Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69675/Gau-26184.inp -scrdir=/home/scan-user-1/run/69675/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 26185. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 21-Jan-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3659824.cx1b/rwf ---------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity ---------------------------------------------------------- 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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; --- CN1 --- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 3.40735 -2.88395 1.26768 H 4.49773 -2.88481 1.25321 H 3.03052 -1.8616 1.28384 H 3.04398 -3.43347 2.13577 C 1.38702 -3.59826 0.03005 H 1.01815 -2.5731 0.04821 H 1.03643 -4.11089 -0.86629 H 1.05798 -4.13335 0.92054 C 3.42504 -4.99451 -0.0166 H 3.05521 -5.48755 -0.91611 H 4.51514 -4.97056 -0.01857 H 3.06612 -5.51896 0.86865 N 2.90067 -3.57727 0.02089 C 3.40724 -2.85465 -1.22459 H 4.50008 -2.89244 -1.21139 H 3.04737 -3.40444 -2.09872 C 2.94692 -1.47 -1.27032 N 2.57014 -0.37342 -1.28655 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.407354 -2.883952 1.267684 2 1 0 4.497728 -2.884807 1.253209 3 1 0 3.030524 -1.861601 1.283836 4 1 0 3.043980 -3.433472 2.135765 5 6 0 1.387021 -3.598264 0.030051 6 1 0 1.018153 -2.573101 0.048206 7 1 0 1.036429 -4.110888 -0.866290 8 1 0 1.057985 -4.133351 0.920544 9 6 0 3.425041 -4.994513 -0.016598 10 1 0 3.055210 -5.487553 -0.916107 11 1 0 4.515136 -4.970559 -0.018571 12 1 0 3.066121 -5.518957 0.868654 13 7 0 2.900670 -3.577273 0.020892 14 6 0 3.407239 -2.854650 -1.224594 15 1 0 4.500079 -2.892440 -1.211387 16 1 0 3.047371 -3.404436 -2.098722 17 6 0 2.946916 -1.470003 -1.270316 18 7 0 2.570142 -0.373416 -1.286553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090470 0.000000 3 H 1.089708 1.789015 0.000000 4 H 1.089760 1.786987 1.787944 0.000000 5 C 2.474616 3.417841 2.699829 2.684530 0.000000 6 H 2.700377 3.695488 2.466303 3.033499 1.089657 7 H 3.417675 4.239828 3.695774 3.674437 1.090470 8 H 2.683475 3.674420 3.030468 2.431207 1.089753 9 C 2.470660 2.685875 3.414954 2.686024 2.470873 10 H 3.416385 3.682537 4.241213 3.678763 2.692115 11 H 2.689900 2.442967 3.683199 3.027887 3.416235 12 H 2.686804 3.022603 3.681018 2.440350 2.685460 13 N 1.513907 2.132770 2.134343 2.124595 1.513822 14 C 2.492450 2.707320 2.724019 3.429141 2.491661 15 H 2.709227 2.464609 3.073818 3.690036 3.424980 16 H 3.425373 3.689037 3.717838 4.234588 2.706660 17 C 2.941547 3.282509 2.585349 3.932686 2.941721 18 N 3.678021 4.058702 3.005586 4.615271 3.678704 6 7 8 9 10 6 H 0.000000 7 H 1.789253 0.000000 8 H 1.787999 1.787105 0.000000 9 C 3.414754 2.684816 2.687525 0.000000 10 H 3.684227 2.444006 3.032500 1.090404 0.000000 11 H 4.240419 3.682263 3.678960 1.090360 1.790038 12 H 3.680404 3.018665 2.440329 1.089741 1.785071 13 N 2.133771 2.132424 2.124637 1.511602 2.133312 14 C 2.721584 2.706890 3.428657 2.457353 2.674185 15 H 3.716498 3.687896 4.234737 2.646118 2.984870 16 H 3.068899 2.462083 3.688488 2.646926 2.395416 17 C 2.583690 3.284429 3.932092 3.771284 4.034588 18 N 3.004807 4.061723 4.614651 4.868077 5.150429 11 12 13 14 15 11 H 0.000000 12 H 1.785372 0.000000 13 N 2.132910 2.125138 0.000000 14 C 2.675630 3.405375 1.526444 0.000000 15 H 2.396167 3.644365 2.132045 1.093573 0.000000 16 H 2.988997 3.643744 2.131703 1.093558 1.777601 17 C 4.034857 4.580768 2.471830 1.459875 2.106921 18 N 5.150195 5.600670 3.476113 2.619369 3.174238 16 17 18 16 H 0.000000 17 C 2.106746 0.000000 18 N 3.174027 1.159623 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): 4.4768576 1.7565873 1.7397496 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9110956932 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=85286199. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393768251 A.U. after 14 cycles Convg = 0.4411D-08 -V/T = 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66833 -14.51517 -10.47141 -10.42988 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40309 -1.21470 -1.07877 -0.97240 Alpha occ. eigenvalues -- -0.94006 -0.93737 -0.83531 -0.74400 -0.72368 Alpha occ. eigenvalues -- -0.71780 -0.66920 -0.65224 -0.61723 -0.60854 Alpha occ. eigenvalues -- -0.60035 -0.59333 -0.59176 -0.59113 -0.52556 Alpha occ. eigenvalues -- -0.50893 -0.50048 Alpha virt. eigenvalues -- -0.18185 -0.14120 -0.12382 -0.08296 -0.07806 Alpha virt. eigenvalues -- -0.07107 -0.06117 -0.04150 -0.03694 -0.03556 Alpha virt. eigenvalues -- -0.02097 -0.02023 -0.01675 0.00414 0.01287 Alpha virt. eigenvalues -- 0.02380 0.03359 0.03897 0.17187 0.27898 Alpha virt. eigenvalues -- 0.27957 0.28842 0.29388 0.34992 0.36061 Alpha virt. eigenvalues -- 0.39366 0.41892 0.44261 0.47143 0.49041 Alpha virt. eigenvalues -- 0.51998 0.52645 0.54753 0.57851 0.58815 Alpha virt. eigenvalues -- 0.60938 0.61922 0.63651 0.64201 0.66894 Alpha virt. eigenvalues -- 0.68191 0.68246 0.69548 0.71480 0.72655 Alpha virt. eigenvalues -- 0.73279 0.74515 0.77624 0.77826 0.80149 Alpha virt. eigenvalues -- 0.81858 0.82382 0.99766 1.02745 1.09798 Alpha virt. eigenvalues -- 1.24666 1.25276 1.26098 1.26325 1.29062 Alpha virt. eigenvalues -- 1.30690 1.34488 1.37111 1.45173 1.52357 Alpha virt. eigenvalues -- 1.55025 1.60004 1.60938 1.61385 1.63383 Alpha virt. eigenvalues -- 1.65755 1.66715 1.68700 1.68961 1.76402 Alpha virt. eigenvalues -- 1.77185 1.81549 1.82006 1.82646 1.83825 Alpha virt. eigenvalues -- 1.86010 1.86804 1.89064 1.89088 1.90519 Alpha virt. eigenvalues -- 1.90874 1.92017 1.94648 1.97165 2.07530 Alpha virt. eigenvalues -- 2.10268 2.11239 2.16832 2.20418 2.21361 Alpha virt. eigenvalues -- 2.31448 2.38784 2.40795 2.43284 2.43649 Alpha virt. eigenvalues -- 2.45528 2.46546 2.47901 2.49427 2.53346 Alpha virt. eigenvalues -- 2.61611 2.65556 2.67035 2.67442 2.71164 Alpha virt. eigenvalues -- 2.71234 2.73165 2.76825 2.80023 2.94405 Alpha virt. eigenvalues -- 2.99814 3.03126 3.03354 3.14994 3.19414 Alpha virt. eigenvalues -- 3.20221 3.21969 3.22346 3.23269 3.29889 Alpha virt. eigenvalues -- 3.31083 3.90478 3.97323 4.09730 4.30697 Alpha virt. eigenvalues -- 4.32283 4.33552 4.54450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.66833 -14.51517 -10.47141 -10.42988 -10.42456 1 1 C 1S 0.00000 0.00000 -0.00020 -0.00098 0.82443 2 2S -0.00003 -0.00002 -0.00046 -0.00045 0.04163 3 2PX -0.00008 0.00000 -0.00008 -0.00005 -0.00031 4 2PY -0.00012 0.00000 -0.00003 0.00014 -0.00038 5 2PZ -0.00022 0.00000 0.00014 0.00003 -0.00064 6 3S -0.00024 0.00011 0.00170 0.00150 -0.01386 7 3PX 0.00005 0.00000 0.00046 0.00051 0.00114 8 3PY 0.00004 0.00002 0.00041 -0.00146 0.00052 9 3PZ 0.00006 -0.00005 -0.00138 -0.00028 0.00090 10 4XX 0.00004 -0.00001 -0.00015 -0.00014 -0.00732 11 4YY 0.00007 -0.00001 -0.00018 -0.00002 -0.00728 12 4ZZ 0.00019 -0.00001 0.00001 -0.00011 -0.00734 13 4XY 0.00004 0.00000 0.00002 0.00000 -0.00005 14 4XZ 0.00008 0.00000 0.00000 -0.00001 -0.00008 15 4YZ 0.00012 0.00000 -0.00002 0.00009 -0.00006 16 2 H 1S -0.00002 -0.00001 -0.00020 -0.00016 -0.00008 17 2S -0.00005 -0.00001 -0.00043 -0.00049 0.00172 18 3PX 0.00003 0.00000 -0.00001 -0.00001 0.00015 19 3PY 0.00002 0.00000 -0.00003 0.00009 -0.00003 20 3PZ 0.00004 0.00000 0.00008 0.00001 -0.00005 21 3 H 1S -0.00002 0.00000 -0.00014 0.00003 0.00002 22 2S -0.00001 -0.00004 -0.00035 0.00077 0.00236 23 3PX 0.00001 0.00000 -0.00004 0.00001 -0.00011 24 3PY 0.00003 0.00001 -0.00004 -0.00003 0.00009 25 3PZ 0.00003 0.00000 0.00011 0.00001 -0.00005 26 4 H 1S -0.00002 0.00000 0.00004 -0.00014 0.00003 27 2S -0.00003 0.00001 0.00063 -0.00039 0.00232 28 3PX 0.00001 0.00000 0.00000 -0.00004 -0.00012 29 3PY 0.00002 0.00000 0.00003 0.00008 -0.00010 30 3PZ 0.00005 0.00000 -0.00002 0.00002 0.00007 31 5 C 1S 0.00000 0.00000 -0.00020 -0.00098 -0.55360 32 2S -0.00002 -0.00002 -0.00047 -0.00045 -0.02813 33 2PX 0.00026 0.00000 -0.00008 -0.00007 -0.00056 34 2PY 0.00000 0.00000 -0.00003 0.00013 -0.00003 35 2PZ 0.00000 0.00000 0.00014 0.00001 -0.00008 36 3S -0.00024 0.00011 0.00171 0.00149 0.01000 37 3PX -0.00008 0.00003 0.00078 0.00075 0.00117 38 3PY -0.00001 0.00003 0.00052 -0.00138 0.00054 39 3PZ -0.00002 -0.00003 -0.00119 -0.00013 0.00094 40 4XX 0.00028 -0.00001 -0.00006 -0.00004 0.00495 41 4YY 0.00001 -0.00001 -0.00017 -0.00009 0.00481 42 4ZZ 0.00001 -0.00001 -0.00010 -0.00014 0.00484 43 4XY 0.00000 0.00000 0.00007 -0.00010 0.00004 44 4XZ 0.00000 0.00000 -0.00007 -0.00001 0.00007 45 4YZ 0.00000 0.00000 -0.00004 0.00001 0.00002 46 6 H 1S -0.00002 0.00000 -0.00014 0.00003 -0.00008 47 2S -0.00001 -0.00004 -0.00036 0.00076 -0.00182 48 3PX -0.00005 0.00000 -0.00006 0.00000 -0.00004 49 3PY 0.00001 0.00001 -0.00004 -0.00003 -0.00010 50 3PZ 0.00000 0.00000 0.00009 0.00000 -0.00006 51 7 H 1S -0.00002 -0.00001 -0.00020 -0.00016 0.00008 52 2S -0.00005 -0.00001 -0.00043 -0.00048 -0.00089 53 3PX -0.00005 0.00000 -0.00005 -0.00005 0.00000 54 3PY -0.00001 0.00000 -0.00004 0.00008 0.00006 55 3PZ -0.00001 0.00000 0.00005 -0.00002 0.00010 56 8 H 1S -0.00002 0.00000 0.00004 -0.00014 -0.00009 57 2S -0.00003 0.00001 0.00064 -0.00039 -0.00176 58 3PX -0.00005 0.00000 0.00000 -0.00004 -0.00003 59 3PY -0.00001 0.00000 0.00003 0.00008 0.00000 60 3PZ 0.00001 0.00000 -0.00002 0.00002 -0.00013 61 9 C 1S -0.00001 0.00000 -0.00008 0.99301 0.00022 62 2S -0.00004 -0.00001 -0.00014 0.04999 -0.00010 63 2PX -0.00010 0.00000 -0.00001 -0.00029 -0.00011 64 2PY 0.00026 0.00000 -0.00006 0.00088 -0.00005 65 2PZ 0.00001 0.00000 0.00005 -0.00003 -0.00009 66 3S -0.00008 -0.00002 0.00035 -0.01613 0.00043 67 3PX 0.00003 0.00001 0.00029 0.00038 0.00114 68 3PY -0.00001 -0.00001 -0.00008 -0.00154 0.00059 69 3PZ -0.00004 -0.00001 -0.00042 0.00026 0.00093 70 4XX 0.00004 0.00000 -0.00005 -0.00879 -0.00012 71 4YY 0.00025 0.00000 -0.00004 -0.00894 0.00003 72 4ZZ 0.00001 0.00000 0.00002 -0.00877 0.00000 73 4XY -0.00010 0.00000 0.00003 0.00007 0.00006 74 4XZ 0.00000 0.00000 -0.00003 0.00000 0.00000 75 4YZ 0.00000 -0.00001 -0.00007 0.00000 0.00008 76 10 H 1S -0.00003 0.00000 -0.00001 -0.00001 0.00012 77 2S -0.00004 0.00000 -0.00039 0.00250 0.00072 78 3PX 0.00001 0.00000 -0.00002 -0.00008 -0.00004 79 3PY -0.00005 0.00000 -0.00003 -0.00001 0.00000 80 3PZ -0.00001 0.00000 0.00002 -0.00017 0.00002 81 11 H 1S -0.00003 0.00000 -0.00001 -0.00001 -0.00015 82 2S -0.00004 0.00000 -0.00039 0.00250 -0.00068 83 3PX 0.00003 0.00000 0.00001 0.00017 0.00000 84 3PY -0.00004 0.00000 -0.00002 0.00008 -0.00003 85 3PZ 0.00000 0.00000 0.00004 -0.00001 -0.00006 86 12 H 1S -0.00002 0.00000 0.00003 -0.00006 -0.00004 87 2S -0.00003 0.00001 0.00016 0.00227 -0.00012 88 3PX 0.00001 0.00000 -0.00002 -0.00009 -0.00008 89 3PY -0.00006 0.00000 0.00002 -0.00002 -0.00004 90 3PZ 0.00001 0.00000 0.00002 0.00017 -0.00006 91 13 N 1S 0.99273 0.00000 -0.00008 -0.00003 -0.00001 92 2S 0.03465 0.00002 0.00001 0.00025 0.00007 93 2PX 0.00004 0.00000 -0.00002 0.00002 0.00003 94 2PY 0.00001 0.00001 0.00007 -0.00002 0.00002 95 2PZ -0.00007 -0.00001 -0.00001 -0.00001 0.00002 96 3S 0.00345 0.00001 0.00236 0.00069 0.00016 97 3PX -0.00010 0.00005 0.00066 0.00019 0.00034 98 3PY 0.00002 -0.00003 0.00032 -0.00053 0.00017 99 3PZ 0.00016 -0.00006 -0.00126 0.00000 0.00030 100 4XX -0.00834 0.00001 -0.00013 -0.00003 0.00022 101 4YY -0.00834 0.00001 -0.00010 -0.00036 -0.00007 102 4ZZ -0.00834 0.00001 -0.00031 0.00002 -0.00025 103 4XY 0.00000 0.00001 -0.00007 0.00017 -0.00007 104 4XZ 0.00000 0.00001 0.00012 0.00002 -0.00012 105 4YZ 0.00000 -0.00001 0.00011 -0.00002 -0.00017 106 14 C 1S -0.00002 0.00004 0.99318 0.00003 0.00001 107 2S -0.00010 -0.00007 0.05044 -0.00012 -0.00011 108 2PX -0.00008 -0.00008 -0.00045 -0.00003 -0.00015 109 2PY -0.00012 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-0.00001 -0.00067 153 3PY 0.05023 0.00221 0.01096 -0.00003 -0.00180 154 3PZ 0.00003 -0.00001 -0.00002 0.07178 0.00000 155 4XX -0.00018 -0.00062 0.00396 0.00000 0.00000 156 4YY 0.00708 0.00105 -0.00490 0.00000 -0.00010 157 4ZZ -0.00081 0.00034 0.00336 0.00000 0.00004 158 4XY 0.00035 0.00209 -0.00002 0.00000 0.00008 159 4XZ 0.00000 0.00000 0.00000 0.00030 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00264 0.00000 141 142 143 144 145 141 4YY 0.00182 142 4ZZ -0.00003 0.00116 143 4XY 0.00000 0.00000 0.00125 144 4XZ 0.00000 0.00000 0.00000 0.00013 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00108 146 18 N 1S -0.00090 0.00001 -0.00032 0.00000 0.00000 147 2S 0.00607 -0.00100 0.00177 0.00000 0.00000 148 2PX 0.00100 -0.00015 0.00211 0.00000 -0.00001 149 2PY -0.00719 -0.00151 0.00080 0.00000 0.00000 150 2PZ 0.00001 0.00000 0.00000 0.00053 0.00426 151 3S 0.00998 -0.00359 0.00099 0.00000 0.00000 152 3PX 0.00058 -0.00026 0.00147 0.00000 0.00000 153 3PY -0.00396 -0.00266 0.00007 0.00000 0.00000 154 3PZ 0.00001 0.00000 0.00000 0.00025 0.00204 155 4XX 0.00006 0.00004 0.00006 0.00000 0.00000 156 4YY -0.00077 -0.00016 0.00007 0.00000 0.00000 157 4ZZ 0.00000 0.00011 -0.00003 0.00000 0.00000 158 4XY 0.00001 -0.00005 0.00019 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00007 160 4YZ 0.00000 0.00000 0.00000 0.00008 0.00045 146 147 148 149 150 146 18 N 1S 2.07751 147 2S -0.03303 0.44734 148 2PX 0.00000 0.00000 0.44197 149 2PY 0.00000 0.00000 0.00000 0.58605 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.40917 151 3S -0.04983 0.48311 0.00000 0.00000 0.00000 152 3PX 0.00000 0.00000 0.12204 0.00000 0.00000 153 3PY 0.00000 0.00000 0.00000 0.15451 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.11326 155 4XX -0.00047 -0.00924 0.00000 0.00000 0.00000 156 4YY -0.00030 -0.01176 0.00000 0.00000 0.00000 157 4ZZ -0.00050 -0.00874 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 152 153 154 155 151 3S 0.88583 152 3PX 0.00000 0.12518 153 3PY 0.00000 0.00000 0.15159 154 3PZ 0.00000 0.00000 0.00000 0.11656 155 4XX -0.01251 0.00000 0.00000 0.00000 0.00145 156 4YY -0.02041 0.00000 0.00000 0.00000 -0.00023 157 4ZZ -0.01099 0.00000 0.00000 0.00000 0.00029 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 157 158 159 160 156 4YY 0.00432 157 4ZZ -0.00019 0.00104 158 4XY 0.00000 0.00000 0.00246 159 4XZ 0.00000 0.00000 0.00000 0.00025 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00222 Gross orbital populations: 1 1 1 C 1S 1.99208 2 2S 0.69456 3 2PX 0.74276 4 2PY 0.73017 5 2PZ 0.61747 6 3S 0.61499 7 3PX 0.32270 8 3PY 0.31013 9 3PZ 0.18445 10 4XX -0.00691 11 4YY -0.00822 12 4ZZ -0.00578 13 4XY 0.00439 14 4XZ 0.00569 15 4YZ 0.00974 16 2 H 1S 0.52548 17 2S 0.27894 18 3PX 0.00815 19 3PY 0.00209 20 3PZ 0.00163 21 3 H 1S 0.52213 22 2S 0.26129 23 3PX 0.00268 24 3PY 0.00771 25 3PZ 0.00174 26 4 H 1S 0.52489 27 2S 0.27572 28 3PX 0.00265 29 3PY 0.00321 30 3PZ 0.00604 31 5 C 1S 1.99208 32 2S 0.69457 33 2PX 0.54963 34 2PY 0.77369 35 2PZ 0.76713 36 3S 0.61502 37 3PX 0.10454 38 3PY 0.36142 39 3PZ 0.35121 40 4XX -0.00112 41 4YY -0.00848 42 4ZZ -0.00832 43 4XY 0.00530 44 4XZ 0.00494 45 4YZ 0.00661 46 6 H 1S 0.52217 47 2S 0.26127 48 3PX 0.00243 49 3PY 0.00743 50 3PZ 0.00226 51 7 H 1S 0.52550 52 2S 0.27898 53 3PX 0.00238 54 3PY 0.00352 55 3PZ 0.00597 56 8 H 1S 0.52489 57 2S 0.27569 58 3PX 0.00226 59 3PY 0.00363 60 3PZ 0.00601 61 9 C 1S 1.99212 62 2S 0.69527 63 2PX 0.74222 64 2PY 0.57955 65 2PZ 0.76880 66 3S 0.61007 67 3PX 0.32149 68 3PY 0.13350 69 3PZ 0.35215 70 4XX -0.00681 71 4YY -0.00391 72 4ZZ -0.00829 73 4XY 0.00665 74 4XZ 0.00359 75 4YZ 0.00805 76 10 H 1S 0.52537 77 2S 0.27737 78 3PX 0.00267 79 3PY 0.00321 80 3PZ 0.00604 81 11 H 1S 0.52540 82 2S 0.27734 83 3PX 0.00817 84 3PY 0.00146 85 3PZ 0.00230 86 12 H 1S 0.52429 87 2S 0.27390 88 3PX 0.00264 89 3PY 0.00332 90 3PZ 0.00598 91 13 N 1S 1.99180 92 2S 0.78079 93 2PX 0.82893 94 2PY 0.82207 95 2PZ 0.81280 96 3S 0.89655 97 3PX 0.42170 98 3PY 0.42088 99 3PZ 0.41453 100 4XX -0.00251 101 4YY -0.00358 102 4ZZ -0.00282 103 4XY 0.00960 104 4XZ 0.00945 105 4YZ 0.01085 106 14 C 1S 1.99236 107 2S 0.69447 108 2PX 0.75531 109 2PY 0.68121 110 2PZ 0.65214 111 3S 0.55962 112 3PX 0.32079 113 3PY 0.22162 114 3PZ 0.20007 115 4XX -0.00583 116 4YY -0.00381 117 4ZZ -0.00493 118 4XY 0.00682 119 4XZ 0.00600 120 4YZ 0.01271 121 15 H 1S 0.51996 122 2S 0.24857 123 3PX 0.00844 124 3PY 0.00182 125 3PZ 0.00168 126 16 H 1S 0.51997 127 2S 0.24858 128 3PX 0.00265 129 3PY 0.00317 130 3PZ 0.00612 131 17 C 1S 1.99209 132 2S 0.72394 133 2PX 0.62959 134 2PY 0.78325 135 2PZ 0.61807 136 3S 0.33044 137 3PX 0.29153 138 3PY -0.06139 139 3PZ 0.34934 140 4XX -0.02171 141 4YY 0.01354 142 4ZZ -0.02604 143 4XY 0.01169 144 4XZ 0.00115 145 4YZ 0.01035 146 18 N 1S 1.99293 147 2S 0.85930 148 2PX 0.68002 149 2PY 0.91866 150 2PZ 0.62923 151 3S 1.18710 152 3PX 0.37981 153 3PY 0.40489 154 3PZ 0.36531 155 4XX -0.01913 156 4YY -0.01131 157 4ZZ -0.02027 158 4XY 0.01334 159 4XZ 0.00149 160 4YZ 0.01311 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953255 0.388592 0.387877 0.389937 -0.044264 -0.002693 2 H 0.388592 0.497699 -0.021634 -0.022778 0.003663 0.000029 3 H 0.387877 -0.021634 0.469174 -0.020530 -0.002679 0.002664 4 H 0.389937 -0.022778 -0.020530 0.490847 -0.003300 -0.000363 5 C -0.044264 0.003663 -0.002679 -0.003300 4.953319 0.387879 6 H -0.002693 0.000029 0.002664 -0.000363 0.387879 0.469199 7 H 0.003665 -0.000188 0.000029 0.000030 0.388596 -0.021625 8 H -0.003284 0.000031 -0.000366 0.003282 0.389960 -0.020517 9 C -0.043506 -0.002736 0.003515 -0.002933 -0.043467 0.003517 10 H 0.003738 0.000011 -0.000174 0.000032 -0.002935 0.000025 11 H -0.002929 0.003112 0.000026 -0.000408 0.003739 -0.000174 12 H -0.003018 -0.000376 -0.000007 0.002963 -0.003003 -0.000006 13 N 0.229816 -0.029734 -0.027980 -0.028161 0.229781 -0.028025 14 C -0.042317 -0.001292 -0.006120 0.003877 -0.042392 -0.006143 15 H -0.002911 0.003109 -0.000254 -0.000047 0.003578 0.000104 16 H 0.003577 0.000015 0.000103 -0.000144 -0.002919 -0.000260 17 C -0.005708 -0.001207 0.009675 0.000177 -0.005758 0.009722 18 N -0.001584 -0.000019 0.002227 0.000025 -0.001590 0.002235 7 8 9 10 11 12 1 C 0.003665 -0.003284 -0.043506 0.003738 -0.002929 -0.003018 2 H -0.000188 0.000031 -0.002736 0.000011 0.003112 -0.000376 3 H 0.000029 -0.000366 0.003515 -0.000174 0.000026 -0.000007 4 H 0.000030 0.003282 -0.002933 0.000032 -0.000408 0.002963 5 C 0.388596 0.389960 -0.043467 -0.002935 0.003739 -0.003003 6 H -0.021625 -0.020517 0.003517 0.000025 -0.000174 -0.000006 7 H 0.497760 -0.022770 -0.002720 0.003104 0.000012 -0.000382 8 H -0.022770 0.490770 -0.002947 -0.000402 0.000031 0.002966 9 C -0.002720 -0.002947 4.926335 0.389346 0.389374 0.391922 10 H 0.003104 -0.000402 0.389346 0.495975 -0.023085 -0.022260 11 H 0.000012 0.000031 0.389374 -0.023085 0.495953 -0.022229 12 H -0.000382 0.002966 0.391922 -0.022260 -0.022229 0.488227 13 N -0.029768 -0.028161 0.234960 -0.028737 -0.028763 -0.028032 14 C -0.001314 0.003880 -0.045861 -0.003090 -0.003107 0.003613 15 H 0.000015 -0.000145 -0.002235 -0.000474 0.003454 -0.000017 16 H 0.003126 -0.000046 -0.002256 0.003458 -0.000468 -0.000018 17 C -0.001199 0.000175 0.004183 0.000129 0.000123 -0.000215 18 N -0.000019 0.000025 -0.000043 0.000001 0.000001 0.000000 13 14 15 16 17 18 1 C 0.229816 -0.042317 -0.002911 0.003577 -0.005708 -0.001584 2 H -0.029734 -0.001292 0.003109 0.000015 -0.001207 -0.000019 3 H -0.027980 -0.006120 -0.000254 0.000103 0.009675 0.002227 4 H -0.028161 0.003877 -0.000047 -0.000144 0.000177 0.000025 5 C 0.229781 -0.042392 0.003578 -0.002919 -0.005758 -0.001590 6 H -0.028025 -0.006143 0.000104 -0.000260 0.009722 0.002235 7 H -0.029768 -0.001314 0.000015 0.003126 -0.001199 -0.000019 8 H -0.028161 0.003880 -0.000145 -0.000046 0.000175 0.000025 9 C 0.234960 -0.045861 -0.002235 -0.002256 0.004183 -0.000043 10 H -0.028737 -0.003090 -0.000474 0.003458 0.000129 0.000001 11 H -0.028763 -0.003107 0.003454 -0.000468 0.000123 0.000001 12 H -0.028032 0.003613 -0.000017 -0.000018 -0.000215 0.000000 13 N 6.853293 0.221240 -0.031011 -0.031032 -0.037552 -0.001096 14 C 0.221240 5.056433 0.386232 0.386247 0.258830 -0.080155 15 H -0.031011 0.386232 0.471618 -0.020932 -0.029245 -0.000374 16 H -0.031032 0.386247 -0.020932 0.471675 -0.029261 -0.000375 17 C -0.037552 0.258830 -0.029245 -0.029261 4.680691 0.792283 18 N -0.001096 -0.080155 -0.000374 -0.000375 0.792283 6.682953 Mulliken atomic charges: 1 1 C -0.208243 2 H 0.183704 3 H 0.204454 4 H 0.187492 5 C -0.208208 6 H 0.204431 7 H 0.183647 8 H 0.187518 9 C -0.194448 10 H 0.185335 11 H 0.185336 12 H 0.189873 13 N -0.411038 14 C -0.088561 15 H 0.219535 16 H 0.219511 17 C 0.354157 18 N -0.394494 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367408 5 C 0.367388 9 C 0.366096 13 N -0.411038 14 C 0.350484 17 C 0.354157 18 N -0.394494 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 4080.8288 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 14.7312 Y= -19.7605 Z= 0.2809 Tot= 24.6488 Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.5002 YY= 34.3480 ZZ= -34.4650 XY= -58.2754 XZ= -0.3852 YZ= 2.1470 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.0391 YY= 30.8869 ZZ= -37.9260 XY= -58.2754 XZ= -0.3852 YZ= 2.1470 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -159.2884 YYY= 50.1098 ZZZ= 34.6216 XYY= 104.4773 XXY= -74.9047 XXZ= 7.0185 XZZ= -96.2172 YZZ= 94.4015 YYZ= 6.2264 XYZ= 8.0076 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1457.5201 YYYY= -1299.8192 ZZZZ= -270.3003 XXXY= 340.3089 XXXZ= 70.0488 YYYX= 125.9905 YYYZ= -10.9964 ZZZX= 92.4092 ZZZY= -17.8524 XXYY= -75.5386 XXZZ= -347.2245 YYZZ= -400.7325 XXYZ= 21.4369 YYXZ= 10.6643 ZZXY= 273.8604 N-N= 3.159110956932D+02 E-N=-1.330080918198D+03 KE= 3.033941938508D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.668329 21.960813 2 O -14.515167 21.963301 3 O -10.471408 15.887318 4 O -10.429878 15.884227 5 O -10.424561 15.884782 6 O -10.424551 15.882965 7 O -10.403087 15.874281 8 O -1.214697 1.767757 9 O -1.078768 2.253410 10 O -0.972401 1.571594 11 O -0.940062 1.425644 12 O -0.937374 1.421716 13 O -0.835314 1.536456 14 O -0.744004 1.384163 15 O -0.723680 1.201411 16 O -0.717796 1.173960 17 O -0.669198 1.321276 18 O -0.652244 1.056723 19 O -0.617230 1.177011 20 O -0.608541 1.206117 21 O -0.600354 1.270120 22 O -0.593332 1.181512 23 O -0.591759 1.246138 24 O -0.591131 1.178852 25 O -0.525556 2.046994 26 O -0.508928 1.479372 27 O -0.500483 1.459185 28 V -0.181845 1.690803 29 V -0.141201 1.515209 30 V -0.123817 1.241426 31 V -0.082962 1.575908 32 V -0.078061 1.435372 33 V -0.071071 1.592191 34 V -0.061169 1.452843 35 V -0.041496 1.283631 36 V -0.036941 1.206214 37 V -0.035562 1.382782 38 V -0.020968 0.989952 39 V -0.020231 1.151091 40 V -0.016746 1.456220 41 V 0.004142 1.340356 42 V 0.012874 1.885002 43 V 0.023797 1.118479 44 V 0.033587 1.132062 45 V 0.038967 1.695502 46 V 0.171874 1.422160 47 V 0.278985 1.736926 48 V 0.279569 1.763294 49 V 0.288424 1.831532 50 V 0.293879 1.791489 51 V 0.349915 2.150128 52 V 0.360606 2.220069 53 V 0.393658 2.047970 54 V 0.418920 1.876391 55 V 0.442615 1.889554 56 V 0.471429 2.234321 57 V 0.490412 2.239747 58 V 0.519978 1.883311 59 V 0.526447 2.607595 60 V 0.547534 2.502544 61 V 0.578507 2.329745 62 V 0.588150 2.404284 63 V 0.609384 2.541936 64 V 0.619221 2.195565 65 V 0.636508 2.376319 66 V 0.642008 2.202325 67 V 0.668939 2.491463 68 V 0.681913 2.119296 69 V 0.682463 2.229672 70 V 0.695477 2.260361 71 V 0.714802 2.541018 72 V 0.726550 2.381256 73 V 0.732792 2.464707 74 V 0.745153 2.344865 75 V 0.776236 2.508346 76 V 0.778258 2.644821 77 V 0.801486 2.417055 78 V 0.818585 3.491252 79 V 0.823824 2.293108 80 V 0.997661 2.417541 81 V 1.027447 2.361914 82 V 1.097978 2.726017 83 V 1.246659 2.456925 84 V 1.252762 2.638798 85 V 1.260978 2.519909 86 V 1.263245 2.562862 87 V 1.290625 2.562867 88 V 1.306900 2.577446 89 V 1.344879 2.648095 90 V 1.371105 2.654201 91 V 1.451727 2.820237 92 V 1.523573 2.940766 93 V 1.550248 3.162001 94 V 1.600036 3.232055 95 V 1.609380 3.164262 96 V 1.613851 3.155125 97 V 1.633834 2.951397 98 V 1.657552 3.335428 99 V 1.667154 3.289353 100 V 1.686996 3.372950 101 V 1.689610 3.090567 102 V 1.764020 3.075221 103 V 1.771850 3.178158 104 V 1.815490 2.886998 105 V 1.820056 3.056619 106 V 1.826464 2.875750 107 V 1.838249 3.140954 108 V 1.860096 3.205268 109 V 1.868040 3.299737 110 V 1.890638 3.260355 111 V 1.890880 3.372419 112 V 1.905191 3.356449 113 V 1.908739 3.392273 114 V 1.920168 3.184823 115 V 1.946477 3.321895 116 V 1.971652 3.582449 117 V 2.075295 3.269808 118 V 2.102679 3.508258 119 V 2.112390 3.502406 120 V 2.168320 3.522444 121 V 2.204182 3.374319 122 V 2.213607 3.366082 123 V 2.314476 3.574023 124 V 2.387838 3.698941 125 V 2.407947 3.722979 126 V 2.432836 3.733225 127 V 2.436491 3.607842 128 V 2.455275 3.595344 129 V 2.465456 3.665223 130 V 2.479009 3.830440 131 V 2.494269 3.929935 132 V 2.533458 3.914973 133 V 2.616114 4.493442 134 V 2.655565 3.792803 135 V 2.670350 3.904502 136 V 2.674420 3.899446 137 V 2.711635 4.080761 138 V 2.712341 4.107162 139 V 2.731651 4.215086 140 V 2.768250 4.285394 141 V 2.800228 4.289689 142 V 2.944051 5.217336 143 V 2.998136 5.257744 144 V 3.031259 4.966961 145 V 3.033539 4.946387 146 V 3.149938 5.539298 147 V 3.194141 5.054419 148 V 3.202207 5.058056 149 V 3.219689 5.088085 150 V 3.223463 5.111963 151 V 3.232693 5.216001 152 V 3.298889 5.172021 153 V 3.310832 5.146178 154 V 3.904783 10.327414 155 V 3.973230 10.477871 156 V 4.097295 10.384681 157 V 4.306974 10.109506 158 V 4.322827 10.125553 159 V 4.335522 10.131192 160 V 4.544504 10.579242 Total kinetic