 0.00096 0.72314 C 5 -0.48855 1.99946 4.47442 0.01468 6.48855 C 6 -0.48855 1.99946 4.47442 0.01468 6.48855 H 7 0.28206 0.00000 0.71681 0.00113 0.71794 H 8 0.27376 0.00000 0.72527 0.00098 0.72624 H 9 0.26948 0.00000 0.72951 0.00101 0.73052 H 10 0.27376 0.00000 0.72527 0.00098 0.72624 H 11 0.28206 0.00000 0.71681 0.00113 0.71794 H 12 0.26948 0.00000 0.72951 0.00101 0.73052 C 13 -0.35759 1.99915 4.34255 0.01589 6.35759 H 14 0.30883 0.00000 0.68974 0.00143 0.69117 H 15 0.30883 0.00000 0.68974 0.00143 0.69117 N 16 -0.28904 1.99950 5.28313 0.00641 7.28904 C 17 0.20869 1.99940 3.75873 0.03319 5.79131 N 18 -0.18625 1.99966 5.16585 0.02074 7.18625 ======================================================================= * Total * 1.00000 13.99608 39.87159 0.13233 54.00000 Natural Population -------------------------------------------------------- Core 13.99608 ( 99.9720% of 14) Valence 39.87159 ( 99.6790% of 40) Natural Minimal Basis 53.86767 ( 99.7549% of 54) Natural Rydberg Basis 0.13233 ( 0.2451% of 54) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.72) C 5 [core]2S( 1.12)2p( 3.36)3p( 0.01) C 6 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 7 1S( 0.72) H 8 1S( 0.73) H 9 1S( 0.73) H 10 1S( 0.73) H 11 1S( 0.72) H 12 1S( 0.73) C 13 [core]2S( 1.06)2p( 3.29)3p( 0.01) H 14 1S( 0.69) H 15 1S( 0.69) N 16 [core]2S( 1.26)2p( 4.02) C 17 [core]2S( 0.84)2p( 2.92)3S( 0.01)3p( 0.02) N 18 [core]2S( 1.60)2p( 3.57)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 53.68735 0.31265 7 19 0 1 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99606 ( 99.972% of 14) Valence Lewis 39.69129 ( 99.228% of 40) ================== ============================ Total Lewis 53.68735 ( 99.421% of 54) ----------------------------------------------------- Valence non-Lewis 0.23955 ( 0.444% of 54) Rydberg non-Lewis 0.07310 ( 0.135% of 54) ================== ============================ Total non-Lewis 0.31265 ( 0.579% of 54) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99104) BD ( 1) C 1 - H 2 ( 63.55%) 0.7972* C 1 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 0.2964 -0.0159 0.3828 0.0195 0.7068 -0.0116 0.0059 0.0130 0.0121 0.0009 0.0133 ( 36.45%) 0.6037* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0052 -0.0141 -0.0177 2. (1.99104) BD ( 1) C 1 - H 3 ( 63.55%) 0.7972* C 1 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 0.2964 -0.0159 0.3828 0.0195 -0.7068 0.0116 0.0059 -0.0130 -0.0121 0.0009 0.0133 ( 36.45%) 0.6037* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0052 -0.0141 0.0177 3. (1.98974) BD ( 1) C 1 - H 4 ( 63.82%) 0.7988* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5148 -0.0023 0.0004 0.8561 -0.0071 0.0299 -0.0256 0.0000 0.0000 -0.0054 0.0000 0.0000 -0.0190 0.0110 ( 36.18%) 0.6015* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0229 0.0036 0.0000 4. (1.98350) BD ( 1) C 1 - N 16 ( 33.36%) 0.5776* C 1 s( 20.57%)p 3.85( 79.26%)d 0.01( 0.17%) 0.0003 0.4529 -0.0236 0.0025 0.3001 0.0096 -0.8374 -0.0370 0.0000 0.0000 -0.0223 0.0000 0.0000 -0.0270 -0.0207 ( 66.64%) 0.8163* N 16 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 0.5021 0.0001 0.0000 -0.2860 -0.0037 0.8159 -0.0023 0.0000 0.0000 -0.0088 0.0000 0.0000 -0.0124 -0.0094 5. (1.98996) BD ( 1) C 5 - H 7 ( 64.14%) 0.8009* C 5 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 -0.3014 0.0160 0.7991 -0.0021 -0.0177 0.0227 0.0142 -0.0015 0.0042 0.0128 0.0110 ( 35.86%) 0.5988* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 0.0061 -0.0224 -0.0033 6. (1.98975) BD ( 1) C 5 - H 8 ( 63.66%) 0.7979* C 5 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 0.8559 -0.0062 -0.0125 0.0134 -0.0305 0.0220 0.0029 0.0052 0.0000 -0.0191 0.0110 ( 36.34%) 0.6028* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0228 -0.0021 -0.0032 7. (1.99102) BD ( 1) C 5 - H 9 ( 63.48%) 0.7968* C 5 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 0.2913 -0.0147 0.4285 -0.0203 -0.6830 -0.0117 0.0085 -0.0112 -0.0167 -0.0033 0.0065 ( 36.52%) 0.6043* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0054 -0.0081 0.0211 8. (1.98448) BD ( 1) C 5 - N 16 ( 33.12%) 0.5755* C 5 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) 0.0003 0.4491 -0.0244 0.0023 0.3006 0.0112 0.4192 0.0188 0.7269 0.0328 0.0113 0.0196 0.0274 -0.0036 0.0204 ( 66.88%) 0.8178* N 16 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 0.5035 -0.0013 -0.0001 -0.2818 -0.0015 -0.4086 0.0000 -0.7070 0.0008 0.0043 0.0077 0.0118 -0.0017 0.0092 9. (1.98975) BD ( 1) C 6 - H 10 ( 63.66%) 0.7979* C 6 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 0.8559 -0.0062 -0.0125 0.0134 0.0305 -0.0220 0.0029 -0.0052 0.0000 -0.0191 0.0110 ( 36.34%) 0.6028* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0228 -0.0021 0.0032 10. (1.98996) BD ( 1) C 6 - H 11 ( 64.14%) 0.8009* C 6 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 -0.3014 0.0160 0.7991 -0.0021 0.0177 -0.0227 0.0142 0.0015 -0.0042 0.0128 0.0110 ( 35.86%) 0.5988* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 0.0061 -0.0224 0.0033 