Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1608. 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 17-Dec-2014 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\I ONIC\KL1111_NMe3CH2CN_ENERGY.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid=ultr afine scf=conver=9 nosymm ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=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; ---------------- NMe3CH2CN ENERGY ---------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -3.59308 0.04932 0.01948 H -3.96094 1.07488 0.03588 H -3.94381 -0.46379 -0.87652 H -3.92387 -0.48419 0.91025 C -1.57236 0.76375 1.25692 H -1.93789 0.21792 2.12639 H -0.48199 0.7602 1.24343 H -1.94664 1.78704 1.26941 C -1.55745 -1.3503 -0.02181 H -1.92876 -1.84543 -0.91953 H -0.46729 -1.32884 -0.02455 H -1.91673 -1.87103 0.86544 C -1.57004 0.78663 -1.23496 H -0.4773 0.74796 -1.21961 H -1.92871 0.23489 -2.10833 C -2.02873 2.17169 -1.28549 N -2.40429 3.26861 -1.30545 N -2.0793 0.06797 0.01161 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.593082 0.049317 0.019477 2 1 0 -3.960942 1.074880 0.035877 3 1 0 -3.943813 -0.463795 -0.876520 4 1 0 -3.923873 -0.484195 0.910245 5 6 0 -1.572359 0.763751 1.256923 6 1 0 -1.937888 0.217922 2.126395 7 1 0 -0.481994 0.760198 1.243426 8 1 0 -1.946645 1.787043 1.269405 9 6 0 -1.557454 -1.350304 -0.021810 10 1 0 -1.928764 -1.845434 -0.919526 11 1 0 -0.467285 -1.328840 -0.024550 12 1 0 -1.916728 -1.871028 0.865443 13 6 0 -1.570040 0.786632 -1.234964 14 1 0 -0.477304 0.747962 -1.219607 15 1 0 -1.928705 0.234891 -2.108325 16 6 0 -2.028731 2.171686 -1.285485 17 7 0 -2.404292 3.268613 -1.305451 18 7 0 -2.079300 0.067968 0.011614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089665 0.000000 3 H 1.090461 1.788932 0.000000 4 H 1.089737 1.787906 1.786993 0.000000 5 C 2.474876 2.700571 3.417929 2.684617 0.000000 6 H 2.684623 3.032720 3.675047 2.432308 1.089735 7 H 3.417934 3.695982 4.239872 3.675058 1.090454 8 H 2.700513 2.467015 3.695936 3.032647 1.089667 9 C 2.470713 3.414908 2.685356 2.686784 2.470750 10 H 2.691052 3.683853 2.443603 3.030098 3.416402 11 H 3.416410 4.241127 3.682444 3.679031 2.691151 12 H 2.685805 3.680403 3.020565 2.440071 2.685872 13 C 2.491978 2.722964 2.706814 3.428914 2.491993 14 H 3.425129 3.717371 3.688190 4.234775 2.707876 15 H 2.707791 3.071347 2.462958 3.689112 3.425138 16 C 2.941865 2.585038 3.283375 3.932747 2.941835 17 N 3.678658 3.005792 4.060169 4.615409 3.678615 18 N 1.513917 2.134253 2.132594 2.124822 1.513902 6 7 8 9 10 6 H 0.000000 7 H 1.786988 0.000000 8 H 1.787918 1.788935 0.000000 9 C 2.686791 2.685452 3.414916 0.000000 10 H 3.679016 3.682502 4.241065 1.090376 0.000000 11 H 3.030133 2.443780 3.683959 1.090384 1.789908 12 H 2.440115 3.020710 3.680431 1.089701 1.785194 13 C 3.428918 2.706836 2.722961 2.457315 2.675062 14 H 3.689170 2.463067 3.071455 2.646538 2.987053 15 H 4.234764 3.688246 3.717333 2.646548 2.396037 16 C 3.932731 3.283304 2.584986 3.771391 4.034993 17 N 4.615389 4.060067 3.005724 4.868189 5.150586 18 N 2.124802 2.132588 2.134211 1.511600 2.133258 11 12 13 14 15 11 H 0.000000 12 H 1.785201 0.000000 13 C 2.675143 3.405152 0.000000 14 H 2.396115 3.643966 1.093528 0.000000 15 H 2.987159 3.643945 1.093535 1.777534 0.000000 16 C 4.035065 4.580674 1.459905 2.106716 2.106715 17 N 5.150657 5.600573 2.619384 3.174009 3.173998 18 N 2.133300 2.124890 1.526362 2.131828 2.131827 16 17 18 16 C 0.000000 17 N 1.159609 0.000000 18 N 2.471974 3.476264 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4767081 1.7563945 1.7396827 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9057971762 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 off. 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=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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137506. 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) = -306.393761979 A.U. after 15 cycles NFock= 15 Conv=0.58D-09 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66835 -14.51515 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21470 -1.07876 -0.97240 Alpha occ. eigenvalues -- -0.94005 -0.93739 -0.83533 -0.74401 -0.72368 Alpha occ. eigenvalues -- -0.71781 -0.66917 -0.65224 -0.61722 -0.60855 Alpha occ. eigenvalues -- -0.60036 -0.59333 -0.59177 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18182 -0.14117 -0.12381 -0.08298 -0.07808 Alpha virt. eigenvalues -- -0.07108 -0.06115 -0.04149 -0.03692 -0.03558 Alpha virt. eigenvalues -- -0.02098 -0.02023 -0.01672 0.00412 0.01292 Alpha virt. eigenvalues -- 0.02380 0.03356 0.03897 0.17189 0.27894 Alpha virt. eigenvalues -- 0.27958 0.28844 0.29389 0.34992 0.36061 Alpha virt. eigenvalues -- 0.39367 0.41895 0.44265 0.47140 0.49042 Alpha virt. eigenvalues -- 0.51999 0.52642 0.54753 0.57854 0.58818 Alpha virt. eigenvalues -- 0.60940 0.61922 0.63651 0.64206 0.66896 Alpha virt. eigenvalues -- 0.68195 0.68248 0.69545 0.71482 0.72655 Alpha virt. eigenvalues -- 0.73281 0.74516 0.77622 0.77826 0.80148 Alpha virt. eigenvalues -- 0.81859 0.82387 0.99768 1.02748 1.09795 Alpha virt. eigenvalues -- 1.24654 1.25283 1.26096 1.26315 1.29062 Alpha virt. eigenvalues -- 1.30691 1.34490 1.37104 1.45170 1.52360 Alpha virt. eigenvalues -- 1.55029 1.60006 1.60936 1.61380 1.63368 Alpha virt. eigenvalues -- 1.65756 1.66702 1.68696 1.68959 1.76404 Alpha virt. eigenvalues -- 1.77187 1.81552 1.82006 1.82651 1.83825 Alpha virt. eigenvalues -- 1.86019 1.86805 1.89076 1.89091 1.90518 Alpha virt. eigenvalues -- 1.90877 1.92030 1.94658 1.97167 2.07532 Alpha virt. eigenvalues -- 2.10269 2.11242 2.16831 2.20413 2.21350 Alpha virt. eigenvalues -- 2.31450 2.38769 2.40796 2.43291 2.43652 Alpha virt. eigenvalues -- 2.45537 2.46556 2.47903 2.49435 2.53354 Alpha virt. eigenvalues -- 2.61615 2.65556 2.67043 2.67452 2.71157 Alpha virt. eigenvalues -- 2.71235 2.73174 2.76834 2.80023 2.94405 Alpha virt. eigenvalues -- 2.99814 3.03127 3.03351 3.15006 3.19421 Alpha virt. eigenvalues -- 3.20223 3.21974 3.22346 3.23270 3.29895 Alpha virt. eigenvalues -- 3.31095 3.90479 3.97322 4.09730 4.30694 Alpha virt. eigenvalues -- 4.32288 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 0.00000 0.00000 -0.00020 -0.00098 0.76651 2 2S -0.00002 -0.00002 -0.00046 -0.00045 0.03875 3 2PX 0.00026 0.00000 -0.00008 -0.00007 0.00075 4 2PY 0.00000 0.00000 -0.00003 0.00013 0.00002 5 2PZ 0.00000 0.00000 0.00014 0.00001 0.00006 6 3S -0.00024 0.00011 0.00171 0.00150 -0.01307 7 3PX -0.00008 0.00003 0.00078 0.00075 -0.00132 8 3PY 0.00000 0.00003 0.00052 -0.00138 -0.00042 9 3PZ -0.00002 -0.00003 -0.00118 -0.00013 -0.00072 10 4XX 0.00028 -0.00001 -0.00006 -0.00004 -0.00689 11 4YY 0.00001 -0.00001 -0.00017 -0.00009 -0.00673 12 4ZZ 0.00001 -0.00001 -0.00010 -0.00014 -0.00675 13 4XY 0.00000 0.00000 0.00007 -0.00010 -0.00003 14 4XZ 0.00000 0.00000 -0.00007 -0.00001 -0.00006 15 4YZ 0.00000 0.00000 -0.00004 0.00001 -0.00002 16 2 H 1S -0.00002 0.00000 -0.00014 0.00003 0.00004 17 2S -0.00001 -0.00004 -0.00035 0.00076 0.00226 18 3PX -0.00005 0.00000 -0.00006 0.00000 0.00004 19 3PY 0.00001 0.00001 -0.00004 -0.00003 0.00014 20 3PZ 0.00000 0.00000 0.00009 0.00000 0.00005 21 3 H 1S -0.00002 -0.00001 -0.00020 -0.00016 -0.00008 22 2S -0.00005 -0.00001 -0.00043 -0.00049 0.00153 23 3PX -0.00005 0.00000 -0.00005 -0.00005 0.00000 24 3PY -0.00001 0.00000 -0.00004 0.00008 -0.00008 25 3PZ -0.00001 0.00000 0.00005 -0.00002 -0.00013 26 4 H 1S -0.00002 0.00000 0.00004 -0.00014 0.00005 27 2S -0.00003 0.00001 0.00063 -0.00039 0.00221 28 3PX -0.00005 0.00000 0.00000 -0.00004 0.00003 29 3PY -0.00001 0.00000 0.00003 0.00008 -0.00003 30 3PZ 0.00001 0.00000 -0.00002 0.00002 0.00015 31 5 C 1S 0.00000 0.00000 -0.00020 -0.00098 -0.63137 32 2S -0.00002 -0.00002 -0.00046 -0.00045 -0.03201 33 2PX -0.00008 0.00000 -0.00008 -0.00005 0.00028 34 2PY -0.00012 0.00000 -0.00003 0.00014 0.00030 35 2PZ -0.00022 0.00000 0.00014 0.00003 0.00049 36 3S -0.00024 0.00011 0.00171 0.00149 0.01114 37 3PX 0.00005 0.00000 0.00046 0.00051 -0.00136 38 3PY 0.00004 0.00002 0.00041 -0.00147 -0.00041 39 3PZ 0.00006 -0.00005 -0.00138 -0.00027 -0.00071 40 4XX 0.00004 -0.00001 -0.00015 -0.00014 0.00560 41 4YY 0.00007 -0.00001 -0.00018 -0.00002 0.00553 42 4ZZ 0.00019 -0.00001 0.00001 -0.00011 0.00558 43 4XY 0.00004 0.00000 0.00002 0.00000 0.00005 44 4XZ 0.00008 0.00000 0.00000 -0.00001 0.00009 45 4YZ 0.00012 0.00000 -0.00002 0.00009 0.00005 46 6 H 1S -0.00002 0.00000 0.00004 -0.00014 -0.00008 47 2S -0.00003 0.00001 0.00063 -0.00039 -0.00193 48 3PX 0.00001 0.00000 0.00000 -0.00004 0.00012 49 3PY 0.00002 0.00000 0.00003 0.00008 0.00007 50 3PZ 0.00005 0.00000 -0.00002 0.00002 -0.00005 51 7 H 1S -0.00002 -0.00001 -0.00020 -0.00016 0.00008 52 2S -0.00005 -0.00001 -0.00043 -0.00049 -0.00112 53 3PX 0.00003 0.00000 -0.00001 -0.00001 -0.00012 54 3PY 0.00002 0.00000 -0.00003 0.00009 0.00002 55 3PZ 0.00004 0.00000 0.00008 0.00001 0.00004 56 8 H 1S -0.00002 0.00000 -0.00014 0.00003 -0.00006 57 2S -0.00001 -0.00004 -0.00035 0.00076 -0.00199 58 3PX 0.00001 0.00000 -0.00004 0.00001 0.00012 59 3PY 0.00003 0.00001 -0.00004 -0.00003 -0.00006 60 3PZ 0.00003 0.00000 0.00011 0.00001 0.00004 61 9 C 1S -0.00001 0.00000 -0.00008 0.99301 0.00011 62 2S -0.00004 -0.00001 -0.00014 0.04999 -0.00005 63 2PX -0.00010 0.00000 -0.00001 -0.00029 0.00013 64 2PY 0.00026 0.00000 -0.00006 0.00088 0.00004 65 2PZ 0.00001 0.00000 0.00005 -0.00003 0.00007 66 3S -0.00008 -0.00002 0.00035 -0.01613 0.00021 67 3PX 0.00003 0.00001 0.00029 0.00038 -0.00136 68 3PY -0.00001 -0.00001 -0.00009 -0.00154 -0.00039 69 3PZ -0.00004 -0.00001 -0.00042 0.00027 -0.00072 70 4XX 0.00004 0.00000 -0.00005 -0.00879 0.00008 71 4YY 0.00025 0.00000 -0.00004 -0.00894 -0.00007 72 4ZZ 0.00001 0.00000 0.00002 -0.00877 -0.00006 73 4XY -0.00010 0.00000 0.00003 0.00006 -0.00008 74 4XZ 0.00000 0.00000 -0.00003 0.00000 0.00000 75 4YZ 0.00000 -0.00001 -0.00007 0.00001 -0.00006 76 10 H 1S -0.00003 0.00000 -0.00001 -0.00001 -0.00015 77 2S -0.00004 0.00000 -0.00039 0.00250 -0.00070 78 3PX 0.00001 0.00000 -0.00002 -0.00008 0.00006 79 3PY -0.00005 0.00000 -0.00003 -0.00001 -0.00001 80 3PZ -0.00001 0.00000 0.00002 -0.00017 -0.00003 81 11 H 1S -0.00003 0.00000 -0.00001 -0.00001 0.00013 82 2S -0.00004 0.00000 -0.00039 0.00250 0.00072 83 3PX 0.00003 0.00000 0.00001 0.00017 -0.00001 84 3PY -0.00004 0.00000 -0.00002 0.00008 0.00002 85 3PZ 0.00000 0.00000 0.00004 -0.00001 0.00005 86 12 H 1S -0.00002 0.00000 0.00003 -0.00006 -0.00002 87 2S -0.00003 0.00001 0.00016 0.00227 -0.00006 88 3PX 0.00001 0.00000 -0.00002 -0.00009 0.00009 89 3PY -0.00006 0.00000 0.00002 -0.00002 0.00003 90 3PZ 0.00001 0.00000 0.00002 0.00017 0.00005 91 13 C 1S -0.00002 0.00004 0.99318 0.00003 0.00000 92 2S -0.00010 -0.00007 0.05044 -0.00012 -0.00006 93 2PX -0.00008 -0.00008 -0.00045 -0.00003 0.00017 94 2PY -0.00012 0.00024 0.00016 0.00013 0.00005 95 2PZ 0.00020 0.00000 0.00064 -0.00003 0.00009 96 3S 0.00040 -0.00145 -0.02388 -0.00166 0.00024 97 3PX -0.00011 0.00011 0.00200 0.00090 -0.00163 98 3PY 0.00017 -0.00030 -0.00316 -0.00326 -0.00050 99 3PZ 0.00008 -0.00002 -0.00145 0.00041 -0.00087 100 4XX 0.00002 0.00011 -0.00853 -0.00007 0.00005 101 4YY 0.00007 0.00050 -0.00867 -0.00002 0.00000 102 4ZZ 0.00017 0.00006 -0.00866 -0.00002 -0.00009 103 4XY 0.00004 -0.00017 0.00000 0.00003 0.00004 104 4XZ -0.00009 0.00000 0.00008 0.00000 -0.00006 105 4YZ -0.00012 -0.00002 0.00011 -0.00007 -0.00001 106 14 H 1S -0.00003 0.00004 0.00017 -0.00008 0.00018 107 2S -0.00003 0.00008 0.00255 -0.00040 0.00084 108 3PX 0.00003 0.00000 0.00015 0.00000 -0.00002 109 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4YZ 0.01084 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953269 0.387881 0.388588 0.389952 -0.044242 -0.003286 2 H 0.387881 0.469169 -0.021643 -0.020524 -0.002683 -0.000363 3 H 0.388588 -0.021643 0.497751 -0.022773 0.003663 0.000030 4 H 0.389952 -0.020524 -0.022773 0.490769 -0.003285 0.003274 5 C -0.044242 -0.002683 0.003663 -0.003285 4.953246 0.389953 6 H -0.003286 -0.000363 0.000030 0.003274 0.389953 0.490772 7 H 0.003663 0.000029 -0.000188 0.000030 0.388590 -0.022773 8 H -0.002683 0.002660 0.000029 -0.000363 0.387881 -0.020524 9 C -0.043516 0.003515 -0.002728 -0.002942 -0.043512 -0.002942 10 H -0.002932 0.000025 0.003107 -0.000404 0.003738 0.000032 11 H 0.003738 -0.000174 0.000011 0.000032 -0.002931 -0.000404 12 H -0.003012 -0.000007 -0.000379 0.002967 -0.003012 0.002967 13 C -0.042357 -0.006126 -0.001305 0.003877 -0.042356 0.003877 14 H 0.003579 0.000103 0.000016 -0.000144 -0.002918 -0.000047 15 H -0.002918 -0.000257 0.003120 -0.000047 0.003578 -0.000144 16 C -0.005727 0.009687 -0.001203 0.000176 -0.005727 0.000176 17 N -0.001584 0.002227 -0.000019 0.000025 -0.001584 0.000025 18 N 0.229820 -0.027984 -0.029744 -0.028144 0.229817 -0.028144 7 8 9 10 11 12 1 C 0.003663 -0.002683 -0.043516 -0.002932 0.003738 -0.003012 2 H 0.000029 0.002660 0.003515 0.000025 -0.000174 -0.000007 3 H -0.000188 0.000029 -0.002728 0.003107 0.000011 -0.000379 4 H 0.000030 -0.000363 -0.002942 -0.000404 0.000032 0.002967 5 C 0.388590 0.387881 -0.043512 0.003738 -0.002931 -0.003012 6 H -0.022773 -0.020524 -0.002942 0.000032 -0.000404 0.002967 7 H 0.497748 -0.021643 -0.002728 0.000011 0.003106 -0.000379 8 H -0.021643 0.469175 0.003516 -0.000174 0.000025 -0.000007 9 C -0.002728 0.003516 4.926298 0.389360 0.389359 0.391932 10 H 0.000011 -0.000174 0.389360 0.495957 -0.023094 -0.022245 11 H 0.003106 0.000025 0.389359 -0.023094 0.495949 -0.022245 12 H -0.000379 -0.000007 0.391932 -0.022245 -0.022245 0.488279 13 C -0.001304 -0.006127 -0.045874 -0.003097 -0.003097 0.003616 14 H 0.003119 -0.000257 -0.002245 -0.000470 0.003453 -0.000018 15 H 0.000016 0.000103 -0.002246 0.003454 -0.000470 -0.000018 16 C -0.001203 0.009688 0.004181 0.000126 0.000126 -0.000216 17 N -0.000019 0.002228 -0.000043 0.000001 0.000001 0.000000 18 N -0.029743 -0.027987 0.234962 -0.028729 -0.028727 -0.028047 13 14 15 16 17 18 1 C -0.042357 0.003579 -0.002918 -0.005727 -0.001584 0.229820 2 H -0.006126 0.000103 -0.000257 0.009687 0.002227 -0.027984 3 H -0.001305 0.000016 0.003120 -0.001203 -0.000019 -0.029744 4 H 0.003877 -0.000144 -0.000047 0.000176 0.000025 -0.028144 5 C -0.042356 -0.002918 0.003578 -0.005727 -0.001584 0.229817 6 H 0.003877 -0.000047 -0.000144 0.000176 0.000025 -0.028144 7 H -0.001304 0.003119 0.000016 -0.001203 -0.000019 -0.029743 8 H -0.006127 -0.000257 0.000103 0.009688 0.002228 -0.027987 9 C -0.045874 -0.002245 -0.002246 0.004181 -0.000043 0.234962 10 H -0.003097 -0.000470 0.003454 0.000126 0.000001 -0.028729 11 H -0.003097 0.003453 -0.000470 0.000126 0.000001 -0.028727 12 H 0.003616 -0.000018 -0.000018 -0.000216 0.000000 -0.028047 13 C 5.056396 0.386245 0.386245 0.258831 -0.080159 0.221238 14 H 0.386245 0.471656 -0.020931 -0.029259 -0.000374 -0.031021 15 H 0.386245 -0.020931 0.471658 -0.029259 -0.000374 -0.031021 16 C 0.258831 -0.029259 -0.029259 4.680702 0.792320 -0.037540 17 N -0.080159 -0.000374 -0.000374 0.792320 6.682900 -0.001096 18 N 0.221238 -0.031021 -0.031021 -0.037540 -0.001096 6.853248 Mulliken charges: 1 1 C -0.208233 2 H 0.204464 3 H 0.183668 4 H 0.187524 5 C -0.208218 6 H 0.187521 7 H 0.183669 8 H 0.204460 9 C -0.194346 10 H 0.185335 11 H 0.185342 12 H 0.189823 13 C -0.088522 14 H 0.219513 15 H 0.219512 16 C 0.354121 17 N -0.394474 18 N -0.411160 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367423 5 C 0.367432 9 C 0.366154 13 C 0.350504 16 C 0.354121 17 N -0.394474 18 N -0.411160 Electronic spatial extent (au): = 1773.4155 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.1918 Y= -2.2522 Z= 0.2452 Tot= 9.4669 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.0764 YY= -45.8788 ZZ= -34.4932 XY= 6.6174 XZ= -1.7191 YZ= 3.2286 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.4064 YY= -13.3960 ZZ= -2.0104 XY= 6.6174 XZ= -1.7191 YZ= 3.2286 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 186.3524 YYY= -129.1463 ZZZ= 35.8475 XYY= 103.7495 XXY= -46.7463 XXZ= 18.0907 XZZ= 75.4613 YZZ= -31.3512 YYZ= 26.2361 XYZ= -9.3191 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1043.4317 YYYY= -809.6472 ZZZZ= -272.8157 XXXY= 243.3513 XXXZ= -100.2440 YYYX= 301.9494 YYYZ= 158.4112 ZZZX= -82.5866 ZZZY= 109.9543 XXYY= -378.0288 XXZZ= -244.0869 YYZZ= -171.2835 XXYZ= 60.6169 YYXZ= -64.8808 ZZXY= 78.8259 N-N= 3.159057971762D+02 E-N=-1.330070566747D+03 KE= 