Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4988. 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 12-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\N_(CH 3)3(CH2CN)\acc_N_cation_CN_OPT_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; -------------- opt_CN_Cat_NBO -------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -0.66698 0.01857 -0.00002 C 0.4683 -1.0019 0.00112 H 0.35385 -1.62936 -0.88711 H 0.35365 -1.62769 0.89052 C -1.97481 -0.73923 0.00049 H -2.02686 -1.36055 -0.89404 H -2.02696 -1.35935 0.89586 H -2.79157 -0.01786 -0.00001 C -0.58605 0.88811 1.23659 H 0.3623 1.42477 1.23217 H -0.65653 0.25232 2.1197 H -1.41761 1.59207 1.21471 C -0.58574 0.88566 -1.23823 H 0.3624 1.42269 -1.23431 H -0.65533 0.24809 -2.12015 H -1.41771 1.58918 -1.21818 C 1.77673 -0.35428 0.00053 N 2.80552 0.1808 -0.00029 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.666980 0.018570 -0.000023 2 6 0 0.468301 -1.001903 0.001119 3 1 0 0.353852 -1.629363 -0.887114 4 1 0 0.353648 -1.627693 0.890519 5 6 0 -1.974814 -0.739234 0.000492 6 1 0 -2.026864 -1.360550 -0.894043 7 1 0 -2.026961 -1.359346 0.895865 8 1 0 -2.791575 -0.017857 -0.000011 9 6 0 -0.586048 0.888108 1.236591 10 1 0 0.362295 1.424770 1.232172 11 1 0 -0.656529 0.252322 2.119704 12 1 0 -1.417613 1.592068 1.214711 13 6 0 -0.585739 0.885657 -1.238228 14 1 0 0.362401 1.422689 -1.234314 15 1 0 -0.655333 0.248091 -2.120150 16 1 0 -1.417707 1.589180 -1.218176 17 6 0 1.776731 -0.354283 0.000527 18 7 0 2.805523 0.180803 -0.000288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.526509 0.000000 3 H 2.131833 1.093510 0.000000 4 H 2.131884 1.093522 1.777634 0.000000 5 C 1.511522 2.457195 2.646292 2.646364 0.000000 6 H 2.133197 2.675031 2.395854 2.987116 1.090384 7 H 2.133264 2.674821 2.986669 2.395691 1.090390 8 H 2.124907 3.405164 3.643846 3.643768 1.089717 9 C 1.513889 2.492024 3.425084 2.707776 2.470800 10 H 2.134270 2.723136 3.717415 3.071536 3.414971 11 H 2.132602 2.706792 3.688166 2.462887 2.685539 12 H 2.124835 3.429017 4.234781 3.689082 2.686962 13 C 1.513800 2.491960 2.707663 3.425046 2.470674 14 H 2.134162 2.723262 3.071749 3.717503 3.414855 15 H 2.132546 2.706441 2.462451 3.687918 2.685697 16 H 2.124689 3.428909 3.688772 4.234686 2.686454 17 C 2.471991 1.459931 2.106732 2.106852 3.771243 18 N 3.476291 2.619427 3.173933 3.174254 4.868069 6 7 8 9 10 6 H 0.000000 7 H 1.789908 0.000000 8 H 1.785190 1.785167 0.000000 9 C 3.416433 2.691351 2.685946 0.000000 10 H 4.241094 3.684148 3.680536 1.089670 0.000000 11 H 3.682641 2.444041 3.020697 1.090449 1.788952 12 H 3.679128 3.030480 2.440323 1.089742 1.787839 13 C 2.690864 3.416359 2.686118 2.474820 2.700423 14 H 3.683855 4.241041 3.680522 2.700131 2.466487 15 H 2.443801 3.682603 3.021464 3.417914 3.695701 16 H 3.029363 3.678881 2.440083 2.684965 3.033091 17 C 4.034868 4.034829 4.580676 2.941787 2.585073 18 N 5.150391 5.150539 5.600623 3.678710 3.005957 11 12 13 14 15 11 H 0.000000 12 H 1.786947 0.000000 13 C 3.417870 2.684760 0.000000 14 H 3.695595 3.032304 