energy from orbitals= 3.033941938508D+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: CN1 Storage needed: 77950 in NPA, 103219 in NBO ( 917502200 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) 1.11895 -0.48846 3 C 1 S Ryd( 3S) 0.00134 1.10031 4 C 1 S Ryd( 4S) 0.00001 4.12382 5 C 1 px Val( 2p) 1.23049 -0.30740 6 C 1 px Ryd( 3p) 0.00314 0.50245 7 C 1 py Val( 2p) 1.19090 -0.30409 8 C 1 py Ryd( 3p) 0.00310 0.49203 9 C 1 pz Val( 2p) 0.93411 -0.28575 10 C 1 pz Ryd( 3p) 0.00337 0.43795 11 C 1 dxy Ryd( 3d) 0.00049 2.00939 12 C 1 dxz Ryd( 3d) 0.00055 1.95148 13 C 1 dyz Ryd( 3d) 0.00094 2.09068 14 C 1 dx2y2 Ryd( 3d) 0.00087 2.28627 15 C 1 dz2 Ryd( 3d) 0.00086 2.12960 16 H 2 S Val( 1S) 0.72948 -0.10253 17 H 2 S Ryd( 2S) 0.00050 0.46715 18 H 2 px Ryd( 2p) 0.00039 2.82225 19 H 2 py Ryd( 2p) 0.00006 2.14674 20 H 2 pz Ryd( 2p) 0.00006 2.10852 21 H 3 S Val( 1S) 0.71679 -0.09017 22 H 3 S Ryd( 2S) 0.00062 0.50403 23 H 3 px Ryd( 2p) 0.00008 2.23124 24 H 3 py Ryd( 2p) 0.00037 2.75311 25 H 3 pz Ryd( 2p) 0.00006 2.12805 26 H 4 S Val( 1S) 0.72528 -0.09955 27 H 4 S Ryd( 2S) 0.00048 0.46694 28 H 4 px Ryd( 2p) 0.00008 2.21987 29 H 4 py Ryd( 2p) 0.00010 2.30564 30 H 4 pz Ryd( 2p) 0.00032 2.55416 31 C 5 S Cor( 1S) 1.99946 -10.30172 32 C 5 S Val( 2S) 1.11895 -0.48844 33 C 5 S Ryd( 3S) 0.00134 1.10059 34 C 5 S Ryd( 4S) 0.00001 4.12382 35 C 5 px Val( 2p) 0.76793 -0.27221 36 C 5 px Ryd( 3p) 0.00351 0.39312 37 C 5 py Val( 2p) 1.29751 -0.31248 38 C 5 py Ryd( 3p) 0.00302 0.51797 39 C 5 pz Val( 2p) 1.28996 -0.31254 40 C 5 pz Ryd( 3p) 0.00308 0.52124 41 C 5 dxy Ryd( 3d) 0.00038 2.00208 42 C 5 dxz Ryd( 3d) 0.00035 1.97708 43 C 5 dyz Ryd( 3d) 0.00073 2.19224 44 C 5 dx2y2 Ryd( 3d) 0.00134 2.12973 45 C 5 dz2 Ryd( 3d) 0.00092 2.16654 46 H 6 S Val( 1S) 0.71685 -0.09018 47 H 6 S Ryd( 2S) 0.00062 0.50418 48 H 6 px Ryd( 2p) 0.00013 2.19115 49 H 6 py Ryd( 2p) 0.00033 2.75130 50 H 6 pz Ryd( 2p) 0.00006 2.17035 51 H 7 S Val( 1S) 0.72952 -0.10258 52 H 7 S Ryd( 2S) 0.00050 0.46724 53 H 7 px Ryd( 2p) 0.00013 2.16622 54 H 7 py Ryd( 2p) 0.00012 2.30821 55 H 7 pz Ryd( 2p) 0.00025 2.60281 56 H 8 S Val( 1S) 0.72528 -0.09953 57 H 8 S Ryd( 2S) 0.00048 0.46690 58 H 8 px Ryd( 2p) 0.00012 2.15610 59 H 8 py Ryd( 2p) 0.00013 2.32351 60 H 8 pz Ryd( 2p) 0.00026 2.60011 61 C 9 S Cor( 1S) 1.99946 -10.30721 62 C 9 S Val( 2S) 1.11685 -0.49285 63 C 9 S Ryd( 3S) 0.00127 1.11977 64 C 9 S Ryd( 4S) 0.00001 4.12125 65 C 9 px Val( 2p) 1.22763 -0.31223 66 C 9 px Ryd( 3p) 0.00311 0.49789 67 C 9 py Val( 2p) 0.83434 -0.28193 68 C 9 py Ryd( 3p) 0.00337 0.40787 69 C 9 pz Val( 2p) 1.29235 -0.31811 70 C 9 pz Ryd( 3p) 0.00319 0.51969 71 C 9 dxy Ryd( 3d) 0.00061 1.94331 72 C 9 dxz Ryd( 3d) 0.00044 2.01449 73 C 9 dyz Ryd( 3d) 0.00064 2.15443 74 C 9 dx2y2 Ryd( 3d) 0.00112 2.18771 75 C 9 dz2 Ryd( 3d) 0.00091 2.16085 76 H 10 S Val( 1S) 0.72825 -0.10604 77 H 10 S Ryd( 2S) 0.00051 0.46552 78 H 10 px Ryd( 2p) 0.00008 2.21761 79 H 10 py Ryd( 2p) 0.00017 2.23975 80 H 10 pz Ryd( 2p) 0.00026 2.60678 81 H 11 S Val( 1S) 0.72826 -0.10600 82 H 11 S Ryd( 2S) 0.00051 0.46554 83 H 11 px Ryd( 2p) 0.00040 2.81889 84 H 11 py Ryd( 2p) 0.00005 2.08604 85 H 11 pz Ryd( 2p) 0.00006 2.15937 86 H 12 S Val( 1S) 0.72216 -0.10117 87 H 12 S Ryd( 2S) 0.00046 0.46222 88 H 12 px Ryd( 2p) 0.00008 2.21819 89 H 12 py Ryd( 2p) 0.00017 2.26615 90 H 12 pz Ryd( 2p) 0.00025 2.59413 91 N 13 S Cor( 1S) 1.99950 -14.50010 92 N 13 S Val( 2S) 1.25952 -0.83728 93 N 13 S Ryd( 3S) 0.00071 1.53825 94 N 13 S Ryd( 4S) 0.00001 3.83143 95 N 13 px Val( 2p) 1.35165 -0.51526 96 N 13 px Ryd( 3p) 0.00042 0.81936 97 N 13 py Val( 2p) 1.34159 -0.51558 98 N 13 py Ryd( 3p) 0.00042 0.79358 99 N 13 pz Val( 2p) 1.33038 -0.51361 100 N 13 pz Ryd( 3p) 0.00032 0.77914 101 N 13 dxy Ryd( 3d) 0.00085 1.84479 102 N 13 dxz Ryd( 3d) 0.00083 1.83646 103 N 13 dyz Ryd( 3d) 0.00095 1.97170 104 N 13 dx2y2 Ryd( 3d) 0.00099 2.08202 105 N 13 dz2 Ryd( 3d) 0.00092 2.01346 106 C 14 S Cor( 1S) 1.99915 -10.34207 107 C 14 S Val( 2S) 1.05531 -0.47727 108 C 14 S Ryd( 3S) 0.00201 1.23114 109 C 14 S Ryd( 4S) 0.00004 4.18097 110 C 14 px Val( 2p) 1.24103 -0.34103 111 C 14 px Ryd( 3p) 0.00350 0.61699 112 C 14 py Val( 2p) 1.05659 -0.32193 113 C 14 py Ryd( 3p) 0.00333 0.49547 114 C 14 pz Val( 2p) 0.98961 -0.31909 115 C 14 pz Ryd( 3p) 0.00264 0.50842 116 C 14 dxy Ryd( 3d) 0.00062 1.93284 117 C 14 dxz Ryd( 3d) 0.00067 1.91343 118 C 14 dyz Ryd( 3d) 0.00106 2.05802 119 C 14 dx2y2 Ryd( 3d) 0.00103 2.25095 120 C 14 dz2 Ryd( 3d) 0.00100 2.09227 121 H 15 S Val( 1S) 0.68972 -0.10785 122 H 15 S Ryd( 2S) 0.00091 0.44769 123 H 15 px Ryd( 2p) 0.00040 2.79476 124 H 15 py Ryd( 2p) 0.00007 2.18474 125 H 15 pz Ryd( 2p) 0.00005 2.15085 126 H 16 S Val( 1S) 0.68975 -0.10790 127 H 16 S Ryd( 2S) 0.00091 0.44786 128 H 16 px Ryd( 2p) 0.00008 2.25491 129 H 16 py Ryd( 2p) 0.00013 2.31985 130 H 16 pz Ryd( 2p) 0.00031 2.55591 131 C 17 S Cor( 1S) 1.99940 -10.27354 132 C 17 S Val( 2S) 0.83806 -0.32315 133 C 17 S Ryd( 3S) 0.00738 0.93424 134 C 17 S Ryd( 4S) 0.00029 3.48962 135 C 17 px Val( 2p) 0.96014 -0.26068 136 C 17 px Ryd( 3p) 0.00388 0.49299 137 C 17 py Val( 2p) 0.98861 -0.13757 138 C 17 py Ryd( 3p) 0.01722 0.57510 139 C 17 pz Val( 2p) 0.97194 -0.27781 140 C 17 pz Ryd( 3p) 0.00235 0.50118 141 C 17 dxy Ryd( 3d) 0.00059 2.39022 142 C 17 dxz Ryd( 3d) 0.00007 1.66619 143 C 17 dyz Ryd( 3d) 0.00058 2.15600 144 C 17 dx2y2 Ryd( 3d) 0.00065 2.50656 145 C 17 dz2 Ryd( 3d) 0.00017 1.95214 146 N 18 S Cor( 1S) 1.99966 -14.24952 147 N 18 S Val( 2S) 1.59681 -0.75084 148 N 18 S Ryd( 3S) 0.00415 1.73393 149 N 18 S Ryd( 4S) 0.00000 3.91897 150 N 18 px Val( 2p) 1.09419 -0.30827 151 N 18 px Ryd( 3p) 0.00054 0.65047 152 N 18 py Val( 2p) 1.46015 -0.33634 153 N 18 py Ryd( 3p) 0.00188 0.64315 154 N 18 pz Val( 2p) 1.01469 -0.30316 155 N 18 pz Ryd( 3p) 0.00029 0.65012 156 N 18 dxy Ryd( 3d) 0.00421 1.90030 157 N 18 dxz Ryd( 3d) 0.00042 1.59372 158 N 18 dyz Ryd( 3d) 0.00373 1.70226 159 N 18 dx2y2 Ryd( 3d) 0.00414 2.01289 160 N 18 dz2 Ryd( 3d) 0.00138 1.78207 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48859 1.99946 4.47446 0.01468 6.48859 H 2 0.26951 0.00000 0.72948 0.00101 0.73049 H 3 0.28208 0.00000 0.71679 0.00113 0.71792 H 4 0.27374 0.00000 0.72528 0.00098 0.72626 C 5 -0.48849 1.99946 4.47436 0.01468 6.48849 H 6 0.28202 0.00000 0.71685 0.00113 0.71798 H 7 0.26947 0.00000 0.72952 0.00101 0.73053 H 8 0.27375 0.00000 0.72528 0.00098 0.72625 C 9 -0.48532 1.99946 4.47117 0.01468 6.48532 H 10 0.27074 0.00000 0.72825 0.00102 0.72926 H 11 0.27073 0.00000 0.72826 0.00102 0.72927 H 12 0.27688 0.00000 0.72216 0.00096 0.72312 N 13 -0.28904 1.99950 5.28314 0.00641 7.28904 C 14 -0.35758 1.99915 4.34254 0.01589 6.35758 H 15 0.30886 0.00000 0.68972 0.00143 0.69114 H 16 0.30882 0.00000 0.68975 0.00143 0.69118 C 17 0.20866 1.99940 3.75875 0.03319 5.79134 N 18 -0.18623 1.99966 5.16584 0.02074 7.18623 ======================================================================= * 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( 0.73) H 3 1S( 0.72) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 6 1S( 0.72) H 7 1S( 0.73) H 8 1S( 0.73) 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) N 13 [core]2S( 1.26)2p( 4.02) 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 53.68732 0.31268 7 19 0 1 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99606 ( 99.972% of 14) Valence Lewis 39.69126 ( 99.228% of 40) ================== ============================ Total Lewis 53.68732 ( 99.421% of 54) ----------------------------------------------------- Valence non-Lewis 0.23958 ( 0.444% of 54) Rydberg non-Lewis 0.07310 ( 0.135% of 54) ================== ============================ Total non-Lewis 0.31268 ( 0.579% of 54) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99102) BD ( 1) C 1 - H 2 ( 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 0.8568 -0.0049 -0.0094 0.0128 -0.0274 0.0240 -0.0026 -0.0051 -0.0001 0.0194 -0.0110 ( 36.52%) 0.6043* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0228 -0.0021 -0.0037 2. (1.98996) BD ( 1) C 1 - H 3 ( 64.14%) 0.8009* C 1 s( 26.90%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 -0.3027 0.0144 0.7988 -0.0030 -0.0033 0.0236 -0.0142 0.0013 -0.0037 -0.0130 -0.0111 ( 35.86%) 0.5988* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0061 -0.0223 -0.0037 3. (1.98974) BD ( 1) C 1 - H 4 ( 63.66%) 0.7979* C 1 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 -0.2925 0.0135 -0.4428 0.0204 0.6724 0.0102 0.0087 -0.0110 -0.0166 -0.0037 