3.033943345721D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.668347 21.960815 2 O -14.515149 21.963301 3 O -10.471394 15.887315 4 O -10.429868 15.884224 5 O -10.424562 15.884835 6 O -10.424552 15.882908 7 O -10.403071 15.874281 8 O -1.214695 1.767799 9 O -1.078757 2.253435 10 O -0.972395 1.571603 11 O -0.940046 1.425665 12 O -0.937387 1.421668 13 O -0.835334 1.536415 14 O -0.744014 1.384178 15 O -0.723675 1.201488 16 O -0.717815 1.174000 17 O -0.669172 1.321401 18 O -0.652239 1.056779 19 O -0.617215 1.177004 20 O -0.608550 1.205919 21 O -0.600365 1.270108 22 O -0.593332 1.182108 23 O -0.591765 1.246107 24 O -0.591127 1.178284 25 O -0.525541 2.046964 26 O -0.508919 1.479373 27 O -0.500473 1.459192 28 V -0.181823 1.690754 29 V -0.141172 1.515221 30 V -0.123808 1.241586 31 V -0.082983 1.576836 32 V -0.078082 1.435718 33 V -0.071076 1.592545 34 V -0.061154 1.451677 35 V -0.041490 1.283487 36 V -0.036918 1.206100 37 V -0.035579 1.382348 38 V -0.020976 0.989759 39 V -0.020229 1.150695 40 V -0.016721 1.457122 41 V 0.004116 1.340191 42 V 0.012918 1.885313 43 V 0.023805 1.118523 44 V 0.033564 1.132111 45 V 0.038969 1.695067 46 V 0.171892 1.422212 47 V 0.278943 1.736698 48 V 0.279580 1.763260 49 V 0.288437 1.831281 50 V 0.293892 1.791340 51 V 0.349916 2.150355 52 V 0.360610 2.219827 53 V 0.393670 2.048262 54 V 0.418945 1.876428 55 V 0.442652 1.889611 56 V 0.471401 2.234079 57 V 0.490416 2.239979 58 V 0.519991 1.883241 59 V 0.526423 2.607529 60 V 0.547533 2.502450 61 V 0.578545 2.330327 62 V 0.588178 2.403503 63 V 0.609395 2.541802 64 V 0.619222 2.195268 65 V 0.636509 2.376516 66 V 0.642055 2.202776 67 V 0.668958 2.491273 68 V 0.681945 2.117136 69 V 0.682479 2.232049 70 V 0.695447 2.260374 71 V 0.714821 2.540985 72 V 0.726549 2.381196 73 V 0.732814 2.464285 74 V 0.745160 2.345341 75 V 0.776219 2.508593 76 V 0.778260 2.644770 77 V 0.801482 2.417095 78 V 0.818585 3.491359 79 V 0.823866 2.292960 80 V 0.997682 2.417564 81 V 1.027475 2.361961 82 V 1.097949 2.726174 83 V 1.246539 2.456837 84 V 1.252830 2.640277 85 V 1.260956 2.517453 86 V 1.263145 2.563672 87 V 1.290620 2.562845 88 V 1.306914 2.577456 89 V 1.344902 2.648040 90 V 1.371042 2.654106 91 V 1.451702 2.820374 92 V 1.523595 2.940750 93 V 1.550294 3.162106 94 V 1.600057 3.231423 95 V 1.609360 3.164487 96 V 1.613797 3.154908 97 V 1.633676 2.951228 98 V 1.657557 3.336892 99 V 1.667021 3.288608 100 V 1.686957 3.372961 101 V 1.689589 3.090501 102 V 1.764041 3.075186 103 V 1.771873 3.178125 104 V 1.815523 2.887090 105 V 1.820055 3.056526 106 V 1.826511 2.875410 107 V 1.838248 3.141167 108 V 1.860187 3.205377 109 V 1.868050 3.299545 110 V 1.890764 3.234060 111 V 1.890910 3.400570 112 V 1.905176 3.356743 113 V 1.908772 3.390357 114 V 1.920299 3.184976 115 V 1.946581 3.321940 116 V 1.971670 3.582530 117 V 2.075322 3.269921 118 V 2.102690 3.508235 119 V 2.112420 3.502456 120 V 2.168311 3.522511 121 V 2.204126 3.374120 122 V 2.213505 3.366005 123 V 2.314501 3.574128 124 V 2.387688 3.698804 125 V 2.407955 3.723045 126 V 2.432907 3.733694 127 V 2.436521 3.608489 128 V 2.455366 3.595581 129 V 2.465565 3.665258 130 V 2.479031 3.830045 131 V 2.494348 3.929292 132 V 2.533538 3.915127 133 V 2.616148 4.493529 134 V 2.655562 3.792802 135 V 2.670431 3.904566 136 V 2.674515 3.899427 137 V 2.711570 4.080444 138 V 2.712347 4.107239 139 V 2.731737 4.215278 140 V 2.768340 4.285477 141 V 2.800235 4.289737 142 V 2.944047 5.217781 143 V 2.998142 5.257762 144 V 3.031273 4.967000 145 V 3.033512 4.946365 146 V 3.150061 5.538942 147 V 3.194214 5.054464 148 V 3.202227 5.058141 149 V 3.219735 5.088175 150 V 3.223455 5.112127 151 V 3.232701 5.216218 152 V 3.298954 5.172216 153 V 3.310955 5.146336 154 V 3.904789 10.327474 155 V 3.973216 10.477872 156 V 4.097303 10.384610 157 V 4.306942 10.109466 158 V 4.322876 10.125480 159 V 4.335517 10.131167 160 V 4.544544 10.579286 Total kinetic energy from orbitals= 3.033943345721D+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: NMe3CH2CN ENERGY 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 -10.30175 2 C 1 S Val( 2S) 1.11894 -0.48845 3 C 1 S Ryd( 3S) 0.00134 1.10039 4 C 1 S Ryd( 4S) 0.00001 4.12382 5 C 1 px Val( 2p) 0.76792 -0.27221 6 C 1 px Ryd( 3p) 0.00351 0.39311 7 C 1 py Val( 2p) 1.29758 -0.31249 8 C 1 py Ryd( 3p) 0.00302 0.51807 9 C 1 pz Val( 2p) 1.28999 -0.31254 10 C 1 pz Ryd( 3p) 0.00307 0.52120 11 C 1 dxy Ryd( 3d) 0.00038 2.00178 12 C 1 dxz Ryd( 3d) 0.00035 1.97780 13 C 1 dyz Ryd( 3d) 0.00073 2.19139 14 C 1 dx2y2 Ryd( 3d) 0.00134 2.13007 15 C 1 dz2 Ryd( 3d) 0.00091 2.16645 16 H 2 S Val( 1S) 0.71681 -0.09015 17 H 2 S Ryd( 2S) 0.00062 0.50402 18 H 2 px Ryd( 2p) 0.00013 2.19059 19 H 2 py Ryd( 2p) 0.00033 2.75183 20 H 2 pz Ryd( 2p) 0.00006 2.17026 21 H 3 S Val( 1S) 0.72951 -0.10256 22 H 3 S Ryd( 2S) 0.00050 0.46722 23 H 3 px Ryd( 2p) 0.00013 2.16634 24 H 3 py Ryd( 2p) 0.00012 2.30857 25 H 3 pz Ryd( 2p) 0.00025 2.60253 26 H 4 S Val( 1S) 0.72527 -0.09952 27 H 4 S Ryd( 2S) 0.00048 0.46685 28 H 4 px Ryd( 2p) 0.00012 2.15685 29 H 4 py Ryd( 2p) 0.00013 2.32254 30 H 4 pz Ryd( 2p) 0.00026 2.60038 31 C 5 S Cor( 1S) 1.99946 -10.30174 32 C 5 S Val( 2S) 1.11894 -0.48844 33 C 5 S Ryd( 3S) 0.00134 1.10037 34 C 5 S Ryd( 4S) 0.00001 4.12383 35 C 5 px Val( 2p) 1.23036 -0.30740 36 C 5 px Ryd( 3p) 0.00314 0.50231 37 C 5 py Val( 2p) 1.19007 -0.30402 38 C 5 py Ryd( 3p) 0.00310 0.49180 39 C 5 pz Val( 2p) 0.93505 -0.28581 40 C 5 pz Ryd( 3p) 0.00337 0.43825 41 C 5 dxy Ryd( 3d) 0.00049 2.00806 42 C 5 dxz Ryd( 3d) 0.00055 1.95259 43 C 5 dyz Ryd( 3d) 0.00094 2.08918 44 C 5 dx2y2 Ryd( 3d) 0.00087 2.28730 45 C 5 dz2 Ryd( 3d) 0.00086 2.13039 46 H 6 S Val( 1S) 0.72527 -0.09952 47 H 6 S Ryd( 2S) 0.00048 0.46685 48 H 6 px Ryd( 2p) 0.00008 2.22066 49 H 6 py Ryd( 2p) 0.00010 2.30340 50 H 6 pz Ryd( 2p) 0.00032 2.55570 51 H 7 S Val( 1S) 0.72951 -0.10255 52 H 7 S Ryd( 2S) 0.00050 0.46721 53 H 7 px Ryd( 2p) 0.00039 2.82228 54 H 7 py Ryd( 2p) 0.00006 2.14646 55 H 7 pz Ryd( 2p) 0.00006 2.10873 56 H 8 S Val( 1S) 0.71681 -0.09015 57 H 8 S Ryd( 2S) 0.00062 0.50403 58 H 8 px Ryd( 2p) 0.00008 2.23024 59 H 8 py Ryd( 2p) 0.00037 2.75430 60 H 8 pz Ryd( 2p) 0.00006 2.12813 61 C 9 S Cor( 1S) 1.99946 -10.30720 62 C 9 S Val( 2S) 1.11684 -0.49284 63 C 9 S Ryd( 3S) 0.00127 1.11984 64 C 9 S Ryd( 4S) 0.00001 4.12125 65 C 9 px Val( 2p) 1.22831 -0.31228 66 C 9 px Ryd( 3p) 0.00311 0.49821 67 C 9 py Val( 2p) 0.83359 -0.28188 68 C 9 py Ryd( 3p) 0.00337 0.40760 69 C 9 pz Val( 2p) 1.29242 -0.31809 70 C 9 pz Ryd( 3p) 0.00319 0.51975 71 C 9 dxy Ryd( 3d) 0.00061 1.94292 72 C 9 dxz Ryd( 3d) 0.00044 2.01540 73 C 9 dyz Ryd( 3d) 0.00064 2.15358 74 C 9 dx2y2 Ryd( 3d) 0.00112 2.18801 75 C 9 dz2 Ryd( 3d) 0.00091 2.16092 76 H 10 S Val( 1S) 0.72824 -0.10601 77 H 10 S Ryd( 2S) 0.00051 0.46550 78 H 10 px Ryd( 2p) 0.00008 2.21835 79 H 10 py Ryd( 2p) 0.00017 2.24097 80 H 10 pz Ryd( 2p) 0.00026 2.60498 81 H 11 S Val( 1S) 0.72824 -0.10601 82 H 11 S Ryd( 2S) 0.00051 0.46549 83 H 11 px Ryd( 2p) 0.00039 2.81894 84 H 11 py Ryd( 2p) 0.00005 2.08592 85 H 11 pz Ryd( 2p) 0.00006 2.15943 86 H 12 S Val( 1S) 0.72219 -0.10115 87 H 12 S Ryd( 2S) 0.00046 0.46225 88 H 12 px Ryd( 2p) 0.00008 2.21858 89 H 12 py Ryd( 2p) 0.00017 2.26377 90 H 12 pz Ryd( 2p) 0.00025 2.59623 91 C 13 S Cor( 1S) 1.99915 -10.34206 92 C 13 S Val( 2S) 1.05527 -0.47724 93 C 13 S Ryd( 3S) 0.00201 1.23118 94 C 13 S Ryd( 4S) 0.00004 4.18104 95 C 13 px Val( 2p) 1.24047 -0.34098 96 C 13 px Ryd( 3p) 0.00350 0.61644 97 C 13 py Val( 2p) 1.05763 -0.32201 98 C 13 py Ryd( 3p) 0.00333 0.49566 99 C 13 pz Val( 2p) 0.98918 -0.31903 100 C 13 pz Ryd( 3p) 0.00264 0.50891 101 C 13 dxy Ryd( 3d) 0.00062 1.93229 102 C 13 dxz Ryd( 3d) 0.00067 1.91337 103 C 13 dyz Ryd( 3d) 0.00106 2.05873 104 C 13 dx2y2 Ryd( 3d) 0.00103 2.25137 105 C 13 dz2 Ryd( 3d) 0.00100 2.09197 106 H 14 S Val( 1S) 0.68974 -0.10785 107 H 14 S Ryd( 2S) 0.00091 0.44777 108 H 14 px Ryd( 2p) 0.00040 2.79478 109 H 14 py Ryd( 2p) 0.00007 2.18509 110 H 14 pz Ryd( 2p) 0.00005 2.15081 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) 0.00008 2.25430 114 H 15 py Ryd( 2p) 0.00013 2.32112 115 H 15 pz Ryd( 2p) 0.00031 2.55524 116 C 16 S Cor( 1S) 1.99940 -10.27352 117 C 16 S Val( 2S) 0.83805 -0.32313 118 C 16 S Ryd( 3S) 0.00738 0.93425 119 