1.089674 0.000000 15 H 4.239857 3.675411 1.090468 1.788901 0.000000 16 H 3.675326 2.432889 1.089732 1.787949 1.786978 17 C 3.283235 3.932728 2.941637 2.585109 3.282539 18 N 4.060208 4.615493 3.678312 3.005653 4.059048 16 17 18 16 H 0.000000 17 C 3.932774 0.000000 18 N 4.615458 1.159625 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.666980 -0.018570 0.000023 2 6 0 0.468301 1.001903 -0.001119 3 1 0 0.353852 1.629363 0.887114 4 1 0 0.353648 1.627693 -0.890519 5 6 0 -1.974814 0.739234 -0.000492 6 1 0 -2.026864 1.360550 0.894043 7 1 0 -2.026961 1.359346 -0.895865 8 1 0 -2.791575 0.017857 0.000011 9 6 0 -0.586048 -0.888108 -1.236591 10 1 0 0.362295 -1.424770 -1.232172 11 1 0 -0.656529 -0.252322 -2.119704 12 1 0 -1.417613 -1.592068 -1.214711 13 6 0 -0.585739 -0.885657 1.238228 14 1 0 0.362401 -1.422689 1.234314 15 1 0 -0.655333 -0.248091 2.120150 16 1 0 -1.417707 -1.589180 1.218176 17 6 0 1.776731 0.354283 -0.000527 18 7 0 2.805523 -0.180803 0.000288 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4766370 1.7564862 1.7397448 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9080591581 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393763793 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.66835 -14.51516 -10.47140 -10.42986 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40308 -1.21470 -1.07876 -0.97239 Alpha occ. eigenvalues -- -0.94006 -0.93740 -0.83532 -0.74401 -0.72367 Alpha occ. eigenvalues -- -0.71782 -0.66919 -0.65225 -0.61721 -0.60856 Alpha occ. eigenvalues -- -0.60033 -0.59333 -0.59177 -0.59113 -0.52555 Alpha occ. eigenvalues -- -0.50892 -0.50048 Alpha virt. eigenvalues -- -0.18184 -0.14119 -0.12381 -0.08298 -0.07807 Alpha virt. eigenvalues -- -0.07107 -0.06114 -0.04149 -0.03693 -0.03556 Alpha virt. eigenvalues -- -0.02095 -0.02024 -0.01672 0.00410 0.01290 Alpha virt. eigenvalues -- 0.02381 0.03357 0.03895 0.17188 0.27895 Alpha virt. eigenvalues -- 0.27956 0.28844 0.29391 0.34992 0.36062 Alpha virt. eigenvalues -- 0.39361 0.41893 0.44264 0.47143 0.49046 Alpha virt. eigenvalues -- 0.51999 0.52643 0.54754 0.57858 0.58817 Alpha virt. eigenvalues -- 0.60940 0.61921 0.63649 0.64203 0.66896 Alpha virt. eigenvalues -- 0.68197 0.68246 0.69545 0.71480 0.72654 Alpha virt. eigenvalues -- 0.73282 0.74515 0.77623 0.77823 0.80149 Alpha virt. eigenvalues -- 0.81856 0.82389 0.99770 1.02748 1.09798 Alpha virt. eigenvalues -- 1.24651 1.25277 1.26101 1.26316 1.29062 Alpha virt. eigenvalues -- 1.30683 1.34489 1.37106 1.45175 1.52357 Alpha virt. eigenvalues -- 1.55024 1.59998 1.60940 1.61387 1.63368 Alpha virt. eigenvalues -- 1.65757 1.66703 1.68699 1.68956 1.76404 Alpha virt. eigenvalues -- 1.77184 1.81553 1.82006 1.82652 1.83828 Alpha virt. eigenvalues -- 1.86020 1.86802 1.89079 1.89093 1.90519 Alpha virt. eigenvalues -- 1.90883 1.92033 1.94654 1.97163 2.07530 Alpha virt. eigenvalues -- 2.10269 2.11242 2.16824 2.20415 2.21349 Alpha virt. eigenvalues -- 2.31451 2.38770 2.40796 2.43286 2.43654 Alpha virt. eigenvalues -- 2.45537 2.46558 2.47905 2.49434 2.53348 