11. (1.99102) BD ( 1) C 6 - H 12 ( 63.48%) 0.7968* C 6 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 0.2913 -0.0147 0.4285 -0.0203 0.6830 0.0117 0.0085 0.0112 0.0167 -0.0033 0.0065 ( 36.52%) 0.6043* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0054 -0.0081 -0.0211 12. (1.98448) BD ( 1) C 6 - N 16 ( 33.12%) 0.5755* C 6 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) 0.0003 0.4491 -0.0244 0.0023 0.3006 0.0112 0.4192 0.0188 -0.7269 -0.0328 0.0113 -0.0196 -0.0274 -0.0036 0.0204 ( 66.88%) 0.8178* N 16 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 0.5035 -0.0013 -0.0001 -0.2818 -0.0015 -0.4086 0.0000 0.7070 -0.0008 0.0043 -0.0077 -0.0118 -0.0017 0.0092 13. (1.97039) BD ( 1) C 13 - H 14 ( 65.40%) 0.8087* C 13 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) -0.0003 0.5109 0.0071 -0.0006 0.2377 0.0188 0.4264 0.0007 -0.7067 0.0193 0.0032 -0.0090 -0.0135 -0.0030 0.0132 ( 34.60%) 0.5882* H 14 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 -0.0094 -0.0121 0.0180 14. (1.97039) BD ( 1) C 13 - H 15 ( 65.40%) 0.8087* C 13 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) -0.0003 0.5109 0.0071 -0.0006 0.2377 0.0188 0.4264 0.0007 0.7067 -0.0193 0.0032 0.0090 0.0135 -0.0030 0.0132 ( 34.60%) 0.5882* H 15 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 -0.0094 -0.0121 -0.0180 15. (1.97747) BD ( 1) C 13 - N 16 ( 35.48%) 0.5956* C 13 s( 20.81%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 0.4557 -0.0205 0.0000 -0.8872 -0.0302 -0.0490 0.0029 0.0000 0.0000 0.0061 0.0000 0.0000 0.0315 -0.0197 ( 64.52%) 0.8033* N 16 s( 24.08%)p 3.15( 75.89%)d 0.00( 0.04%) 0.0000 0.4907 -0.0010 0.0003 0.8711 0.0008 0.0035 0.0042 0.0000 0.0000 0.0002 0.0000 0.0000 0.0168 -0.0097 16. (1.98886) BD ( 1) C 13 - C 17 ( 51.35%) 0.7166* C 13 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 0.5196 -0.0093 0.0016 0.3100 0.0166 -0.7955 0.0026 0.0000 0.0000 -0.0135 0.0000 0.0000 -0.0186 -0.0126 ( 48.65%) 0.6975* C 17 s( 52.03%)p 0.92( 47.93%)d 0.00( 0.04%) 0.0000 0.7202 0.0407 0.0020 -0.2764 0.0158 0.6346 -0.0012 0.0000 0.0000 -0.0140 0.0000 0.0000 -0.0093 -0.0105 17. (1.99595) BD ( 1) C 17 - N 18 ( 42.68%) 0.6533* C 17 s( 47.95%)p 1.09( 52.03%)d 0.00( 0.02%) -0.0002 0.6910 -0.0450 -0.0044 0.2529 0.0277 -0.6724 -0.0586 0.0000 0.0000 -0.0085 0.0000 0.0000 -0.0102 -0.0084 ( 57.32%) 0.7571* N 18 s( 45.15%)p 1.21( 54.49%)d 0.01( 0.36%) 0.0000 0.6707 -0.0407 0.0003 -0.2949 -0.0024 0.6767 0.0078 0.0000 0.0000 -0.0376 0.0000 0.0000 -0.0358 -0.0303 18. (1.98640) BD ( 2) C 17 - N 18 ( 47.13%) 0.6865* C 17 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0159 0.0000 0.0060 -0.0227 0.0000 0.0000 ( 52.87%) 0.7271* N 18 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 0.0143 0.0000 -0.0256 0.0584 0.0000 0.0000 19. (1.96827) BD ( 3) C 17 - N 18 ( 49.36%) 0.7026* C 17 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) -0.0001 0.0255 -0.0157 -0.0026 0.9258 -0.0202 0.3756 -0.0102 0.0000 0.0000 -0.0156 0.0000 0.0000 0.0128 0.0011 ( 50.64%) 0.7116* N 18 s( 0.03%)p99.99( 99.57%)d15.41( 0.40%) 0.0000 0.0160 -0.0026 0.0004 0.9204 0.0137 0.3851 0.0071 0.0000 0.0000 0.0439 0.0000 0.0000 -0.0460 0.0003 20. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99945) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99945) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99915) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99950) CR ( 1) N 16 s(100.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99940) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99965) CR ( 1) N 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0000 0.0002 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.96784) LP ( 1) N 18 s( 54.91%)p 0.82( 45.03%)d 0.00( 0.07%) -0.0007 0.7407 0.0204 -0.0002 0.2478 -0.0082 -0.6230 0.0262 0.0000 0.0000 0.0160 0.0000 0.0000 0.0158 0.0125 28. (0.00310) RY*( 1) C 1 s( 0.00%)p 1.00( 91.11%)d 0.10( 8.89%) 0.0000 0.0025 0.0059 -0.0008 0.0226 0.9018 0.0058 0.3117 0.0000 0.0000 -0.1925 0.0000 0.0000 0.2158 -0.0727 29. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.35%)d 0.11( 9.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0207 0.9503 0.0000 0.0169 -0.3102 0.0000 0.0000 30. (0.00137) RY*( 3) C 1 s( 61.05%)p 0.61( 37.07%)d 0.03( 1.88%) 0.0000 -0.0070 0.7813 0.0068 0.0134 -0.2076 -0.0420 0.5707 0.0000 0.0000 -0.0821 0.0000 0.0000 -0.0774 -0.0779 31. (0.00027) RY*( 4) C 1 s( 36.53%)p 1.66( 60.48%)d 0.08( 2.99%) 0.0000 0.0170 0.5738 0.1891 -0.0112 0.2415 0.0333 -0.7384 0.0000 0.0000 -0.1171 0.0000 0.0000 -0.0917 -0.0880 32. (0.00002) RY*( 5) C 1 s( 2.04%)p 1.98( 4.03%)d46.09( 93.93%) 33. (0.00001) RY*( 6) C 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 34. (0.00002) RY*( 7) C 1 s( 2.45%)p 1.92( 4.69%)d37.96( 92.86%) 35. (0.00001) RY*( 8) C 1 s( 0.00%)p 1.00( 9.66%)d 9.36( 90.34%) 36. (0.00001) RY*( 9) C 1 s( 2.10%)p 0.27( 0.57%)d46.40( 97.33%) 37. (0.00000) RY*(10) C 1 s( 95.81%)p 0.02( 2.33%)d 0.02( 1.86%) 38. (0.00051) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 -0.0062 0.0294 0.0341 39. (0.00006) RY*( 2) H 2 s( 0.02%)p99.99( 99.98%) 40. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 41. (0.00000) RY*( 4) H 2 s( 0.24%)p99.99( 99.76%) 42. (0.00051) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 -0.0062 0.0294 -0.0341 43. (0.00006) RY*( 2) H 3 s( 0.02%)p99.99( 99.98%) 44. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 45. (0.00000) RY*( 4) H 3 s( 0.24%)p99.99( 99.76%) 46. (0.00046) RY*( 1) H 4 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0424 0.0060 0.0000 47. (0.00005) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 48. (0.00006) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 50. (0.00309) RY*( 1) C 5 s( 0.07%)p99.99( 91.06%)d99.99( 8.87%) 0.0000 -0.0007 0.0267 -0.0017 -0.0082 -0.4245 -0.0140 -0.6723 0.0128 0.5273 -0.0574 -0.0623 -0.1165 0.0374 0.2580 51. (0.00283) RY*( 2) C 5 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 -0.0015 0.0071 -0.0035 -0.0193 -0.7972 0.0123 0.5228 -0.0005 0.0298 -0.0850 -0.1512 0.1036 -0.2207 0.0126 52. (0.00149) RY*( 3) C 5 s( 59.56%)p 0.65( 38.84%)d 0.03( 1.60%) 0.0000 -0.0069 0.7717 0.0035 0.0150 -0.1977 0.0224 -0.2659 0.0378 -0.5258 0.0368 0.0770 0.0837 0.0125 0.0391 53. (0.00029) RY*( 4) C 5 s( 37.65%)p 1.56( 58.68%)d 0.10( 3.68%) 0.0000 0.0167 0.5871 0.1777 -0.0120 0.2545 -0.0161 0.3537 -0.0291 0.6290 0.0741 0.0996 0.1136 -0.0189 0.0900 54. (0.00001) RY*( 5) C 5 s( 1.39%)p 0.90( 1.25%)d69.91( 97.36%) 55. (0.00002) RY*( 6) C 5 s( 1.91%)p 1.54( 2.94%)d49.94( 95.15%) 56. (0.00002) RY*( 7) C 5 s( 1.70%)p 1.77( 3.02%)d56.03( 95.28%) 57. (0.00002) RY*( 8) C 5 s( 0.46%)p10.60( 4.90%)d99.99( 94.63%) 58. (0.00002) RY*( 9) C 5 s( 3.68%)p 1.71( 6.27%)d24.49( 90.05%) 59. (0.00000) RY*(10) C 5 s( 93.55%)p 0.03( 2.37%)d 0.04( 4.08%) 60. (0.00309) RY*( 1) C 6 s( 0.07%)p99.99( 91.06%)d99.99( 8.87%) 0.0000 -0.0007 0.0267 -0.0017 -0.0082 -0.4245 -0.0140 -0.6723 -0.0128 -0.5273 -0.0574 0.0623 0.1165 0.0374 0.2580 61. (0.00283) RY*( 2) C 6 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 -0.0015 0.0071 -0.0035 -0.0193 -0.7972 0.0123 0.5228 0.0005 -0.0298 -0.0850 0.1512 -0.1036 -0.2207 0.0126 62. (0.00149) RY*( 3) C 6 s( 59.56%)p 0.65( 38.84%)d 0.03( 1.60%) 0.0000 -0.0069 0.7717 0.0035 0.0150 -0.1977 0.0224 -0.2659 -0.0378 0.5258 0.0368 -0.0770 -0.0837 0.0125 0.0391 63. (0.00029) RY*( 4) C 6 s( 37.65%)p 1.56( 58.68%)d 0.10( 3.68%) 0.0000 0.0167 0.5871 0.1777 -0.0120 0.2545 -0.0161 0.3537 0.0291 -0.6290 0.0741 -0.0996 -0.1136 -0.0189 0.0900 64. (0.00001) RY*( 5) C 6 s( 1.39%)p 0.90( 1.25%)d69.91( 97.36%) 65. (0.00002) RY*( 6) C 6 s( 1.91%)p 1.54( 2.94%)d49.94( 95.15%) 66. (0.00002) RY*( 7) C 6 s( 1.70%)p 1.77( 3.02%)d56.03( 95.28%) 67. (0.00002) RY*( 8) C 6 s( 0.46%)p10.60( 4.90%)d99.99( 94.63%) 68. (0.00002) RY*( 9) C 6 s( 3.68%)p 1.71( 6.27%)d24.49( 90.05%) 69. (0.00000) RY*(10) C 6 s( 93.55%)p 0.03( 2.37%)d 0.04( 4.08%) 70. (0.00062) RY*( 1) H 7 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 -0.0327 -0.0191 -0.0169 71. (0.00006) RY*( 2) H 7 s( 0.12%)p99.99( 99.88%) 72. (0.00005) RY*( 3) H 7 s( 0.02%)p99.99( 99.98%) 73. (0.00001) RY*( 4) H 7 s( 0.09%)p99.99( 99.91%) 74. (0.00048) RY*( 1) H 8 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 -0.0421 -0.0070 -0.0119 75. (0.00005) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 76. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 77. (0.00000) RY*( 4) H 8 s( 0.25%)p99.99( 99.75%) 78. (0.00050) RY*( 1) H 9 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 0.0081 0.0073 -0.0408 79. (0.00005) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 80. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 81. (0.00000) RY*( 4) H 9 s( 0.23%)p99.99( 99.77%) 82. (0.00048) RY*( 1) H 10 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 -0.0421 -0.0070 0.0119 83. (0.00005) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 84. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 85. (0.00000) RY*( 4) H 10 s( 0.25%)p99.99( 99.75%) 86. (0.00062) RY*( 1) H 11 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 -0.0327 -0.0191 0.0169 87. (0.00006) RY*( 2) H 11 s( 0.12%)p99.99( 99.88%) 88. (0.00005) RY*( 3) H 11 s( 0.02%)p99.99( 99.98%) 89. (0.00001) RY*( 4) H 11 s( 0.09%)p99.99( 99.91%) 90. (0.00050) RY*( 1) H 12 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 0.0081 0.0073 0.0408 91. (0.00005) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 92. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 94. (0.00384) RY*( 1) C 13 s( 0.00%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0324 0.9535 0.0000 -0.2512 -0.1630 0.0000 0.0000 95. (0.00324) RY*( 2) C 13 s( 0.73%)p99.99( 88.44%)d14.88( 10.83%) 0.0000 -0.0011 0.0801 0.0293 -0.0178 0.3618 -0.0097 -0.8678 0.0000 0.0000 0.3176 0.0000 0.0000 -0.0331 0.0797 96. (0.00182) RY*( 3) C 13 s( 87.80%)p 0.12( 10.34%)d 0.02( 1.86%) 0.0000 0.0025 0.9369 0.0108 -0.0295 0.2390 -0.0130 0.2128 0.0000 0.0000 0.0691 0.0000 0.0000 -0.1095 -0.0426 97. (0.00064) RY*( 4) C 13 s( 1.70%)p30.63( 51.97%)d27.31( 46.33%) 0.0000 0.0128 0.1263 -0.0294 0.0067 -0.7116 -0.0022 -0.1150 0.0000 0.0000 0.3638 0.0000 0.0000 -0.5438 0.1878 98. (0.00038) RY*( 5) C 13 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0100 0.0261 0.0000 -0.4734 0.8804 0.0000 0.0000 99. (0.00037) RY*( 6) C 13 s( 8.27%)p 4.67( 38.62%)d 6.43( 53.11%) 0.0000 0.0090 0.2873 -0.0053 0.0440 -0.5456 -0.0032 -0.2942 0.0000 0.0000 -0.1276 0.0000 0.0000 0.6857 -0.2112 100. (0.00004) RY*( 7) C 13 s( 0.67%)p15.42( 10.30%)d99.99( 89.04%) 101. (0.00003) RY*( 8) C 13 s( 97.33%)p 0.00( 0.17%)d 0.03( 2.49%) 102. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 8.94%)d10.18( 91.06%) 103. (0.00001) RY*(10) C 13 s( 3.47%)p 0.13( 0.44%)d27.66( 96.09%) 104. (0.00094) RY*( 1) H 14 s( 97.97%)p 0.02( 2.03%) -0.0020 0.9898 0.0773 -0.0969 -0.0700 105. (0.00005) RY*( 2) H 14 s( 0.03%)p99.99( 99.97%) 106. (0.00005) RY*( 3) H 14 s( 1.76%)p55.96( 98.24%) 107. (0.00001) RY*( 4) H 14 s( 0.29%)p99.99( 99.71%) 108. (0.00094) RY*( 1) H 15 s( 97.97%)p 0.02( 2.03%) -0.0020 0.9898 0.0773 -0.0969 0.0700 109. (0.00005) RY*( 2) H 15 s( 0.03%)p99.99( 99.97%) 110. (0.00005) RY*( 3) H 15 s( 1.76%)p55.96( 98.24%) 111. (0.00001) RY*( 4) H 15 s( 0.29%)p99.99( 99.71%) 112. (0.00075) RY*( 1) N 16 s( 71.99%)p 0.10( 6.90%)d 0.29( 21.11%) 0.0000 0.0011 0.8485 -0.0029 0.0040 -0.0801 -0.0022 0.2502 0.0000 0.0000 0.2997 0.0000 0.0000 -0.3237 -0.1285 113. (0.00075) RY*( 2) N 16 s( 0.00%)p 1.00( 23.84%)d 3.19( 76.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0070 0.4882 0.0000 0.8562 -0.1686 0.0000 0.0000 114. (0.00068) RY*( 3) N 16 s( 14.54%)p 0.02( 0.23%)d 5.86( 85.23%) 0.0000 0.0008 0.3806 0.0225 0.0054 0.0046 0.0051 -0.0471 0.0000 0.0000 -0.5840 0.0000 0.0000 0.1410 0.7010 115. (0.00065) RY*( 4) N 16 s( 0.00%)p 1.00( 10.04%)d 8.96( 89.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0163 0.3165 0.0000 0.0062 0.9484 0.0000 0.0000 116. (0.00061) RY*( 5) N 16 s( 5.15%)p 7.58( 39.07%)d10.82( 55.77%) 0.0000 0.0008 0.2241 -0.0362 -0.0005 -0.0203 -0.0162 -0.6245 0.0000 0.0000 -0.4923 0.0000 0.0000 -0.1287 -0.5466 117. (0.00057) RY*( 6) N 16 s( 6.29%)p 0.42( 2.66%)d14.46( 91.05%) 0.0000 0.0000 0.2500 0.0209 -0.0213 0.0020 0.0033 0.1615 0.0000 0.0000 0.0062 0.0000 0.0000 0.9050 -0.3023 118. (0.00040) RY*( 7) N 16 s( 1.66%)p32.20( 53.56%)d26.91( 44.77%) 0.0000 0.0003 0.1157 -0.0571 0.0031 -0.1981 0.0106 -0.7045 0.0000 0.0000 0.5557 0.0000 0.0000 0.1974 0.3162 119. (0.00022) RY*( 8) N 16 s( 0.00%)p 1.00( 66.15%)d 0.51( 33.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0092 0.8133 0.0000 -0.5164 -0.2679 0.0000 0.0000 120. (0.00021) RY*( 9) N 16 s( 0.92%)p99.99( 97.22%)d 2.02( 1.86%) 0.0000 0.0032 0.0955 0.0096 -0.0017 0.9764 0.0034 -0.1369 0.0000 0.0000 0.1304 0.0000 0.0000 0.0079 0.0393 121. (0.00001) RY*(10) N 16 s( 99.44%)p 0.00( 0.45%)d 0.00( 0.11%) 122. (0.01850) RY*( 1) C 17 s( 17.98%)p 4.53( 81.39%)d 0.03( 0.63%) 0.0000 0.0440 0.4154 -0.0725 0.0298 -0.3386 -0.0558 0.8338 0.0000 0.0000 -0.0552 0.0000 0.0000 -0.0405 -0.0399 123. (0.00266) RY*( 2) C 17 s( 0.00%)p 1.00( 85.44%)d 0.17( 14.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0236 0.9240 0.0000 -0.1030 0.3674 0.0000 0.0000 124. (0.00211) RY*( 3) C 17 s( 15.15%)p 5.25( 79.45%)d 0.36( 5.40%) 0.0000 -0.0184 0.3818 0.0734 0.0366 0.8741 -0.0089 0.1703 0.0000 0.0000 0.1320 0.0000 0.0000 -0.1909 0.0127 125. (0.00086) RY*( 4) C 17 s( 67.54%)p 0.32( 21.73%)d 0.16( 10.73%) 0.0000 -0.0087 0.7568 0.3202 0.0109 -0.1889 -0.0305 -0.4250 0.0000 0.0000 -0.1626 0.0000 0.0000 0.2844 -0.0027 126. (0.00009) RY*( 5) C 17 s( 66.83%)p 0.06( 4.04%)d 0.44( 29.13%) 127. (0.00002) RY*( 6) C 17 s( 27.54%)p 0.12( 3.28%)d 2.51( 69.18%) 128. (0.00003) RY*( 7) C 17 s( 0.00%)p 1.00( 7.01%)d13.27( 92.99%) 129. (0.00001) RY*( 8) C 17 s( 0.00%)p 1.00( 7.61%)d12.15( 92.39%) 130. (0.00001) RY*( 9) C 17 s( 4.42%)p 2.31( 10.23%)d19.30( 85.35%) 131. (0.00000) RY*(10) C 17 s( 0.48%)p 0.10( 0.05%)d99.99( 99.48%) 132. (0.00222) RY*( 1) N 18 s( 72.04%)p 0.38( 27.08%)d 0.01( 0.89%) 0.0000 0.0254 0.8482 0.0180 -0.0120 0.0527 0.0343 -0.5164 0.0000 0.0000 0.0816 0.0000 0.0000 0.0227 0.0411 133. (0.00016) RY*( 2) N 18 s( 21.23%)p 2.90( 61.55%)d 0.81( 17.22%) 0.0000 -0.0221 0.4450 -0.1177 -0.0020 -0.4876 0.0028 0.6146 0.0000 0.0000 -0.2013 0.0000 0.0000 -0.2954 -0.2107 134. (0.00002) RY*( 3) N 18 s( 6.61%)p12.59( 83.26%)d 1.53( 10.13%) 135. (0.00000) RY*( 4) N 18 s( 96.03%)p 0.04( 3.81%)d 0.00( 0.16%) 136. (0.00001) RY*( 5) N 18 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 137. (0.00001) RY*( 6) N 18 s( 1.04%)p12.39( 12.93%)d82.43( 86.03%) 138. (0.00000) RY*( 7) N 18 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 139. (0.00000) RY*( 8) N 18 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) 140. (0.00000) RY*( 9) N 18 s( 2.15%)p 3.57( 7.67%)d41.96( 90.18%) 141. (0.00000) RY*(10) N 18 s( 0.82%)p 5.64( 4.61%)d99.99( 94.57%) 142. (0.00470) BD*( 1) C 1 - H 2 ( 36.45%) 0.6037* C 1 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 -0.2964 0.0159 -0.3828 -0.0195 -0.7068 0.0116 -0.0059 -0.0130 -0.0121 -0.0009 -0.0133 ( 63.55%) -0.7972* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0052 0.0141 0.0177 143. (0.00470) BD*( 1) C 1 - H 3 ( 36.45%) 0.6037* C 1 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 -0.2964 0.0159 -0.3828 -0.0195 0.7068 -0.0116 -0.0059 0.0130 0.0121 -0.0009 -0.0133 ( 63.55%) -0.7972* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0052 0.0141 -0.0177 144. (0.00406) BD*( 1) C 1 - H 4 ( 36.18%) 0.6015* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 0.0023 -0.0004 -0.8561 0.0071 -0.0299 0.0256 0.0000 0.0000 0.0054 0.0000 0.0000 0.0190 -0.0110 ( 63.82%) -0.7988* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0229 -0.0036 0.0000 145. (0.01630) BD*( 1) C 1 - N 16 ( 66.64%) 0.8163* C 1 s( 20.57%)p 3.85( 79.26%)d 0.01( 0.17%) 0.0003 0.4529 -0.0236 0.0025 0.3001 0.0096 -0.8374 -0.0370 0.0000 0.0000 -0.0223 0.0000 0.0000 -0.0270 -0.0207 ( 33.36%) -0.5776* N 16 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 0.5021 0.0001 0.0000 -0.2860 -0.0037 0.8159 -0.0023 0.0000 0.0000 -0.0088 0.0000 0.0000 -0.0124 -0.0094 146. (0.00556) BD*( 1) C 5 - H 7 ( 35.86%) 0.5988* C 5 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 0.3014 -0.0160 -0.7991 0.0021 0.0177 -0.0227 -0.0142 0.0015 -0.0042 -0.0128 -0.0110 ( 64.14%) -0.8009* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 -0.0061 0.0224 0.0033 147. (0.00412) BD*( 1) C 5 - H 8 ( 36.34%) 0.6028* C 5 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 -0.8559 0.0062 0.0125 -0.0134 0.0305 -0.0220 -0.0029 -0.0052 0.0000 0.0191 -0.0110 ( 63.66%) -0.7979* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0228 0.0021 0.0032 148. (0.00443) BD*( 1) C 5 - H 9 ( 36.52%) 0.6043* C 5 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 -0.2913 0.0147 -0.4285 0.0203 0.6830 0.0117 -0.0085 0.0112 0.0167 0.0033 -0.0065 ( 63.48%) -0.7968* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0054 0.0081 -0.0211 149. (0.01787) BD*( 1) C 5 - N 16 ( 66.88%) 0.8178* C 5 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) 0.0003 0.4491 -0.0244 0.0023 0.3006 0.0112 0.4192 0.0188 0.7269 0.0328 0.0113 0.0196 0.0274 -0.0036 0.0204 ( 33.12%) -0.5755* N 16 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 0.5035 -0.0013 -0.0001 -0.2818 -0.0015 -0.4086 0.0000 -0.7070 0.0008 0.0043 0.0077 0.0118 -0.0017 0.0092 150. (0.00412) BD*( 1) C 6 - H 10 ( 36.34%) 0.6028* C 6 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 -0.8559 0.0062 0.0125 -0.0134 -0.0305 0.0220 -0.0029 0.0052 0.0000 0.0191 -0.0110 ( 63.66%) -0.7979* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0228 0.0021 -0.0032 151. (0.00556) BD*( 1) C 6 - H 11 ( 35.86%) 0.5988* C 6 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 0.3014 -0.0160 -0.7991 0.0021 -0.0177 0.0227 -0.0142 -0.0015 0.0042 -0.0128 -0.0110 ( 64.14%) -0.8009* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 -0.0061 0.0224 -0.0033 152. (0.00443) BD*( 1) C 6 - H 12 ( 36.52%) 0.6043* C 6 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 -0.2913 0.0147 -0.4285 0.0203 -0.6830 -0.0117 -0.0085 -0.0112 -0.0167 0.0033 -0.0065 ( 63.48%) -0.7968* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0054 0.0081 0.0211 153. (0.01787) BD*( 1) C 6 - N 16 ( 66.88%) 0.8178* C 6 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) 0.0003 0.4491 -0.0244 0.0023 0.3006 0.0112 0.4192 0.0188 -0.7269 -0.0328 0.0113 -0.0196 -0.0274 -0.0036 0.0204 ( 33.12%) -0.5755* N 16 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 0.5035 -0.0013 -0.0001 -0.2818 -0.0015 -0.4086 0.0000 0.7070 -0.0008 0.0043 -0.0077 -0.0118 -0.0017 0.0092 154. (0.01270) BD*( 1) C 13 - H 14 ( 34.60%) 0.5882* C 13 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) 0.0003 -0.5109 -0.0071 0.0006 -0.2377 -0.0188 -0.4264 -0.0007 0.7067 -0.0193 -0.0032 0.0090 0.0135 0.0030 -0.0132 ( 65.40%) -0.8087* H 14 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 0.0094 0.0121 -0.0180 155. (0.01270) BD*( 1) C 13 - H 15 ( 34.60%) 0.5882* C 13 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) 0.0003 -0.5109 -0.0071 0.0006 -0.2377 -0.0188 -0.4264 -0.0007 -0.7067 0.0193 -0.0032 -0.0090 -0.0135 0.0030 -0.0132 ( 65.40%) -0.8087* H 15 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 0.0094 0.0121 0.0180 156. (0.04332) BD*( 1) C 13 - N 16 ( 64.52%) 0.8033* C 13 s( 20.81%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 0.4557 -0.0205 0.0000 -0.8872 -0.0302 -0.0490 0.0029 0.0000 0.0000 0.0061 0.0000 0.0000 0.0315 -0.0197 ( 35.48%) -0.5956* N 16 s( 24.08%)p 3.15( 75.89%)d 0.00( 0.04%) 0.0000 0.4907 -0.0010 0.0003 0.8711 0.0008 0.0035 0.0042 0.0000 0.0000 0.0002 0.0000 0.0000 0.0168 -0.0097 157. (0.02336) BD*( 1) C 13 - C 17 ( 48.65%) 0.6975* C 13 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 -0.5196 0.0093 -0.0016 -0.3100 -0.0166 0.7955 -0.0026 0.0000 0.0000 0.0135 0.0000 0.0000 0.0186 0.0126 ( 51.35%) -0.7166* C 17 s( 52.03%)p 0.92( 47.93%)d 0.00( 0.04%) 0.0000 -0.7202 -0.0407 -0.0020 0.2764 -0.0158 -0.6346 0.0012 0.0000 0.0000 0.0140 0.0000 0.0000 0.0093 0.0105 