C 16 S Ryd( 4S) 0.00029 3.48951 120 C 16 px Val( 2p) 0.96014 -0.26077 121 C 16 px Ryd( 3p) 0.00387 0.49291 122 C 16 py Val( 2p) 0.98857 -0.13746 123 C 16 py Ryd( 3p) 0.01723 0.57519 124 C 16 pz Val( 2p) 0.97196 -0.27777 125 C 16 pz Ryd( 3p) 0.00236 0.50112 126 C 16 dxy Ryd( 3d) 0.00059 2.38918 127 C 16 dxz Ryd( 3d) 0.00007 1.66588 128 C 16 dyz Ryd( 3d) 0.00058 2.15668 129 C 16 dx2y2 Ryd( 3d) 0.00065 2.50738 130 C 16 dz2 Ryd( 3d) 0.00017 1.95204 131 N 17 S Cor( 1S) 1.99966 -14.24950 132 N 17 S Val( 2S) 1.59681 -0.75082 133 N 17 S Ryd( 3S) 0.00415 1.73396 134 N 17 S Ryd( 4S) 0.00000 3.91900 135 N 17 px Val( 2p) 1.09379 -0.30823 136 N 17 px Ryd( 3p) 0.00054 0.65047 137 N 17 py Val( 2p) 1.46050 -0.33636 138 N 17 py Ryd( 3p) 0.00188 0.64318 139 N 17 pz Val( 2p) 1.01475 -0.30315 140 N 17 pz Ryd( 3p) 0.00029 0.65012 141 N 17 dxy Ryd( 3d) 0.00421 1.89928 142 N 17 dxz Ryd( 3d) 0.00042 1.59366 143 N 17 dyz Ryd( 3d) 0.00373 1.70253 144 N 17 dx2y2 Ryd( 3d) 0.00414 2.01383 145 N 17 dz2 Ryd( 3d) 0.00138 1.78201 146 N 18 S Cor( 1S) 1.99950 -14.50012 147 N 18 S Val( 2S) 1.25952 -0.83729 148 N 18 S Ryd( 3S) 0.00071 1.53825 149 N 18 S Ryd( 4S) 0.00001 3.83141 150 N 18 px Val( 2p) 1.35160 -0.51526 151 N 18 px Ryd( 3p) 0.00042 0.81936 152 N 18 py Val( 2p) 1.34168 -0.51560 153 N 18 py Ryd( 3p) 0.00042 0.79377 154 N 18 pz Val( 2p) 1.33034 -0.51360 155 N 18 pz Ryd( 3p) 0.00032 0.77896 156 N 18 dxy Ryd( 3d) 0.00085 1.84414 157 N 18 dxz Ryd( 3d) 0.00083 1.83717 158 N 18 dyz Ryd( 3d) 0.00095 1.97101 159 N 18 dx2y2 Ryd( 3d) 0.00099 2.08268 160 N 18 dz2 Ryd( 3d) 0.00092 2.01334 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48856 1.99946 4.47443 0.01468 6.48856 H 2 0.28206 0.00000 0.71681 0.00113 0.71794 H 3 0.26948 0.00000 0.72951 0.00101 0.73052 H 4 0.27376 0.00000 0.72527 0.00098 0.72624 C 5 -0.48855 1.99946 4.47442 0.01468 6.48855 H 6 0.27376 0.00000 0.72527 0.00098 0.72624 H 7 0.26948 0.00000 0.72951 0.00101 0.73052 H 8 0.28206 0.00000 0.71681 0.00113 0.71794 C 9 -0.48531 1.99946 4.47116 0.01468 6.48531 H 10 0.27074 0.00000 0.72824 0.00101 0.72926 H 11 0.27075 0.00000 0.72824 0.00101 0.72925 H 12 0.27685 0.00000 0.72219 0.00096 0.72315 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 C 16 0.20869 1.99940 3.75873 0.03319 5.79131 N 17 -0.18625 1.99966 5.16585 0.02074 7.18625 N 18 -0.28904 1.99950 5.28313 0.00641 7.28904 ======================================================================= * Total * 1.00000 13.99608 39.87159 0.13234 54.00000 Natural Population -------------------------------------------------------- Core 13.99608 ( 99.9720% of 14) Valence 39.87159 ( 99.6790% of 40) Natural Minimal Basis 53.86766 ( 99.7549% of 54) Natural Rydberg Basis 0.13234 ( 0.2451% of 54) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 2 1S( 0.72) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.72) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.72) C 13 [core]2S( 1.06)2p( 3.29)3p( 0.01) H 14 1S( 0.69) H 15 1S( 0.69) C 16 [core]2S( 0.84)2p( 2.92)3S( 0.01)3p( 0.02) N 17 [core]2S( 1.60)2p( 3.57)3d( 0.01) N 18 [core]2S( 1.26)2p( 4.02) 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 39.69130 ( 99.228% of 40) ================== ============================ Total Lewis 53.68735 ( 99.421% of 54) ----------------------------------------------------- Valence non-Lewis 0.23954 ( 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. (1.98996) BD ( 1) C 1 - H 2 ( 64.14%) 0.8009* C 1 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 -0.2717 -0.0226 0.8098 -0.0161 0.0116 0.0010 -0.0082 -0.0001 0.0004 -0.0179 -0.0109 ( 35.86%) 0.5988* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0114 -0.0204 -0.0003 2. (1.99102) BD ( 1) C 1 - H 3 ( 63.48%) 0.7968* C 1 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 -0.2585 -0.0240 -0.4060 0.0061 -0.7095 0.0123 0.0040 0.0066 0.0163 -0.0043 0.0136 ( 36.52%) 0.6043* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0116 0.0101 0.0174 3. (1.98975) BD ( 1) C 1 - H 4 ( 63.66%) 0.7979* C 1 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 -0.2444 -0.0224 -0.4223 0.0077 0.7039 -0.0119 0.0036 -0.0059 -0.0167 -0.0048 0.0130 ( 36.34%) 0.6028* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0110 0.0105 -0.0175 4. (1.98447) BD ( 1) C 1 - N 18 ( 33.12%) 0.5755* C 1 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 -0.8912 -0.0394 -0.0132 0.0004 0.0092 -0.0016 -0.0011 0.0008 0.0002 -0.0356 0.0205 ( 66.88%) 0.8178* N 18 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 0.8638 -0.0002 0.0070 0.0005 -0.0007 -0.0016 -0.0002 -0.0006 0.0002 -0.0151 0.0087 5. (1.98975) BD ( 1) C 5 - H 6 ( 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 -0.2942 0.0136 -0.4399 0.0204 0.6734 0.0101 0.0087 -0.0111 -0.0166 -0.0036 0.0058 ( 36.34%) 0.6028* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0057 0.0086 -0.0207 6. (1.99102) BD ( 1) C 5 - H 7 ( 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 0.8568 -0.0049 -0.0116 0.0128 -0.0265 0.0240 -0.0027 -0.0050 -0.0001 0.0194 -0.0110 ( 36.52%) 0.6043* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0228 -0.0021 -0.0037 7. (1.98996) BD ( 1) C 5 - H 8 ( 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 -0.3007 0.0144 0.7995 -0.0030 -0.0061 0.0236 -0.0142 0.0013 -0.0038 -0.0130 -0.0110 ( 35.86%) 0.5989* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0061 -0.0223 -0.0036 8. (1.98448) BD ( 1) C 5 - N 18 ( 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 -0.2958 -0.0142 -0.4064 -0.0194 -0.7361 -0.0312 0.0109 0.0194 0.0267 -0.0036 0.0216 ( 66.88%) 0.8178* N 18 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 0.5035 -0.0013 -0.0001 0.2907 -0.0011 0.4011 -0.0010 0.7076 0.0008 0.0052 0.0086 0.0114 -0.0016 0.0084 9. (1.99104) BD ( 1) C 9 - H 10 ( 63.55%) 0.7972* C 9 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 -0.2982 0.0137 -0.3728 -0.0205 -0.7114 0.0127 0.0057 0.0131 0.0117 0.0009 0.0137 ( 36.45%) 0.6037* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0060 0.0141 0.0174 10. (1.99104) BD ( 1) C 9 - H 11 ( 63.55%) 0.7972* C 9 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 0.8560 -0.0053 0.0352 -0.0272 -0.0046 0.0011 0.0057 -0.0002 -0.0001 0.0193 -0.0111 ( 36.45%) 0.6037* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0229 0.0039 -0.0003 11. (1.98974) BD ( 1) C 9 - H 12 ( 63.81%) 0.7988* C 9 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 0.0023 -0.0004 -0.2898 0.0145 -0.3963 -0.0175 0.7019 -0.0137 0.0059 -0.0125 -0.0124 0.0004 0.0129 ( 36.19%) 0.6015* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0057 0.0142 -0.0174 12. (1.98350) BD ( 1) C 9 - N 18 ( 33.36%) 0.5776* C 9 s( 20.57%)p 3.85( 79.27%)d 0.01( 0.17%) -0.0003 -0.4529 0.0236 -0.0025 0.3049 0.0147 -0.8355 -0.0351 -0.0156 -0.0037 0.0227 0.0007 -0.0010 0.0270 0.0202 ( 66.64%) 0.8163* N 18 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 -0.5021 -0.0001 0.0000 -0.2992 0.0023 0.8109 -0.0001 0.0204 -0.0037 0.0104 0.0010 -0.0012 0.0116 0.0087 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 0.8579 -0.0094 -0.0295 0.0031 0.0293 -0.0251 0.0009 0.0034 0.0003 0.0176 -0.0117 ( 34.60%) 0.5882* H 14 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 -0.0235 0.0001 0.0023 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 -0.2961 0.0221 -0.4374 0.0143 -0.6773 -0.0057 0.0063 0.0128 0.0136 -0.0016 0.0082 ( 34.60%) 0.5882* H 15 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 0.0059 0.0105 0.0203 15. (1.98886) BD ( 1) C 13 - C 16 ( 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 -0.2817 0.0066 0.8060 0.0060 -0.0053 -0.0142 -0.0150 -0.0002 0.0021 -0.0168 -0.0133 ( 48.65%) 0.6975* C 16 s( 52.03%)p 0.92( 47.93%)d 0.00( 0.04%) 0.0000 0.7202 0.0407 0.0020 0.2153 0.0045 -0.6572 0.0087 0.0278 -0.0124 -0.0090 0.0005 -0.0038 -0.0146 -0.0093 16. (1.97747) BD ( 1) C 13 - N 18 ( 35.48%) 0.5956* C 13 s( 20.81%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 0.4558 -0.0205 0.0000 -0.3089 -0.0083 -0.3960 -0.0173 0.7330 0.0236 0.0092 -0.0204 -0.0223 -0.0017 0.0203 ( 64.52%) 0.8033* N 18 s( 24.08%)p 3.15( 75.88%)d 0.00( 0.04%) 0.0000 0.4907 -0.0010 0.0003 0.2819 0.0023 0.4255 -0.0031 -0.7059 -0.0020 0.0053 -0.0088 -0.0133 -0.0022 