Alpha virt. eigenvalues -- 2.61612 2.65557 2.67045 2.67450 2.71160 Alpha virt. eigenvalues -- 2.71241 2.73171 2.76830 2.80023 2.94405 Alpha virt. eigenvalues -- 2.99815 3.03124 3.03349 3.15000 3.19421 Alpha virt. eigenvalues -- 3.20223 3.21974 3.22346 3.23271 3.29897 Alpha virt. eigenvalues -- 3.31097 3.90477 3.97325 4.09728 4.30696 Alpha virt. eigenvalues -- 4.32286 4.33552 4.54451 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.66835 -14.51516 -10.47140 -10.42986 -10.42456 1 1 N 1S 0.99273 0.00000 -0.00008 -0.00003 -0.00001 2 2S 0.03465 0.00002 0.00001 0.00025 0.00011 3 2PX 0.00003 0.00002 0.00007 -0.00001 0.00000 4 2PY 0.00007 0.00001 -0.00002 0.00003 -0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 6 3S 0.00345 0.00001 0.00236 0.00069 0.00027 7 3PX -0.00004 -0.00001 0.00077 -0.00050 0.00001 8 3PY -0.00018 0.00008 0.00124 0.00027 -0.00015 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00046 10 4XX -0.00834 0.00001 -0.00019 -0.00030 0.00001 11 4YY -0.00834 0.00001 -0.00025 -0.00010 -0.00006 12 4ZZ -0.00833 0.00002 -0.00009 0.00003 -0.00013 13 4XY 0.00000 0.00001 -0.00020 0.00022 0.00001 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00034 16 2 C 1S -0.00002 0.00004 0.99318 0.00003 0.00001 17 2S -0.00010 -0.00007 0.05044 -0.00012 -0.00019 18 2PX -0.00019 0.00022 -0.00009 0.00013 0.00000 19 2PY -0.00016 -0.00012 -0.00079 -0.00004 0.00004 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00019 21 3S 0.00040 -0.00145 -0.02388 -0.00166 0.00081 22 3PX 0.00013 -0.00027 -0.00240 -0.00319 0.00006 23 3PY -0.00017 0.00017 0.00322 0.00120 -0.00041 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00182 25 4XX 0.00016 0.00045 -0.00874 0.00002 -0.00006 26 4YY 0.00012 0.00016 -0.00864 -0.00008 -0.00003 27 4ZZ -0.00001 0.00006 -0.00849 -0.00006 -0.00005 28 4XY 0.00015 -0.00022 -0.00008 0.00006 0.00002 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00006 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00008 31 3 H 1S -0.00003 0.00004 0.00017 -0.00008 0.00016 32 2S -0.00003 0.00008 0.00256 -0.00040 0.00081 33 3PX 0.00003 0.00000 0.00001 0.00012 0.00001 34 3PY 0.00005 0.00000 -0.00001 -0.00003 -0.00005 35 3PZ 0.00001 0.00000 0.00019 0.00003 0.00000 36 4 H 1S -0.00003 0.00004 0.00017 -0.00008 -0.00020 37 2S -0.00003 0.00008 0.00255 -0.00040 -0.00077 38 3PX 0.00003 0.00000 0.00001 0.00012 -0.00002 39 3PY 0.00005 0.00000 -0.00001 -0.00003 0.00008 40 3PZ -0.00001 0.00000 -0.00019 -0.00003 0.00004 41 5 C 1S -0.00001 0.00000 -0.00008 0.99301 0.00037 42 2S -0.00004 -0.00001 -0.00014 0.04999 -0.00016 43 2PX 0.00024 0.00000 -0.00007 0.00083 -0.00001 44 2PY -0.00014 0.00000 -0.00002 -0.00041 0.00003 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00014 46 3S -0.00008 -0.00002 0.00035 -0.01613 0.00071 47 3PX 0.00001 0.00000 0.00008 -0.00153 0.00012 48 3PY 0.00004 0.00001 0.00051 0.00048 -0.00039 49 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00151 50 4XX 0.00022 0.00000 0.00001 -0.00892 -0.00006 51 4YY 0.00007 0.00000 -0.00002 -0.00881 -0.00004 