0.0057 ( 36.34%) 0.6028* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0057 0.0087 -0.0207 4. (1.98448) BD ( 1) C 1 - N 13 ( 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 -0.2955 -0.0141 -0.4049 -0.0193 -0.7370 -0.0313 0.0109 0.0194 0.0266 -0.0035 0.0217 ( 66.88%) 0.8178* N 13 s( 25.35%)p 2.94( 74.61%)d 0.00( 0.03%) 0.0000 0.5035 -0.0013 -0.0001 0.2907 -0.0011 0.3998 -0.0010 0.7084 0.0008 0.0051 0.0086 0.0114 -0.0016 0.0084 5. (1.98995) BD ( 1) C 5 - H 6 ( 64.14%) 0.8008* C 5 s( 26.90%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 -0.2728 -0.0227 0.8094 -0.0161 0.0129 0.0010 -0.0082 -0.0001 0.0005 -0.0179 -0.0110 ( 35.86%) 0.5989* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0115 -0.0204 -0.0003 6. (1.99102) BD ( 1) C 5 - H 7 ( 63.48%) 0.7967* C 5 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 -0.4054 0.0060 -0.7097 0.0123 0.0039 0.0066 0.0163 -0.0043 0.0137 ( 36.52%) 0.6043* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0116 0.0101 0.0174 7. (1.98975) BD ( 1) C 5 - H 8 ( 63.66%) 0.7979* C 5 s( 26.51%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 -0.2432 -0.0224 -0.4235 0.0076 0.7036 -0.0119 0.0035 -0.0059 -0.0168 -0.0049 0.0130 ( 36.34%) 0.6028* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0109 0.0105 -0.0175 8. (1.98447) BD ( 1) C 5 - N 13 ( 33.12%) 0.5755* C 5 s( 20.23%)p 3.94( 79.61%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 -0.8912 -0.0394 -0.0145 0.0004 0.0099 -0.0015 -0.0012 0.0009 0.0002 -0.0356 0.0205 ( 66.88%) 0.8178* N 13 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 0.0085 0.0005 -0.0014 -0.0016 -0.0002 -0.0006 0.0002 -0.0151 0.0087 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 -0.2970 0.0138 -0.3711 -0.0205 -0.7128 0.0126 0.0057 0.0131 0.0116 0.0009 0.0138 ( 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. (1.99103) BD ( 1) C 9 - H 11 ( 63.55%) 0.7972* C 9 s( 26.48%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 0.8559 -0.0052 0.0369 -0.0272 -0.0039 0.0010 0.0058 -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 0.0038 -0.0003 11. (1.98974) BD ( 1) C 9 - H 12 ( 63.82%) 0.7989* C 9 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 0.5148 0.0023 -0.0004 -0.2894 0.0146 -0.3991 -0.0174 0.7005 -0.0137 0.0059 -0.0125 -0.0124 0.0004 0.0128 ( 36.18%) 0.6015* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0056 0.0143 -0.0174 12. (1.98350) BD ( 1) C 9 - N 13 ( 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 0.3065 0.0147 -0.8348 -0.0351 -0.0180 -0.0038 0.0228 0.0008 -0.0012 0.0270 0.0202 ( 66.64%) 0.8163* N 13 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 -0.5022 -0.0001 0.0000 -0.3005 0.0023 0.8103 -0.0001 0.0227 -0.0037 0.0105 0.0010 -0.0013 0.0116 0.0086 13. (1.97746) BD ( 1) N 13 - C 14 ( 64.52%) 0.8033* N 13 s( 24.08%)p 3.15( 75.89%)d 0.00( 0.04%) 0.0000 0.4907 -0.0010 0.0003 0.2805 0.0023 0.4277 -0.0031 -0.7051 -0.0020 0.0053 -0.0088 -0.0133 -0.0022 0.0094 ( 35.48%) 0.5956* C 14 s( 20.81%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 0.4557 -0.0205 0.0000 -0.3071 -0.0082 -0.3983 -0.0173 0.7325 0.0236 0.0092 -0.0203 -0.0224 -0.0018 0.0203 14. (1.97041) BD ( 1) C 14 - H 15 ( 65.40%) 0.8087* C 14 s( 26.12%)p 2.83( 73.84%)d 0.00( 0.05%) -0.0003 0.5110 0.0071 -0.0006 0.8579 -0.0095 -0.0287 0.0032 0.0277 -0.0250 0.0009 0.0034 0.0003 0.0176 -0.0117 ( 34.60%) 0.5882* H 15 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 -0.0235 0.0001 0.0023 15. (1.97038) BD ( 1) C 14 - H 16 ( 65.40%) 0.8087* C 14 s( 26.11%)p 2.83( 73.85%)d 0.00( 0.05%) -0.0003 0.5109 0.0071 -0.0006 -0.2970 0.0221 -0.4358 0.0143 -0.6779 -0.0058 0.0063 0.0128 0.0135 -0.0015 0.0082 ( 34.60%) 0.5883* H 16 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 0.0059 0.0105 0.0203 16. (1.98885) 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 -0.2825 0.0066 0.8057 0.0061 -0.0025 -0.0142 -0.0151 -0.0002 0.0022 -0.0167 -0.0133 ( 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 0.2161 0.0045 -0.6570 0.0088 0.0255 -0.0124 -0.0091 0.0004 -0.0037 -0.0146 -0.0093 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 -0.2418 -0.0192 0.6765 0.0618 0.0052 -0.0042 -0.0088 -0.0006 0.0002 -0.0105 -0.0076 ( 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 0.2303 0.0030 -0.7008 -0.0076 0.0274 -0.0005 -0.0311 0.0008 -0.0033 -0.0417 -0.0298 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 0.8167 -0.0130 0.2880 -0.0046 0.4993 -0.0079 0.0150 -0.0026 0.0114 -0.0135 0.0019 ( 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 0.8153 0.0117 0.2875 0.0041 0.4984 0.0071 -0.0437 0.0119 -0.0295 0.0337 0.0021 19. (1.96826) 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 0.0158 0.0026 -0.4763 0.0114 -0.1497 0.0016 0.8654 -0.0195 -0.0079 -0.0070 0.0161 0.0063 0.0008 ( 50.64%) 0.7116* N 18 s( 0.03%)p99.99( 99.57%)d15.40( 0.40%) 0.0000 -0.0160 0.0026 -0.0004 -0.4792 -0.0078 -0.1392 -0.0010 0.8640 0.0133 0.0263 0.0161 -0.0526 -0.0178 0.0030 20. (1.99945) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0002 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 -0.0003 0.0000 0.0000 0.0000 0.0000 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. (1.99950) CR ( 1) N 13 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 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 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99940) CR ( 1) C 17 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 26. (1.99965) CR ( 1) N 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0000 -0.0002 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.96784) LP ( 1) N 18 s( 54.91%)p 0.82( 45.03%)d 0.00( 0.07%) -0.0007 0.7407 0.0204 -0.0002 -0.2197 0.0099 0.6334 -0.0255 -0.0061 -0.0016 0.0134 -0.0007 0.0009 0.0176 0.0130 28. (0.00309) RY*( 1) C 1 s( 0.07%)p99.99( 91.06%)d99.99( 8.87%) 0.0000 -0.0007 0.0263 -0.0017 -0.0198 -0.8896 0.0038 0.1907 0.0045 0.2871 0.0965 0.1737 -0.0469 0.1847 -0.1137 29. (0.00283) RY*( 2) C 1 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 -0.0015 0.0066 -0.0035 0.0001 -0.0305 -0.0195 -0.8312 0.0120 0.4669 0.0155 0.0007 0.1582 -0.1210 -0.2230 30. (0.00148) RY*( 3) C 1 s( 59.56%)p 0.65( 38.84%)d 0.03( 1.60%) 0.0000 -0.0069 0.7717 0.0035 -0.0152 0.2376 -0.0219 0.2716 -0.0381 0.5060 0.0283 0.0480 0.0612 -0.0196 0.0935 31. (0.00029) RY*( 4) C 1 s( 37.65%)p 1.56( 58.67%)d 0.10( 3.68%) 0.0000 0.0167 0.5871 0.1777 0.0122 -0.2620 0.0156 -0.3457 0.0293 -0.6303 0.0354 0.0810 0.1279 0.0008 0.1123 32. (0.00003) RY*( 5) C 1 s( 3.00%)p 1.12( 3.36%)d31.23( 93.64%) 33. (0.00001) RY*( 6) C 1 s( 0.00%)p 1.00( 1.43%)d69.08( 98.57%) 34. (0.00001) RY*( 7) C 1 s( 0.80%)p 4.07( 3.24%)d99.99( 95.97%) 35. (0.00001) RY*( 8) C 1 s( 1.65%)p 2.57( 4.24%)d57.18( 94.12%) 36. (0.00002) RY*( 9) C 1 s( 3.45%)p 1.78( 6.14%)d26.25( 90.42%) 37. (0.00000) RY*(10) C 1 s( 93.80%)p 0.03( 2.35%)d 0.04( 3.84%) 38. (0.00050) RY*( 1) H 2 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 0.0394 0.0098 0.0115 39. (0.00005) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 40. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 41. (0.00000) RY*( 4) H 2 s( 0.23%)p99.99( 99.77%) 42. (0.00062) RY*( 1) H 3 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 -0.0059 0.0044 0.0408 43. (0.00005) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 44. (0.00006) RY*( 3) H 3 s( 0.14%)p99.99( 99.86%) 45. (0.00001) RY*( 4) H 3 s( 0.09%)p99.99( 99.91%) 46. (0.00048) RY*( 1) H 4 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 -0.0070 -0.0117 0.0422 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( 91.05%)d99.99( 8.88%) 0.0000 -0.0007 0.0265 -0.0018 0.0011 -0.0279 0.0110 0.4888 0.0174 0.8188 0.1571 0.2400 0.0686 0.0230 0.0353 51. (0.00283) RY*( 2) C 5 s( 0.01%)p 1.00( 91.02%)d 0.10( 8.97%) 0.0000 -0.0015 0.0078 -0.0035 -0.0006 0.0198 -0.0198 -0.8171 0.0114 0.4916 -0.2455 0.1472 0.0500 -0.0272 -0.0674 52. (0.00149) RY*( 3) C 5 s( 59.59%)p 0.65( 38.81%)d 0.03( 1.60%) 0.0000 -0.0069 0.7719 0.0035 0.0464 -0.6202 -0.0001 -0.0304 -0.0003 -0.0206 0.0160 -0.0315 -0.0205 0.1040 -0.0593 53. (0.00029) RY*( 4) C 5 s( 37.62%)p 1.56( 58.71%)d 0.10( 3.67%) 0.0000 0.0168 0.5868 0.1776 -0.0354 0.7652 -0.0011 0.0174 0.0001 -0.0013 0.0135 -0.0218 0.0171 0.1672 -0.0884 54. (0.00002) RY*( 5) C 5 s( 1.53%)p 5.48( 8.41%)d58.71( 90.06%) 55. (0.00002) RY*( 6) C 5 s( 0.14%)p58.17( 8.04%)d99.99( 91.82%) 56. (0.00001) RY*( 7) C 5 s( 0.08%)p 9.18( 0.77%)d99.99( 99.15%) 57. (0.00002) RY*( 8) C 5 s( 6.41%)p 0.07( 0.44%)d14.53( 93.15%) 58. (0.00001) RY*( 9) C 5 s( 0.98%)p 0.75( 0.73%)d99.90( 98.28%) 59. (0.00000) RY*(10) C 5 s( 93.54%)p 0.03( 2.37%)d 0.04( 4.10%) 60. (0.00062) RY*( 1) H 6 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 -0.0333 -0.0052 0.0240 61. (0.00006) RY*( 2) H 6 s( 0.09%)p99.99( 99.91%) 62. (0.00005) RY*( 3) H 6 s( 0.05%)p99.99( 99.95%) 63. (0.00001) RY*( 4) H 6 s( 0.09%)p99.99( 99.91%) 64. (0.00050) RY*( 1) H 7 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0270 -0.0141 -0.0292 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. (0.00048) RY*( 1) H 8 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 -0.0264 -0.0185 0.0303 69. (0.00005) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 70. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 8 s( 0.25%)p99.99( 99.75%) 72. (0.00310) RY*( 1) C 9 s( 0.00%)p 1.00( 91.10%)d 0.10( 8.89%) 0.0000 0.0025 0.0057 -0.0008 0.0098 0.4279 0.0064 0.1868 -0.0202 -0.8322 0.0920 0.0190 -0.2595 -0.1094 0.0282 73. (0.00303) RY*( 2) C 9 s( 0.00%)p 1.00( 90.34%)d 0.11( 9.66%) 0.0000 0.0000 0.0002 0.0000 -0.0170 -0.7815 -0.0060 -0.2775 -0.0101 -0.4640 -0.1743 0.0041 -0.1519 0.1948 -0.0722 74. (0.00137) RY*( 3) C 9 s( 61.04%)p 0.61( 37.08%)d 0.03( 1.88%) 0.0000 -0.0071 0.7812 0.0068 -0.0159 0.2083 0.0410 -0.5704 0.0022 -0.0097 -0.0724 -0.0066 -0.0106 -0.0970 -0.0634 75. (0.00027) RY*( 4) C 9 s( 36.54%)p 1.65( 60.47%)d 0.08( 2.99%) 0.0000 0.0170 0.5739 0.1892 0.0124 -0.2777 -0.0328 0.7247 -0.0013 0.0346 -0.0838 0.0049 -0.0215 -0.1234 -0.0844 76. (0.00002) RY*( 5) C 9 s( 2.01%)p 2.07( 4.15%)d46.72( 93.84%) 77. (0.00001) RY*( 6) C 9 s( 0.15%)p 0.59( 0.09%)d99.99( 99.77%) 78. (0.00001) RY*( 7) C 9 s( 0.14%)p63.05( 9.07%)d99.99( 90.79%) 79. (0.00001) RY*( 8) C 9 s( 3.08%)p 1.62( 5.00%)d29.88( 91.93%) 80. (0.00001) RY*( 9) C 9 s( 1.20%)p 0.60( 0.72%)d81.46( 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 -0.0159 -0.0372 -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 0.0401 -0.0168 0.0130 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 -0.0110 -0.0262 0.0321 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. (0.00075) RY*( 1) N 13 s( 72.21%)p 0.10( 6.87%)d 0.29( 20.91%) 0.0000 0.0011 0.8498 -0.0029 0.0003 0.1025 0.0038 -0.2412 -0.0025 -0.0075 -0.2258 -0.2087 0.3336 0.0531 -0.0225 95. (0.00075) RY*( 2) N 13 s( 0.03%)p99.99( 23.81%)d99.99( 76.15%) 0.0000 0.0000 0.0186 0.0000 -0.0057 -0.3964 -0.0019 -0.1464 -0.0035 -0.2439 -0.5202 0.4209 -0.0892 0.0060 0.5529 96. (0.00068) RY*( 3) N 13 s( 14.36%)p 0.02( 0.25%)d 5.95( 85.39%) 0.0000 0.0008 0.3783 0.0224 0.0041 -0.0239 -0.0015 0.0422 -0.0059 0.0107 0.3818 0.7658 -0.2132 0.0435 -0.2726 97. (0.00065) RY*( 4) N 13 s( 0.00%)p 1.00( 10.08%)d 8.92( 89.92%) 0.0000 0.0000 0.0019 0.0003 0.0133 0.2595 0.0047 0.0902 0.0081 0.1584 -0.4981 -0.0110 -0.4727 0.5986 -0.2631 98. (0.00061) RY*( 5) N 13 s( 5.12%)p 7.62( 39.03%)d10.90( 55.85%) 0.0000 0.0008 0.2234 -0.0362 -0.0079 -0.3063 0.0130 0.5017 0.0056 0.2110 -0.2817 -0.1355 -0.3068 -0.5692 -0.2064 99. (0.00057) RY*( 6) N 13 s( 6.26%)p 0.43( 2.70%)d14.55( 91.04%) 0.0000 0.0000 0.2492 0.0211 -0.0052 0.0791 -0.0133 -0.1323 0.0162 -0.0529 0.3765 -0.3154 -0.6644 -0.0086 0.4772 100. (0.00040) RY*( 7) N 13 s( 1.65%)p32.41( 53.56%)d27.10( 44.79%) 0.0000 0.0004 0.1152 -0.0570 0.0061 -0.4011 -0.0072 0.4803 -0.0058 0.3792 0.2232 -0.0685 0.2337 0.5004 0.2973 101. (0.00022) RY*( 8) N 13 s( 0.00%)p 1.00( 66.14%)d 0.51( 33.86%) 0.0000 0.0001 0.0008 0.0000 0.0076 -0.6611 0.0026 -0.2273 0.0046 -0.4155 0.1144 -0.2619 -0.1250 0.2318 -0.4331 102. (0.00020) RY*( 9) N 13 s( 0.92%)p99.99( 97.23%)d 2.00( 1.85%) 0.0000 0.0031 0.0956 0.0097 0.0010 0.2550 -0.0037 0.5976 0.0002 -0.7417 0.0147 -0.0329 0.0728 0.0910 0.0603 103. (0.00001) RY*(10) N 13 s( 99.44%)p 0.00( 0.45%)d 0.00( 0.11%) 104. (0.00384) RY*( 1) C 14 s( 0.00%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 0.0000 0.0003 0.0000 0.0265 0.7793 0.0093 0.2748 0.0162 0.4759 -0.0380 0.1283 0.0778 -0.1325 0.2196 105. (0.00324) RY*( 2) C 14 s( 0.73%)p99.99( 88.45%)d14.89( 10.83%) 0.0000 -0.0011 0.0801 0.0293 -0.0104 -0.3006 -0.0008 0.8906 0.0174 -0.0219 0.0064 -0.0949 0.2032 0.2126 0.1127 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 0.0108 -0.0156 0.1781 -0.0039 -0.0565 0.0279 -0.2597 -0.0795 -0.0519 0.0964 0.0006 -0.0172 107. (0.00064) RY*( 4) C 14 s( 1.69%)p30.71( 51.93%)d27.43( 46.38%) 0.0000 0.0128 0.1260 -0.0293 0.0011 -0.2824 0.0051 -0.2573 -0.0048 0.6110 -0.2326 0.0147 0.5886 0.2168 -0.1267 108. (0.00038) RY*( 5) C 14 s( 3.02%)p 4.69( 14.16%)d27.45( 82.82%) 0.0000 0.0055 0.1736 -0.0032 0.0141 -0.2077 0.0170 -0.0234 -0.0169 0.3116 0.7387 -0.2758 0.0134 -0.4414 0.1074 109. (0.00038) RY*( 6) C 14 s( 5.26%)p 4.68( 24.59%)d13.35( 70.16%) 0.0000 0.0072 0.2291 -0.0042 0.0050 -0.2388 0.0177 -0.0180 -0.0306 0.4327 -0.1896 0.0062 -0.7211 0.2401 0.2965 110. (0.00004) RY*( 7) C 14 s( 0.67%)p15.38( 10.29%)d99.99( 89.04%) 111. (0.00003) RY*( 8) C 14 s( 97.33%)p 0.00( 0.17%)d 0.03( 2.50%) 112. (0.00001) RY*( 9) C 14 s( 2.68%)p 0.88( 2.37%)d35.42( 94.95%) 113. (0.00001) RY*(10) C 14 s( 0.80%)p 8.82( 7.01%)d99.99( 92.19%) 114. (0.00094) RY*( 1) H 15 s( 97.98%)p 0.02( 2.02%) -0.0020 0.9898 0.0355 0.1377 0.0027 115. (0.00005) RY*( 2) H 15 s( 1.77%)p55.59( 98.23%) 116. (0.00005) RY*( 3) H 15 s( 0.02%)p99.99( 99.98%) 117. (0.00001) RY*( 4) H 15 s( 0.29%)p99.99( 99.71%) 118. (0.00094) RY*( 1) H 16 s( 97.98%)p 0.02( 2.02%) -0.0020 0.9898 -0.0790 0.0974 -0.0672 119. (0.00005) RY*( 2) H 16 s( 0.43%)p99.99( 99.57%) 120. (0.00005) RY*( 3) H 16 s( 1.35%)p72.86( 98.65%) 121. (0.00001) RY*( 4) H 16 s( 0.29%)p99.99( 99.71%) 122. (0.01850) RY*( 1) C 17 s( 17.98%)p 4.53( 81.40%)d 0.03( 0.63%) 0.0000 0.0440 0.4154 -0.0725 -0.0172 0.2918 0.0605 -0.8513 -0.0067 0.0138 -0.0373 0.0031 -0.0115 -0.0571 -0.0386 123. (0.00266) RY*( 2) C 17 s( 0.00%)p 1.00( 85.44%)d 0.17( 14.56%) 0.0000 0.0000 0.0002 0.0001 0.0193 0.7551 0.0068 0.2664 0.0118 0.4612 -0.2465 0.0460 -0.1848 0.2186 -0.0270 124. (0.00211) RY*( 3) C 17 s( 15.18%)p 5.23( 79.42%)d 0.36( 5.40%) 0.0000 -0.0184 0.3822 0.0735 0.0074 0.3607 0.0254 0.2924 -0.0268 -0.7597 -0.1032 -0.0347 0.1954 0.0515 -0.0360 125. (0.00086) RY*( 4) C 17 s( 67.51%)p 0.32( 21.75%)d 0.16( 10.75%) 0.0000 -0.0087 0.7566 0.3202 -0.0112 -0.2645 0.0304 0.2549 0.0007 0.2854 0.1598 0.0464 -0.2700 -0.0495 0.0664 126. (0.00009) RY*( 5) C 17 s( 66.83%)p 0.06( 4.04%)d 0.44( 29.13%) 127. (0.00002) RY*( 6) C 17 s( 18.06%)p 0.24( 4.28%)d 4.30( 77.65%) 128. (0.00002) RY*( 7) C 17 s( 7.14%)p 1.86( 13.28%)d11.14( 79.58%) 129. (0.00002) RY*( 8) C 17 s( 3.71%)p 0.12( 0.46%)d25.85( 95.83%) 130. (0.00001) RY*( 9) C 17 s( 2.91%)p 3.37( 9.80%)d30.01( 87.30%) 131. (0.00000) RY*(10) C 17 s( 0.62%)p 0.57( 0.35%)d99.99( 99.02%) 132. (0.00222) RY*( 1) N 18 s( 72.04%)p 0.38( 27.07%)d 0.01( 0.89%) 0.0000 0.0254 0.8482 0.0180 0.0126 -0.2309 -0.0341 0.4496 -0.0010 0.1184 0.0273 -0.0132 0.0368 0.0698 0.0414 133. (0.00016) RY*( 2) N 18 s( 21.23%)p 2.90( 61.55%)d 0.81( 17.22%) 0.0000 -0.0221 0.4450 -0.1177 0.0007 0.1390 -0.0033 -0.7451 0.0008 0.2026 -0.2437 -0.0186 0.0386 -0.2635 -0.2037 134. (0.00001) RY*( 3) N 18 s( 1.79%)p52.97( 94.91%)d 1.84( 3.30%) 135. (0.00002) RY*( 4) N 18 s( 5.35%)p14.72( 78.72%)d 2.98( 15.94%) 136. (0.00000) RY*( 5) N 18 s( 95.81%)p 0.04( 4.11%)d 0.00( 0.08%) 137. (0.00000) RY*( 6) N 18 s( 1.43%)p 4.38( 6.27%)d64.45( 92.30%) 138. (0.00000) RY*( 7) N 18 s( 0.04%)p40.06( 1.61%)d99.99( 98.35%) 139. (0.00000) RY*( 8) N 18 s( 0.09%)p68.50( 5.92%)d99.99( 93.99%) 140. (0.00001) RY*( 9) N 18 s( 1.32%)p10.94( 14.46%)d63.73( 84.21%) 141. (0.00000) RY*(10) N 18 s( 0.81%)p 8.25( 6.69%)d99.99( 92.50%) 142. (0.00443) BD*( 1) C 1 - H 2 ( 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 -0.8568 0.0049 0.0094 -0.0128 0.0274 -0.0240 0.0026 0.0051 0.0001 -0.0194 0.0110 ( 63.48%) -0.7968* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0228 0.0021 0.0037 143. (0.00556) BD*( 1) C 1 - H 3 ( 35.86%) 0.5988* C 1 s( 26.90%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 0.3027 -0.0144 -0.7988 0.0030 0.0033 -0.0236 0.0142 -0.0013 0.0037 0.0130 0.0111 ( 64.14%) -0.8009* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0061 0.0223 0.0037 144. (0.00412) BD*( 1) C 1 - H 4 ( 36.34%) 0.6028* C 1 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 0.2925 -0.0135 0.4428 -0.0204 -0.6724 -0.0102 -0.0087 0.0110 0.0166 0.0037 -0.0057 ( 