Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4504. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 09-Mar-2015 ****************************************** %chk=H:\Inorganic Computational\MWT_N(CH3)3(CH2CN)+_NBO.chk Default route: MaxDisk=10GB --------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------- 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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; -------------------- N(CH3)3 (CH2CN)+ NBO -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0.6669 -0.01849 0. C 0.586 -0.88691 -1.23742 H -0.36235 -1.42357 -1.23343 H 0.65637 -0.25027 -2.11994 H 1.41766 -1.59076 -1.21615 C 0.586 -0.88691 1.23743 H 0.65637 -0.25027 2.11994 H -0.36235 -1.42357 1.23343 H 1.41766 -1.59076 1.21615 C 1.97482 0.73932 0. H 2.02686 1.36004 -0.89495 H 2.02686 1.36004 0.89494 H 2.79156 0.01794 0. C -0.46838 1.00181 0. H -0.35392 1.62854 0.88877 H -0.35392 1.62853 -0.88878 C -1.7768 0.35428 0. N -2.80555 -0.18086 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.666900 -0.018491 0.000000 2 6 0 0.585995 -0.886912 -1.237424 3 1 0 -0.362349 -1.423570 -1.233431 4 1 0 0.656366 -0.250269 -2.119939 5 1 0 1.417659 -1.590759 -1.216151 6 6 0 0.585995 -0.886909 1.237426 7 1 0 0.656367 -0.250265 2.119939 8 1 0 -0.362349 -1.423568 1.233434 9 1 0 1.417660 -1.590756 1.216154 10 6 0 1.974815 0.739319 -0.000001 11 1 0 2.026859 1.360039 -0.894946 12 1 0 2.026859 1.360040 0.894943 13 1 0 2.791557 0.017938 0.000000 14 6 0 -0.468376 1.001808 -0.000001 15 1 0 -0.353917 1.628535 0.888772 16 1 0 -0.353917 1.628534 -0.888775 17 6 0 -1.776803 0.354281 0.000000 18 7 0 -2.805551 -0.180856 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513908 0.000000 3 H 2.134233 1.089667 0.000000 4 H 2.132598 1.090458 1.788942 0.000000 5 H 2.124780 1.089733 1.787926 1.786984 0.000000 6 C 1.513908 2.474850 2.700462 3.417918 2.684606 7 H 2.132597 3.417917 3.695878 4.239878 3.675049 8 H 2.134234 2.700462 2.466865 3.695879 3.032631 9 H 2.124780 2.684606 3.032631 3.675050 2.432305 10 C 1.511594 2.470762 3.414934 2.685466 2.686765 11 H 2.133251 2.691128 3.683933 2.443758 3.030100 12 H 2.133251 3.416412 4.241082 3.682507 3.679002 13 H 2.124969 2.685978 3.680546 3.020781 2.440190 14 C 1.526388 2.492023 2.723059 2.706821 3.428929 15 H 2.131825 3.425145 3.717413 3.688213 4.234742 16 H 2.131825 2.707851 3.071514 2.462994 3.689106 17 C 2.471972 2.941869 2.585109 3.283281 3.932784 18 N 3.476245 3.678630 3.005815 4.060028 4.615447 6 7 8 9 10 6 C 0.000000 7 H 1.090457 0.000000 8 H 1.089667 1.788942 0.000000 9 H 1.089734 1.786984 1.787927 0.000000 10 C 2.470762 2.685466 3.414934 2.686765 0.000000 11 H 3.416413 3.682507 4.241083 3.679002 1.090380 12 H 2.691127 2.443756 3.683933 3.030099 1.090380 13 H 2.685977 3.020780 3.680546 2.440188 1.089705 14 C 2.492022 2.706821 2.723059 3.428929 2.457251 15 H 2.707850 2.462993 3.071514 3.689105 2.646434 16 H 3.425145 3.688214 3.717414 4.234742 2.646434 17 C 2.941868 3.283281 2.585109 3.932784 3.771325 18 N 3.678630 4.060029 3.005816 4.615448 4.868123 11 12 13 14 15 11 H 0.000000 12 H 1.789889 0.000000 13 H 1.785196 1.785196 0.000000 14 C 2.674968 2.674968 3.405167 0.000000 15 H 2.986944 2.395876 3.643891 1.093529 0.000000 16 H 2.395876 2.986944 3.643892 1.093529 1.777547 17 C 4.034888 4.034888 4.580725 1.459888 2.106714 18 N 5.150483 5.150482 5.600637 2.619367 3.174007 16 17 18 16 H 0.000000 17 C 2.106715 0.000000 18 N 3.174007 1.159609 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.666900 -0.018491 0.000000 2 6 0 0.585995 -0.886912 -1.237424 3 1 0 -0.362349 -1.423570 -1.233431 4 1 0 0.656366 -0.250269 -2.119939 5 1 0 1.417659 -1.590759 -1.216151 6 6 0 0.585995 -0.886909 1.237426 7 1 0 0.656367 -0.250265 2.119939 8 1 0 -0.362349 -1.423568 1.233434 9 1 0 1.417660 -1.590756 1.216154 10 6 0 1.974815 0.739319 -0.000001 11 1 0 2.026859 1.360039 -0.894946 12 1 0 2.026859 1.360040 0.894943 13 1 0 2.791557 0.017938 0.000000 14 6 0 -0.468376 1.001808 -0.000001 15 1 0 -0.353917 1.628535 0.888772 16 1 0 -0.353917 1.628534 -0.888775 17 6 0 -1.776803 0.354281 0.000000 18 7 0 -2.805551 -0.180856 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765803 1.7564339 1.7396885 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 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 315.9058598422 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. 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) = -306.393770308 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -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 -10.47140 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40308 -1.21469 -1.07876 -0.97240 Alpha occ. eigenvalues -- -0.94005 -0.93738 -0.83533 -0.74402 -0.72367 Alpha occ. eigenvalues -- -0.71782 -0.66918 -0.65224 -0.61722 -0.60855 Alpha occ. eigenvalues -- -0.60036 -0.59333 -0.59177 -0.59112 -0.52555 Alpha occ. eigenvalues -- -0.50892 -0.50048 Alpha virt. eigenvalues -- -0.18183 -0.14118 -0.12381 -0.08298 -0.07808 Alpha virt. eigenvalues -- -0.07107 -0.06115 -0.04149 -0.03693 -0.03558 Alpha virt. eigenvalues -- -0.02097 -0.02023 -0.01672 0.00411 0.01291 Alpha virt. eigenvalues -- 0.02381 0.03357 0.03897 0.17188 0.27894 Alpha virt. eigenvalues -- 0.27956 0.28843 0.29388 0.34991 0.36062 Alpha virt. eigenvalues -- 0.39365 0.41893 0.44265 0.47140 0.49041 Alpha virt. eigenvalues -- 0.51999 0.52643 0.54754 0.57855 0.58818 Alpha virt. eigenvalues -- 0.60940 0.61922 0.63650 0.64205 0.66896 Alpha virt. eigenvalues -- 0.68196 0.68246 0.69544 0.71481 0.72655 Alpha virt. eigenvalues -- 0.73282 0.74515 0.77622 0.77825 0.80149 Alpha virt. eigenvalues -- 0.81860 0.82387 0.99768 1.02748 1.09795 Alpha virt. eigenvalues -- 1.24655 1.25279 1.26100 1.26315 1.29062 Alpha virt. eigenvalues -- 1.30687 1.34489 1.37104 1.45171 1.52359 Alpha virt. eigenvalues -- 1.55026 1.60004 1.60936 1.61381 1.63369 Alpha virt. eigenvalues -- 1.65753 1.66702 1.68696 1.68959 1.76404 Alpha virt. eigenvalues -- 1.77187 1.81553 1.82005 1.82651 1.83825 Alpha virt. eigenvalues -- 1.86019 1.86804 1.89077 1.89091 1.90518 Alpha virt. eigenvalues -- 1.90879 1.92028 1.94658 1.97168 2.07532 Alpha virt. eigenvalues -- 2.10270 2.11241 2.16830 2.20414 2.21351 Alpha virt. eigenvalues -- 2.31451 2.38771 2.40794 2.43289 2.43652 Alpha virt. eigenvalues -- 2.45536 2.46556 2.47904 2.49433 2.53353 Alpha virt. eigenvalues -- 2.61615 2.65556 2.67043 2.67452 2.71158 Alpha virt. eigenvalues -- 2.71236 2.73172 2.76834 2.80024 2.94405 Alpha virt. eigenvalues -- 2.99815 3.03127 3.03352 3.15005 3.19422 Alpha virt. eigenvalues -- 3.20224 3.21974 3.22346 3.23270 3.29896 Alpha virt. eigenvalues -- 3.31094 3.90477 3.97323 4.09731 4.30694 Alpha virt. eigenvalues -- 4.32286 4.33552 4.54453 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.66835 -14.51515 -10.47140 -10.42987 -10.42456 1 1 N 1S 0.99273 0.00000 -0.00008 -0.00003 0.00000 2 2S 0.03465 0.00002 0.00001 0.00025 0.00000 3 2PX -0.00003 -0.00002 -0.00007 0.00001 0.00000 4 2PY 0.00007 0.00001 -0.00002 0.00003 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 6 3S 0.00345 0.00001 0.00236 0.00069 0.00000 7 3PX 0.00004 0.00001 -0.00077 0.00050 0.00000 8 3PY -0.00018 0.00008 0.00124 0.00027 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 10 4XX -0.00834 0.00001 -0.00019 -0.00030 0.00000 11 4YY -0.00834 0.00001 -0.00025 -0.00010 0.00000 12 4ZZ -0.00833 0.00002 -0.00009 0.00003 0.00000 13 4XY 0.00000 -0.00001 0.00020 -0.00022 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00036 16 2 C 1S 0.00000 0.00000 -0.00020 -0.00098 -0.70098 17 2S -0.00002 -0.00002 -0.00046 -0.00045 -0.03549 18 2PX 0.00002 0.00000 0.00008 -0.00012 -0.00005 19 2PY 0.00015 0.00000 -0.00014 -0.00009 -0.00034 20 2PZ 0.00021 0.00000 0.00000 -0.00001 -0.00061 21 3S -0.00024 0.00011 0.00171 0.00149 0.01214 22 3PX -0.00001 -0.00004 -0.00091 0.00125 0.00000 23 3PY -0.00003 0.00003 0.00119 0.00095 -0.00001 24 3PZ -0.00008 0.00002 0.00020 0.00015 0.00158 25 4XX 0.00001 -0.00001 -0.00014 -0.00009 0.00613 26 4YY 0.00010 -0.00001 -0.00007 -0.00006 0.00615 27 4ZZ 0.00018 -0.00001 -0.00011 -0.00011 0.00631 28 4XY 0.00001 0.00000 -0.00009 0.00008 0.00000 