52 4ZZ 0.00001 0.00000 -0.00006 -0.00877 -0.00005 53 4XY -0.00013 0.00000 0.00008 0.00009 -0.00003 54 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00009 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 56 6 H 1S -0.00003 0.00000 -0.00001 -0.00001 0.00011 57 2S -0.00004 0.00000 -0.00039 0.00250 0.00070 58 3PX -0.00004 0.00000 -0.00003 0.00007 -0.00001 59 3PY 0.00003 0.00000 -0.00002 0.00008 -0.00004 60 3PZ 0.00001 0.00000 0.00002 0.00016 0.00001 61 7 H 1S -0.00003 0.00000 -0.00001 -0.00001 -0.00016 62 2S -0.00004 0.00000 -0.00039 0.00250 -0.00065 63 3PX -0.00004 0.00000 -0.00003 0.00007 0.00000 64 3PY 0.00003 0.00000 -0.00002 0.00008 0.00006 65 3PZ -0.00001 0.00000 -0.00002 -0.00016 0.00004 66 8 H 1S -0.00002 0.00000 0.00003 -0.00006 -0.00007 67 2S -0.00003 0.00001 0.00016 0.00227 -0.00019 68 3PX -0.00006 0.00000 0.00001 -0.00008 -0.00001 69 3PY 0.00002 0.00000 -0.00003 -0.00017 0.00002 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 71 9 C 1S 0.00000 0.00000 -0.00020 -0.00098 0.89054 72 2S -0.00002 -0.00002 -0.00046 -0.00045 0.04490 73 2PX -0.00002 0.00000 -0.00008 0.00012 -0.00007 74 2PY 0.00015 0.00000 -0.00014 -0.00009 0.00047 75 2PZ 0.00021 0.00000 0.00000 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0.00000 148 2PX -0.00110 -0.00137 0.00064 0.00000 0.00000 149 2PY 0.00024 -0.00034 0.00029 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00409 0.00135 151 3S -0.00097 -0.00358 0.00176 0.00000 0.00000 152 3PX -0.00089 -0.00238 0.00004 0.00000 0.00000 153 3PY -0.00121 -0.00063 0.00068 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00196 0.00065 155 4XX 0.00001 -0.00011 0.00002 0.00000 0.00000 156 4YY -0.00006 0.00004 0.00002 0.00000 0.00000 157 4ZZ 0.00004 0.00011 -0.00006 0.00000 0.00000 158 4XY 0.00003 -0.00010 0.00002 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00035 0.00017 160 4YZ 0.00000 0.00000 0.00000 0.00013 -0.00001 146 147 148 149 150 146 18 N 1S 2.07751 147 2S -0.03303 0.44735 148 2PX 0.00000 0.00000 0.56214 149 2PY 0.00000 0.00000 0.00000 0.44529 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.42976 151 3S -0.04983 0.48310 0.00000 0.00000 0.00000 152 3PX 0.00000 0.00000 0.14806 0.00000 0.00000 153 3PY 0.00000 0.00000 0.00000 0.12251 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.11924 155 4XX -0.00033 -0.01143 0.00000 0.00000 0.00000 156 4YY -0.00045 -0.00924 0.00000 0.00000 0.00000 157 4ZZ -0.00048 -0.00908 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 0.88581 152 3PX 0.00000 0.14520 153 3PY 0.00000 0.00000 0.12527 154 3PZ 0.00000 0.00000 0.00000 0.12285 155 4XX -0.01906 0.00000 0.00000 0.00000 0.00390 156 4YY -0.01331 0.00000 0.00000 0.00000 -0.00024 157 4ZZ -0.01153 0.00000 0.00000 0.00000 -0.00012 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 0.00183 157 4ZZ 0.00024 0.00106 158 4XY 0.00000 0.00000 0.00246 159 4XZ 0.00000 0.00000 0.00000 0.00199 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00048 Gross orbital populations: 1 1 1 N 1S 1.99180 2 2S 0.78079 3 2PX 0.81238 4 