63.66%) -0.7979* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0057 -0.0087 0.0207 145. (0.01787) BD*( 1) C 1 - N 13 ( 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 -0.2955 -0.0141 -0.4049 -0.0193 -0.7370 -0.0313 0.0109 0.0194 0.0266 -0.0035 0.0217 ( 33.12%) -0.5755* N 13 s( 25.35%)p 2.94( 74.61%)d 0.00( 0.03%) 0.0000 0.5035 -0.0013 -0.0001 0.2907 -0.0011 0.3998 -0.0010 0.7084 0.0008 0.0051 0.0086 0.0114 -0.0016 0.0084 146. (0.00557) BD*( 1) C 5 - H 6 ( 35.86%) 0.5989* C 5 s( 26.90%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 0.2728 0.0227 -0.8094 0.0161 -0.0129 -0.0010 0.0082 0.0001 -0.0005 0.0179 0.0110 ( 64.14%) -0.8008* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0115 0.0204 0.0003 147. (0.00444) 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 0.2585 0.0240 0.4054 -0.0060 0.7097 -0.0123 -0.0039 -0.0066 -0.0163 0.0043 -0.0137 ( 63.48%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0116 -0.0101 -0.0174 148. (0.00412) BD*( 1) C 5 - H 8 ( 36.34%) 0.6028* C 5 s( 26.51%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 0.2432 0.0224 0.4235 -0.0076 -0.7036 0.0119 -0.0035 0.0059 0.0168 0.0049 -0.0130 ( 63.66%) -0.7979* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0109 -0.0105 0.0175 149. (0.01786) BD*( 1) C 5 - N 13 ( 66.88%) 0.8178* C 5 s( 20.23%)p 3.94( 79.61%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 -0.8912 -0.0394 -0.0145 0.0004 0.0099 -0.0015 -0.0012 0.0009 0.0002 -0.0356 0.0205 ( 33.12%) -0.5755* N 13 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 0.0085 0.0005 -0.0014 -0.0016 -0.0002 -0.0006 0.0002 -0.0151 0.0087 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 0.2970 -0.0138 0.3711 0.0205 0.7128 -0.0126 -0.0057 -0.0131 -0.0116 -0.0009 -0.0138 ( 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( 26.48%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 -0.8559 0.0052 -0.0369 0.0272 0.0039 -0.0010 -0.0058 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 -0.0038 0.0003 152. (0.00406) BD*( 1) C 9 - H 12 ( 36.18%) 0.6015* C 9 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 -0.5148 -0.0023 0.0004 0.2894 -0.0146 0.3991 0.0174 -0.7005 0.0137 -0.0059 0.0125 0.0124 -0.0004 -0.0128 ( 63.82%) -0.7989* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0056 -0.0143 0.0174 153. (0.01631) BD*( 1) C 9 - N 13 ( 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 0.3065 0.0147 -0.8348 -0.0351 -0.0180 -0.0038 0.0228 0.0008 -0.0012 0.0270 0.0202 ( 33.36%) -0.5776* N 13 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 -0.5022 -0.0001 0.0000 -0.3005 0.0023 0.8103 -0.0001 0.0227 -0.0037 0.0105 0.0010 -0.0013 0.0116 0.0086 154. (0.04333) BD*( 1) N 13 - C 14 ( 35.48%) 0.5956* N 13 s( 24.08%)p 3.15( 75.89%)d 0.00( 0.04%) 0.0000 -0.4907 0.0010 -0.0003 -0.2805 -0.0023 -0.4277 0.0031 0.7051 0.0020 -0.0053 0.0088 0.0133 0.0022 -0.0094 ( 64.52%) -0.8033* C 14 s( 20.81%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 -0.4557 0.0205 0.0000 0.3071 0.0082 0.3983 0.0173 -0.7325 -0.0236 -0.0092 0.0203 0.0224 0.0018 -0.0203 155. (0.01270) BD*( 1) C 14 - H 15 ( 34.60%) 0.5882* C 14 s( 26.12%)p 2.83( 73.84%)d 0.00( 0.05%) 0.0003 -0.5110 -0.0071 0.0006 -0.8579 0.0095 0.0287 -0.0032 -0.0277 0.0250 -0.0009 -0.0034 -0.0003 -0.0176 0.0117 ( 65.40%) -0.8087* H 15 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 0.0235 -0.0001 -0.0023 156. (0.01270) BD*( 1) C 14 - H 16 ( 34.60%) 0.5883* C 14 s( 26.11%)p 2.83( 73.85%)d 0.00( 0.05%) 0.0003 -0.5109 -0.0071 0.0006 0.2970 -0.0221 0.4358 -0.0143 0.6779 0.0058 -0.0063 -0.0128 -0.0135 0.0015 -0.0082 ( 65.40%) -0.8087* H 16 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 -0.0059 -0.0105 -0.0203 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 0.2825 -0.0066 -0.8057 -0.0061 0.0025 0.0142 0.0151 0.0002 -0.0022 0.0167 0.0133 ( 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 -0.2161 -0.0045 0.6570 -0.0088 -0.0255 0.0124 0.0091 -0.0004 0.0037 0.0146 0.0093 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 -0.2418 -0.0192 0.6765 0.0618 0.0052 -0.0042 -0.0088 -0.0006 0.0002 -0.0105 -0.0076 ( 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 0.2303 0.0030 -0.7008 -0.0076 0.0274 -0.0005 -0.0311 0.0008 -0.0033 -0.0417 -0.0298 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 0.8167 -0.0130 0.2880 -0.0046 0.4993 -0.0079 0.0150 -0.0026 0.0114 -0.0135 0.0019 ( 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 0.8153 0.0117 0.2875 0.0041 0.4984 0.0071 -0.0437 0.0119 -0.0295 0.0337 0.0021 160. (0.01521) 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 0.0158 0.0026 -0.4763 0.0114 -0.1497 0.0016 0.8654 -0.0195 -0.0079 -0.0070 0.0161 0.0063 0.0008 ( 49.36%) -0.7026* N 18 s( 0.03%)p99.99( 99.57%)d15.40( 0.40%) 0.0000 -0.0160 0.0026 -0.0004 -0.4792 -0.0078 -0.1392 -0.0010 0.8640 0.0133 0.0263 0.0161 -0.0526 -0.0178 0.0030 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 ======================================================================================== 13. BD ( 1) N 13 - C 14 144.7 55.0 -- -- -- 34.6 232.8 1.4 17. BD ( 1) C 17 - N 18 90.8 109.0 89.9 109.5 1.0 87.9 288.2 1.5 18. BD ( 2) C 17 - N 18 90.8 109.0 60.0 19.4 90.0 60.0 19.4 90.0 19. BD ( 3) C 17 - N 18 90.8 109.0 150.0 17.7 89.9 150.0 16.1 89.2 27. LP ( 1) N 18 -- -- 90.7 109.0 -- -- -- -- 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 /149. BD*( 1) C 5 - N 13 2.59 0.77 0.040 2. BD ( 1) C 1 - H 3 /153. BD*( 1) C 9 - N 13 2.58 0.76 0.040 3. BD ( 1) C 1 - H 4 /154. BD*( 1) N 13 - C 14 3.00 0.74 0.042 4. BD ( 1) C 1 - N 13 / 50. RY*( 1) C 5 1.27 1.59 0.040 4. BD ( 1) C 1 - N 13 / 73. RY*( 2) C 9 0.93 1.60 0.035 4. BD ( 1) C 1 - N 13 /104. RY*( 1) C 14 1.22 1.81 0.042 4. BD ( 1) C 1 - N 13 /147. BD*( 1) C 5 - H 7 1.01 1.19 0.031 4. BD ( 1) C 1 - N 13 /149. BD*( 1) C 5 - N 13 0.64 0.96 0.022 4. BD ( 1) C 1 - N 13 /150. BD*( 1) C 9 - H 10 1.06 1.18 0.032 4. BD ( 1) C 1 - N 13 /153. BD*( 1) C 9 - N 13 0.71 0.96 0.023 4. BD ( 1) C 1 - N 13 /154. BD*( 1) N 13 - C 14 0.56 0.94 0.021 4. BD ( 1) C 1 - N 13 /156. BD*( 1) C 14 - H 16 0.98 1.17 0.030 5. BD ( 1) C 5 - H 6 /153. BD*( 1) C 9 - N 13 2.58 0.76 0.040 6. BD ( 1) C 5 - H 7 /145. BD*( 1) C 1 - N 13 2.59 0.77 0.040 7. BD ( 1) C 5 - H 8 /154. BD*( 1) N 13 - C 14 3.00 0.74 0.042 8. BD ( 1) C 5 - N 13 / 28. RY*( 1) C 1 1.27 1.59 0.040 8. BD ( 1) C 5 - N 13 / 73. RY*( 2) C 9 0.96 1.60 0.035 8. BD ( 1) C 5 - N 13 /104. RY*( 1) C 14 1.22 1.81 0.042 8. BD ( 1) C 5 - N 13 /142. BD*( 1) C 1 - H 2 1.01 1.19 0.031 8. BD ( 1) C 5 - N 13 /145. BD*( 1) C 1 - N 13 0.64 0.96 0.022 8. BD ( 1) C 5 - N 13 /151. BD*( 1) C 9 - H 11 1.06 1.18 0.032 8. BD ( 1) C 5 - N 13 /153. BD*( 1) C 9 - N 13 0.71 0.96 0.023 8. BD ( 1) C 5 - N 13 /154. BD*( 1) N 13 - C 14 0.56 0.94 0.021 8. BD ( 1) C 5 - N 13 /155. BD*( 1) C 14 - H 15 0.99 1.17 0.030 9. BD ( 1) C 9 - H 10 /145. BD*( 1) C 1 - N 13 2.55 0.77 0.040 10. BD ( 1) C 9 - H 11 /149. BD*( 1) C 5 - N 13 2.55 0.77 0.040 11. BD ( 1) C 9 - H 12 /154. BD*( 1) N 13 - C 14 2.64 0.74 0.040 12. BD ( 1) C 9 - N 13 / 29. RY*( 2) C 1 0.82 1.60 0.032 12. BD ( 1) C 9 - N 13 / 51. RY*( 2) C 5 0.82 1.60 0.032 12. BD ( 1) C 9 - N 13 /105. RY*( 2) C 14 1.13 1.57 0.038 12. BD ( 1) C 9 - N 13 /143. BD*( 1) C 1 - H 3 1.05 1.20 0.032 12. BD ( 1) C 9 - N 13 /145. BD*( 1) C 1 - N 13 0.68 0.97 0.023 12. BD ( 1) C 9 - N 13 /146. BD*( 1) C 5 - H 6 1.05 1.20 0.032 12. BD ( 1) C 9 - N 13 /149. BD*( 1) C 5 - N 13 0.68 0.97 0.023 12. BD ( 1) C 9 - N 13 /154. BD*( 1) N 13 - C 14 0.71 0.94 0.023 12. BD ( 1) C 9 - N 13 /157. BD*( 1) C 14 - C 17 1.59 1.18 0.039 13. BD ( 1) N 13 - C 14 / 29. RY*( 2) C 1 0.86 1.60 0.033 13. BD ( 1) N 13 - C 14 / 51. RY*( 2) C 5 0.85 1.60 0.033 13. BD ( 1) N 13 - C 14 / 72. RY*( 1) C 9 1.30 1.60 0.041 13. BD ( 1) N 13 - C 14 /124. RY*( 3) C 17 0.61 1.62 0.028 13. BD ( 1) N 13 - C 14 /144. BD*( 1) C 1 - H 4 0.95 1.19 0.030 13. BD ( 1) N 13 - C 14 /145. BD*( 1) C 1 - N 13 0.53 0.97 0.020 13. BD ( 1) N 13 - C 14 /148. BD*( 1) C 5 - H 8 0.95 1.19 0.030 13. BD ( 1) N 13 - C 14 /149. BD*( 1) C 5 - N 13 0.53 0.97 0.020 13. BD ( 1) N 13 - C 14 /152. BD*( 1) C 9 - H 12 0.97 1.19 0.031 13. BD ( 1) N 13 - C 14 /158. BD*( 1) C 17 - N 18 2.06 1.64 0.052 13. BD ( 1) N 13 - C 14 /160. BD*( 3) C 17 - N 18 2.08 0.85 0.038 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 /149. BD*( 1) C 5 - N 13 2.63 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 4.46 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 /145. BD*( 1) C 1 - N 13 