29 4XZ 0.00001 0.00000 -0.00004 0.00006 0.00000 30 4YZ 0.00014 0.00000 0.00006 0.00005 0.00004 31 3 H 1S -0.00002 0.00000 -0.00014 0.00003 -0.00005 32 2S -0.00001 -0.00004 -0.00035 0.00076 -0.00213 33 3PX -0.00002 -0.00001 0.00007 0.00003 0.00009 34 3PY -0.00003 0.00000 -0.00009 0.00001 0.00006 35 3PZ -0.00004 0.00000 -0.00001 -0.00001 -0.00009 36 4 H 1S -0.00002 -0.00001 -0.00020 -0.00016 0.00008 37 2S -0.00005 -0.00001 -0.00043 -0.00049 -0.00133 38 3PX 0.00000 0.00000 0.00006 -0.00008 -0.00001 39 3PY -0.00002 0.00000 -0.00006 -0.00004 -0.00012 40 3PZ -0.00005 0.00000 -0.00002 -0.00002 0.00008 41 5 H 1S -0.00002 0.00000 0.00004 -0.00014 -0.00006 42 2S -0.00003 0.00001 0.00063 -0.00039 -0.00208 43 3PX 0.00001 0.00000 -0.00003 -0.00007 -0.00008 44 3PY -0.00004 0.00000 0.00001 -0.00006 0.00008 45 3PZ -0.00004 0.00000 0.00000 0.00000 -0.00009 46 6 C 1S 0.00000 0.00000 -0.00020 -0.00098 0.70342 47 2S -0.00002 -0.00002 -0.00046 -0.00045 0.03561 48 2PX 0.00002 0.00000 0.00008 -0.00012 0.00005 49 2PY 0.00015 0.00000 -0.00014 -0.00009 0.00034 50 2PZ -0.00021 0.00000 0.00000 0.00001 -0.00061 51 3S -0.00024 0.00011 0.00171 0.00149 -0.01218 52 3PX -0.00001 -0.00004 -0.00091 0.00125 0.00000 53 3PY -0.00003 0.00003 0.00119 0.00095 0.00001 54 3PZ 0.00008 -0.00002 -0.00020 -0.00015 0.00158 55 4XX 0.00001 -0.00001 -0.00014 -0.00009 -0.00615 56 4YY 0.00010 -0.00001 -0.00007 -0.00006 -0.00617 57 4ZZ 0.00018 -0.00001 -0.00011 -0.00011 -0.00633 58 4XY 0.00001 0.00000 -0.00009 0.00008 0.00000 59 4XZ -0.00001 0.00000 0.00004 -0.00006 0.00000 60 4YZ -0.00014 0.00000 -0.00006 -0.00005 0.00004 61 7 H 1S -0.00002 -0.00001 -0.00020 -0.00016 -0.00008 62 2S -0.00005 -0.00001 -0.00043 -0.00049 0.00134 63 3PX 0.00000 0.00000 0.00006 -0.00008 0.00001 64 3PY -0.00002 0.00000 -0.00006 -0.00004 0.00012 65 3PZ 0.00005 0.00000 0.00002 0.00002 0.00008 66 8 H 1S -0.00002 0.00000 -0.00014 0.00003 0.00005 67 2S -0.00001 -0.00004 -0.00035 0.00076 0.00213 68 3PX -0.00002 -0.00001 0.00007 0.00003 -0.00009 69 3PY -0.00003 0.00000 -0.00009 0.00001 -0.00006 70 3PZ 0.00004 0.00000 0.00001 0.00001 -0.00009 71 9 H 1S -0.00002 0.00000 0.00004 -0.00014 0.00006 72 2S -0.00003 0.00001 0.00063 -0.00039 0.00208 73 3PX 0.00001 0.00000 -0.00003 -0.00007 0.00008 74 3PY -0.00004 0.00000 0.00001 -0.00006 -0.00008 75 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0.00000 0.00000 0.00000 0.00000 0.00000 156 157 158 159 160 156 4YY 0.00183 157 4ZZ 0.00024 0.00106 158 4XY 0.00000 0.00000 0.00246 159 4XZ 0.00000 0.00000 0.00000 0.00199 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00048 Gross orbital populations: 1 1 1 N 1S 1.99180 2 2S 0.78079 3 2PX 0.81236 4 2PY 0.81929 5 2PZ 0.83212 6 3S 0.89657 7 3PX 0.41732 8 3PY 0.41572 9 3PZ 0.42412 10 4XX -0.00354 11 4YY -0.00515 12 4ZZ -0.00294 13 4XY 0.01279 14 4XZ 0.00790 15 4YZ 0.01193 16 2 C 1S 1.99208 17 2S 0.69457 18 2PX 0.77304 19 2PY 0.69677 20 2PZ 0.62062 21 3S 0.61495 22 3PX 0.36046 23 3PY 0.27315 24 3PZ 0.18363 25 4XX -0.00812 26 4YY -0.01194 27 4ZZ -0.00597 28 4XY 0.00944 29 4XZ 0.00185 30 4YZ 0.01366 31 3 H 1S 0.52215 32 2S 0.26127 33 3PX 0.00679 34 3PY 0.00368 35 3PZ 0.00165 36 4 H 1S 0.52550 37 2S 0.27897 38 3PX 0.00230 39 3PY 0.00337 40 3PZ 0.00620 41 5 H 1S 0.52489 42 2S 0.27569 43 3PX 0.00547 44 3PY 0.00480 45 3PZ 0.00164 46 6 C 1S 1.99208 47 2S 0.69457 48 2PX 0.77304 49 2PY 0.69678 50 2PZ 0.62062 51 3S 0.61495 52 3PX 0.36046 53 3PY 0.27315 54 3PZ 0.18363 55 4XX -0.00812 56 4YY -0.01194 57 4ZZ -0.00597 58 4XY 0.00944 59 4XZ 0.00185 60 4YZ 0.01366 61 7 H 1S 0.52550 62 2S 0.27896 63 3PX 0.00230 64 3PY 0.00337 65 3PZ 0.00620 66 8 H 1S 0.52215 67 2S 0.26127 68 3PX 0.00679 69 3PY 0.00368 70 3PZ 0.00165 71 9 H 1S 0.52489 72 2S 0.27569 73 3PX 0.00547 74 3PY 0.00480 75 3PZ 0.00164 76 10 C 1S 1.99212 77 2S 0.69528 78 2PX 0.60754 79 2PY 0.71576 80 2PZ 0.76730 81 3S 0.60998 82 3PX 0.16557 83 3PY 0.29134 84 3PZ 0.35013 85 4XX -0.00492 86 4YY -0.01209 87 4ZZ -0.00847 88 4XY 0.01290 89 4XZ 0.00208 90 4YZ 0.00981 91 11 H 1S 0.52538 92 2S 0.27737 93 3PX 0.00169 94 3PY 0.00419 95 3PZ 0.00605 96 12 H 1S 0.52538 97 2S 0.27737 98 3PX 0.00169 99 3PY 0.00419 100 3PZ 0.00605 101 13 H 1S 0.52431 102 2S 0.27392 103 3PX 0.00555 104 3PY 0.00411 105 3PZ 0.00228 106 14 C 1S 1.99236 107 2S 0.69445 108 2PX 0.62613 109 2PY 0.67481 110 2PZ 0.78777 111 3S 0.55970 112 3PX 0.16434 113 3PY 0.20936 114 3PZ 0.36892 115 4XX -0.00158 116 4YY -0.00992 117 4ZZ -0.00827 118 4XY 0.01531 119 4XZ 0.00440 120 4YZ 0.01102 121 15 H 1S 0.51998 122 2S 0.24854 123 3PX 0.00159 124 3PY 0.00416 125 3PZ 0.00619 126 16 H 1S 0.51998 127 2S 0.24854 128 3PX 0.00159 129 3PY 0.00416 130 3PZ 0.00619 131 17 C 1S 1.99209 132 2S 0.72393 133 2PX 0.76744 134 2PY 0.65637 135 2PZ 0.60709 136 3S 0.33042 137 3PX -0.00518 138 3PY 0.24529 139 3PZ 0.33939 140 4XX 0.00946 141 4YY -0.01759 142 4ZZ -0.02719 143 4XY 0.01019 144 4XZ 0.01044 145 4YZ 0.00368 146 18 N 1S 1.99293 147 2S 0.85931 148 2PX 0.87996 149 2PY 0.69034 150 2PZ 0.65763 151 3S 1.18702 152 3PX 0.39493 153 3PY 0.37654 154 3PZ 0.37853 155 4XX -0.01174 156 4YY -0.01693 157 4ZZ -0.02106 158 4XY 0.01243 159 4XZ 0.01164 160 4YZ 0.00291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.853189 0.229803 -0.027978 -0.029742 -0.028158 0.229803 2 C 0.229803 4.953209 0.387881 0.388589 0.389957 -0.044236 3 H -0.027978 0.387881 0.469177 -0.021637 -0.020526 -0.002683 4 H -0.029742 0.388589 -0.021637 0.497755 -0.022780 0.003663 5 H -0.028158 0.389957 -0.020526 -0.022780 0.490790 -0.003285 6 C 0.229803 -0.044236 -0.002683 0.003663 -0.003285 4.953209 7 H -0.029742 0.003663 0.000029 -0.000188 0.000030 0.388589 8 H -0.027978 -0.002683 0.002660 0.000029 -0.000363 0.387881 9 H -0.028158 -0.003285 -0.000363 0.000030 0.003275 0.389956 10 C 0.234948 -0.043504 0.003515 -0.002728 -0.002938 -0.043504 11 H -0.028732 -0.002931 0.000025 0.003107 -0.000404 0.003738 12 H -0.028732 0.003738 -0.000174 0.000011 0.000032 -0.002931 13 H -0.028042 -0.003011 -0.000007 -0.000379 0.002965 -0.003011 14 C 0.221322 -0.042348 -0.006129 -0.001304 0.003877 -0.042348 15 H -0.031021 0.003578 0.000103 0.000016 -0.000144 -0.002918 16 H -0.031021 -0.002918 -0.000257 0.003119 -0.000047 0.003578 17 C -0.037581 -0.005724 0.009689 -0.001204 0.000176 -0.005724 18 N -0.001097 -0.001584 0.002227 -0.000019 0.000025 -0.001584 7 8 9 10 11 12 1 N -0.029742 -0.027978 -0.028158 0.234948 -0.028732 -0.028732 2 C 0.003663 -0.002683 -0.003285 -0.043504 -0.002931 0.003738 3 H 0.000029 0.002660 -0.000363 0.003515 0.000025 -0.000174 4 H -0.000188 0.000029 0.000030 -0.002728 0.003107 0.000011 5 H 0.000030 -0.000363 0.003275 -0.002938 -0.000404 0.000032 6 C 0.388589 0.387881 0.389956 -0.043504 0.003738 -0.002931 7 H 0.497754 -0.021637 -0.022780 -0.002728 0.000011 0.003107 8 H -0.021637 0.469177 -0.020526 0.003515 -0.000174 0.000025 9 H -0.022780 -0.020526 0.490790 -0.002938 0.000032 -0.000404 10 C -0.002728 0.003515 -0.002938 4.926276 0.389361 0.389361 11 H 0.000011 -0.000174 0.000032 0.389361 0.495969 -0.023097 12 H 0.003107 0.000025 -0.000404 0.389361 -0.023097 0.495969 13 H -0.000379 -0.000007 0.002965 0.391933 -0.022246 -0.022246 14 C -0.001304 -0.006129 0.003877 -0.045879 -0.003098 -0.003098 15 H 0.003119 -0.000257 -0.000047 -0.002247 -0.000471 0.003455 16 H 0.000016 0.000103 -0.000144 -0.002247 0.003455 -0.000471 17 C -0.001204 0.009689 0.000176 0.004183 0.000126 0.000126 18 N -0.000019 0.002227 0.000025 -0.000043 0.000001 0.000001 13 14 15 16 17 18 1 N -0.028042 0.221322 -0.031021 -0.031021 -0.037581 -0.001097 2 C -0.003011 -0.042348 0.003578 -0.002918 -0.005724 -0.001584 3 H -0.000007 -0.006129 0.000103 -0.000257 0.009689 0.002227 4 H -0.000379 -0.001304 0.000016 0.003119 -0.001204 -0.000019 5 H 0.002965 0.003877 -0.000144 -0.000047 0.000176 0.000025 6 C -0.003011 -0.042348 -0.002918 0.003578 -0.005724 -0.001584 7 H -0.000379 -0.001304 0.003119 0.000016 -0.001204 -0.000019 8 H -0.000007 -0.006129 -0.000257 0.000103 0.009689 0.002227 9 H 0.002965 0.003877 -0.000047 -0.000144 0.000176 0.000025 10 C 0.391933 -0.045879 -0.002247 -0.002247 0.004183 -0.000043 11 H -0.022246 -0.003098 -0.000471 0.003455 0.000126 0.000001 12 H -0.022246 -0.003098 0.003455 -0.000471 0.000126 0.000001 13 H 0.488268 0.003615 -0.000018 -0.000018 -0.000216 0.000000 14 C 0.003615 5.056624 0.386234 0.386234 0.258803 -0.080172 15 H -0.000018 0.386234 0.471619 -0.020925 -0.029250 -0.000374 16 H -0.000018 0.386234 -0.020925 0.471619 -0.029250 -0.000374 17 C -0.000216 0.258803 -0.029250 -0.029250 4.680657 0.792351 18 N 0.000000 -0.080172 -0.000374 -0.000374 0.792351 6.682840 Mulliken charges: 1 1 N -0.411084 2 C -0.208194 3 H 0.204449 4 H 0.183663 5 H 0.187520 6 C -0.208194 7 H 0.183663 8 H 0.204449 9 H 0.187520 10 C -0.194339 11 H 0.185327 12 H 0.185327 13 H 0.189830 14 C -0.088779 15 H 0.219547 16 H 0.219548 17 C 0.354178 18 N -0.394431 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.411084 2 C 0.367438 6 C 0.367438 10 C 0.366144 14 C 0.350316 17 C 0.354178 18 N -0.394431 Electronic spatial extent (au): = 802.2019 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6746 Y= 1.0110 Z= 0.0000 Tot= 5.7640 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9024 YY= -33.6705 ZZ= -34.6167 XY= -1.8540 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5059 YY= 2.7261 ZZ= 1.7798 XY= -1.8540 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.0463 YYY= 1.2379 ZZZ= 0.0000 XYY= 5.5348 XXY= 5.1575 XXZ= 0.0000 XZZ= 5.7459 YZZ= -0.9981 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.2135 YYYY= -189.5970 ZZZZ= -178.0660 XXXY= -9.8141 XXXZ= 0.0000 YYYX= -3.1014 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -126.8893 XXZZ= -134.7308 YYZZ= -55.9445 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0607 N-N= 3.159058598422D+02 E-N=-1.330070619899D+03 KE= 3.033943073634D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.668346 21.960815 2 O -14.515154 21.963300 3 O -10.471399 15.887316 4 O -10.429867 15.884225 5 O -10.424561 15.884853 6 O -10.424552 15.882891 7 O -10.403077 15.874282 8 O -1.214693 1.767787 9 O -1.078762 2.253433 10 O -0.972400 1.571614 11 O -0.940048 1.425667 12 O -0.937383 1.421669 13 O -0.835331 1.536414 14 O -0.744016 1.384185 15 O -0.723675 1.201483 16 O -0.717816 1.173963 17 O -0.669179 1.321383 18 O -0.652240 1.056830 19 O -0.617215 1.177024 20 O -0.608547 1.205926 21 O -0.600359 1.270090 22 O -0.593332 1.182044 23 O -0.591766 1.246091 24 O -0.591124 1.178336 25 O -0.525546 2.046968 26 O -0.508923 1.479377 27 O -0.500477 1.459188 28 V -0.181834 1.690809 29 V -0.141181 1.515185 30 V -0.123808 1.241532 31 V -0.082979 1.576937 32 V -0.078080 1.435718 33 V -0.071073 1.592441 34 V -0.061152 1.451633 35 V -0.041488 1.283467 36 V -0.036927 1.206089 37 V -0.035576 1.382385 38 V -0.020973 0.989739 39 V -0.020234 1.150582 40 V -0.016718 1.457394 41 V 0.004114 1.340248 42 V 0.012911 1.885227 43 V 0.023807 1.118444 44 V 0.033568 1.132126 45 V 0.038969 1.695007 46 V 0.171879 1.422210 47 V 0.278944 1.736762 48 V 0.279565 1.763234 49 V 0.288427 1.831281 50 V 0.293882 1.791377 51 V 0.349909 2.150573 52 V 0.360616 2.219596 53 V 0.393653 2.048313 54 V 0.418930 1.876436 55 V 0.442647 1.889595 56 V 0.471400 2.234017 57 V 0.490414 2.240045 58 V 0.519988 1.883221 59 V 0.526428 2.607517 60 V 0.547537 2.502375 61 V 0.578551 2.330585 62 V 0.588182 2.403400 63 V 0.609398 2.541855 64 V 0.619217 2.195263 65 V 0.636502 2.376477 66 V 0.642046 2.202589 67 V 0.668957 2.491309 68 V 0.681962 2.116990 69 V 0.682458 2.232052 70 V 0.695439 2.260493 71 V 0.714815 2.541012 72 V 0.726548 2.381173 73 V 0.732815 2.464211 74 V 0.745153 2.345447 75 V 0.776223 2.508589 76 V 0.778251 2.644749 77 V 0.801489 2.417148 78 V 0.818595 3.491417 79 V 0.823874 2.292972 80 V 0.997685 2.417548 81 V 1.027477 2.361948 82 V 1.097947 2.726163 83 V 1.246551 2.456816 84 V 1.252794 2.639703 85 V 1.261001 2.517998 86 V 1.263150 2.563683 87 V 1.290618 2.562847 88 V 1.306867 2.577502 89 V 1.344888 2.648045 90 V 1.371043 2.654104 91 V 1.451711 2.820339 92 V 1.523595 2.940763 93 V 1.550261 3.162042 94 V 1.600042 3.231449 95 V 1.609365 3.164547 96 V 1.613812 3.154782 97 V 1.633693 2.951240 98 V 1.657532 3.336476 99 V 1.667022 3.289086 100 V 1.686958 3.372899 101 V 1.689594 3.090555 102 V 1.764037 3.075195 103 V 1.771870 3.178092 104 V 1.815527 2.887081 105 V 1.820049 3.056568 106 V 1.826513 2.875361 107 V 1.838254 3.141215 108 V 1.860192 3.205430 109 V 1.868043 3.299494 110 V 1.890765 3.234055 111 V 1.890905 3.400769 112 V 1.905180 3.356327 113 V 1.908791 3.390610 114 V 1.920283 3.184969 115 V 1.946575 3.321926 116 V 1.971682 3.582542 117 V 2.075316 3.269946 118 V 2.102699 3.508232 119 V 2.112412 3.502421 120 V 2.168300 3.522476 121 V 2.204137 3.374127 122 V 2.213506 3.366034 123 V 2.314510 3.574168 124 V 2.387711 3.698813 125 V 2.407942 3.723016 126 V 2.432887 3.733691 127 V 2.436522 3.608428 128 V 2.455358 3.595572 129 V 2.465563 3.665182 130 V 2.479043 3.830102 131 V 2.494333 3.929316 132 V 2.533532 3.915095 133 V 2.616146 4.493589 134 V 2.655563 3.792793 135 V 2.670434 3.904584 136 V 2.674517 3.899425 137 V 2.711576 4.080457 138 V 2.712356 4.107279 139 V 2.731724 4.215196 140 V 2.768345 4.285496 141 V 2.800238 4.289734 142 V 2.944052 5.217737 143 V 2.998151 5.257857 144 V 3.031267 4.966989 145 V 3.033518 4.946370 146 V 3.150047 5.538969 147 V 3.194216 5.054464 148 V 3.202236 5.058155 149 V 3.219737 5.088184 150 V 3.223463 5.112107 151 V 3.232700 5.216209 152 V 3.298958 5.172223 153 V 3.310942 5.146334 154 V 3.904772 10.327470 155 V 3.973232 10.477832 156 V 4.097308 10.384676 157 V 4.306941 10.109470 158 V 4.322860 10.125461 159 V 4.335516 10.131169 160 V 4.544534 10.579277 Total kinetic energy from orbitals= 3.033943073634D+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: N(CH3)3 (CH2CN)+ NBO 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 N 1 S Cor( 1S) 1.99950 -14.50012 2 N 1 S Val( 2S) 1.25953 -0.83729 3 N 1 S Ryd( 3S) 0.00071 1.53825 4 N 1 S Ryd( 4S) 0.00001 3.83141 5 N 1 px Val( 2p) 1.32830 -0.51446 6 N 1 px Ryd( 3p) 0.00033 0.76755 7 N 1 py Val( 2p) 1.33982 -0.51464 8 N 1 py Ryd( 3p) 0.00044 0.79827 9 N 1 pz Val( 2p) 1.35549 -0.51536 10 N 1 pz Ryd( 3p) 0.00039 0.82629 11 N 1 dxy Ryd( 3d) 0.00110 2.10127 12 N 1 dxz Ryd( 3d) 0.00070 1.70620 13 N 1 dyz Ryd( 3d) 0.00101 2.11366 14 N 1 dx2y2 Ryd( 3d) 0.00070 1.80861 15 N 1 dz2 Ryd( 3d) 0.00103 2.01859 16 C 2 S Cor( 1S) 1.99946 -10.30174 17 C 2 S Val( 2S) 1.11894 -0.48844 18 C 2 S Ryd( 3S) 0.00134 1.10038 19 C 2 S Ryd( 4S) 0.00001 4.12384 20 C 2 px Val( 2p) 1.29633 -0.31276 21 C 2 px Ryd( 3p) 0.00298 0.51965 22 C 2 py Val( 2p) 1.12060 -0.29931 23 C 2 py Ryd( 3p) 0.00328 0.48124 24 C 2 pz Val( 2p) 0.93854 -0.28516 25 C 2 pz Ryd( 3p) 0.00334 0.43148 26 C 2 dxy Ryd( 3d) 0.00088 2.32161 27 C 2 dxz Ryd( 3d) 0.00017 1.84515 28 C 2 dyz Ryd( 3d) 0.00135 2.18414 29 C 2 dx2y2 Ryd( 3d) 0.00046 1.97358 30 C 2 dz2 Ryd( 3d) 0.00085 2.14303 31 H 3 S Val( 1S) 0.71681 -0.09015 32 H 3 S Ryd( 2S) 0.00062 0.50402 33 H 3 px Ryd( 2p) 0.00030 2.66969 34 H 3 py Ryd( 2p) 0.00016 2.32623 35 H 3 pz Ryd( 2p) 0.00005 2.11674 36 H 4 S Val( 1S) 0.72951 -0.10255 37 H 4 S Ryd( 2S) 0.00050 0.46721 38 H 4 px Ryd( 2p) 0.00006 2.16573 39 H 4 py Ryd( 2p) 0.00012 2.34297 40 H 4 pz Ryd( 2p) 0.00033 2.56876 41 H 5 S Val( 1S) 0.72527 -0.09951 42 H 5 S Ryd( 2S) 0.00048 0.46686 43 H 5 px Ryd( 2p) 0.00022 2.54499 44 H 5 py Ryd( 2p) 0.00022 2.42841 45 H 5 pz Ryd( 2p) 0.00005 2.10638 46 C 6 S Cor( 1S) 1.99946 -10.30174 47 C 6 S Val( 2S) 1.11894 -0.48844 48 C 6 S Ryd( 3S) 0.00134 1.10038 49 C 6 S Ryd( 4S) 0.00001 4.12384 50 C 6 px Val( 2p) 1.29633 -0.31276 51 C 6 px Ryd( 3p) 0.00298 0.51965 52 C 6 py Val( 2p) 1.12060 -0.29931 53 C 6 py Ryd( 3p) 0.00328 0.48124 54 C 6 pz Val( 2p) 0.93854 -0.28516 55 C 6 pz Ryd( 3p) 0.00334 0.43148 56 C 6 dxy Ryd( 3d) 0.00088 2.32161 57 C 6 dxz Ryd( 3d) 0.00017 1.84515 58 C 6 dyz Ryd( 3d) 0.00135 2.18414 59 C 6 dx2y2 Ryd( 3d) 0.00046 1.97358 60 C 6 dz2 Ryd( 3d) 0.00085 2.14303 61 H 7 S Val( 1S) 0.72951 -0.10255 62 H 7 S Ryd( 2S) 0.00050 0.46721 63 H 7 px Ryd( 2p) 0.00006 2.16573 64 H 7 py Ryd( 2p) 0.00012 2.34297 65 H 7 pz Ryd( 2p) 0.00033 2.56876 66 H 8 S Val( 1S) 0.71681 -0.09015 67 H 8 S Ryd( 2S) 0.00062 0.50402 68 H 8 px Ryd( 2p) 0.00030 2.66969 69 H 8 py Ryd( 2p) 0.00016 2.32623 70 H 8 pz Ryd( 2p) 