2PY 0.81929 5 2PZ 0.83213 6 3S 0.89658 7 3PX 0.41734 8 3PY 0.41574 9 3PZ 0.42408 10 4XX -0.00354 11 4YY -0.00515 12 4ZZ -0.00294 13 4XY 0.01279 14 4XZ 0.00790 15 4YZ 0.01193 16 2 C 1S 1.99236 17 2S 0.69448 18 2PX 0.62609 19 2PY 0.67476 20 2PZ 0.78779 21 3S 0.55964 22 3PX 0.16435 23 3PY 0.20928 24 3PZ 0.36885 25 4XX -0.00158 26 4YY -0.00992 27 4ZZ -0.00826 28 4XY 0.01531 29 4XZ 0.00440 30 4YZ 0.01101 31 3 H 1S 0.51999 32 2S 0.24855 33 3PX 0.00159 34 3PY 0.00416 35 3PZ 0.00619 36 4 H 1S 0.51999 37 2S 0.24856 38 3PX 0.00159 39 3PY 0.00415 40 3PZ 0.00620 41 5 C 1S 1.99212 42 2S 0.69527 43 2PX 0.60757 44 2PY 0.71577 45 2PZ 0.76730 46 3S 0.60998 47 3PX 0.16557 48 3PY 0.29135 49 3PZ 0.35014 50 4XX -0.00492 51 4YY -0.01209 52 4ZZ -0.00847 53 4XY 0.01290 54 4XZ 0.00208 55 4YZ 0.00981 56 6 H 1S 0.52538 57 2S 0.27736 58 3PX 0.00169 59 3PY 0.00419 60 3PZ 0.00604 61 7 H 1S 0.52538 62 2S 0.27736 63 3PX 0.00169 64 3PY 0.00418 65 3PZ 0.00605 66 8 H 1S 0.52431 67 2S 0.27392 68 3PX 0.00555 69 3PY 0.00411 70 3PZ 0.00228 71 9 C 1S 1.99208 72 2S 0.69456 73 2PX 0.77304 74 2PY 0.69660 75 2PZ 0.62082 76 3S 0.61495 77 3PX 0.36048 78 3PY 0.27296 79 3PZ 0.18384 80 4XX -0.00813 81 4YY -0.01193 82 4ZZ -0.00597 83 4XY 0.00944 84 4XZ 0.00185 85 4YZ 0.01367 86 10 H 1S 0.52215 87 2S 0.26126 88 3PX 0.00679 89 3PY 0.00368 90 3PZ 0.00165 91 11 H 1S 0.52550 92 2S 0.27896 93 3PX 0.00230 94 3PY 0.00337 95 3PZ 0.00621 96 12 H 1S 0.52488 97 2S 0.27569 98 3PX 0.00546 99 3PY 0.00480 100 3PZ 0.00164 101 13 C 1S 1.99208 102 2S 0.69456 103 2PX 0.77304 104 2PY 0.69700 105 2PZ 0.62045 106 3S 0.61494 107 3PX 0.36045 108 3PY 0.27341 109 3PZ 0.18338 110 4XX -0.00812 111 4YY -0.01194 112 4ZZ -0.00596 113 4XY 0.00944 114 4XZ 0.00185 115 4YZ 0.01366 116 14 H 1S 0.52215 117 2S 0.26127 118 3PX 0.00679 119 3PY 0.00368 120 3PZ 0.00165 121 15 H 1S 0.52549 122 2S 0.27897 123 3PX 0.00230 124 3PY 0.00338 125 3PZ 0.00620 126 16 H 1S 0.52489 127 2S 0.27569 128 3PX 0.00547 129 3PY 0.00479 130 3PZ 0.00164 131 17 C 1S 1.99209 132 2S 0.72393 133 2PX 0.76744 134 2PY 0.65636 135 2PZ 0.60709 136 3S 0.33045 137 3PX -0.00517 138 3PY 0.24530 139 3PZ 0.33939 140 4XX 0.00946 141 4YY -0.01759 142 4ZZ -0.02719 143 4XY 0.01019 144 4XZ 0.01043 145 4YZ 0.00368 146 18 N 1S 1.99293 147 2S 0.85931 148 2PX 0.87995 149 2PY 0.69034 150 2PZ 0.65763 151 3S 1.18708 152 3PX 0.39493 153 3PY 0.37654 154 3PZ 0.37854 155 4XX -0.01175 156 4YY -0.01693 157 4ZZ -0.02106 158 4XY 0.01243 159 4XZ 0.01164 160 4YZ 0.00291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.853218 0.221226 -0.031024 -0.031019 0.234972 -0.028733 2 C 0.221226 5.056444 0.386261 0.386233 -0.045889 -0.003102 3 H -0.031024 0.386261 0.471638 -0.020924 -0.002243 0.003454 4 H -0.031019 0.386233 -0.020924 0.471640 -0.002248 -0.000470 5 C 0.234972 -0.045889 -0.002243 -0.002248 4.926312 0.389364 6 H -0.028733 -0.003102 0.003454 -0.000470 0.389364 0.495960 7 H -0.028728 -0.003099 -0.000471 0.003455 0.389359 -0.023095 8 H -0.028047 0.003616 -0.000018 -0.000018 0.391928 -0.022244 9 C 0.229825 -0.042348 