0.0095 17. (1.99595) BD ( 1) C 16 - N 17 ( 42.68%) 0.6533* C 16 s( 47.95%)p 1.09( 52.03%)d 0.00( 0.02%) -0.0002 0.6910 -0.0450 -0.0044 -0.2410 -0.0192 0.6767 0.0618 0.0029 -0.0044 -0.0088 -0.0006 0.0001 -0.0106 -0.0076 ( 57.32%) 0.7571* N 17 s( 45.15%)p 1.21( 54.49%)d 0.01( 0.36%) 0.0000 0.6707 -0.0407 0.0003 0.2295 0.0030 -0.7009 -0.0076 0.0298 -0.0005 -0.0310 0.0009 -0.0036 -0.0418 -0.0298 18. (1.98640) BD ( 2) C 16 - N 17 ( 47.13%) 0.6865* C 16 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.8162 -0.0130 0.2885 -0.0046 0.4998 -0.0080 0.0150 -0.0027 0.0114 -0.0135 0.0019 ( 52.87%) 0.7271* N 17 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.8148 0.0117 0.2880 0.0041 0.4989 0.0072 -0.0437 0.0121 -0.0295 0.0336 0.0023 19. (1.96827) BD ( 3) C 16 - N 17 ( 49.36%) 0.7026* C 16 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) 0.0001 -0.0255 0.0157 0.0026 -0.4778 0.0114 -0.1467 0.0015 0.8651 -0.0195 -0.0079 -0.0069 0.0161 0.0062 0.0007 ( 50.64%) 0.7116* N 17 s( 0.03%)p99.99( 99.57%)d15.40( 0.40%) 0.0000 -0.0160 0.0026 -0.0004 -0.4807 -0.0078 -0.1362 -0.0009 0.8636 0.0133 0.0265 0.0160 -0.0526 -0.0176 0.0033 20. (1.99945) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 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. (1.99946) CR ( 1) C 9 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 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 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99940) CR ( 1) C 16 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99965) CR ( 1) N 17 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 26. (1.99950) CR ( 1) N 18 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.96784) LP ( 1) N 17 s( 54.91%)p 0.82( 45.03%)d 0.00( 0.07%) -0.0007 0.7407 0.0204 -0.0002 -0.2190 0.0099 0.6336 -0.0255 -0.0082 -0.0015 0.0133 -0.0008 0.0010 0.0177 0.0130 28. (0.00309) RY*( 1) C 1 s( 0.07%)p99.99( 91.06%)d99.99( 8.87%) 0.0000 -0.0007 0.0267 -0.0017 0.0011 -0.0283 0.0112 0.4959 0.0173 0.8145 0.1589 0.2387 0.0682 0.0233 0.0358 29. (0.00283) RY*( 2) C 1 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 -0.0015 0.0071 -0.0035 -0.0007 0.0186 -0.0197 -0.8128 0.0116 0.4988 -0.2441 0.1494 0.0497 -0.0281 -0.0670 30. (0.00149) RY*( 3) C 1 s( 59.57%)p 0.65( 38.84%)d 0.03( 1.60%) 0.0000 -0.0069 0.7717 0.0035 0.0464 -0.6204 -0.0001 -0.0306 -0.0002 -0.0208 0.0152 -0.0312 -0.0204 0.1041 -0.0592 31. (0.00029) RY*( 4) C 1 s( 37.65%)p 1.56( 58.68%)d 0.10( 3.68%) 0.0000 0.0167 0.5870 0.1777 -0.0354 0.7650 -0.0011 0.0162 0.0001 -0.0006 0.0129 -0.0215 0.0173 0.1673 -0.0885 32. (0.00002) RY*( 5) C 1 s( 1.52%)p 5.54( 8.40%)d59.44( 90.09%) 33. (0.00002) RY*( 6) C 1 s( 0.14%)p58.70( 8.04%)d99.99( 91.82%) 34. (0.00001) RY*( 7) C 1 s( 0.09%)p 8.62( 0.76%)d99.99( 99.15%) 35. (0.00002) RY*( 8) C 1 s( 6.41%)p 0.07( 0.45%)d14.52( 93.14%) 36. (0.00001) RY*( 9) C 1 s( 0.98%)p 0.75( 0.74%)d99.96( 98.28%) 37. (0.00000) RY*(10) C 1 s( 93.55%)p 0.03( 2.37%)d 0.04( 4.08%) 38. (0.00062) RY*( 1) H 2 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 -0.0335 -0.0052 0.0239 39. (0.00006) RY*( 2) H 2 s( 0.09%)p99.99( 99.91%) 40. (0.00005) RY*( 3) H 2 s( 0.05%)p99.99( 99.95%) 41. (0.00001) RY*( 4) H 2 s( 0.09%)p99.99( 99.91%) 42. (0.00050) RY*( 1) H 3 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0272 -0.0138 -0.0292 43. (0.00005) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 44. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 45. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 46. (0.00048) RY*( 1) H 4 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 -0.0267 -0.0183 0.0302 47. (0.00005) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 48. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 4 s( 0.25%)p99.99( 99.75%) 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 -0.0198 -0.8894 0.0038 0.1913 0.0045 0.2873 0.0964 0.1736 -0.0468 0.1848 -0.1137 51. (0.00283) RY*( 2) C 5 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 -0.0015 0.0070 -0.0035 0.0001 -0.0301 -0.0194 -0.8301 0.0121 0.4688 0.0156 0.0008 0.1569 -0.1218 -0.2235 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 -0.0152 0.2382 -0.0219 0.2730 -0.0380 0.5050 0.0283 0.0478 0.0615 -0.0197 0.0934 53. (0.00029) RY*( 4) C 5 s( 37.65%)p 1.56( 58.67%)d 0.10( 3.68%) 0.0000 0.0167 0.5871 0.1777 0.0122 -0.2621 0.0157 -0.3469 0.0292 -0.6296 0.0354 0.0808 0.1284 0.0005 0.1118 54. (0.00003) RY*( 5) C 5 s( 3.02%)p 1.10( 3.33%)d30.98( 93.65%) 55. (0.00001) RY*( 6) C 5 s( 0.00%)p 1.00( 1.42%)d69.41( 98.58%) 56. (0.00001) RY*( 7) C 5 s( 0.78%)p 4.15( 3.23%)d99.99( 95.99%) 57. (0.00001) RY*( 8) C 5 s( 1.65%)p 2.58( 4.25%)d57.00( 94.09%) 58. (0.00002) RY*( 9) C 5 s( 3.43%)p 1.80( 6.16%)d26.37( 90.41%) 59. (0.00000) RY*(10) C 5 s( 93.80%)p 0.03( 2.35%)d 0.04( 3.84%) 60. (0.00048) RY*( 1) H 6 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 -0.0071 -0.0115 0.0422 61. (0.00005) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 62. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 63. (0.00000) RY*( 4) H 6 s( 0.25%)p99.99( 99.75%) 64. (0.00050) RY*( 1) H 7 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 0.0394 0.0098 0.0116 65. (0.00005) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 66. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 67. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 68. (0.00062) RY*( 1) H 8 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 -0.0059 0.0045 0.0408 69. (0.00005) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 70. (0.00006) RY*( 3) H 8 s( 0.14%)p99.99( 99.86%) 71. (0.00001) RY*( 4) H 8 s( 0.09%)p99.99( 99.91%) 72. (0.00310) RY*( 1) C 9 s( 0.00%)p 1.00( 91.11%)d 0.10( 8.89%) 0.0000 0.0025 0.0059 -0.0008 0.0101 0.4406 0.0064 0.1877 -0.0201 -0.8253 0.0952 0.0181 -0.2573 -0.1113 0.0305 73. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.35%)d 0.11( 9.65%) 0.0000 0.0000 0.0000 0.0000 0.0169 0.7753 0.0060 0.2740 0.0104 0.4763 0.1734 -0.0047 0.1556 -0.1928 0.0710 74. (0.00137) RY*( 3) C 9 s( 61.05%)p 0.61( 37.07%)d 0.03( 1.88%) 0.0000 -0.0070 0.7813 0.0068 -0.0158 0.2067 0.0411 -0.5709 0.0021 -0.0081 -0.0722 -0.0064 -0.0112 -0.0971 -0.0633 75. (0.00027) RY*( 4) C 9 s( 36.53%)p 1.66( 60.48%)d 0.08( 2.99%) 0.0000 0.0170 0.5738 0.1891 0.0123 -0.2763 -0.0328 0.7254 -0.0012 0.0324 -0.0832 0.0051 -0.0224 -0.1239 -0.0841 76. (0.00002) RY*( 5) C 9 s( 1.99%)p 2.10( 4.18%)d47.08( 93.83%) 77. (0.00001) RY*( 6) C 9 s( 0.14%)p 0.58( 0.08%)d99.99( 99.77%) 78. (0.00001) RY*( 7) C 9 s( 0.15%)p62.18( 9.07%)d99.99( 90.78%) 79. (0.00001) RY*( 8) C 9 s( 3.10%)p 1.60( 4.96%)d29.68( 91.94%) 80. (0.00001) RY*( 9) C 9 s( 1.20%)p 0.60( 0.72%)d81.78( 98.08%) 81. (0.00000) RY*(10) C 9 s( 95.81%)p 0.02( 2.33%)d 0.02( 1.86%) 82. (0.00051) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 -0.0158 -0.0371 -0.0210 83. (0.00005) RY*( 2) H 10 s( 0.01%)p 1.00( 99.99%) 84. (0.00005) RY*( 3) H 10 s( 0.02%)p99.99( 99.98%) 85. (0.00000) RY*( 4) H 10 s( 0.24%)p99.99( 99.76%) 86. (0.00051) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 0.0399 -0.0174 0.0131 87. (0.00005) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 88. (0.00006) RY*( 3) H 11 s( 0.02%)p99.99( 99.98%) 89. (0.00000) RY*( 4) H 11 s( 0.24%)p99.99( 99.76%) 90. (0.00046) RY*( 1) H 12 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0108 -0.0258 0.0325 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 0.0265 0.7786 0.0094 0.2753 0.0162 0.4768 -0.0374 0.1276 0.0784 -0.1328 0.2196 95. (0.00324) RY*( 2) C 13 s( 0.73%)p99.99( 88.44%)d14.90( 10.83%) 0.0000 -0.0011 0.0801 0.0293 -0.0104 -0.2997 -0.0008 0.8908 0.0174 -0.0248 0.0052 -0.0947 0.2043 0.2124 0.1114 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 -0.0157 0.1789 -0.0038 -0.0572 0.0279 -0.2591 -0.0798 -0.0515 0.0962 0.0003 -0.0178 97. (0.00064) RY*( 4) C 13 s( 1.70%)p30.63( 51.97%)d27.30( 46.33%) 0.0000 0.0128 0.1263 -0.0294 0.0011 -0.2840 0.0051 -0.2555 -0.0048 0.6113 -0.2338 0.0166 0.5878 0.2146 -0.1295 98. (0.00038) RY*( 5) C 13 s( 3.01%)p 4.69( 14.10%)d27.56( 82.89%) 0.0000 0.0054 0.1733 -0.0032 0.0141 -0.2079 0.0169 -0.0221 -0.0169 0.3106 0.7390 -0.2791 0.0148 -0.4397 0.1061 99. (0.00038) RY*( 6) C 13 s( 5.26%)p 4.68( 