158. (0.00989) BD*( 1) C 17 - N 18 ( 57.32%) 0.7571* C 17 s( 47.95%)p 1.09( 52.03%)d 0.00( 0.02%) -0.0002 0.6910 -0.0450 -0.0044 0.2529 0.0277 -0.6724 -0.0586 0.0000 0.0000 -0.0085 0.0000 0.0000 -0.0102 -0.0084 ( 42.68%) -0.6533* N 18 s( 45.15%)p 1.21( 54.49%)d 0.01( 0.36%) 0.0000 0.6707 -0.0407 0.0003 -0.2949 -0.0024 0.6767 0.0078 0.0000 0.0000 -0.0376 0.0000 0.0000 -0.0358 -0.0303 159. (0.02867) BD*( 2) C 17 - N 18 ( 52.87%) 0.7271* C 17 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0159 0.0000 0.0060 -0.0227 0.0000 0.0000 ( 47.13%) -0.6865* N 18 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 0.0143 0.0000 -0.0256 0.0584 0.0000 0.0000 160. (0.01520) BD*( 3) C 17 - N 18 ( 50.64%) 0.7116* C 17 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) -0.0001 0.0255 -0.0157 -0.0026 0.9258 -0.0202 0.3756 -0.0102 0.0000 0.0000 -0.0156 0.0000 0.0000 0.0128 0.0011 ( 49.36%) -0.7026* N 18 s( 0.03%)p99.99( 99.57%)d15.41( 0.40%) 0.0000 0.0160 -0.0026 0.0004 0.9204 0.0137 0.3851 0.0071 0.0000 0.0000 0.0439 0.0000 0.0000 -0.0460 0.0003 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 15. BD ( 1) C 13 - N 16 90.0 181.4 90.0 182.9 1.4 -- -- -- 17. BD ( 1) C 17 - N 18 90.0 292.0 90.0 291.0 1.0 90.0 113.5 1.5 18. BD ( 2) C 17 - N 18 90.0 292.0 0.0 0.0 90.0 0.0 0.0 90.0 19. BD ( 3) C 17 - N 18 90.0 292.0 90.0 22.0 90.0 90.0 22.8 89.2 27. LP ( 1) N 18 -- -- 90.0 291.9 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /149. BD*( 1) C 5 - N 16 2.55 0.77 0.040 2. BD ( 1) C 1 - H 3 /153. BD*( 1) C 6 - N 16 2.55 0.77 0.040 3. BD ( 1) C 1 - H 4 /156. BD*( 1) C 13 - N 16 2.64 0.74 0.040 4. BD ( 1) C 1 - N 16 / 51. RY*( 2) C 5 0.82 1.60 0.032 4. BD ( 1) C 1 - N 16 / 61. RY*( 2) C 6 0.82 1.60 0.032 4. BD ( 1) C 1 - N 16 / 95. RY*( 2) C 13 1.13 1.57 0.038 4. BD ( 1) C 1 - N 16 /146. BD*( 1) C 5 - H 7 1.05 1.20 0.032 4. BD ( 1) C 1 - N 16 /149. BD*( 1) C 5 - N 16 0.68 0.97 0.023 4. BD ( 1) C 1 - N 16 /151. BD*( 1) C 6 - H 11 1.05 1.20 0.032 4. BD ( 1) C 1 - N 16 /153. BD*( 1) C 6 - N 16 0.68 0.97 0.023 4. BD ( 1) C 1 - N 16 /156. BD*( 1) C 13 - N 16 0.71 0.94 0.023 4. BD ( 1) C 1 - N 16 /157. BD*( 1) C 13 - C 17 1.59 1.18 0.039 5. BD ( 1) C 5 - H 7 /145. BD*( 1) C 1 - N 16 2.58 0.76 0.040 6. BD ( 1) C 5 - H 8 /156. BD*( 1) C 13 - N 16 3.00 0.74 0.042 7. BD ( 1) C 5 - H 9 /153. BD*( 1) C 6 - N 16 2.59 0.77 0.040 8. BD ( 1) C 5 - N 16 / 29. RY*( 2) C 1 0.95 1.60 0.035 8. BD ( 1) C 5 - N 16 / 60. RY*( 1) C 6 1.27 1.59 0.040 8. BD ( 1) C 5 - N 16 / 94. RY*( 1) C 13 1.22 1.81 0.042 8. BD ( 1) C 5 - N 16 /142. BD*( 1) C 1 - H 2 1.06 1.18 0.032 8. BD ( 1) C 5 - N 16 /145. BD*( 1) C 1 - N 16 0.71 0.96 0.023 8. BD ( 1) C 5 - N 16 /152. BD*( 1) C 6 - H 12 1.01 1.19 0.031 8. BD ( 1) C 5 - N 16 /153. BD*( 1) C 6 - N 16 0.64 0.96 0.022 8. BD ( 1) C 5 - N 16 /155. BD*( 1) C 13 - H 15 0.99 1.17 0.030 8. BD ( 1) C 5 - N 16 /156. BD*( 1) C 13 - N 16 0.56 0.94 0.021 9. BD ( 1) C 6 - H 10 /156. BD*( 1) C 13 - N 16 3.00 0.74 0.042 10. BD ( 1) C 6 - H 11 /145. BD*( 1) C 1 - N 16 2.58 0.76 0.040 11. BD ( 1) C 6 - H 12 /149. BD*( 1) C 5 - N 16 2.59 0.77 0.040 12. BD ( 1) C 6 - N 16 / 29. RY*( 2) C 1 0.95 1.60 0.035 12. BD ( 1) C 6 - N 16 / 50. RY*( 1) C 5 1.27 1.59 0.040 12. BD ( 1) C 6 - N 16 / 94. RY*( 1) C 13 1.22 1.81 0.042 12. BD ( 1) C 6 - N 16 /143. BD*( 1) C 1 - H 3 1.06 1.18 0.032 12. BD ( 1) C 6 - N 16 /145. BD*( 1) C 1 - N 16 0.71 0.96 0.023 12. BD ( 1) C 6 - N 16 /148. BD*( 1) C 5 - H 9 1.01 1.19 0.031 12. BD ( 1) C 6 - N 16 /149. BD*( 1) C 5 - N 16 0.64 0.96 0.022 12. BD ( 1) C 6 - N 16 /154. BD*( 1) C 13 - H 14 0.99 1.17 0.030 12. BD ( 1) C 6 - N 16 /156. BD*( 1) C 13 - N 16 0.56 0.94 0.021 13. BD ( 1) C 13 - H 14 /123. RY*( 2) C 17 1.12 1.45 0.036 13. BD ( 1) C 13 - H 14 /153. BD*( 1) C 6 - N 16 2.64 0.78 0.041 13. BD ( 1) C 13 - H 14 /157. BD*( 1) C 13 - C 17 0.97 0.99 0.028 13. BD ( 1) C 13 - H 14 /158. BD*( 1) C 17 - N 18 3.72 1.46 0.066 13. BD ( 1) C 13 - H 14 /159. BD*( 2) C 17 - N 18 4.47 0.67 0.049 13. BD ( 1) C 13 - H 14 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 14. BD ( 1) C 13 - H 15 /123. RY*( 2) C 17 1.12 1.45 0.036 14. BD ( 1) C 13 - H 15 /149. BD*( 1) C 5 - N 16 2.64 0.78 0.041 14. BD ( 1) C 13 - H 15 /157. BD*( 1) C 13 - C 17 0.97 0.99 0.028 14. BD ( 1) C 13 - H 15 /158. BD*( 1) C 17 - N 18 3.72 1.46 0.066 14. BD ( 1) C 13 - H 15 /159. BD*( 2) C 17 - N 18 4.47 0.67 0.049 14. BD ( 1) C 13 - H 15 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 15. BD ( 1) C 13 - N 16 / 28. RY*( 1) C 1 1.30 1.60 0.041 15. BD ( 1) C 13 - N 16 / 51. RY*( 2) C 5 0.86 1.60 0.033 15. BD ( 1) C 13 - N 16 / 61. RY*( 2) C 6 0.86 1.60 0.033 15. BD ( 1) C 13 - N 16 /124. RY*( 3) C 17 0.61 1.62 0.028 15. BD ( 1) C 13 - N 16 /144. BD*( 1) C 1 - H 4 0.97 1.19 0.031 15. BD ( 1) C 13 - N 16 /147. BD*( 1) C 5 - H 8 0.95 1.19 0.030 15. BD ( 1) C 13 - N 16 /149. BD*( 1) C 5 - N 16 0.53 0.97 0.020 15. BD ( 1) C 13 - N 16 /150. BD*( 1) C 6 - H 10 0.95 1.19 0.030 15. BD ( 1) C 13 - N 16 /153. BD*( 1) C 6 - N 16 0.53 0.97 0.020 15. BD ( 1) C 13 - N 16 /158. BD*( 