0.003578 -0.002916 -0.043504 0.003738 10 H -0.027979 -0.006127 0.000103 -0.000257 0.003515 -0.000174 11 H -0.029742 -0.001307 0.000016 0.003119 -0.002724 0.000011 12 H -0.028144 0.003877 -0.000144 -0.000047 -0.002942 0.000032 13 C 0.229817 -0.042352 -0.002919 0.003579 -0.043516 -0.002930 14 H -0.027986 -0.006127 -0.000256 0.000103 0.003516 0.000025 15 H -0.029745 -0.001306 0.003122 0.000016 -0.002729 0.003106 16 H -0.028155 0.003878 -0.000047 -0.000144 -0.002940 -0.000406 17 C -0.037543 0.258827 -0.029270 -0.029242 0.004183 0.000126 18 N -0.001095 -0.080153 -0.000377 -0.000372 -0.000043 0.000001 7 8 9 10 11 12 1 N -0.028728 -0.028047 0.229825 -0.027979 -0.029742 -0.028144 2 C -0.003099 0.003616 -0.042348 -0.006127 -0.001307 0.003877 3 H -0.000471 -0.000018 0.003578 0.000103 0.000016 -0.000144 4 H 0.003455 -0.000018 -0.002916 -0.000257 0.003119 -0.000047 5 C 0.389359 0.391928 -0.043504 0.003515 -0.002724 -0.002942 6 H -0.023095 -0.022244 0.003738 -0.000174 0.000011 0.000032 7 H 0.495961 -0.022246 -0.002931 0.000025 0.003105 -0.000404 8 H -0.022246 0.488275 -0.003010 -0.000007 -0.000379 0.002967 9 C -0.002931 -0.003010 4.953248 0.387883 0.388590 0.389947 10 H 0.000025 -0.000007 0.387883 0.469171 -0.021640 -0.020531 11 H 0.003105 -0.000379 0.388590 -0.021640 0.497744 -0.022775 12 H -0.000404 0.002967 0.389947 -0.020531 -0.022775 0.490774 13 C 0.003738 -0.003014 -0.044244 -0.002686 0.003663 -0.003281 14 H -0.000174 -0.000007 -0.002685 0.002663 0.000029 -0.000364 15 H 0.000011 -0.000378 0.003663 0.000029 -0.000188 0.000030 16 H 0.000032 0.002968 -0.003284 -0.000363 0.000030 0.003272 17 C 0.000127 -0.000216 -0.005730 0.009685 -0.001204 0.000176 18 N 0.000001 0.000000 -0.001584 0.002226 -0.000019 0.000025 13 14 15 16 17 18 1 N 0.229817 -0.027986 -0.029745 -0.028155 -0.037543 -0.001095 2 C -0.042352 -0.006127 -0.001306 0.003878 0.258827 -0.080153 3 H -0.002919 -0.000256 0.003122 -0.000047 -0.029270 -0.000377 4 H 0.003579 0.000103 0.000016 -0.000144 -0.029242 -0.000372 5 C -0.043516 0.003516 -0.002729 -0.002940 0.004183 -0.000043 6 H -0.002930 0.000025 0.003106 -0.000406 0.000126 0.000001 7 H 0.003738 -0.000174 0.000011 0.000032 0.000127 0.000001 8 H -0.003014 -0.000007 -0.000378 0.002968 -0.000216 0.000000 9 C -0.044244 -0.002685 0.003663 -0.003284 -0.005730 -0.001584 10 H -0.002686 0.002663 0.000029 -0.000363 0.009685 0.002226 11 H 0.003663 0.000029 -0.000188 0.000030 -0.001204 -0.000019 12 H -0.003281 -0.000364 0.000030 0.003272 0.000176 0.000025 13 C 4.953247 0.387885 0.388592 0.389953 -0.005725 -0.001584 14 H 0.387885 0.469178 -0.021645 -0.020522 0.009682 0.002227 15 H 0.388592 -0.021645 0.497757 -0.022774 -0.001207 -0.000019 16 H 0.389953 -0.020522 -0.022774 0.490781 0.000177 0.000025 17 C -0.005725 0.009682 -0.001207 0.000177 4.680728 0.792288 18 N -0.001584 0.002227 -0.000019 0.000025 0.792288 6.682925 Mulliken charges: 1 1 N -0.411118 2 C -0.088553 3 H 0.219520 4 H 0.219513 5 C -0.194369 6 H 0.185336 7 H 0.185334 8 H 0.189830 9 C -0.208238 10 H 0.204463 11 H 0.183670 12 H 