0.00005 2.11674 71 H 9 S Val( 1S) 0.72527 -0.09951 72 H 9 S Ryd( 2S) 0.00048 0.46686 73 H 9 px Ryd( 2p) 0.00022 2.54499 74 H 9 py Ryd( 2p) 0.00022 2.42841 75 H 9 pz Ryd( 2p) 0.00005 2.10638 76 C 10 S Cor( 1S) 1.99946 -10.30720 77 C 10 S Val( 2S) 1.11683 -0.49284 78 C 10 S Ryd( 3S) 0.00127 1.11983 79 C 10 S Ryd( 4S) 0.00001 4.12128 80 C 10 px Val( 2p) 0.90264 -0.28770 81 C 10 px Ryd( 3p) 0.00338 0.42953 82 C 10 py Val( 2p) 1.16304 -0.30779 83 C 10 py Ryd( 3p) 0.00326 0.48282 84 C 10 pz Val( 2p) 1.28864 -0.31675 85 C 10 pz Ryd( 3p) 0.00302 0.51321 86 C 10 dxy Ryd( 3d) 0.00123 2.19104 87 C 10 dxz Ryd( 3d) 0.00017 1.85127 88 C 10 dyz Ryd( 3d) 0.00094 2.31912 89 C 10 dx2y2 Ryd( 3d) 0.00047 1.93861 90 C 10 dz2 Ryd( 3d) 0.00092 2.16079 91 H 11 S Val( 1S) 0.72824 -0.10601 92 H 11 S Ryd( 2S) 0.00051 0.46551 93 H 11 px Ryd( 2p) 0.00006 2.10104 94 H 11 py Ryd( 2p) 0.00018 2.36557 95 H 11 pz Ryd( 2p) 0.00026 2.59769 96 H 12 S Val( 1S) 0.72824 -0.10601 97 H 12 S Ryd( 2S) 0.00051 0.46551 98 H 12 px Ryd( 2p) 0.00006 2.10104 99 H 12 py Ryd( 2p) 0.00018 2.36557 100 H 12 pz Ryd( 2p) 0.00026 2.59769 101 H 13 S Val( 1S) 0.72218 -0.10114 102 H 13 S Ryd( 2S) 0.00046 0.46223 103 H 13 px Ryd( 2p) 0.00029 2.50035 104 H 13 py Ryd( 2p) 0.00015 2.41887 105 H 13 pz Ryd( 2p) 0.00006 2.15937 106 C 14 S Cor( 1S) 1.99915 -10.34206 107 C 14 S Val( 2S) 1.05528 -0.47725 108 C 14 S Ryd( 3S) 0.00201 1.23113 109 C 14 S Ryd( 4S) 0.00004 4.18102 110 C 14 px Val( 2p) 0.92135 -0.31016 111 C 14 px Ryd( 3p) 0.00333 0.47122 112 C 14 py Val( 2p) 1.04674 -0.32370 113 C 14 py Ryd( 3p) 0.00184 0.45364 114 C 14 pz Val( 2p) 1.31922 -0.34819 115 C 14 pz Ryd( 3p) 0.00431 0.69611 116 C 14 dxy Ryd( 3d) 0.00140 2.07490 117 C 14 dxz Ryd( 3d) 0.00037 1.82422 118 C 14 dyz Ryd( 3d) 0.00100 2.29072 119 C 14 dx2y2 Ryd( 3d) 0.00065 1.95691 120 C 14 dz2 Ryd( 3d) 0.00095 2.10099 121 H 15 S Val( 1S) 0.68973 -0.10785 122 H 15 S Ryd( 2S) 0.00091 0.44777 123 H 15 px Ryd( 2p) 0.00006 2.16039 124 H 15 py Ryd( 2p) 0.00019 2.37917 125 H 15 pz Ryd( 2p) 0.00027 2.59111 126 H 16 S Val( 1S) 0.68973 -0.10785 127 H 16 S Ryd( 2S) 0.00091 0.44777 128 H 16 px Ryd( 2p) 0.00006 2.16039 129 H 16 py Ryd( 2p) 0.00019 2.37917 130 H 16 pz Ryd( 2p) 0.00027 2.59111 131 C 17 S Cor( 1S) 1.99940 -10.27353 132 C 17 S Val( 2S) 0.83804 -0.32313 133 C 17 S Ryd( 3S) 0.00738 0.93426 134 C 17 S Ryd( 4S) 0.00029 3.48949 135 C 17 px Val( 2p) 0.99191 -0.15438 136 C 17 px Ryd( 3p) 0.01578 0.56761 137 C 17 py Val( 2p) 0.97788 -0.24499 138 C 17 py Ryd( 3p) 0.00534 0.53276 139 C 17 pz Val( 2p) 0.95090 -0.27664 140 C 17 pz Ryd( 3p) 0.00233 0.46878 141 C 17 dxy Ryd( 3d) 0.00047 2.51503 142 C 17 dxz Ryd( 3d) 0.00055 2.09250 143 C 17 dyz Ryd( 3d) 0.00028 1.73461 144 C 17 dx2y2 Ryd( 3d) 0.00058 2.37288 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 1.73394 149 N 18 S Ryd( 4S) 0.00000 3.91901 150 N 18 px Val( 2p) 1.39904 -0.33177 151 N 18 px Ryd( 3p) 0.00154 0.64313 152 N 18 py Val( 2p) 1.11083 -0.31116 153 N 18 py Ryd( 3p) 0.00093 0.64928 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) 0.00411 2.03432 157 N 18 dxz Ryd( 3d) 0.00350 1.69261 158 N 18 dyz Ryd( 3d) 0.00082 1.61291 159 N 18 dx2y2 Ryd( 3d) 0.00407 1.86793 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 ----------------------------------------------------------------------- N 1 -0.28904 1.99950 5.28314 0.00641 7.28904 C 2 -0.48854 1.99946 4.47441 0.01468 6.48854 H 3 0.28206 0.00000 0.71681 0.00113 0.71794 H 4 0.26948 0.00000 0.72951 0.00101 0.73052 H 5 0.27375 0.00000 0.72527 0.00098 0.72625 C 6 -0.48854 1.99946 4.47441 0.01468 6.48854 H 7 0.26948 0.00000 0.72951 0.00101 0.73052 H 8 0.28206 0.00000 0.71681 0.00113 0.71794 H 9 0.27375 0.00000 0.72527 0.00098 0.72625 C 10 -0.48530 1.99946 4.47115 0.01468 6.48530 H 11 0.27074 0.00000 0.72824 0.00101 0.72926 H 12 0.27074 0.00000 0.72824 0.00101 0.72926 H 13 0.27686 0.00000 0.72218 0.00096 0.72314 C 14 -0.35763 1.99915 4.34259 0.01589 6.35763 H 15 0.30884 0.00000 0.68973 0.00143 0.69116 H 16 0.30884 0.00000 0.68973 0.00143 0.69116 C 17 0.20868 1.99940 3.75873 0.03319 5.79132 N 18 -0.18624 1.99966 5.16584 0.02074 7.18624 ======================================================================= * 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 ---------------------------------------------------------------------------- N 1 [core]2S( 1.26)2p( 4.02) C 2 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 3 1S( 0.72) H 4 1S( 0.73) H 5 1S( 0.73) C 6 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 7 1S( 0.73) H 8 1S( 0.72) H 9 1S( 0.73) C 10 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 11 1S( 0.73) H 12 1S( 0.73) H 13 1S( 0.72) C 14 [core]2S( 1.06)2p( 3.29)3p( 0.01) H 15 1S( 0.69) H 16 1S( 0.69) 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. (1.98448) BD ( 1) N 1 - C 2 ( 66.88%) 0.8178* N 1 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 0.0510 -0.0011 0.4937 0.0009 0.7070 -0.0008 -0.0011 -0.0019 -0.0140 0.0045 -0.0092 ( 33.12%) 0.5755* C 2 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 -0.0437 -0.0037 -0.5140 -0.0215 -0.7269 -0.0328 -0.0018 -0.0029 -0.0336 0.0117 -0.0204 2. (1.98448) BD ( 1) N 1 - C 6 ( 66.88%) 0.8178* N 1 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 0.0510 -0.0011 0.4937 0.0009 -0.7070 0.0008 -0.0011 0.0019 0.0140 0.0045 -0.0092 ( 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 -0.0437 -0.0037 -0.5140 -0.0215 0.7269 0.0328 -0.0018 0.0029 0.0336 0.0117 -0.0204 3. (1.98350) BD ( 1) N 1 - C 10 ( 66.64%) 0.8163* N 1 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 0.5022 0.0001 0.0000 0.7473 0.0013 0.4347 -0.0041 0.0000 0.0000 0.0136 0.0000 0.0000 0.0068 -0.0094 ( 33.36%) 0.5776* C 10 s( 20.57%)p 3.85( 79.26%)d 0.01( 0.17%) 0.0003 0.4529 -0.0236 0.0025 -0.7720 -0.0313 -0.4419 -0.0219 0.0000 0.0000 0.0302 0.0000 0.0000 0.0178 -0.0207 4. (1.97747) BD ( 1) N 1 - C 14 ( 64.52%) 0.8033* N 1 s( 24.08%)p 3.15( 75.89%)d 0.00( 0.04%) 0.0000 -0.4907 0.0010 -0.0003 0.6601 -0.0021 -0.5684 -0.0038 0.0000 0.0000 0.0166 0.0000 0.0000 -0.0024 0.0097 ( 35.48%) 0.5956* C 14 s( 20.81%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 -0.4557 0.0204 0.0000 -0.6428 -0.0249 0.6135 0.0174 0.0000 0.0000 0.0320 0.0000 0.0000 0.0011 0.0197 5. (1.98996) BD ( 1) C 2 - H 3 ( 64.14%) 0.8009* C 2 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 0.7481 -0.0135 0.4120 0.0088 -0.0178 0.0227 -0.0149 0.0039 0.0022 -0.0121 0.0110 ( 35.86%) 0.5988* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0192 -0.0130 -0.0033 6. (1.99102) BD ( 1) C 2 - H 4 ( 63.48%) 0.7968* C 2 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 0.0567 -0.0020 0.5150 -0.0250 -0.6830 -0.0117 0.0019 -0.0023 -0.0200 -0.0090 0.0065 ( 36.52%) 0.6043* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0012 -0.0096 0.0211 7. (1.98975) BD ( 1) C 2 - H 5 ( 63.66%) 0.7979* C 2 s( 26.51%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 0.6590 -0.0134 -0.5463 -0.0062 0.0305 -0.0220 -0.0184 0.0040 -0.0033 0.0058 -0.0110 ( 36.34%) 0.6028* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0160 0.0164 0.0032 8. (1.99102) BD ( 1) C 6 - H 7 ( 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 0.0567 -0.0020 0.5150 -0.0250 0.6830 0.0117 0.0019 0.0023 0.0200 -0.0090 0.0065 ( 36.52%) 0.6043* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0012 -0.0096 -0.0211 9. (1.98996) BD ( 1) C 6 - H 8 ( 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 0.7481 -0.0135 0.4120 0.0088 0.0178 -0.0227 -0.0149 -0.0039 -0.0022 -0.0121 0.0110 ( 35.86%) 0.5988* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0192 -0.0130 0.0033 10. (1.98975) BD ( 1) C 6 - H 9 ( 63.66%) 0.7979* C 6 s( 26.51%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 0.6590 -0.0134 -0.5463 -0.0062 -0.0305 0.0220 -0.0184 -0.0040 0.0033 0.0058 -0.0110 ( 36.34%) 0.6028* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0160 0.0164 -0.0032 11. (1.99104) BD ( 1) C 10 - H 11 ( 63.55%) 0.7972* C 10 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 0.0233 0.0248 0.4836 0.0045 -0.7068 0.0116 -0.0018 0.0021 -0.0177 -0.0057 0.0133 ( 36.45%) 0.6037* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0052 -0.0141 0.0177 12. (1.99104) BD ( 1) C 10 - H 12 ( 63.55%) 0.7972* C 10 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 0.0233 0.0248 0.4836 0.0045 0.7068 -0.0116 -0.0018 -0.0021 0.0177 -0.0057 0.0133 ( 36.45%) 0.6037* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0052 -0.0141 -0.0177 13. (1.98974) BD ( 1) C 10 - H 13 ( 63.82%) 0.7988* C 10 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 0.0023 -0.0004 0.6316 0.0112 -0.5787 0.0241 0.0000 0.0000 -0.0196 0.0000 0.0000 -0.0024 -0.0110 ( 36.18%) 0.6015* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0197 0.0122 0.0000 14. (1.97039) BD ( 1) C 14 - H 15 ( 65.40%) 0.8087* C 14 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) -0.0003 0.5109 0.0071 -0.0006 0.0962 -0.0139 0.4786 0.0127 0.7067 -0.0193 0.0025 0.0019 0.0161 -0.0037 0.0132 ( 34.60%) 0.5882* H 15 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 -0.0007 -0.0152 -0.0180 15. (1.97039) BD ( 1) C 14 - H 16 ( 65.40%) 0.8087* C 14 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) -0.0003 0.5109 0.0071 -0.0006 0.0962 -0.0139 0.4786 0.0127 -0.7067 0.0193 0.0025 -0.0019 -0.0161 -0.0037 0.0132 ( 34.60%) 0.5882* H 16 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 -0.0007 -0.0152 0.0180 16. (1.98886) BD ( 1) C 14 - C 17 ( 51.35%) 0.7166* C 14 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 -0.5196 0.0093 -0.0016 0.7524 0.0109 0.4036 -0.0128 0.0000 0.0000 -0.0205 0.0000 0.0000 -0.0105 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 -0.6223 0.0128 -0.3031 -0.0093 0.0000 0.0000 -0.0114 0.0000 0.0000 -0.0124 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 -0.6290 -0.0592 -0.3471 -0.0265 0.0000 0.0000 0.0114 0.0000 0.0000 0.0068 -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 0.6637 0.0069 0.3230 0.0044 0.0000 0.0000 0.0412 0.0000 0.0000 0.0315 -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 -0.0193 -0.0133 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 0.0574 0.0278 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 -0.4601 0.0087 0.8869 -0.0209 0.0000 0.0000 -0.0102 0.0000 0.0000 0.0174 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 -0.4497 -0.0058 0.8906 0.0143 0.0000 0.0000 0.0386 0.0000 0.0000 -0.0506 0.0003 20. (1.99950) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99945) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 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 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99946) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0003 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99915) CR ( 1) C 14 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 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 0.0001 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 -0.0004 0.0000 -0.0002 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 -0.5930 0.0232 -0.3128 0.0146 0.0000 0.0000 -0.0181 0.0000 0.0000 -0.0133 0.0125 28. (0.00075) RY*( 1) N 1 s( 72.03%)p 0.10( 6.88%)d 0.29( 21.09%) 0.0000 0.0011 0.8487 -0.0029 -0.0045 0.2231 0.0009 0.1379 0.0000 0.0000 0.2729 0.0000 0.0000 -0.3463 -0.1285 29. (0.00075) RY*( 2) N 1 s( 0.00%)p 1.00( 23.80%)d 3.20( 76.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0070 -0.4878 0.0000 0.7609 -0.4277 0.0000 0.0000 30. (0.00068) RY*( 3) N 1 s( 14.53%)p 0.02( 0.24%)d 5.86( 85.23%) 0.0000 0.0008 0.3806 0.0224 -0.0008 -0.0349 0.0074 -0.0333 0.0000 0.0000 -0.0477 0.0000 0.0000 0.5992 0.7007 31. (0.00065) RY*( 4) N 1 s( 0.00%)p 1.00( 10.06%)d 8.94( 89.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0163 0.3168 0.0000 0.6110 0.7253 0.0000 0.0000 32. (0.00061) RY*( 5) N 1 s( 5.11%)p 7.65( 39.11%)d10.91( 55.78%) 0.0000 0.0008 0.2232 -0.0363 -0.0101 -0.3901 -0.0127 -0.4885 0.0000 0.0000 0.2045 0.0000 0.0000 0.4657 -0.5469 33. (0.00057) RY*( 6) N 1 s( 6.30%)p 0.42( 2.65%)d14.44( 91.04%) 0.0000 0.0000 0.2502 0.0209 0.0184 0.1036 -0.0114 0.1238 0.0000 0.0000 -0.8946 0.0000 0.0000 0.1361 -0.3026 34. (0.00040) RY*( 7) N 1 s( 1.66%)p32.23( 53.54%)d26.96( 44.80%) 0.0000 0.0003 0.1156 -0.0570 0.0046 -0.3068 0.0101 -0.6642 0.0000 0.0000 -0.2822 0.0000 0.0000 -0.5181 0.3160 35. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 66.18%)d 0.51( 33.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0092 0.8134 0.0000 0.2184 -0.5390 0.0000 0.0000 36. (0.00021) RY*( 9) N 1 s( 0.92%)p99.99( 97.22%)d 2.02( 1.86%) 0.0000 0.0031 0.0955 0.0096 0.0035 -0.8315 0.0015 0.5299 0.0000 0.0000 -0.0285 0.0000 0.0000 -0.1276 0.0388 37. (0.00001) RY*(10) N 1 s( 99.44%)p 0.00( 0.45%)d 0.00( 0.11%) 38. (0.00309) RY*( 1) C 2 s( 0.07%)p99.99( 91.06%)d99.99( 8.87%) 0.0000 -0.0007 0.0266 -0.0018 -0.0029 -0.1147 -0.0159 -0.7867 0.0128 0.5273 -0.0282 -0.0285 -0.1290 0.0625 0.2580 39. (0.00283) RY*( 2) C 2 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 -0.0015 0.0070 -0.0035 0.0226 0.9456 -0.0032 -0.1208 -0.0005 0.0304 0.2312 0.1822 -0.0196 0.0495 0.0128 40. (0.00149) RY*( 3) C 2 s( 59.56%)p 0.65( 38.84%)d 0.03( 1.60%) 0.0000 -0.0069 0.7717 0.0035 0.0031 -0.0222 0.0268 -0.3308 0.0378 -0.5257 -0.0180 -0.0041 0.1136 -0.0344 0.0391 41. (0.00029) RY*( 4) C 2 s( 37.65%)p 1.56( 58.68%)d 0.10( 3.68%) 0.0000 0.0167 0.5871 0.1777 -0.0013 0.0361 -0.0200 0.4343 -0.0291 0.6290 0.0071 -0.0019 0.1511 -0.0761 0.0900 42. (0.00002) RY*( 5) C 2 s( 0.72%)p 7.87( 5.70%)d99.99( 93.57%) 43. (0.00002) RY*( 6) C 2 s( 0.14%)p22.52( 3.18%)d99.99( 96.68%) 44. (0.00002) RY*( 7) C 2 s( 3.54%)p 0.69( 2.44%)d26.56( 94.02%) 45. (0.00001) RY*( 8) C 2 s( 1.07%)p 0.72( 0.78%)d91.65( 98.15%) 46. (0.00002) RY*( 9) C 2 s( 3.66%)p 1.72( 6.29%)d24.58( 90.05%) 47. (0.00000) RY*(10) C 2 s( 93.55%)p 0.03( 2.37%)d 0.04( 4.09%) 48. (0.00062) RY*( 1) H 3 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 0.0124 -0.0358 -0.0169 49. (0.00006) RY*( 2) H 3 s( 0.13%)p99.99( 99.87%) 50. (0.00005) RY*( 3) H 3 s( 0.02%)p99.99( 99.98%) 51. (0.00001) RY*( 4) H 3 s( 0.09%)p99.99( 99.91%) 52. (0.00050) RY*( 1) H 4 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0014 0.0108 -0.0408 53. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 54. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 55. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 56. (0.00048) RY*( 1) H 5 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 0.0275 -0.0327 -0.0119 57. (0.00005) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 58. (0.00005) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 59. (0.00000) RY*( 4) H 5 s( 0.25%)p99.99( 99.75%) 60. (0.00309) RY*( 1) C 6 s( 0.07%)p99.99( 91.06%)d99.99( 8.87%) 0.0000 -0.0007 0.0266 -0.0018 -0.0029 -0.1147 -0.0159 -0.7867 -0.0128 -0.5273 -0.0282 0.0285 0.1290 0.0625 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 0.0070 -0.0035 0.0226 0.9456 -0.0032 -0.1208 0.0005 -0.0304 0.2312 -0.1822 0.0196 0.0495 0.0128 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 0.0031 -0.0222 0.0268 -0.3308 -0.0378 0.5257 -0.0180 0.0041 -0.1136 -0.0344 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 -0.0013 0.0361 -0.0200 0.4343 0.0291 -0.6290 0.0071 0.0019 -0.1511 -0.0761 0.0900 64. (0.00002) RY*( 5) C 6 s( 0.72%)p 7.87( 5.70%)d99.99( 93.57%) 65. (0.00002) RY*( 6) C 6 s( 0.14%)p22.52( 3.18%)d99.99( 96.68%) 66. (0.00002) RY*( 7) C 6 s( 3.54%)p 0.69( 2.44%)d26.56( 94.02%) 67. (0.00001) RY*( 8) C 6 s( 1.07%)p 0.72( 0.78%)d91.65( 98.15%) 68. (0.00002) RY*( 9) C 6 s( 3.66%)p 1.72( 6.29%)d24.58( 90.05%) 69. (0.00000) RY*(10) C 6 s( 93.55%)p 0.03( 2.37%)d 0.04( 4.09%) 70. (0.00050) RY*( 1) H 7 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0014 0.0108 0.0408 71. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 72. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 73. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 74. (0.00062) RY*( 1) H 8 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 0.0124 -0.0358 0.0169 75. (0.00006) RY*( 2) H 8 s( 0.13%)p99.99( 99.87%) 76. (0.00005) RY*( 3) H 8 s( 0.02%)p99.99( 99.98%) 77. (0.00001) RY*( 4) H 8 s( 0.09%)p99.99( 99.91%) 78. (0.00048) RY*( 1) H 9 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 0.0275 -0.0327 0.0119 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( 0.25%)p99.99( 99.75%) 82. (0.00310) RY*( 1) C 10 s( 0.00%)p 1.00( 91.11%)d 0.10( 8.89%) 0.0000 0.0025 0.0057 -0.0008 -0.0135 -0.4835 0.0191 0.8227 0.0000 0.0000 -0.1830 0.0000 0.0000 0.2239 -0.0727 83. (0.00304) RY*( 2) C 10 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 -0.2143 -0.2249 0.0000 0.0000 84. (0.00137) RY*( 3) C 10 s( 61.05%)p 0.61( 37.07%)d 0.03( 1.88%) 0.0000 -0.0070 0.7813 0.0068 -0.0375 0.5284 -0.0232 0.2992 0.0000 0.0000 0.0893 0.0000 0.0000 0.0691 -0.0780 85. (0.00027) RY*( 4) C 10 s( 36.53%)p 1.66( 60.48%)d 0.08( 2.99%) 0.0000 0.0170 0.5738 0.1891 0.0301 -0.6632 0.0180 -0.4046 0.0000 0.0000 0.1090 0.0000 0.0000 0.1013 -0.0880 86. (0.00002) RY*( 5) C 10 s( 2.93%)p 1.24( 3.64%)d31.90( 93.43%) 87. (0.00001) RY*( 6) C 10 s( 0.00%)p 1.00( 4.84%)d19.66( 95.16%) 88. (0.00001) RY*( 7) C 10 s( 0.00%)p 1.00( 4.87%)d19.52( 95.13%) 89. (0.00002) RY*( 8) C 10 s( 1.51%)p 3.35( 5.07%)d61.76( 93.42%) 90. (0.00001) RY*( 9) C 10 s( 2.14%)p 0.28( 0.59%)d45.44( 97.27%) 91. (0.00000) RY*(10) C 10 s( 95.81%)p 0.02( 2.33%)d 0.02( 1.86%) 92. (0.00051) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 0.0238 0.0183 -0.0341 93. (0.00005) RY*( 2) H 11 s( 0.01%)p99.99( 99.99%) 94. (0.00005) RY*( 3) H 11 s( 0.01%)p 1.00( 99.99%) 95. (0.00000) RY*( 4) H 11 s( 0.24%)p99.99( 99.76%) 96. (0.00051) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 0.0238 0.0183 0.0341 97. (0.00005) RY*( 2) H 12 s( 0.01%)p99.99( 99.99%) 98. (0.00005) RY*( 3) H 12 s( 0.01%)p 1.00( 99.99%) 99. (0.00000) RY*( 4) H 12 s( 0.24%)p99.99( 99.76%) 100. (0.00046) RY*( 1) H 13 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 0.0362 -0.0229 0.0000 101. (0.00005) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 102. (0.00006) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 103. (0.00000) RY*( 4) H 13 s( 0.23%)p99.99( 99.77%) 104. (0.00384) RY*( 1) C 14 s( 0.00%)p 1.00( 91.02%)d 0.10( 8.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0324 0.9535 0.0000 0.0852 -0.2872 0.0000 0.0000 105. (0.00324) RY*( 2) C 14 s( 0.73%)p99.99( 88.44%)d14.88( 10.83%) 0.0000 -0.0011 0.0802 0.0292 0.0072 -0.8387 -0.0190 -0.4250 0.0000 0.0000 -0.0170 0.0000 0.0000 -0.3189 0.0797 106. (0.00182) RY*( 3) C 14 s( 87.80%)p 0.12( 10.34%)d 0.02( 1.86%) 0.0000 0.0025 0.9369 0.0109 0.0140 -0.0435 -0.0290 0.3170 0.0000 0.0000 0.0974 0.0000 0.0000 -0.0854 -0.0426 107. (0.00064) RY*( 4) C 14 s( 1.70%)p30.66( 51.97%)d27.34( 46.33%) 0.0000 0.0128 0.1262 -0.0294 -0.0065 0.4665 0.0027 -0.5496 0.0000 0.0000 0.4802 0.0000 0.0000 -0.4444 0.1878 108. (0.00038) RY*( 5) C 14 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 0.9318 0.3620 0.0000 0.0000 109. (0.00037) RY*( 6) C 14 s( 8.27%)p 4.67( 38.62%)d 6.42( 53.11%) 0.0000 0.0090 0.2874 -0.0054 -0.0355 0.2239 0.0261 -0.5781 0.0000 0.0000 -0.6573 0.0000 0.0000 0.2333 -0.2112 110. (0.00004) RY*( 7) C 14 s( 0.67%)p15.43( 10.30%)d99.99( 89.04%) 111. (0.00003) RY*( 8) C 14 s( 97.33%)p 0.00( 0.17%)d 0.03( 2.49%) 112. (0.00001) RY*( 9) C 14 s( 0.00%)p 1.00( 8.95%)d10.17( 91.05%) 113. (0.00001) RY*(10) C 14 s( 3.47%)p 0.13( 0.44%)d27.66( 96.09%) 114. (0.00094) RY*( 1) H 15 s( 97.97%)p 0.02( 2.03%) -0.0020 0.9898 -0.1217 -0.0235 0.0700 115. (0.00005) RY*( 2) H 15 s( 1.36%)p72.65( 98.64%) 116. (0.00005) RY*( 3) H 15 s( 0.43%)p99.99( 99.57%) 117. (0.00001) RY*( 4) H 15 s( 0.29%)p99.99( 99.71%) 118. (0.00094) RY*( 1) H 16 s( 97.97%)p 0.02( 2.03%) -0.0020 0.9898 -0.1217 -0.0235 -0.0700 119. (0.00005) RY*( 2) H 16 s( 1.36%)p72.65( 98.64%) 120. (0.00005) RY*( 3) H 16 s( 0.43%)p99.99( 99.57%) 121. (0.00001) RY*( 4) H 16 s( 0.29%)p99.99( 99.71%) 122. (0.01851) 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 -0.0589 0.7990 -0.0231 0.4141 0.0000 0.0000 0.0486 0.0000 0.0000 0.0482 -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 0.9241 0.0000 0.3169 0.2124 0.0000 0.0000 124. (0.00211) RY*( 3) C 17 s( 15.16%)p 5.24( 79.44%)d 0.36( 5.40%) 0.0000 -0.0184 0.3819 0.0735 -0.0336 -0.5541 0.0170 0.6971 0.0000 0.0000 0.1679 0.0000 0.0000 -0.1602 0.0127 125. (0.00086) RY*( 4) C 17 s( 67.52%)p 0.32( 21.74%)d 0.16( 10.74%) 0.0000 -0.0087 0.7567 0.3202 -0.0281 -0.1323 -0.0161 -0.4459 0.0000 0.0000 -0.2555 0.0000 0.0000 0.2051 -0.0027 126. (0.00009) RY*( 5) C 17 s( 66.85%)p 0.06( 4.04%)d 0.44( 29.11%) 127. (0.00003) RY*( 6) C 17 s( 0.00%)p 1.00( 7.01%)d13.26( 92.99%) 128. (0.00002) RY*( 7) C 17 s( 23.27%)p 0.28( 6.58%)d 3.02( 70.16%) 129. (0.00001) RY*( 8) C 17 s( 8.94%)p 0.68( 6.11%)d 9.51( 84.95%) 130. (0.00001) RY*( 9) C 17 s( 0.00%)p 1.00( 7.60%)d12.16( 92.40%) 131. (0.00000) RY*(10) C 17 s( 0.22%)p 3.86( 0.86%)d99.99( 98.91%) 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 0.0314 -0.3754 0.0183 -0.3585 0.0000 0.0000 -0.0352 0.0000 0.0000 -0.0770 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 0.4449 -0.1177 0.0034 0.7699 0.0008 0.1506 0.0000 0.0000 0.3233 0.0000 0.0000 0.1526 -0.2107 134. (0.00002) RY*( 3) N 18 s( 6.61%)p12.59( 83.27%)d 1.53( 10.12%) 135. (0.00000) RY*( 4) N 18 s( 96.04%)p 0.04( 3.87%)d 0.00( 0.09%) 136. (0.00001) RY*( 5) N 18 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 137. (0.00000) RY*( 6) N 18 s( 2.82%)p 4.21( 11.87%)d30.27( 85.31%) 138. (0.00000) RY*( 7) N 18 s( 0.00%)p 1.00( 0.33%)d99.99( 99.67%) 139. (0.00000) RY*( 8) N 18 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 140. (0.00000) RY*( 9) N 18 s( 0.41%)p21.80( 8.96%)d99.99( 90.63%) 141. (0.00000) RY*(10) N 18 s( 0.77%)p 5.64( 4.32%)d99.99( 94.91%) 142. (0.01787) BD*( 1) N 1 - C 2 ( 33.12%) 0.5755* N 1 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 0.5035 -0.0013 -0.0001 -0.0510 0.0011 -0.4937 -0.0009 -0.7070 0.0008 0.0011 0.0019 0.0140 -0.0045 0.0092 ( 66.88%) -0.8178* C 2 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) 0.0003 0.4491 -0.0244 0.0023 0.0437 0.0037 0.5140 0.0215 0.7269 0.0328 0.0018 0.0029 0.0336 -0.0117 0.0204 143. (0.01787) BD*( 1) N 1 - C 6 ( 33.12%) 0.5755* N 1 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 0.5035 -0.0013 -0.0001 -0.0510 0.0011 -0.4937 -0.0009 0.7070 -0.0008 0.0011 -0.0019 -0.0140 -0.0045 0.0092 ( 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 0.0437 0.0037 0.5140 0.0215 -0.7269 -0.0328 0.0018 -0.0029 -0.0336 -0.0117 0.0204 144. (0.01630) BD*( 1) N 1 - C 10 ( 33.36%) 0.5776* N 1 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 -0.5022 -0.0001 0.0000 -0.7473 -0.0013 -0.4347 0.0041 0.0000 0.0000 -0.0136 0.0000 0.0000 -0.0068 0.0094 ( 66.64%) -0.8163* C 10 s( 20.57%)p 3.85( 79.26%)d 0.01( 0.17%) -0.0003 -0.4529 0.0236 -0.0025 0.7720 0.0313 0.4419 0.0219 0.0000 0.0000 -0.0302 0.0000 0.0000 -0.0178 0.0207 145. (0.04332) BD*( 1) N 1 - C 14 ( 35.48%) 0.5956* N 1 s( 24.08%)p 3.15( 75.89%)d 0.00( 0.04%) 0.0000 0.4907 -0.0010 0.0003 -0.6601 0.0021 0.5684 0.0038 0.0000 0.0000 -0.0166 0.0000 0.0000 0.0024 -0.0097 ( 64.52%) -0.8033* C 14 s( 20.81%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 0.4557 -0.0204 0.0000 0.6428 0.0249 -0.6135 -0.0174 0.0000 0.0000 -0.0320 0.0000 0.0000 -0.0011 -0.0197 146. (0.00556) BD*( 1) C 2 - H 3 ( 35.86%) 0.5988* C 2 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 -0.7481 0.0135 -0.4120 -0.0088 0.0178 -0.0227 0.0149 -0.0039 -0.0022 0.0121 -0.0110 ( 64.14%) -0.8009* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0192 0.0130 0.0033 147. (0.00443) BD*( 1) C 2 - H 4 ( 36.52%) 0.6043* C 2 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 -0.0567 0.0020 -0.5150 0.0250 0.6830 0.0117 -0.0019 0.0023 0.0200 0.0090 -0.0065 ( 63.48%) -0.7968* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0012 0.0096 -0.0211 148. (0.00412) BD*( 1) C 2 - H 5 ( 36.34%) 0.6028* C 2 s( 26.51%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 -0.6590 0.0134 0.5463 0.0062 -0.0305 0.0220 0.0184 -0.0040 0.0033 -0.0058 0.0110 ( 63.66%) -0.7979* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0160 -0.0164 -0.0032 149. (0.00443) BD*( 1) C 6 - H 7 ( 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 -0.0567 0.0020 -0.5150 0.0250 -0.6830 -0.0117 -0.0019 -0.0023 -0.0200 0.0090 -0.0065 ( 63.48%) -0.7968* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0012 0.0096 