24.60%)d13.33( 70.14%) 0.0000 0.0072 0.2292 -0.0042 0.0051 -0.2396 0.0176 -0.0167 -0.0306 0.4324 -0.1878 0.0053 -0.7196 0.2412 0.3002 100. (0.00004) RY*( 7) C 13 s( 0.67%)p15.43( 10.30%)d99.99( 89.04%) 101. (0.00003) RY*( 8) C 13 s( 97.34%)p 0.00( 0.17%)d 0.03( 2.49%) 102. (0.00001) RY*( 9) C 13 s( 2.68%)p 0.88( 2.37%)d35.39( 94.95%) 103. (0.00001) RY*(10) C 13 s( 0.79%)p 8.91( 7.02%)d99.99( 92.20%) 104. (0.00094) RY*( 1) H 14 s( 97.97%)p 0.02( 2.03%) -0.0020 0.9898 0.0356 0.1378 0.0024 105. (0.00005) RY*( 2) H 14 s( 1.77%)p55.50( 98.23%) 106. (0.00005) RY*( 3) H 14 s( 0.02%)p99.99( 99.98%) 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 -0.0788 0.0974 -0.0676 109. (0.00005) RY*( 2) H 15 s( 0.43%)p99.99( 99.57%) 110. (0.00005) RY*( 3) H 15 s( 1.36%)p72.58( 98.64%) 111. (0.00001) RY*( 4) H 15 s( 0.29%)p99.99( 99.71%) 112. (0.01850) RY*( 1) C 16 s( 17.98%)p 4.53( 81.39%)d 0.03( 0.63%) 0.0000 0.0440 0.4154 -0.0725 -0.0172 0.2908 0.0605 -0.8515 -0.0069 0.0167 -0.0371 0.0032 -0.0119 -0.0572 -0.0385 113. (0.00266) RY*( 2) C 16 s( 0.00%)p 1.00( 85.44%)d 0.17( 14.56%) 0.0000 0.0000 0.0000 0.0000 0.0193 0.7545 0.0068 0.2667 0.0118 0.4620 -0.2465 0.0470 -0.1849 0.2185 -0.0260 114. (0.00211) RY*( 3) C 16 s( 15.15%)p 5.24( 79.45%)d 0.36( 5.40%) 0.0000 -0.0184 0.3818 0.0735 0.0075 0.3628 0.0253 0.2899 -0.0269 -0.7599 -0.1039 -0.0339 0.1952 0.0508 -0.0370 115. (0.00086) RY*( 4) C 16 s( 67.53%)p 0.32( 21.74%)d 0.16( 10.73%) 0.0000 -0.0087 0.7568 0.3202 -0.0111 -0.2645 0.0304 0.2563 0.0006 0.2841 0.1605 0.0453 -0.2693 -0.0485 0.0678 116. (0.00009) RY*( 5) C 16 s( 66.83%)p 0.06( 4.04%)d 0.44( 29.13%) 117. (0.00002) RY*( 6) C 16 s( 17.97%)p 0.24( 4.35%)d 4.32( 77.68%) 118. (0.00002) RY*( 7) C 16 s( 7.22%)p 1.84( 13.24%)d11.02( 79.54%) 119. (0.00002) RY*( 8) C 16 s( 3.69%)p 0.13( 0.47%)d25.98( 95.84%) 120. (0.00001) RY*( 9) C 16 s( 2.94%)p 3.31( 9.75%)d29.65( 87.31%) 121. (0.00000) RY*(10) C 16 s( 0.62%)p 0.58( 0.36%)d99.99( 99.02%) 122. (0.00222) RY*( 1) N 17 s( 72.04%)p 0.38( 27.08%)d 0.01( 0.89%) 0.0000 0.0254 0.8482 0.0180 0.0126 -0.2306 -0.0341 0.4501 -0.0009 0.1168 0.0270 -0.0133 0.0373 0.0698 0.0412 123. (0.00016) RY*( 2) N 17 s( 21.23%)p 2.90( 61.55%)d 0.81( 17.22%) 0.0000 -0.0221 0.4450 -0.1177 0.0007 0.1378 -0.0033 -0.7446 0.0008 0.2049 -0.2433 -0.0177 0.0365 -0.2641 -0.2039 124. (0.00001) RY*( 3) N 17 s( 1.80%)p52.61( 94.90%)d 1.83( 3.30%) 125. (0.00002) RY*( 4) N 17 s( 5.34%)p14.73( 78.67%)d 2.99( 15.99%) 126. (0.00000) RY*( 5) N 17 s( 95.81%)p 0.04( 4.11%)d 0.00( 0.08%) 127. (0.00000) RY*( 6) N 17 s( 1.43%)p 4.36( 6.23%)d64.66( 92.34%) 128. (0.00000) RY*( 7) N 17 s( 0.04%)p41.42( 1.63%)d99.99( 98.33%) 129. (0.00000) RY*( 8) N 17 s( 0.08%)p73.16( 5.96%)d99.99( 93.95%) 130. (0.00001) RY*( 9) N 17 s( 1.33%)p10.92( 14.51%)d63.34( 84.16%) 131. (0.00000) RY*(10) N 17 s( 0.81%)p 8.20( 6.68%)d99.99( 92.51%) 132. (0.00075) RY*( 1) N 18 s( 71.94%)p 0.10( 6.90%)d 0.29( 21.16%) 0.0000 0.0011 0.8482 -0.0029 0.0003 0.1023 0.0038 -0.2418 -0.0025 -0.0071 -0.2292 -0.2093 0.3346 0.0529 -0.0228 133. (0.00075) RY*( 2) N 18 s( 0.03%)p99.99( 23.85%)d99.99( 76.12%) 0.0000 0.0000 0.0177 -0.0001 -0.0057 -0.3967 -0.0019 -0.1459 -0.0036 -0.2443 -0.5176 0.4217 -0.0878 0.0034 0.5547 134. (0.00068) RY*( 3) N 18 s( 14.54%)p 0.02( 0.23%)d 5.86( 85.23%) 0.0000 0.0008 0.3806 0.0225 0.0042 -0.0209 -0.0016 0.0409 -0.0059 0.0108 0.3805 0.7644 -0.2162 0.0501 -0.2721 135. (0.00065) RY*( 4) N 18 s( 0.00%)p 1.00( 10.04%)d 8.96( 89.96%) 0.0000 0.0000 0.0002 0.0000 -0.0133 -0.2584 -0.0047 -0.0913 -0.0081 -0.1581 0.5021 0.0148 0.4740 -0.5970 0.2573 136. (0.00061) RY*( 5) N 18 s( 5.15%)p 7.59( 39.10%)d10.83( 55.75%) 0.0000 0.0008 0.2240 -0.0362 -0.0079 -0.3060 0.0131 0.5033 0.0054 0.2093 -0.2803 -0.1317 -0.3050 -0.5705 -0.2076 137. (0.00057) RY*( 6) N 18 s( 6.32%)p 0.42( 2.65%)d14.40( 91.03%) 0.0000 0.0000 0.2505 0.0209 -0.0053 0.0779 -0.0132 -0.1315 0.0163 -0.0515 0.3758 -0.3186 -0.6621 -0.0111 0.4787 138. (0.00040) RY*( 7) N 18 s( 1.66%)p32.26( 53.56%)d26.97( 44.78%) 0.0000 0.0003 0.1155 -0.0570 0.0061 -0.4013 -0.0072 0.4813 -0.0058 0.3778 0.2224 -0.0693 0.2354 0.5002 0.2967 139. (0.00022) RY*( 8) N 18 s( 0.00%)p 1.00( 66.15%)d 0.51( 33.85%) 0.0000 0.0000 0.0001 0.0000 -0.0075 0.6641 -0.0027 0.2347 -0.0046 0.4065 -0.1126 0.2614 0.1275 -0.2309 0.4335 140. (0.00021) RY*( 9) N 18 s( 0.92%)p99.99( 97.21%)d 2.02( 1.86%) 0.0000 0.0031 0.0956 0.0096 0.0011 0.2483 -0.0037 0.5926 0.0003 -0.7478 0.0166 -0.0367 0.0718 0.0938 0.0553 141. (0.00001) RY*(10) N 18 s( 99.44%)p 0.00( 0.45%)d 0.00( 0.11%) 142. (0.00556) BD*( 1) C 1 - H 2 ( 35.86%) 0.5988* C 1 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 0.2717 0.0226 -0.8098 0.0161 -0.0116 -0.0010 0.0082 0.0001 -0.0004 0.0179 0.0109 ( 64.14%) -0.8009* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0114 0.0204 0.0003 143. (0.00443) BD*( 1) C 1 - H 3 ( 36.52%) 0.6043* C 1 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 0.2585 0.0240 0.4060 -0.0061 0.7095 -0.0123 -0.0040 -0.0066 -0.0163 0.0043 -0.0136 ( 63.48%) -0.7968* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0116 -0.0101 -0.0174 144. (0.00412) BD*( 1) C 1 - H 4 ( 36.34%) 0.6028* C 1 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 0.2444 0.0224 0.4223 -0.0077 -0.7039 0.0119 -0.0036 0.0059 0.0167 0.0048 -0.0130 ( 63.66%) -0.7979* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0110 -0.0105 0.0175 145. (0.01787) BD*( 1) C 1 - N 18 ( 66.88%) 0.8178* C 1 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 -0.8912 -0.0394 -0.0132 0.0004 0.0092 -0.0016 -0.0011 0.0008 0.0002 -0.0356 0.0205 ( 33.12%) -0.5755* N 18 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 0.8638 -0.0002 0.0070 0.0005 -0.0007 -0.0016 -0.0002 -0.0006 0.0002 -0.0151 0.0087 146. (0.00412) BD*( 1) C 5 - H 6 ( 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 0.2942 -0.0136 0.4399 -0.0204 -0.6734 -0.0101 -0.0087 0.0111 0.0166 0.0036 -0.0058 ( 63.66%) -0.7979* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0057 -0.0086 0.0207 147. (0.00443) BD*( 1) C 5 - H 7 ( 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 -0.8568 0.0049 0.0116 -0.0128 0.0265 -0.0240 0.0027 0.0050 0.0001 -0.0194 0.0110 ( 63.48%) -0.7968* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0228 0.0021 0.0037 148. (0.00556) BD*( 1) C 5 - H 8 ( 35.86%) 0.5989* C 5 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 0.3007 -0.0144 -0.7995 0.0030 0.0061 -0.0236 0.0142 -0.0013 0.0038 0.0130 0.0110 ( 64.14%) -0.8009* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0061 0.0223 0.0036 149. (0.01787) BD*( 1) C 5 - N 18 ( 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 -0.2958 -0.0142 -0.4064 -0.0194 -0.7361 -0.0312 0.0109 0.0194 0.0267 -0.0036 0.0216 ( 33.12%) -0.5755* N 18 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 0.5035 -0.0013 -0.0001 0.2907 -0.0011 0.4011 -0.0010 0.7076 0.0008 0.0052 0.0086 0.0114 -0.0016 0.0084 150. (0.00470) BD*( 1) C 9 - H 10 ( 36.45%) 0.6037* C 9 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 0.2982 -0.0137 0.3728 0.0205 0.7114 -0.0127 -0.0057 -0.0131 -0.0117 -0.0009 -0.0137 ( 63.55%) -0.7972* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0060 -0.0141 -0.0174 151. (0.00470) BD*( 1) C 9 - H 11 ( 36.45%) 0.6037* C 9 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 -0.8560 0.0053 -0.0352 0.0272 0.0046 -0.0011 -0.0057 0.0002 0.0001 -0.0193 0.0111 ( 63.55%) -0.7972* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0229 -0.0039 0.0003 152. (0.00406) BD*( 1) C 9 - H 12 ( 36.19%) 0.6015* C 9 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5148 -0.0023 0.0004 0.2898 -0.0145 0.3963 0.0175 -0.7019 0.0137 -0.0059 0.0125 0.0124 -0.0004 -0.0129 ( 63.81%) -0.7988* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0057 -0.0142 0.0174 153. (0.01630) BD*( 1) C 9 - N 18 ( 66.64%) 0.8163* C 9 s( 20.57%)p 3.85( 79.27%)d 0.01( 0.17%) -0.0003 -0.4529 0.0236 -0.0025 0.3049 0.0147 -0.8355 -0.0351 -0.0156 -0.0037 0.0227 0.0007 -0.0010 0.0270 0.0202 ( 33.36%) -0.5776* N 18 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 -0.5021 -0.0001 0.0000 -0.2992 0.0023 0.8109 -0.0001 0.0204 -0.0037 0.0104 0.0010 -0.0012 0.0116 0.0087 