0.187531 13 C -0.208224 14 H 0.204457 15 H 0.183665 16 H 0.187519 17 C 0.354137 18 N -0.394472 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.411118 2 C 0.350479 5 C 0.366132 9 C 0.367426 13 C 0.367416 17 C 0.354137 18 N -0.394472 Electronic spatial extent (au): = 802.1832 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6746 Y= 1.0108 Z= -0.0013 Tot= 5.7639 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9028 YY= -33.6706 ZZ= -34.6164 XY= 1.8533 XZ= -0.0021 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5062 YY= 2.7260 ZZ= 1.7802 XY= 1.8533 XZ= -0.0021 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.0459 YYY= 1.2365 ZZZ= 0.0028 XYY= -5.5343 XXY= 5.1564 XXZ= -0.0066 XZZ= -5.7457 YZZ= -0.9983 YYZ= -0.0052 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.1876 YYYY= -189.5951 ZZZZ= -178.0651 XXXY= 9.8120 XXXZ= -0.0172 YYYX= 3.0974 YYYZ= 0.0183 ZZZX= 0.0047 ZZZY= -0.0096 XXYY= -126.8863 XXZZ= -134.7280 YYZZ= -55.9424 XXYZ= -0.0077 YYXZ= -0.0013 ZZXY= 0.0622 N-N= 3.159080591581D+02 E-N=-1.330074956927D+03 KE= 3.033942873559D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.668348 21.960814 2 O -14.515159 21.963302 3 O -10.471405 15.887318 4 O -10.429864 15.884223 5 O -10.424559 15.884649 6 O -10.424547 15.883091 7 O -10.403080 15.874283 8 O -1.214704 1.767806 9 O -1.078756 2.253410 10 O -0.972386 1.571591 11 O -0.940063 1.425703 12 O -0.937396 1.421702 13 O -0.835316 1.536353 14 O -0.744015 1.384140 15 O -0.723671 1.201489 16 O -0.717824 1.173982 17 O -0.669192 1.321481 18 O -0.652249 1.056917 19 O -0.617210 1.177033 20 O -0.608557 1.205910 21 O -0.600333 1.270157 22 O -0.593333 1.182258 23 O -0.591769 1.245975 24 O -0.591127 1.178024 25 O -0.525546 2.046988 26 O -0.508919 1.479360 27 O -0.500478 1.459184 28 V -0.181843 1.690869 29 V -0.141186 1.515216 30 V -0.123806 1.241472 31 V -0.082975 1.576515 32 V -0.078070 1.435204 33 V -0.071067 1.591722 34 V -0.061145 1.452745 35 V -0.041489 1.283583 36 V -0.036928 1.206423 37 V -0.035565 1.382609 38 V -0.020952 0.989828 39 V -0.020239 1.150255 40 V -0.016721 1.458238 41 V 0.004095 1.340034 42 V 0.012896 1.884544 43 V 0.023814 1.118623 44 V 0.033571 1.132264 45 V 0.038951 1.694723 46 V 0.171879 1.422204 47 V 0.278949 1.736730 48 V 0.279565 1.763252 49 V 0.288441 1.831357 50 V 0.293907 1.791495 51 V 0.349922 2.150582 52 V 0.360623 2.219468 53 V 0.393611 2.048411 54 V 0.418925 1.876347 55 V 0.442642 1.889551 56 V 0.471425 2.233982 57 V 0.490464 2.240259 58 V 0.519995 1.883322 59 V 0.526428 2.607633 60 V 0.547539 2.502386 61 V 0.578584 2.331094 62 V 0.588175 2.403088 63 V 0.609401 2.541837 64 V 0.619212 2.195270 65 V 0.636491 2.376439 66 V 0.642028 2.202691 67 V 0.668961 2.491377 68 V 0.681969 2.116802 69 V 0.682460 2.232048 70 V 0.695446 2.260371 71 V 0.714803 2.541067 72 V 0.726538 2.381141 73 V 0.732823 2.463930 74 V 0.745149 2.345751 75 V 0.776228 2.508625 76 V 0.778234 2.644912 77 V 0.801489 2.417183 78 V 0.818557 3.490922 79 V 0.823891 2.293148 80 V 0.997700 2.417469 81 V 1.027480 2.361926 82 V 