0.0211 150. (0.00556) BD*( 1) C 6 - H 8 ( 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 -0.7481 0.0135 -0.4120 -0.0088 -0.0178 0.0227 0.0149 0.0039 0.0022 0.0121 -0.0110 ( 64.14%) -0.8009* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0192 0.0130 -0.0033 151. (0.00412) BD*( 1) C 6 - H 9 ( 36.34%) 0.6028* C 6 s( 26.51%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 -0.6590 0.0134 0.5463 0.0062 0.0305 -0.0220 0.0184 0.0040 -0.0033 -0.0058 0.0110 ( 63.66%) -0.7979* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0160 -0.0164 0.0032 152. (0.00470) BD*( 1) C 10 - H 11 ( 36.45%) 0.6037* C 10 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 -0.0233 -0.0248 -0.4836 -0.0045 0.7068 -0.0116 0.0018 -0.0021 0.0177 0.0057 -0.0133 ( 63.55%) -0.7972* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0052 0.0141 -0.0177 153. (0.00470) BD*( 1) C 10 - H 12 ( 36.45%) 0.6037* C 10 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 -0.0233 -0.0248 -0.4836 -0.0045 -0.7068 0.0116 0.0018 0.0021 -0.0177 0.0057 -0.0133 ( 63.55%) -0.7972* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0052 0.0141 0.0177 154. (0.00406) BD*( 1) C 10 - H 13 ( 36.18%) 0.6015* C 10 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5148 -0.0023 0.0004 -0.6316 -0.0112 0.5787 -0.0241 0.0000 0.0000 0.0196 0.0000 0.0000 0.0024 0.0110 ( 63.82%) -0.7988* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0197 -0.0122 0.0000 155. (0.01270) BD*( 1) C 14 - H 15 ( 34.60%) 0.5882* C 14 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) 0.0003 -0.5109 -0.0071 0.0006 -0.0962 0.0139 -0.4786 -0.0127 -0.7067 0.0193 -0.0025 -0.0019 -0.0161 0.0037 -0.0132 ( 65.40%) -0.8087* H 15 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 0.0007 0.0152 0.0180 156. (0.01270) BD*( 1) C 14 - H 16 ( 34.60%) 0.5882* C 14 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) 0.0003 -0.5109 -0.0071 0.0006 -0.0962 0.0139 -0.4786 -0.0127 0.7067 -0.0193 -0.0025 0.0019 0.0161 0.0037 -0.0132 ( 65.40%) -0.8087* H 16 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 0.0007 0.0152 -0.0180 157. (0.02336) BD*( 1) C 14 - C 17 ( 48.65%) 0.6975* C 14 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 0.5196 -0.0093 0.0016 -0.7524 -0.0109 -0.4036 0.0128 0.0000 0.0000 0.0205 0.0000 0.0000 0.0105 -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 0.6223 -0.0128 0.3031 0.0093 0.0000 0.0000 0.0114 0.0000 0.0000 0.0124 -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 -0.6290 -0.0592 -0.3471 -0.0265 0.0000 0.0000 0.0114 0.0000 0.0000 0.0068 -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 0.6637 0.0069 0.3230 0.0044 0.0000 0.0000 0.0412 0.0000 0.0000 0.0315 -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 -0.0193 -0.0133 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 0.0574 0.0278 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 -0.4601 0.0087 0.8869 -0.0209 0.0000 0.0000 -0.0102 0.0000 0.0000 0.0174 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 -0.4497 -0.0058 0.8906 0.0143 0.0000 0.0000 0.0386 0.0000 0.0000 -0.0506 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 ======================================================================================== 4. BD ( 1) N 1 - C 14 90.0 138.1 -- -- -- 90.0 316.6 1.4 17. BD ( 1) C 17 - N 18 90.0 207.5 90.0 208.5 1.0 90.0 26.0 1.5 18. BD ( 2) C 17 - N 18 90.0 207.5 0.0 0.0 90.0 0.0 0.0 90.0 19. BD ( 3) C 17 - N 18 90.0 207.5 90.0 117.5 90.0 90.0 116.7 89.2 27. LP ( 1) N 18 -- -- 90.0 207.6 -- -- -- -- 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) N 1 - C 2 / 60. RY*( 1) C 6 1.27 1.59 0.040 1. BD ( 1) N 1 - C 2 / 83. RY*( 2) C 10 0.95 1.60 0.035 1. BD ( 1) N 1 - C 2 /104. RY*( 1) C 14 1.22 1.81 0.042 1. BD ( 1) N 1 - C 2 /143. BD*( 1) N 1 - C 6 0.64 0.96 0.022 1. BD ( 1) N 1 - C 2 /144. BD*( 1) N 1 - C 10 0.71 0.96 0.023 1. BD ( 1) N 1 - C 2 /145. BD*( 1) N 1 - C 14 0.56 0.94 0.021 1. BD ( 1) N 1 - C 2 /149. BD*( 1) C 6 - H 7 1.01 1.19 0.031 1. BD ( 1) N 1 - C 2 /153. BD*( 1) C 10 - H 12 1.06 1.18 0.032 1. BD ( 1) N 1 - C 2 /155. BD*( 1) C 14 - H 15 0.99 1.17 0.030 2. BD ( 1) N 1 - C 6 / 38. RY*( 1) C 2 1.27 1.59 0.040 2. BD ( 1) N 1 - C 6 / 83. RY*( 2) C 10 0.95 1.60 0.035 2. BD ( 1) N 1 - C 6 /104. RY*( 1) C 14 1.22 1.81 0.042 2. BD ( 1) N 1 - C 6 /142. BD*( 1) N 1 - C 2 0.64 0.96 0.022 2. BD ( 1) N 1 - C 6 /144. BD*( 1) N 1 - C 10 0.71 0.96 0.023 2. BD ( 1) N 1 - C 6 /145. BD*( 1) N 1 - C 14 0.56 0.94 0.021 2. BD ( 1) N 1 - C 6 /147. BD*( 1) C 2 - H 4 1.01 1.19 0.031 2. BD ( 1) N 1 - C 6 /152. BD*( 1) C 10 - H 11 1.06 1.18 0.032 2. BD ( 1) N 1 - C 6 /156. BD*( 1) C 14 - H 16 0.99 1.17 0.030 3. BD ( 1) N 1 - C 10 / 39. RY*( 2) C 2 0.82 1.60 0.032 3. BD ( 1) N 1 - C 10 / 61. RY*( 2) C 6 0.82 1.60 0.032 3. BD ( 1) N 1 - C 10 /105. RY*( 2) C 14 1.13 1.57 0.038 3. BD ( 1) N 1 - C 10 /142. BD*( 1) N 1 - C 2 0.68 0.97 0.023 3. BD ( 1) N 1 - C 10 /143. BD*( 1) N 1 - C 6 0.68 0.97 0.023 3. BD ( 1) N 1 - C 10 /145. BD*( 1) N 1 - C 14 0.71 0.94 0.023 3. BD ( 1) N 1 - C 10 /146. BD*( 1) C 2 - H 3 1.05 1.20 0.032 3. BD ( 1) N 1 - C 10 /150. BD*( 1) C 6 - H 8 1.05 1.20 0.032 3. BD ( 1) N 1 - C 10 /157. BD*( 1) C 14 - C 17 1.59 1.18 0.039 4. BD ( 1) N 1 - C 14 / 39. RY*( 2) C 2 0.86 1.60 0.033 4. BD ( 1) N 1 - C 14 / 61. RY*( 2) C 6 0.86 1.60 0.033 4. BD ( 1) N 1 - C 14 / 82. RY*( 1) C 10 1.30 1.60 0.041 4. BD ( 1) N 1 - C 14 /124. RY*( 3) C 17 0.61 1.62 0.028 4. BD ( 1) N 1 - C 14 /142. BD*( 1) N 1 - C 2 0.53 0.97 0.020 4. BD ( 1) N 1 - C 14 /143. BD*( 1) N 1 - C 6 0.53 0.97 0.020 4. BD ( 1) N 1 - C 14 /148. BD*( 1) C 2 - H 5 0.95 1.19 0.030 4. BD ( 1) N 1 - C 14 /151. BD*( 1) C 6 - H 9 0.95 1.19 0.030 4. BD ( 1) N 1 - C 14 /154. BD*( 1) C 10 - H 13 0.97 1.19 0.031 4. BD ( 1) N 1 - C 14 /158. BD*( 1) C 17 - N 18 2.05 1.64 0.052 4. BD ( 1) N 1 - C 14 /160. BD*( 3) C 17 - N 18 2.08 0.85 0.038 5. BD ( 1) C 2 - H 3 /144. BD*( 1) N 1 - C 10 2.58 0.76 0.040 6. BD ( 1) C 2 - H 4 /143. BD*( 1) N 1 - C 6 2.59 0.77 0.040 7. BD ( 1) C 2 - H 5 /145. BD*( 1) N 1 - C 14 3.00 0.74 0.042 8. BD ( 1) C 6 - H 7 /142. BD*( 1) N 1 - C 2 2.59 0.77 0.040 9. BD ( 1) C 6 - H 8 /144. BD*( 1) N 1 - C 10 2.58 0.76 0.040 10. BD ( 1) C 6 - H 9 /145. BD*( 1) N 1 - C 14 3.00 0.74 0.042 11. BD ( 1) C 10 - H 11 /143. BD*( 1) N 1 - C 6 2.55 0.77 0.040 12. BD ( 1) C 10 - H 12 /142. BD*( 1) N 1 - C 2 2.55 0.77 0.040 13. BD ( 1) C 10 - H 13 /145. BD*( 1) N 1 - C 14 2.64 0.74 0.040 14. BD ( 1) C 14 - H 15 /123. RY*( 2) C 17 1.12 1.45 0.036 14. BD ( 1) C 14 - H 15 /142. BD*( 1) N 1 - C 2 2.64 0.78 0.041 14. BD ( 1) C 14 - H 15 /157. BD*( 1) C 14 - C 17 0.97 0.99 0.028 14. BD ( 1) C 14 - H 15 /158. BD*( 1) C 17 - N 18 3.72 1.46 0.066 14. BD ( 1) C 14 - H 15 /159. BD*( 2) C 17 - N 18 4.47 0.67 0.049 14. BD ( 1) C 14 - H 15 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 15. BD ( 1) C 14 - H 16 /123. RY*( 2) C 17 1.12 1.45 0.036 15. BD ( 1) C 14 - H 16 /143. BD*( 1) N 1 - C 6 2.64 0.78 0.041 15. BD ( 1) C 14 - H 16 /157. BD*( 1) C 14 - C 17 0.97 0.99 0.028 15. BD ( 1) C 14 - H 16 /158. BD*( 1) C 17 - N 18 3.72 1.46 0.066 15. BD ( 1) C 14 - H 16 /159. BD*( 2) C 17 - N 18 4.47 0.67 0.049 15. BD ( 1) C 14 - H 16 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 16. BD ( 1) C 14 - C 17 /132. RY*( 1) N 18 2.55 2.46 0.071 16. BD ( 1) C 14 - C 17 /144. BD*( 1) N 1 - C 10 1.53 0.96 0.034 16. BD ( 1) C 14 - C 17 /155. BD*( 1) C 14 - H 15 0.61 1.16 0.024 16. BD ( 1) C 14 - C 17 /156. BD*( 1) C 14 - H 16 0.61 1.16 0.024 16. BD ( 1) C 14 - C 17 /158. BD*( 1) C 17 - N 18 5.11 1.63 0.082 17. BD ( 1) C 17 - N 18 /106. RY*( 3) C 14 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 14 - C 17 5.25 1.47 0.079 18. BD ( 2) C 17 - N 18 /155. BD*( 1) C 14 - H 15 2.02 0.76 0.035 18. BD ( 2) C 17 - N 18 /156. BD*( 1) C 14 - H 16 2.02 0.76 0.035 19. BD ( 3) C 17 - N 18 /107. RY*( 4) C 14 0.50 1.70 0.026 19. BD ( 3) C 17 - N 18 /145. BD*( 1) N 1 - C 14 6.38 0.53 0.052 19. BD ( 3) C 17 - N 18 /155. BD*( 1) C 14 - H 15 0.62 0.76 0.019 19. BD ( 3) C 17 - N 18 /156. BD*( 1) C 14 - H 16 0.62 0.76 0.019 20. CR ( 1) N 1 / 40. RY*( 3) C 2 0.78 15.39 0.098 20. CR ( 1) N 1 / 62. RY*( 3) C 6 