1) C 17 - N 18 2.05 1.64 0.052 15. BD ( 1) C 13 - N 16 /160. BD*( 3) C 17 - N 18 2.08 0.85 0.038 16. BD ( 1) C 13 - C 17 /132. RY*( 1) N 18 2.55 2.46 0.071 16. BD ( 1) C 13 - C 17 /145. BD*( 1) C 1 - N 16 1.53 0.96 0.034 16. BD ( 1) C 13 - C 17 /154. BD*( 1) C 13 - H 14 0.61 1.16 0.024 16. BD ( 1) C 13 - C 17 /155. BD*( 1) C 13 - H 15 0.61 1.16 0.024 16. BD ( 1) C 13 - C 17 /158. BD*( 1) C 17 - N 18 5.11 1.63 0.082 17. BD ( 1) C 17 - N 18 / 96. RY*( 3) C 13 0.54 2.41 0.032 17. BD ( 1) C 17 - N 18 /122. RY*( 1) C 17 1.17 1.74 0.040 17. BD ( 1) C 17 - N 18 /157. BD*( 1) C 13 - C 17 5.25 1.47 0.079 18. BD ( 2) C 17 - N 18 /154. BD*( 1) C 13 - H 14 2.02 0.76 0.035 18. BD ( 2) C 17 - N 18 /155. BD*( 1) C 13 - H 15 2.02 0.76 0.035 19. BD ( 3) C 17 - N 18 / 97. RY*( 4) C 13 0.50 1.70 0.026 19. BD ( 3) C 17 - N 18 /154. BD*( 1) C 13 - H 14 0.62 0.76 0.019 19. BD ( 3) C 17 - N 18 /155. BD*( 1) C 13 - H 15 0.62 0.76 0.019 19. BD ( 3) C 17 - N 18 /156. BD*( 1) C 13 - N 16 6.38 0.53 0.052 20. CR ( 1) C 1 / 38. RY*( 1) H 2 0.54 10.77 0.068 20. CR ( 1) C 1 / 42. RY*( 1) H 3 0.54 10.77 0.068 20. CR ( 1) C 1 / 46. RY*( 1) H 4 0.55 10.76 0.069 21. CR ( 1) C 5 / 70. RY*( 1) H 7 0.62 10.81 0.073 21. CR ( 1) C 5 / 74. RY*( 1) H 8 0.54 10.76 0.068 21. CR ( 1) C 5 / 78. RY*( 1) H 9 0.53 10.76 0.068 22. CR ( 1) C 6 / 82. RY*( 1) H 10 0.54 10.76 0.068 22. CR ( 1) C 6 / 86. RY*( 1) H 11 0.62 10.81 0.073 22. CR ( 1) C 6 / 90. RY*( 1) H 12 0.53 10.76 0.068 23. CR ( 1) C 13 /104. RY*( 1) H 14 0.56 10.82 0.069 23. CR ( 1) C 13 /108. RY*( 1) H 15 0.56 10.82 0.069 23. CR ( 1) C 13 /120. RY*( 9) N 16 0.74 11.12 0.081 23. CR ( 1) C 13 /122. RY*( 1) C 17 1.23 10.86 0.104 23. CR ( 1) C 13 /158. BD*( 1) C 17 - N 18 3.56 11.06 0.177 24. CR ( 1) N 16 / 30. RY*( 3) C 1 0.76 15.43 0.097 24. CR ( 1) N 16 / 52. RY*( 3) C 5 0.78 15.39 0.098 24. CR ( 1) N 16 / 62. RY*( 3) C 6 0.78 15.39 0.098 25. CR ( 1) C 17 / 95. RY*( 2) C 13 1.10 10.92 0.098 25. CR ( 1) C 17 /132. RY*( 1) N 18 0.91 11.82 0.093 25. CR ( 1) C 17 /133. RY*( 2) N 18 0.85 11.40 0.088 25. CR ( 1) C 17 /158. BD*( 1) C 17 - N 18 0.74 10.99 0.081 26. CR ( 1) N 18 /122. RY*( 1) C 17 6.68 14.77 0.282 26. CR ( 1) N 18 /157. BD*( 1) C 13 - C 17 4.76 14.50 0.236 27. LP ( 1) N 18 /122. RY*( 1) C 17 16.69 1.20 0.127 27. LP ( 1) N 18 /126. RY*( 5) C 17 0.81 4.49 0.054 27. LP ( 1) N 18 /157. BD*( 1) C 13 - C 17 12.71 0.94 0.098 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H11N2) 1. BD ( 1) C 1 - H 2 1.99104 -0.72679 149(v) 2. BD ( 1) C 1 - H 3 1.99104 -0.72679 153(v) 3. BD ( 1) C 1 - H 4 1.98974 -0.72525 156(v) 4. BD ( 1) C 1 - N 16 1.98350 -0.92283 157(v),95(v),146(v),151(v) 51(v),61(v),156(g),149(g) 153(g) 5. BD ( 1) C 5 - H 7 1.98996 -0.72015 145(v) 6. BD ( 1) C 5 - H 8 1.98975 -0.72135 156(v) 7. BD ( 1) C 5 - H 9 1.99102 -0.72198 153(v) 8. BD ( 1) C 5 - N 16 1.98448 -0.92015 60(v),94(v),142(v),152(v) 155(v),29(v),145(g),153(g) 156(g) 9. BD ( 1) C 6 - H 10 1.98975 -0.72135 156(v) 10. BD ( 1) C 6 - H 11 1.98996 -0.72015 145(v) 11. BD ( 1) C 6 - H 12 1.99102 -0.72198 149(v) 12. BD ( 1) C 6 - N 16 1.98448 -0.92015 50(v),94(v),143(v),148(v) 154(v),29(v),145(g),149(g) 156(g) 13. BD ( 1) C 13 - H 14 1.97039 -0.74003 159(v),158(v),153(v),123(v) 160(v),157(g) 14. BD ( 1) C 13 - H 15 1.97039 -0.74003 159(v),158(v),149(v),123(v) 160(v),157(g) 15. BD ( 1) C 13 - N 16 1.97747 -0.92413 160(v),158(v),28(v),144(v) 147(v),150(v),51(v),61(v) 124(v),149(g),153(g) 16. BD ( 1) C 13 - C 17 1.98886 -0.91560 158(g),132(v),145(v),154(g) 155(g) 17. BD ( 1) C 17 - N 18 1.99595 -1.21720 157(g),122(g),96(v) 18. BD ( 2) C 17 - N 18 1.98640 -0.50922 154(v),155(v) 19. BD ( 3) C 17 - N 18 1.96827 -0.50996 156(v),154(v),155(v),97(v) 20. CR ( 1) C 1 1.99946 -10.30706 46(v),38(v),42(v) 21. CR ( 1) C 5 1.99945 -10.30162 70(v),74(v),78(v) 22. CR ( 1) C 6 1.99945 -10.30162 86(v),82(v),90(v) 23. CR ( 1) C 13 1.99915 -10.34250 158(v),122(v),120(v),104(v) 108(v) 24. CR ( 1) N 16 1.99950 -14.50021 52(v),62(v),30(v) 25. CR ( 1) C 17 1.99940 -10.27373 95(v),132(v),133(v),158(g) 26. CR ( 1) N 18 1.99965 -14.25138 122(v),157(v) 27. LP ( 1) N 18 1.96784 -0.68178 122(v),157(v),126(v) 28. RY*( 1) C 1 0.00310 0.67163 29. RY*( 2) C 1 0.00304 0.67762 30. RY*( 3) C 1 0.00137 0.93121 31. RY*( 4) C 1 0.00027 0.82960 32. RY*( 5) C 1 0.00002 1.88644 33. RY*( 6) C 1 0.00001 2.00942 34. RY*( 7) C 1 0.00002 2.09794 35. RY*( 8) C 1 0.00001 1.99175 36. RY*( 9) C 1 0.00001 2.13682 37. RY*( 10) C 1 0.00000 3.86301 38. RY*( 1) H 2 0.00051 0.46156 39. RY*( 2) H 2 0.00006 2.15787 40. RY*( 3) H 2 0.00005 2.14787 41. RY*( 4) H 2 0.00000 2.75748 42. RY*( 1) H 3 0.00051 0.46156 43. RY*( 2) H 3 0.00006 2.15787 44. RY*( 3) H 3 0.00005 2.14787 45. RY*( 4) H 3 0.00000 2.75748 46. RY*( 1) H 4 0.00046 0.45756 47. RY*( 2) H 4 0.00005 2.15431 48. RY*( 3) H 4 0.00006 2.15937 49. RY*( 4) H 4 0.00000 2.76452 50. RY*( 1) C 5 0.00309 0.66729 51. RY*( 2) C 5 0.00283 0.67229 52. RY*( 3) C 5 0.00149 0.89008 53. RY*( 4) C 5 0.00029 0.83125 54. RY*( 5) C 5 0.00001 1.99752 55. RY*( 6) C 5 