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 /153. BD*( 1) C 9 - N 13 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 2.03 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 /154. BD*( 1) N 13 - 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) C 1 / 38. RY*( 1) H 2 0.53 10.76 0.068 20. CR ( 1) C 1 / 42. RY*( 1) H 3 0.62 10.81 0.073 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 0.62 10.81 0.073 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 0.54 10.76 0.068 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) N 13 / 30. RY*( 3) C 1 0.78 15.39 0.098 23. CR ( 1) N 13 / 52. RY*( 3) C 5 0.78 15.39 0.098 23. CR ( 1) N 13 / 74. RY*( 3) C 9 0.76 15.43 0.097 24. CR ( 1) C 14 /102. RY*( 9) N 13 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) C 1 - H 2 1.99102 -0.72198 149(v) 2. BD ( 1) C 1 - H 3 1.98996 -0.72014 153(v) 3. BD ( 1) C 1 - H 4 1.98974 -0.72132 154(v) 4. BD ( 1) C 1 - N 13 1.98448 -0.92016 50(v),104(v),150(v),147(v) 156(v),73(v),153(g),149(g) 154(g) 5. BD ( 1) C 5 - H 6 1.98995 -0.72017 153(v) 6. BD ( 1) C 5 - H 7 1.99102 -0.72201 145(v) 7. BD ( 1) C 5 - H 8 1.98975 -0.72135 154(v) 8. BD ( 1) C 5 - N 13 1.98447 -0.92018 28(v),104(v),151(v),142(v) 155(v),73(v),153(g),145(g) 154(g) 9. BD ( 1) C 9 - H 10 1.99104 -0.72679 145(v) 10. BD ( 1) C 9 - H 11 1.99103 -0.72680 149(v) 11. BD ( 1) C 9 - H 12 1.98974 -0.72525 154(v) 12. BD ( 1) C 9 - N 13 1.98350 -0.92282 157(v),105(v),143(v),146(v) 51(v),29(v),154(g),149(g) 145(g) 13. BD ( 1) N 13 - C 14 1.97746 -0.92409 160(v),158(v),72(v),152(v) 148(v),144(v),29(v),51(v) 124(v),149(g),145(g) 14. BD ( 1) C 14 - H 15 1.97041 -0.74004 159(v),158(v),149(v),123(v) 160(v),157(g) 15. BD ( 1) C 14 - H 16 1.97038 -0.74003 159(v),158(v),145(v),123(v) 160(v),157(g) 16. BD ( 1) C 14 - C 17 1.98885 -0.91563 158(g),132(v),153(v),155(g) 156(g) 17. BD ( 1) C 17 - N 18 1.99595 -1.21720 157(g),122(g),106(v) 18. BD ( 2) C 17 - N 18 1.98640 -0.50923 156(v),155(v) 19. BD ( 3) C 17 - N 18 1.96826 -0.50997 154(v),155(v),156(v),107(v) 20. CR ( 1) C 1 1.99945 -10.30163 42(v),46(v),38(v) 21. CR ( 1) C 5 1.99945 -10.30160 60(v),68(v),64(v) 22. CR ( 1) C 9 1.99946 -10.30707 90(v),82(v),86(v) 23. CR ( 1) N 13 1.99950 -14.50019 30(v),52(v),74(v) 24. CR ( 1) C 14 1.99915 -10.34252 158(v),122(v),102(v),114(v) 118(v) 25. CR ( 1) C 17 1.99940 -10.27374 105(v),132(v),133(v),158(g) 26. CR ( 1) N 18 1.99965 -14.25140 122(v),157(v) 27. LP ( 1) N 18 1.96784 -0.68179 122(v),157(v),126(v) 28. RY*( 1) C 1 0.00309 0.66744 29. RY*( 2) C 1 0.00283 0.67224 30. RY*( 3) C 1 0.00148 0.89002 31. RY*( 4) C 1 0.00029 0.83130 32. RY*( 5) C 1 0.00003 2.03530 33. RY*( 6) C 1 0.00001 2.04212 34. RY*( 7) C 1 0.00001 1.86419 35. RY*( 8) C 1 0.00001 2.22008 36. RY*( 9) C 1 0.00002 2.03190 37. RY*( 10) C 1 0.00000 3.83709 38. RY*( 1) H 2 0.00050 0.46289 39. RY*( 2) H 2 0.00005 2.16299 40. RY*( 3) H 2 0.00005 2.14788 41. RY*( 4) H 2 0.00000 2.76595 42. RY*( 1) H 3 0.00062 0.50560 43. RY*( 2) H 3 0.00005 2.16427 44. RY*( 3) H 3 0.00006 2.18618 45. RY*( 4) H 3 0.00001 2.75516 46. RY*( 1) H 4 0.00048 0.46257 47. RY*( 2) H 4 0.00005 2.15273 48. RY*( 3) H 4 0.00005 2.15983 49. RY*( 4) H 4 0.00000 2.76647 50. RY*( 1) C 5 0.00309 0.66745 51. RY*( 2) C 5 0.00283 0.67225 52. RY*( 3) C 5 0.00149 0.89061 53. RY*( 4) C 5 0.00029 0.83085 54. RY*( 5) C 5 0.00002 1.91194 55. RY*( 6) C 5 0.00002 1.86684 56. RY*( 7) C 5 0.00001 2.15256 57. RY*( 8) C 5 0.00002 2.14452 58. RY*( 9) C 5 0.00001 2.12109 59. RY*( 10) C 5 0.00000 3.83402 60. RY*( 1) H 6 0.00062 0.50573 61. RY*( 2) H 6 0.00006 2.18213 62. RY*( 3) H 6 0.00005 2.16889 63. RY*( 4) H 6 0.00001 2.75498 64. RY*( 1) H 7 0.00050 0.46296 65. RY*( 2) H 7 0.00005 2.14655 66. RY*( 3) H 7 0.00005 2.16417 67. RY*( 4) H 7 0.00000 2.76583 68. RY*( 1) H 8 0.00048 0.46253 69. RY*( 2) H 8 0.00005 2.14641 70. RY*( 3) H 8 0.00005 2.16627 71. RY*( 4) H 8 0.00000 2.76639 72. RY*( 1) C 9 0.00310 0.67162 73. RY*( 2) C 9 0.00303 0.67765 74. RY*( 3) C 9 0.00137 0.93110 75. RY*( 4) C 9 0.00027 0.82968 76. RY*( 5) C 9 0.00002 1.90784 77. RY*( 6) C 9 0.00001 2.01907 78. RY*( 7) C 9 0.00001 1.99502 79. RY*( 8) C 9 0.00001 2.07770 80. RY*( 9) C 9 0.00001 2.12250 81. RY*( 10) C 9 0.00000 3.86299 82. RY*( 1) H 10 0.00051 0.46159 83. RY*( 2) H 10 0.00005 2.15248 84. RY*( 3) H 10 0.00005 2.15313 85. RY*( 4) H 10 0.00000 2.75743 86. RY*( 1) H 11 0.00051 0.46156 87. RY*( 2) H 11 0.00005 2.14671 88. RY*( 3) H 11 0.00006 2.15914 89. RY*( 4) H 11 0.00000 2.75741 90. RY*( 1) H 12 0.00046 0.45755 91. RY*( 2) H 12 0.00005 2.15772 92. RY*( 3) H 12 0.00005 2.15591 93. RY*( 4) H 12 0.00000 2.76446 94. RY*( 1) N 13 0.00075 1.51308 95. RY*( 2) N 13 0.00075 1.57162 96. RY*( 3) N 13 0.00068 1.71885 97. RY*( 4) N 13 0.00065 1.94778 98. RY*( 5) N 13 0.00061 1.73066 99. RY*( 6) N 13 0.00057 2.03446 100. RY*( 7) N 13 0.00040 1.26540 101. RY*( 8) N 13 0.00022 1.12460 102. RY*( 9) N 13 0.00020 0.77753 103. RY*( 10) N 13 0.00001 3.81912 104. RY*( 1) C 14 0.00384 0.88524 105. RY*( 2) C 14 0.00324 0.64920 106. RY*( 3) C 14 0.00182 1.19151 107. RY*( 4) C 14 0.00064 1.18640 108. RY*( 5) C 14 0.00038 1.72116 109. RY*( 6) C 14 0.00038 1.55578 110. RY*( 7) C 14 0.00004 1.99930 111. RY*( 8) C 14 0.00003 4.09611 112. RY*( 9) C 14 0.00001 1.98825 113. RY*( 10) C 14 0.00001 1.97972 114. RY*( 1) H 15 0.00094 0.47809 115. RY*( 2) H 15 0.00005 2.16019 116. RY*( 3) H 15 0.00005 2.18974 117. RY*( 4) H 15 0.00001 2.74343 118. RY*( 1) H 16 0.00094 0.47828 119. RY*( 2) H 16 0.00005 2.19143 120. RY*( 3) H 16 0.00005 2.15889 121. RY*( 4) H 16 0.00001 2.74334 122. RY*( 1) C 17 0.01850 0.52133 123. RY*( 2) C 17 0.00266 0.70686 124. RY*( 3) C 17 0.00211 0.69755 125. RY*( 4) C 17 0.00086 0.93540 126. RY*( 5) C 17 0.00009 3.80462 127. RY*( 6) C 17 0.00002 2.42229 128. RY*( 7) C 17 0.00002 2.02354 129. RY*( 8) C 17 0.00002 1.80130 130. RY*( 9) C 17 0.00001 2.11601 131. RY*( 10) C 17 0.00000 1.62280 132. RY*( 1) N 18 0.00222 1.54144 133. RY*( 2) N 18 0.00016 1.12173 134. RY*( 3) N 18 0.00001 0.68618 135. RY*( 4) N 18 0.00002 1.07152 136. RY*( 5) N 18 0.00000 3.81727 137. RY*( 6) N 18 0.00000 1.72115 138. RY*( 7) N 18 0.00000 1.57154 139. RY*( 8) N 18 0.00000 1.60553 140. RY*( 9) N 18 0.00001 1.79638 141. RY*( 10) N 18 0.00000 1.63976 142. BD*( 1) C 1 - H 2 0.00443 0.26687 143. BD*( 1) C 1 - H 3 0.00556 0.27680 144. BD*( 1) C 1 - H 4 0.00412 0.26940 145. BD*( 1) C 1 - N 13 0.01787 0.04444 146. BD*( 1) C 5 - H 6 0.00557 0.27685 147. BD*( 1) C 5 - H 7 0.00444 0.26684 148. BD*( 1) C 5 - H 8 0.00412 0.26943 149. BD*( 1) C 5 - N 13 0.01786 0.04451 150. BD*( 1) C 9 - H 10 0.00470 0.26289 151. BD*( 1) C 9 - H 11 0.00470 0.26297 152. BD*( 1) C 9 - H 12 0.00406 0.26667 153. BD*( 1) C 9 - N 13 0.01631 0.04342 154. BD*( 1) N 13 - C 14 0.04333 0.01922 155. BD*( 1) C 14 - H 15 0.01270 0.24911 156. BD*( 1) C 14 - H 16 0.01270 0.24907 157. BD*( 1) C 14 - C 17 0.02336 0.25339 158. BD*( 1) C 17 - N 18 0.00989 0.71762 159. BD*( 2) C 17 - N 18 0.02867 -0.07053 160. BD*( 3) C 17 - N 18 0.01521 -0.07048 ------------------------------- Total Lewis 53.68732 ( 99.4210%) Valence non-Lewis 0.23958 ( 0.4437%) Rydberg non-Lewis 0.07310 ( 0.1354%) ------------------------------- Total unit 1 54.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-14-33-2\SP\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\21-J an-2013\0\\# b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity\ \CN1\\1,1\C,0,3.407354,-2.883952,1.267684\H,0,4.497728,-2.884807,1.253 209\H,0,3.030524,-1.861601,1.283836\H,0,3.04398,-3.433472,2.135765\C,0 ,1.387021,-3.598264,0.030051\H,0,1.018153,-2.573101,0.048206\H,0,1.036 429,-4.110888,-0.86629\H,0,1.057985,-4.133351,0.920544\C,0,3.425041,-4 .994513,-0.016598\H,0,3.05521,-5.487553,-0.916107\H,0,4.515136,-4.9705 59,-0.018571\H,0,3.066121,-5.518957,0.868654\N,0,2.90067,-3.577273,0.0 20892\C,0,3.407239,-2.85465,-1.224594\H,0,4.500079,-2.89244,-1.211387\ H,0,3.047371,-3.404436,-2.098722\C,0,2.946916,-1.470003,-1.270316\N,0, 2.570142,-0.373416,-1.286553\\Version=EM64L-G09RevC.01\HF=-306.3937683 \RMSD=4.411e-09\Dipole=0.3805623,-2.1486869,0.617066\Quadrupole=5.2334 081,22.9636812,-28.1970894,-43.3263222,-0.2863956,1.5962268\PG=C01 [X( C5H11N2)]\\@ CONTRAIWISE...CONTINUED TWEEDLEDEE, IF IT WAS SO, IT MIGHT BE, AND IF IT WERE SO, IT WOULD BE..... BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 1 minutes 24.3 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 17:19:53 2013.