0.78 15.39 0.098 20. CR ( 1) N 1 / 84. RY*( 3) C 10 0.76 15.43 0.097 21. CR ( 1) C 2 / 48. RY*( 1) H 3 0.62 10.81 0.073 21. CR ( 1) C 2 / 52. RY*( 1) H 4 0.53 10.76 0.068 21. CR ( 1) C 2 / 56. RY*( 1) H 5 0.54 10.76 0.068 22. CR ( 1) C 6 / 70. RY*( 1) H 7 0.53 10.76 0.068 22. CR ( 1) C 6 / 74. RY*( 1) H 8 0.62 10.81 0.073 22. CR ( 1) C 6 / 78. RY*( 1) H 9 0.54 10.76 0.068 23. CR ( 1) C 10 / 92. RY*( 1) H 11 0.54 10.77 0.068 23. CR ( 1) C 10 / 96. RY*( 1) H 12 0.54 10.77 0.068 23. CR ( 1) C 10 /100. RY*( 1) H 13 0.55 10.76 0.069 24. CR ( 1) C 14 / 36. RY*( 9) N 1 0.74 11.12 0.081 24. CR ( 1) C 14 /114. RY*( 1) H 15 0.56 10.82 0.069 24. CR ( 1) C 14 /118. RY*( 1) H 16 0.56 10.82 0.069 24. CR ( 1) C 14 /122. RY*( 1) C 17 1.23 10.86 0.104 24. CR ( 1) C 14 /158. BD*( 1) C 17 - N 18 3.56 11.06 0.177 25. CR ( 1) C 17 /105. RY*( 2) C 14 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 14 - 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 14 - 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) N 1 - C 2 1.98448 -0.92015 60(v),104(v),153(v),149(v) 155(v),83(v),144(g),143(g) 145(g) 2. BD ( 1) N 1 - C 6 1.98448 -0.92015 38(v),104(v),152(v),147(v) 156(v),83(v),144(g),142(g) 145(g) 3. BD ( 1) N 1 - C 10 1.98350 -0.92282 157(v),105(v),146(v),150(v) 39(v),61(v),145(g),142(g) 143(g) 4. BD ( 1) N 1 - C 14 1.97747 -0.92414 160(v),158(v),82(v),154(v) 148(v),151(v),39(v),61(v) 124(v),142(g),143(g) 5. BD ( 1) C 2 - H 3 1.98996 -0.72015 144(v) 6. BD ( 1) C 2 - H 4 1.99102 -0.72198 143(v) 7. BD ( 1) C 2 - H 5 1.98975 -0.72134 145(v) 8. BD ( 1) C 6 - H 7 1.99102 -0.72198 142(v) 9. BD ( 1) C 6 - H 8 1.98996 -0.72015 144(v) 10. BD ( 1) C 6 - H 9 1.98975 -0.72134 145(v) 11. BD ( 1) C 10 - H 11 1.99104 -0.72679 143(v) 12. BD ( 1) C 10 - H 12 1.99104 -0.72679 142(v) 13. BD ( 1) C 10 - H 13 1.98974 -0.72525 145(v) 14. BD ( 1) C 14 - H 15 1.97039 -0.74004 159(v),158(v),142(v),123(v) 160(v),157(g) 15. BD ( 1) C 14 - H 16 1.97039 -0.74004 159(v),158(v),143(v),123(v) 160(v),157(g) 16. BD ( 1) C 14 - C 17 1.98886 -0.91561 158(g),132(v),144(v),155(g) 156(g) 17. BD ( 1) C 17 - N 18 1.99595 -1.21721 157(g),122(g),106(v) 18. BD ( 2) C 17 - N 18 1.98640 -0.50922 155(v),156(v) 19. BD ( 3) C 17 - N 18 1.96827 -0.50996 145(v),155(v),156(v),107(v) 20. CR ( 1) N 1 1.99950 -14.50021 40(v),62(v),84(v) 21. CR ( 1) C 2 1.99945 -10.30162 48(v),56(v),52(v) 22. CR ( 1) C 6 1.99945 -10.30162 74(v),78(v),70(v) 23. CR ( 1) C 10 1.99946 -10.30706 100(v),92(v),96(v) 24. CR ( 1) C 14 1.99915 -10.34250 158(v),122(v),36(v),114(v) 118(v) 25. CR ( 1) C 17 1.99940 -10.27373 105(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) N 1 0.00075 1.51311 29. RY*( 2) N 1 0.00075 1.57214 30. RY*( 3) N 1 0.00068 1.71928 31. RY*( 4) N 1 0.00065 1.94764 32. RY*( 5) N 1 0.00061 1.72979 33. RY*( 6) N 1 0.00057 2.03469 34. RY*( 7) N 1 0.00040 1.26578 35. RY*( 8) N 1 0.00022 1.12426 36. RY*( 9) N 1 0.00021 0.77718 37. RY*( 10) N 1 0.00001 3.81912 38. RY*( 1) C 2 0.00309 0.66733 39. RY*( 2) C 2 0.00283 0.67227 40. RY*( 3) C 2 0.00149 0.89009 41. RY*( 4) C 2 0.00029 0.83123 42. RY*( 5) C 2 0.00002 2.20341 43. RY*( 6) C 2 0.00002 1.83002 44. RY*( 7) C 2 0.00002 2.11206 45. RY*( 8) C 2 0.00001 1.97542 46. RY*( 9) C 2 0.00002 2.07587 47. RY*( 10) C 2 0.00000 3.83410 48. RY*( 1) H 3 0.00062 0.50559 49. RY*( 2) H 3 0.00006 2.18102 50. RY*( 3) H 3 0.00005 2.16960 51. RY*( 4) H 3 0.00001 2.75523 52. RY*( 1) H 4 0.00050 0.46295 53. RY*( 2) H 4 0.00006 2.16411 54. RY*( 3) H 4 0.00005 2.14668 55. RY*( 4) H 4 0.00000 2.76597 56. RY*( 1) H 5 0.00048 0.46249 57. RY*( 2) H 5 0.00005 2.16545 58. RY*( 3) H 5 0.00005 2.14719 59. RY*( 4) H 5 0.00000 2.76648 60. RY*( 1) C 6 0.00309 0.66733 61. RY*( 2) C 6 0.00283 0.67227 62. RY*( 3) C 6 0.00149 0.89009 63. RY*( 4) C 6 0.00029 0.83123 64. RY*( 5) C 6 0.00002 2.20341 65. RY*( 6) C 6 0.00002 1.83002 66. RY*( 7) C 6 0.00002 2.11206 67. RY*( 8) C 6 0.00001 1.97542 68. RY*( 9) C 6 0.00002 2.07587 69. RY*( 10) C 6 0.00000 3.83410 70. RY*( 1) H 7 0.00050 0.46295 71. RY*( 2) H 7 0.00006 2.16411 72. RY*( 3) H 7 0.00005 2.14668 73. RY*( 4) H 7 0.00000 2.76597 74. RY*( 1) H 8 0.00062 0.50559 75. RY*( 2) H 8 0.00006 2.18102 76. RY*( 3) H 8 0.00005 2.16960 77. RY*( 4) H 8 0.00001 2.75523 78. RY*( 1) H 9 0.00048 0.46249 79. RY*( 2) H 9 0.00005 2.16545 80. RY*( 3) H 9 0.00005 2.14719 81. RY*( 4) H 9 0.00000 2.76648 82. RY*( 1) C 10 0.00310 0.67161 83. RY*( 2) C 10 0.00304 0.67759 84. RY*( 3) C 10 0.00137 0.93122 85. RY*( 4) C 10 0.00027 0.82956 86. RY*( 5) C 10 0.00002 2.12013 87. RY*( 6) C 10 0.00001 1.80887 88. RY*( 7) C 10 0.00001 2.19231 89. RY*( 8) C 10 0.00002 1.86324 90. RY*( 9) C 10 0.00001 2.13782 91. RY*( 10) C 10 0.00000 3.86305 92. RY*( 1) H 11 0.00051 0.46156 93. RY*( 2) H 11 0.00005 2.15113 94. RY*( 3) H 11 0.00005 2.15460 95. RY*( 4) H 11 0.00000 2.75748 96. RY*( 1) H 12 0.00051 0.46156 97. RY*( 2) H 12 0.00005 2.15113 98. RY*( 3) H 12 0.00005 2.15460 99. RY*( 4) H 12 0.00000 2.75749 100. RY*( 1) H 13 0.00046 0.45757 101. RY*( 2) H 13 0.00005 2.15431 102. RY*( 3) H 13 0.00006 2.15937 103. RY*( 4) H 13 0.00000 2.76454 104. RY*( 1) C 14 0.00384 0.88535 105. RY*( 2) C 14 0.00324 0.64940 106. RY*( 3) C 14 0.00182 1.19148 107. RY*( 4) C 14 0.00064 1.18574 108. RY*( 5) C 14 0.00038 1.94417 109. RY*( 6) C 14 0.00037 1.33345 110. RY*( 7) C 14 0.00004 1.99909 111. RY*( 8) C 14 0.00003 4.09626 112. RY*( 9) C 14 0.00001 1.97671 113. RY*( 10) C 14 0.00001 1.99139 114. RY*( 1) H 15 0.00094 0.47822 115. RY*( 2) H 15 0.00005 2.15886 116. RY*( 3) H 15 0.00005 2.19133 117. RY*( 4) H 15 0.00001 2.74343 118. RY*( 1) H 16 0.00094 0.47822 119. RY*( 2) H 16 0.00005 2.15886 120. RY*( 3) H 16 0.00005 2.19133 121. RY*( 4) H 16 0.00001 2.74343 122. RY*( 1) C 17 0.01851 0.52128 123. RY*( 2) C 17 0.00266 0.70684 124. RY*( 3) C 17 0.00211 0.69737 125. RY*( 4) C 17 0.00086 0.93529 126. RY*( 5) C 17 0.00009 3.80473 127. RY*( 6) C 17 0.00003 1.72140 128. RY*( 7) C 17 0.00002 2.41726 129. RY*( 8) C 17 0.00001 2.26267 130. RY*( 9) C 17 0.00001 1.86699 131. RY*( 10) C 17 0.00000 1.71772 132. RY*( 1) N 18 0.00222 1.54138 133. RY*( 2) N 18 0.00016 1.12178 134. RY*( 3) N 18 0.00002 0.98117 135. RY*( 4) N 18 0.00000 3.81619 136. RY*( 5) N 18 0.00001 0.64923 137. RY*( 6) N 18 0.00000 1.82110 138. RY*( 7) N 18 0.00000 1.69338 139. RY*( 8) N 18 0.00000 1.61321 140. RY*( 9) N 18 0.00000 1.68696 141. RY*( 10) N 18 0.00000 1.64823 142. BD*( 1) N 1 - C 2 0.01787 0.04443 143. BD*( 1) N 1 - C 6 0.01787 0.04443 144. BD*( 1) N 1 - C 10 0.01630 0.04343 145. BD*( 1) N 1 - C 14 0.04332 0.01926 146. BD*( 1) C 2 - H 3 0.00556 0.27686 147. BD*( 1) C 2 - H 4 0.00443 0.26686 148. BD*( 1) C 2 - H 5 0.00412 0.26946 149. BD*( 1) C 6 - H 7 0.00443 0.26686 150. BD*( 1) C 6 - H 8 0.00556 0.27686 151. BD*( 1) C 6 - H 9 0.00412 0.26946 152. BD*( 1) C 10 - H 11 0.00470 0.26294 153. BD*( 1) C 10 - H 12 0.00470 0.26294 154. BD*( 1) C 10 - H 13 0.00406 0.26673 155. BD*( 1) C 14 - H 15 0.01270 0.24914 156. BD*( 1) C 14 - H 16 0.01270 0.24914 157. BD*( 1) C 14 - 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 -0.07047 ------------------------------- 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-276|SP|RB3LYP|6-31G(d,p)|C5H11N2(1+)|MWT12| 09-Mar-2015|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||N( CH3)3 (CH2CN)+ NBO||1,1|N,0,0.6669,-0.018491,0.|C,0,0.585995,-0.886912 ,-1.237424|H,0,-0.362349,-1.42357,-1.233431|H,0,0.656366,-0.250269,-2. 119939|H,0,1.417659,-1.590759,-1.216151|C,0,0.585995,-0.886909,1.23742 6|H,0,0.656367,-0.250265,2.119939|H,0,-0.362349,-1.423568,1.233434|H,0 ,1.41766,-1.590756,1.216154|C,0,1.974815,0.739319,-0.000001|H,0,2.0268 59,1.360039,-0.894946|H,0,2.026859,1.36004,0.894943|H,0,2.791557,0.017 938,0.|C,0,-0.468376,1.001808,-0.000001|H,0,-0.353917,1.628535,0.88877 2|H,0,-0.353917,1.628534,-0.888775|C,0,-1.776803,0.354281,0.|N,0,-2.80 5551,-0.180856,0.||Version=EM64W-G09RevD.01|State=1-A|HF=-306.3937703| RMSD=2.042e-009|Dipole=2.232566,0.3977491,-0.0000002|Quadrupole=-3.350 0108,2.0267587,1.3232521,-1.3784122,0.0000018,-0.0000018|PG=C01 [X(C5H 11N2)]||@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 09 14:55:19 2015.