0.00002 1.92676 56. RY*( 7) C 5 0.00002 2.01100 57. RY*( 8) C 5 0.00002 2.18613 58. RY*( 9) C 5 0.00002 2.07534 59. RY*( 10) C 5 0.00000 3.83412 60. RY*( 1) C 6 0.00309 0.66729 61. RY*( 2) C 6 0.00283 0.67229 62. RY*( 3) C 6 0.00149 0.89008 63. RY*( 4) C 6 0.00029 0.83125 64. RY*( 5) C 6 0.00001 1.99752 65. RY*( 6) C 6 0.00002 1.92676 66. RY*( 7) C 6 0.00002 2.01100 67. RY*( 8) C 6 0.00002 2.18613 68. RY*( 9) C 6 0.00002 2.07534 69. RY*( 10) C 6 0.00000 3.83412 70. RY*( 1) H 7 0.00062 0.50560 71. RY*( 2) H 7 0.00006 2.18106 72. RY*( 3) H 7 0.00005 2.16960 73. RY*( 4) H 7 0.00001 2.75519 74. RY*( 1) H 8 0.00048 0.46248 75. RY*( 2) H 8 0.00005 2.16545 76. RY*( 3) H 8 0.00005 2.14715 77. RY*( 4) H 8 0.00000 2.76652 78. RY*( 1) H 9 0.00050 0.46296 79. RY*( 2) H 9 0.00005 2.15408 80. RY*( 3) H 9 0.00005 2.15669 81. RY*( 4) H 9 0.00000 2.76597 82. RY*( 1) H 10 0.00048 0.46248 83. RY*( 2) H 10 0.00005 2.16545 84. RY*( 3) H 10 0.00005 2.14715 85. RY*( 4) H 10 0.00000 2.76652 86. RY*( 1) H 11 0.00062 0.50560 87. RY*( 2) H 11 0.00006 2.18106 88. RY*( 3) H 11 0.00005 2.16960 89. RY*( 4) H 11 0.00001 2.75519 90. RY*( 1) H 12 0.00050 0.46296 91. RY*( 2) H 12 0.00005 2.15408 92. RY*( 3) H 12 0.00005 2.15669 93. RY*( 4) H 12 0.00000 2.76597 94. RY*( 1) C 13 0.00384 0.88528 95. RY*( 2) C 13 0.00324 0.64936 96. RY*( 3) C 13 0.00182 1.19154 97. RY*( 4) C 13 0.00064 1.18571 98. RY*( 5) C 13 0.00038 1.94416 99. RY*( 6) C 13 0.00037 1.33349 100. RY*( 7) C 13 0.00004 1.99915 101. RY*( 8) C 13 0.00003 4.09625 102. RY*( 9) C 13 0.00001 1.97680 103. RY*( 10) C 13 0.00001 1.99139 104. RY*( 1) H 14 0.00094 0.47823 105. RY*( 2) H 14 0.00005 2.18439 106. RY*( 3) H 14 0.00005 2.16578 107. RY*( 4) H 14 0.00001 2.74346 108. RY*( 1) H 15 0.00094 0.47823 109. RY*( 2) H 15 0.00005 2.18439 110. RY*( 3) H 15 0.00005 2.16578 111. RY*( 4) H 15 0.00001 2.74346 112. RY*( 1) N 16 0.00075 1.51296 113. RY*( 2) N 16 0.00075 1.57188 114. RY*( 3) N 16 0.00068 1.71945 115. RY*( 4) N 16 0.00065 1.94769 116. RY*( 5) N 16 0.00061 1.72990 117. RY*( 6) N 16 0.00057 2.03467 118. RY*( 7) N 16 0.00040 1.26547 119. RY*( 8) N 16 0.00022 1.12448 120. RY*( 9) N 16 0.00021 0.77734 121. RY*( 10) N 16 0.00001 3.81910 122. RY*( 1) C 17 0.01850 0.52131 123. RY*( 2) C 17 0.00266 0.70691 124. RY*( 3) C 17 0.00211 0.69740 125. RY*( 4) C 17 0.00086 0.93527 126. RY*( 5) C 17 0.00009 3.80468 127. RY*( 6) C 17 0.00002 2.61307 128. RY*( 7) C 17 0.00003 1.72125 129. RY*( 8) C 17 0.00001 1.86708 130. RY*( 9) C 17 0.00001 2.16937 131. RY*( 10) C 17 0.00000 1.61527 132. RY*( 1) N 18 0.00222 1.54141 133. RY*( 2) N 18 0.00016 1.12181 134. RY*( 3) N 18 0.00002 0.98132 135. RY*( 4) N 18 0.00000 3.81658 136. RY*( 5) N 18 0.00001 0.64923 137. RY*( 6) N 18 0.00001 1.72345 138. RY*( 7) N 18 0.00000 1.59879 139. RY*( 8) N 18 0.00000 1.70781 140. RY*( 9) N 18 0.00000 1.77988 141. RY*( 10) N 18 0.00000 1.65240 142. BD*( 1) C 1 - H 2 0.00470 0.26294 143. BD*( 1) C 1 - H 3 0.00470 0.26294 144. BD*( 1) C 1 - H 4 0.00406 0.26672 145. BD*( 1) C 1 - N 16 0.01630 0.04343 146. BD*( 1) C 5 - H 7 0.00556 0.27686 147. BD*( 1) C 5 - H 8 0.00412 0.26946 148. BD*( 1) C 5 - H 9 0.00443 0.26685 149. BD*( 1) C 5 - N 16 0.01787 0.04443 150. BD*( 1) C 6 - H 10 0.00412 0.26946 151. BD*( 1) C 6 - H 11 0.00556 0.27686 152. BD*( 1) C 6 - H 12 0.00443 0.26685 153. BD*( 1) C 6 - N 16 0.01787 0.04443 154. BD*( 1) C 13 - H 14 0.01270 0.24914 155. BD*( 1) C 13 - H 15 0.01270 0.24914 156. BD*( 1) C 13 - N 16 0.04332 0.01927 157. BD*( 1) C 13 - C 17 0.02336 0.25338 158. BD*( 1) C 17 - N 18 0.00989 0.71767 159. BD*( 2) C 17 - N 18 0.02867 -0.07051 160. BD*( 3) C 17 - N 18 0.01520 -0.07046 ------------------------------- Total Lewis 53.68735 ( 99.4210%) Valence non-Lewis 0.23955 ( 0.4436%) Rydberg non-Lewis 0.07310 ( 0.1354%) ------------------------------- Total unit 1 54.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-131|SP|RB3LYP|6-31G(d,p)|C5H11N2(1+)|KK2311 |21-Nov-2013|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity in t=ultrafine scf=conver=9||KK_CN_MOs||1,1|C,0,-1.02157001,1.8447016,0.| H,0,-0.65802171,2.35049372,0.89494692|H,0,-0.65802171,2.35049372,-0.89 494692|H,0,-2.1111256,1.82654817,0.|C,0,-1.02157001,-0.29383946,-1.237 44566|C,0,-1.02157001,-0.29383946,1.23744566|H,0,-0.64884054,-1.317772 88,-1.23350951|H,0,-2.11108458,-0.28907357,-1.21616752|H,0,-0.66168748 ,0.23607072,-2.11993185|H,0,-2.11108458,-0.28907357,1.21616752|H,0,-0. 64884054,-1.31777288,1.23350951|H,0,-0.66168748,0.23607072,2.11993185| C,0,1.00675801,0.45760666,0.|H,0,1.32678079,1.00851073,-0.88876755|H,0 ,1.32678079,1.00851073,0.88876755|N,0,-0.51914076,0.41905221,0.|C,0,1. 5811852,-0.88453007,0.|N,0,2.01591698,-1.95956666,0.||Version=EM64W-G0 9RevD.01|State=1-A'|HF=-306.3937622|RMSD=5.098e-010|Dipole=-1.4394673, 1.7524116,0.|Quadrupole=0.2793606,-1.6027239,1.3233633,2.8709418,0.,0. |PG=CS [SG(C3H1N2),X(C2H10)]||@ IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 1 minutes 29.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 21 14:41:36 2013.