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 -0.8579 0.0094 0.0295 -0.0031 -0.0293 0.0251 -0.0009 -0.0034 -0.0003 -0.0176 0.0117 ( 65.40%) -0.8087* H 14 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 0.0235 -0.0001 -0.0023 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 0.2961 -0.0221 0.4374 -0.0143 0.6773 0.0057 -0.0063 -0.0128 -0.0136 0.0016 -0.0082 ( 65.40%) -0.8087* H 15 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 -0.0059 -0.0105 -0.0203 156. (0.02336) BD*( 1) C 13 - C 16 ( 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 0.2817 -0.0066 -0.8060 -0.0060 0.0053 0.0142 0.0150 0.0002 -0.0021 0.0168 0.0133 ( 51.35%) -0.7166* C 16 s( 52.03%)p 0.92( 47.93%)d 0.00( 0.04%) 0.0000 -0.7202 -0.0407 -0.0020 -0.2153 -0.0045 0.6572 -0.0087 -0.0278 0.0124 0.0090 -0.0005 0.0038 0.0146 0.0093 157. (0.04331) BD*( 1) C 13 - N 18 ( 64.52%) 0.8033* C 13 s( 20.81%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 0.4558 -0.0205 0.0000 -0.3089 -0.0083 -0.3960 -0.0173 0.7330 0.0236 0.0092 -0.0204 -0.0223 -0.0017 0.0203 ( 35.48%) -0.5956* N 18 s( 24.08%)p 3.15( 75.88%)d 0.00( 0.04%) 0.0000 0.4907 -0.0010 0.0003 0.2819 0.0023 0.4255 -0.0031 -0.7059 -0.0020 0.0053 -0.0088 -0.0133 -0.0022 0.0095 158. (0.00989) BD*( 1) C 16 - N 17 ( 57.32%) 0.7571* C 16 s( 47.95%)p 1.09( 52.03%)d 0.00( 0.02%) -0.0002 0.6910 -0.0450 -0.0044 -0.2410 -0.0192 0.6767 0.0618 0.0029 -0.0044 -0.0088 -0.0006 0.0001 -0.0106 -0.0076 ( 42.68%) -0.6533* N 17 s( 45.15%)p 1.21( 54.49%)d 0.01( 0.36%) 0.0000 0.6707 -0.0407 0.0003 0.2295 0.0030 -0.7009 -0.0076 0.0298 -0.0005 -0.0310 0.0009 -0.0036 -0.0418 -0.0298 159. (0.02867) BD*( 2) C 16 - N 17 ( 52.87%) 0.7271* C 16 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.8162 -0.0130 0.2885 -0.0046 0.4998 -0.0080 0.0150 -0.0027 0.0114 -0.0135 0.0019 ( 47.13%) -0.6865* N 17 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.8148 0.0117 0.2880 0.0041 0.4989 0.0072 -0.0437 0.0121 -0.0295 0.0336 0.0023 160. (0.01520) BD*( 3) C 16 - N 17 ( 50.64%) 0.7116* C 16 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) 0.0001 -0.0255 0.0157 0.0026 -0.4778 0.0114 -0.1467 0.0015 0.8651 -0.0195 -0.0079 -0.0069 0.0161 0.0062 0.0007 ( 49.36%) -0.7026* N 17 s( 0.03%)p99.99( 99.57%)d15.40( 0.40%) 0.0000 -0.0160 0.0026 -0.0004 -0.4807 -0.0078 -0.1362 -0.0009 0.8636 0.0133 0.0265 0.0160 -0.0526 -0.0176 0.0033 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 ======================================================================================== 16. BD ( 1) C 13 - N 18 35.2 234.7 34.5 232.5 1.4 -- -- -- 17. BD ( 1) C 16 - N 17 91.0 108.9 90.1 109.4 1.0 87.7 288.2 1.5 18. BD ( 2) C 16 - N 17 91.0 108.9 60.0 19.5 90.0 60.0 19.5 90.0 19. BD ( 3) C 16 - N 17 91.0 108.9 150.0 17.3 90.0 149.9 15.7 89.2 27. LP ( 1) N 17 -- -- 90.9 109.0 -- -- -- -- 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 /153. BD*( 1) C 9 - N 18 2.58 0.76 0.040 2. BD ( 1) C 1 - H 3 /149. BD*( 1) C 5 - N 18 2.59 0.77 0.040 3. BD ( 1) C 1 - H 4 /157. BD*( 1) C 13 - N 18 3.00 0.74 0.042 4. BD ( 1) C 1 - N 18 / 50. RY*( 1) C 5 1.27 1.59 0.040 4. BD ( 1) C 1 - N 18 / 73. RY*( 2) C 9 0.95 1.60 0.035 4. BD ( 1) C 1 - N 18 / 94. RY*( 1) C 13 1.22 1.81 0.042 4. BD ( 1) C 1 - N 18 /147. BD*( 1) C 5 - H 7 1.01 1.19 0.031 4. BD ( 1) C 1 - N 18 /149. BD*( 1) C 5 - N 18 0.64 0.96 0.022 4. BD ( 1) C 1 - N 18 /151. BD*( 1) C 9 - H 11 1.06 1.18 0.032 4. BD ( 1) C 1 - N 18 /153. BD*( 1) C 9 - N 18 0.71 0.96 0.023 4. BD ( 1) C 1 - N 18 /154. BD*( 1) C 13 - H 14 0.99 1.17 0.030 4. BD ( 1) C 1 - N 18 /157. BD*( 1) C 13 - N 18 0.56 0.94 0.021 5. BD ( 1) C 5 - H 6 /157. BD*( 1) C 13 - N 18 3.00 0.74 0.042 6. BD ( 1) C 5 - H 7 /145. BD*( 1) C 1 - N 18 2.59 0.77 0.040 7. BD ( 1) C 5 - H 8 /153. BD*( 1) C 9 - N 18 2.58 0.76 0.040 8. BD ( 1) C 5 - N 18 / 28. RY*( 1) C 1 1.27 1.59 0.040 8. BD ( 1) C 5 - N 18 / 73. RY*( 2) C 9 0.95 1.60 0.035 8. BD ( 1) C 5 - N 18 / 94. RY*( 1) C 13 1.22 1.81 0.042 8. BD ( 1) C 5 - N 18 /143. BD*( 1) C 1 - H 3 1.01 1.19 0.031 8. BD ( 1) C 5 - N 18 /145. BD*( 1) C 1 - N 18 0.64 0.96 0.022 8. BD ( 1) C 5 - N 18 /150. BD*( 1) C 9 - H 10 1.06 1.18 0.032 8. BD ( 1) C 5 - N 18 /153. BD*( 1) C 9 - N 18 0.71 0.96 0.023 8. BD ( 1) C 5 - N 18 /155. BD*( 1) C 13 - H 15 0.99 1.17 0.030 8. BD ( 1) C 5 - N 18 /157. BD*( 1) C 13 - N 18 0.56 0.94 0.021 9. BD ( 1) C 9 - H 10 /149. BD*( 1) C 5 - N 18 2.55 0.77 0.040 10. BD ( 1) C 9 - H 11 /145. BD*( 1) C 1 - N 18 2.55 0.77 0.040 11. BD ( 1) C 9 - H 12 /157. BD*( 1) C 13 - N 18 2.64 0.74 0.040 12. BD ( 1) C 9 - N 18 / 29. RY*( 2) C 1 0.82 1.60 0.032 12. BD ( 1) C 9 - N 18 / 51. RY*( 2) C 5 0.82 1.60 0.032 12. BD ( 1) C 9 - N 18 / 95. RY*( 2) C 13 1.13 1.57 0.038 12. BD ( 1) C 9 - N 18 /142. BD*( 1) C 1 - H 2 1.05 1.20 0.032 12. BD ( 1) C 9 - N 18 /145. BD*( 1) C 1 - N 18 0.68 0.97 0.023 12. BD ( 1) C 9 - N 18 /148. BD*( 1) C 5 - H 8 1.05 1.20 0.032 12. BD ( 1) C 9 - N 18 /149. BD*( 1) C 5 - N 18 0.68 0.97 0.023 12. BD ( 1) C 9 - N 18 /156. BD*( 1) C 13 - C 16 1.59 1.18 0.039 12. BD ( 1) C 9 - N 18 /157. BD*( 1) C 13 - N 18 0.71 0.94 0.023 13. BD ( 1) C 13 - H 14 /113. RY*( 2) C 16 1.12 1.45 0.036 13. BD ( 1) C 13 - H 14 /145. BD*( 1) C 1 - N 18 2.64 0.78 0.041 13. BD ( 1) C 13 - H 14 /156. BD*( 1) C 13 - C 16 0.97 0.99 0.028 13. BD ( 1) C 13 - H 14 /158. BD*( 1) C 16 - N 17 3.72 1.46 0.066 13. BD ( 1) C 13 - H 14 /159. BD*( 2) C 16 - N 17 4.47 0.67 0.049 13. BD ( 1) C 13 - H 14 /160. BD*( 3) C 16 - N 17 1.08 0.67 0.024 14. BD ( 1) C 13 - H 15 /113. RY*( 2) C 16 1.12 1.45 0.036 14. BD ( 1) C 13 - H 15 /149. BD*( 1) C 5 - N 18 2.64 0.78 0.041 14. BD ( 1) C 13 - H 15 /156. BD*( 1) C 13 - C 16 0.97 0.99 0.028 14. BD ( 1) C 13 - H 15 /158. BD*( 1) C 16 - N 17 3.72 1.46 0.066 14. BD ( 1) C 13 - H 15 /159. BD*( 2) C 16 - N 17 4.47 0.67 0.049 14. BD ( 1) C 13 - H 15 /160. BD*( 3) C 16 - N 17 1.08 0.67 0.024 15. BD ( 1) C 13 - C 16 /122. RY*( 1) N 17 2.55 2.46 0.071 15. BD ( 1) C 13 - C 16 /153. BD*( 1) C 9 - N 18 1.53 0.96 0.034 15. BD ( 1) C 13 - C 16 /154. BD*( 1) C 13 - H 14 0.61 1.16 0.024 15. BD ( 1) C 13 - C 16 /155. BD*( 1) C 13 - H 15 0.61 1.16 0.024 15. BD ( 1) C 13 - C 16 /158. BD*( 1) C 16 - N 17 5.11 1.63 0.082 16. BD ( 1) C 13 - N 18 / 29. RY*( 2) C 1 0.86 1.60 0.033 16. BD ( 1) C 13 - N 18 / 51. RY*( 2) C 5 0.86 1.60 0.033 16. BD ( 1) C 13 - N 18 / 72. RY*( 1) C 9 1.30 1.60 0.041 16. BD ( 1) C 13 - N 18 /114. RY*( 3) C 16 0.61 1.62 0.028 16. BD ( 1) C 13 - N 18 /144. BD*( 1) C 1 - H 4 0.95 1.19 0.030 16. BD ( 1) C 13 - N 18 /145. BD*( 1) C 1 - N 18 0.53 0.97 0.020 16. BD ( 1) C 13 - N 18 /146. BD*( 1) C 5 - H 6 0.95 1.19 0.030 16. BD ( 1) C 13 - N 18 /149. BD*( 1) C 5 - N 18 0.53 0.97 0.020 16. BD ( 1) C 13 - N 18 /152. BD*( 1) C 9 - H 12 0.97 1.19 0.031 16. BD ( 1) C 13 - N 18 /158. BD*( 1) C 16 - N 17 2.05 1.64 0.052 16. BD ( 1) C 13 - N 18 /160. BD*( 3) C 16 - N 17 2.08 0.85 0.038 17. BD ( 1) C 16 - N 17 / 96. RY*( 3) C 13 0.54 2.41 0.032 17. BD ( 1) C 16 - N 17 /112. RY*( 1) C 16 1.17 1.74 0.040 17. BD ( 1) C 16 - N 17 /156. BD*( 1) C 13 - C 16 5.25 1.47 0.079 18. BD ( 2) C 16 - N 17 /154. BD*( 1) C 13 - H 14 2.02 0.76 0.035 18. BD ( 2) C 16 - N 17 /155. BD*( 1) C 13 - H 15 2.02 0.76 0.035 19. BD ( 3) C 16 - N 17 / 97. RY*( 4) C 13 0.50 1.70 0.026 19. BD ( 3) C 16 - N 17 /154. BD*( 1) C 13 - H 14 0.62 0.76 0.019 19. BD ( 3) C 16 - N 17 /155. BD*( 1) C 13 - H 15 0.62 0.76 0.019 19. BD ( 3) C 16 - N 17 /157. BD*( 1) C 13 - N 18 6.38 0.53 0.052 20. CR ( 1) C 1 / 38. RY*( 1) H 2 0.62 10.81 0.073 20. CR ( 1) C 1 / 42. RY*( 1) H 3 0.53 10.76 0.068 20. CR ( 1) C 1 / 46. RY*( 1) H 4 0.54 10.76 0.068 21. CR ( 1) C 5 / 60. RY*( 1) H 6 0.54 10.76 0.068 21. CR ( 1) C 5 / 64. RY*( 1) H 7 0.53 10.76 0.068 21. CR ( 1) C 5 / 68. RY*( 1) H 8 0.62 10.81 0.073 22. CR ( 1) C 9 / 82. RY*( 1) H 10 0.54 10.77 0.068 22. CR ( 1) C 9 / 86. RY*( 1) H 11 0.54 10.77 0.068 22. CR ( 1) C 9 / 90. RY*( 1) H 12 0.55 10.76 0.069 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 /112. RY*( 1) C 16 1.23 10.86 0.104 23. CR ( 1) C 13 /140. RY*( 9) N 18 0.74 11.12 0.081 23. CR ( 1) C 13 /158. BD*( 1) C 16 - N 17 3.56 11.06 0.177 24. CR ( 1) C 16 / 95. RY*( 2) C 13 1.10 10.92 0.098 24. CR ( 1) C 16 /122. RY*( 1) N 17 0.91 11.82 0.093 24. CR ( 1) C 16 /123. RY*( 2) N 17 0.85 11.40 0.088 24. CR ( 1) C 16 /158. BD*( 1) C 16 - N 17 0.74 10.99 0.081 25. CR ( 1) N 17 /112. RY*( 1) C 16 6.68 14.77 0.282 25. CR ( 1) N 17 /156. BD*( 1) C 13 - C 16 4.76 14.50 0.236 26. CR ( 1) N 18 / 30. RY*( 3) C 1 0.78 15.39 0.098 26. CR ( 1) N 18 / 52. RY*( 3) C 5 0.78 15.39 0.098 26. CR ( 1) N 18 / 74. RY*( 3) C 9 0.76 15.43 0.097 27. LP ( 1) N 17 /112. RY*( 1) C 16 16.69 1.20 0.127 27. LP ( 1) N 17 /116. RY*( 5) C 16 0.81 4.49 0.054 27. LP ( 1) N 17 /156. BD*( 1) C 13 - C 16 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 1.98996 -0.72015 153(v) 2. BD ( 1) C 1 - H 3 1.99102 -0.72198 149(v) 3. BD ( 1) C 1 - H 4 1.98975 -0.72135 157(v) 4. BD ( 1) C 1 - N 18 1.98447 -0.92015 50(v),94(v),151(v),147(v) 154(v),73(v),153(g),149(g) 157(g) 5. BD ( 1) C 5 - H 6 1.98975 -0.72135 157(v) 6. BD ( 1) C 5 - H 7 1.99102 -0.72199 145(v) 7. BD ( 1) C 5 - H 8 1.98996 -0.72015 153(v) 8. BD ( 1) C 5 - N 18 1.98448 -0.92016 28(v),94(v),150(v),143(v) 155(v),73(v),153(g),145(g) 157(g) 9. BD ( 1) C 9 - H 10 1.99104 -0.72679 149(v) 10. BD ( 1) C 9 - H 11 1.99104 -0.72679 145(v) 11. BD ( 1) C 9 - H 12 1.98974 -0.72525 157(v) 12. BD ( 1) C 9 - N 18 1.98350 -0.92282 156(v),95(v),142(v),148(v) 51(v),29(v),157(g),145(g) 149(g) 13. BD ( 1) C 13 - H 14 1.97039 -0.74003 159(v),158(v),145(v),113(v) 160(v),156(g) 14. BD ( 1) C 13 - H 15 1.97039 -0.74003 159(v),158(v),149(v),113(v) 160(v),156(g) 15. BD ( 1) C 13 - C 16 1.98886 -0.91559 158(g),122(v),153(v),154(g) 155(g) 16. BD ( 1) C 13 - N 18 1.97747 -0.92415 160(v),158(v),72(v),152(v) 144(v),146(v),29(v),51(v) 114(v),145(g),149(g) 17. BD ( 1) C 16 - N 17 1.99595 -1.21720 156(g),112(g),96(v) 18. BD ( 2) C 16 - N 17 1.98640 -0.50922 154(v),155(v) 19. BD ( 3) C 16 - N 17 1.96827 -0.50996 157(v),154(v),155(v),97(v) 20. CR ( 1) C 1 1.99945 -10.30162 38(v),46(v),42(v) 21. CR ( 1) C 5 1.99945 -10.30162 68(v),60(v),64(v) 22. CR ( 1) C 9 1.99946 -10.30706 90(v),82(v),86(v) 23. CR ( 1) C 13 1.99915 -10.34250 158(v),112(v),140(v),104(v) 108(v) 24. CR ( 1) C 16 1.99940 -10.27373 95(v),122(v),123(v),158(g) 25. CR ( 1) N 17 1.99965 -14.25138 112(v),156(v) 26. CR ( 1) N 18 1.99950 -14.50021 52(v),30(v),74(v) 27. LP ( 1) N 17 1.96784 -0.68177 112(v),156(v),116(v) 28. RY*( 1) C 1 0.00309 0.66731 29. RY*( 2) C 1 0.00283 0.67230 30. RY*( 3) C 1 0.00149 0.89013 31. RY*( 4) C 1 0.00029 0.83121 32. RY*( 5) C 1 0.00002 1.91156 33. RY*( 6) C 1 0.00002 1.86742 34. RY*( 7) C 1 0.00001 2.15207 35. RY*( 8) C 1 0.00002 2.14460 36. RY*( 9) C 1 0.00001 2.12108 37. RY*( 10) C 1 0.00000 3.83414 38. RY*( 1) H 2 0.00062 0.50559 39. RY*( 2) H 2 0.00006 2.18179 40. RY*( 3) H 2 0.00005 2.16886 41. RY*( 4) H 2 0.00001 2.75522 42. RY*( 1) H 3 0.00050 0.46296 43. RY*( 2) H 3 0.00005 2.14652 44. RY*( 3) H 3 0.00005 2.16426 45. RY*( 4) H 3 0.00000 2.76596 46. RY*( 1) H 4 0.00048 0.46249 47. RY*( 2) H 4 0.00005 2.14637 48. RY*( 3) H 4 0.00005 2.16623 49. RY*( 4) H 4 0.00000 2.76651 50. RY*( 1) C 5 0.00309 0.66731 51. RY*( 2) C 5 0.00283 0.67228 52. RY*( 3) C 5 0.00149 0.89008 53. RY*( 4) C 5 0.00029 0.83127 54. RY*( 5) C 5 0.00003 2.03579 55. RY*( 6) C 5 0.00001 2.04039 56. RY*( 7) C 5 0.00001 1.86457 57. RY*( 8) C 5 0.00001 2.22072 58. RY*( 9) C 5 0.00002 2.03227 59. RY*( 10) C 5 0.00000 3.83713 60. RY*( 1) H 6 0.00048 0.46249 61. RY*( 2) H 6 0.00005 2.15264 62. RY*( 3) H 6 0.00005 2.15996 63. RY*( 4) H 6 0.00000 2.76651 64. RY*( 1) H 7 0.00050 0.46295 65. RY*( 2) H 7 0.00005 2.16283 66. RY*( 3) H 7 0.00005 2.14796 67. RY*( 4) H 7 0.00000 2.76598 68. RY*( 1) H 8 0.00062 0.50560 69. RY*( 2) H 8 0.00005 2.16424 70. RY*( 3) H 8 0.00006 2.18642 71. RY*( 4) H 8 0.00001 2.75520 72. RY*( 1) C 9 0.00310 0.67158 73. RY*( 2) C 9 0.00304 0.67766 74. RY*( 3) C 9 0.00137 0.93122 75. RY*( 4) C 9 0.00027 0.82959 76. RY*( 5) C 9 0.00002 1.90715 77. RY*( 6) C 9 0.00001 2.01982 78. RY*( 7) C 9 0.00001 1.99415 79. RY*( 8) C 9 0.00001 2.07848 80. RY*( 9) C 9 0.00001 2.12273 81. RY*( 10) C 9 0.00000 3.86302 82. RY*( 1) H 10 0.00051 0.46156 83. RY*( 2) H 10 0.00005 2.15253 84. RY*( 3) H 10 0.00005 2.15321 85. RY*( 4) H 10 0.00000 2.75748 86. RY*( 1) H 11 0.00051 0.46155 87. RY*( 2) H 11 0.00005 2.14654 88. RY*( 3) H 11 0.00006 2.15920 89. RY*( 4) H 11 0.00000 2.75747 90. RY*( 1) H 12 0.00046 0.45758 91. RY*( 2) H 12 0.00005 2.15780 92. RY*( 3) H 12 0.00005 2.15588 93. RY*( 4) H 12 0.00000 2.76453 94. RY*( 1) C 13 0.00384 0.88528 95. RY*( 2) C 13 0.00324 0.64933 96. RY*( 3) C 13 0.00182 1.19153 97. RY*( 4) C 13 0.00064 1.18567 98. RY*( 5) C 13 0.00038 1.72204 99. RY*( 6) C 13 0.00038 1.55566 100. RY*( 7) C 13 0.00004 1.99910 101. RY*( 8) C 13 0.00003 4.09636 102. RY*( 9) C 13 0.00001 1.98803 103. RY*( 10) C 13 0.00001 1.98010 104. RY*( 1) H 14 0.00094 0.47821 105. RY*( 2) H 14 0.00005 2.16029 106. RY*( 3) H 14 0.00005 2.18987 107. RY*( 4) H 14 0.00001 2.74348 108. RY*( 1) H 15 0.00094 0.47823 109. RY*( 2) H 15 0.00005 2.19134 110. RY*( 3) H 15 0.00005 2.15881 111. RY*( 4) H 15 0.00001 2.74346 112. RY*( 1) C 16 0.01850 0.52131 113. RY*( 2) C 16 0.00266 0.70691 114. RY*( 3) C 16 0.00211 0.69740 115. RY*( 4) C 16 0.00086 0.93526 116. RY*( 5) C 16 0.00009 3.80469 117. RY*( 6) C 16 0.00002 2.41915 118. RY*( 7) C 16 0.00002 2.02475 119. RY*( 8) C 16 0.00002 1.80117 120. RY*( 9) C 16 0.00001 2.11793 121. RY*( 10) C 16 0.00000 1.62302 122. RY*( 1) N 17 0.00222 1.54143 123. RY*( 2) N 17 0.00016 1.12180 124. RY*( 3) N 17 0.00001 0.68633 125. RY*( 4) N 17 0.00002 1.07242 126. RY*( 5) N 17 0.00000 3.81733 127. RY*( 6) N 17 0.00000 1.72098 128. RY*( 7) N 17 0.00000 1.57118 129. RY*( 8) N 17 0.00000 1.60507 130. RY*( 9) N 17 0.00001 1.79633 131. RY*( 10) N 17 0.00000 1.63982 132. RY*( 1) N 18 0.00075 1.51312 133. RY*( 2) N 18 0.00075 1.57194 134. RY*( 3) N 18 0.00068 1.71955 135. RY*( 4) N 18 0.00065 1.94752 136. RY*( 5) N 18 0.00061 1.72960 137. RY*( 6) N 18 0.00057 2.03459 138. RY*( 7) N 18 0.00040 1.26559 139. RY*( 8) N 18 0.00022 1.12456 140. RY*( 9) N 18 0.00021 0.77740 141. RY*( 10) N 18 0.00001 3.81911 142. BD*( 1) C 1 - H 2 0.00556 0.27687 143. BD*( 1) C 1 - H 3 0.00443 0.26685 144. BD*( 1) C 1 - H 4 0.00412 0.26945 145. BD*( 1) C 1 - N 18 0.01787 0.04442 146. BD*( 1) C 5 - H 6 0.00412 0.26946 147. BD*( 1) C 5 - H 7 0.00443 0.26686 148. BD*( 1) C 5 - H 8 0.00556 0.27686 149. BD*( 1) C 5 - N 18 0.01787 0.04444 150. BD*( 1) C 9 - H 10 0.00470 0.26294 151. BD*( 1) C 9 - H 11 0.00470 0.26294 152. BD*( 1) C 9 - H 12 0.00406 0.26672 153. BD*( 1) C 9 - N 18 0.01630 0.04342 154. BD*( 1) C 13 - H 14 0.01270 0.24915 155. BD*( 1) C 13 - H 15 0.01270 0.24914 156. BD*( 1) C 13 - C 16 0.02336 0.25336 157. BD*( 1) C 13 - N 18 0.04331 0.01930 158. BD*( 1) C 16 - N 17 0.00989 0.71767 159. BD*( 2) C 16 - N 17 0.02867 -0.07051 160. BD*( 3) C 16 - N 17 0.01520 -0.07046 ------------------------------- Total Lewis 53.68735 ( 99.4210%) Valence non-Lewis 0.23954 ( 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-272|SP|RB3LYP|6-31G(d,p)|C5H11N2(1+)|KL1111 |17-Dec-2014|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity in tegral=grid=ultrafine scf=conver=9 nosymm||NMe3CH2CN ENERGY||1,1|C,0,- 3.59308176,0.04931658,0.01947681|H,0,-3.96094213,1.07487974,0.03587654 |H,0,-3.94381255,-0.46379466,-0.87651983|H,0,-3.92387286,-0.48419498,0 .91024544|C,0,-1.57235901,0.76375073,1.25692277|H,0,-1.93788766,0.2179 2189,2.12639479|H,0,-0.48199387,0.76019827,1.24342562|H,0,-1.94664465, 1.78704336,1.26940525|C,0,-1.55745404,-1.35030375,-0.02180955|H,0,-1.9 2876398,-1.8454339,-0.91952647|H,0,-0.46728525,-1.32883952,-0.02455046 |H,0,-1.91672785,-1.87102849,0.86544304|C,0,-1.5700404,0.78663229,-1.2 3496415|H,0,-0.47730391,0.74796221,-1.21960684|H,0,-1.92870511,0.23489 084,-2.10832546|C,0,-2.02873054,2.17168593,-1.28548531|N,0,-2.40429212 ,3.26861299,-1.3054511|N,0,-2.07930024,0.0679675,0.0116138||Version=EM 64W-G09RevD.01|HF=-306.393762|RMSD=5.812e-010|Dipole=0.3771242,-2.1474 836,0.6238703|Quadrupole=11.4542801,-9.959629,-1.4946511,4.9198383,-1. 278141,2.4003698|PG=C01 [X(C5H11N2)]||@ NO MATTER HOW THIN YOU SLICE IT, IT'S STILL BALONEY -- ALFRED E. SMITH Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 17 17:29:31 2014.