1.097979 2.726211 83 V 1.246513 2.456847 84 V 1.252771 2.639267 85 V 1.261010 2.518435 86 V 1.263159 2.563545 87 V 1.290620 2.562858 88 V 1.306832 2.577453 89 V 1.344889 2.648077 90 V 1.371062 2.654145 91 V 1.451752 2.820394 92 V 1.523567 2.940764 93 V 1.550240 3.162143 94 V 1.599983 3.231244 95 V 1.609404 3.164145 96 V 1.613875 3.154353 97 V 1.633679 2.951222 98 V 1.657566 3.336853 99 V 1.667031 3.289466 100 V 1.686995 3.373335 101 V 1.689556 3.090181 102 V 1.764043 3.075209 103 V 1.771841 3.178088 104 V 1.815534 2.887018 105 V 1.820057 3.056677 106 V 1.826524 2.875360 107 V 1.838284 3.141257 108 V 1.860198 3.205611 109 V 1.868023 3.299473 110 V 1.890793 3.235646 111 V 1.890934 3.400133 112 V 1.905186 3.355037 113 V 1.908834 3.391196 114 V 1.920329 3.184986 115 V 1.946545 3.321870 116 V 1.971627 3.582257 117 V 2.075304 3.269993 118 V 2.102695 3.508185 119 V 2.112417 3.502409 120 V 2.168242 3.522490 121 V 2.204149 3.374165 122 V 2.213493 3.366053 123 V 2.314513 3.574158 124 V 2.387703 3.698817 125 V 2.407964 3.723029 126 V 2.432857 3.733690 127 V 2.436543 3.608552 128 V 2.455370 3.595355 129 V 2.465578 3.665037 130 V 2.479049 3.830540 131 V 2.494337 3.929097 132 V 2.533477 3.914911 133 V 2.616123 4.493598 134 V 2.655574 3.792803 135 V 2.670454 3.904697 136 V 2.674498 3.899371 137 V 2.711601 4.080613 138 V 2.712406 4.107445 139 V 2.731707 4.215228 140 V 2.768303 4.285414 141 V 2.800231 4.289548 142 V 2.944052 5.217567 143 V 2.998146 5.258158 144 V 3.031236 4.966976 145 V 3.033493 4.946360 146 V 3.149996 5.538774 147 V 3.194213 5.054450 148 V 3.202233 5.058156 149 V 3.219737 5.088224 150 V 3.223464 5.112021 151 V 3.232709 5.216130 152 V 3.298971 5.172118 153 V 3.310966 5.146348 154 V 3.904767 10.327435 155 V 3.973247 10.477923 156 V 4.097284 10.384641 157 V 4.306961 10.109430 158 V 4.322856 10.125449 159 V 4.335519 10.131171 160 V 4.544506 10.579322 Total kinetic energy from orbitals= 3.033942873559D+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: opt_CN_Cat_NBO Storage needed: 77950 in NPA, 103219 in NBO ( 268433656 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99950 -14.50011 2 N 1 S Val( 2S) 1.25951 -0.83728 3 N 1 S Ryd( 3S) 0.00071 1.53830 4 N 1 S Ryd( 4S) 0.00001 3.83139 5 N 1 px Val( 2p) 1.32832 -0.51447 6 N 1 px Ryd( 3p) 0.00033 0.76753 7 N 1 py Val( 2p) 1.33982 -0.51464 8 N 1 py Ryd( 3p) 0.00044 0.79826 9 N 1 pz Val( 2p) 1.35548 -0.51537 10 N 1 pz Ryd( 3p) 0.00039 0.82631 11 N 1 dxy Ryd( 3d) 0.00110 2.10122 12 N 1 dxz Ryd( 3d) 0.00070 1.70624 13 N 1 dyz Ryd( 3d) 0.00101 2.11372 14 N 1 dx2y2 Ryd( 3d) 0.00070 1.80860 15 N 1 dz2 Ryd( 3d) 0.00103 2.01867 16 C 2 S Cor( 1S) 1.99915 -10.34208 17 C 2 S Val( 2S) 1.05534 -0.47728 18 C 2 S Ryd( 3S) 0.00201 1.23119 19 C 2 S Ryd( 4S) 0.00004 4.18096 20 C 2 px Val( 2p) 0.92132 -0.31017 21 C 2 px Ryd( 3p) 0.00333 0.47123 22 C 2 py Val( 2p) 1.04664 -0.32369 23 C 2 py Ryd( 3p) 0.00184 0.45362 24 C 2 pz Val( 2p) 1.31920 -0.34817 25 C 2 pz Ryd( 3p) 0.00431 0.69615 26 C 2 dxy Ryd( 3d) 0.00140 2.07487 27 C 2 dxz Ryd( 3d) 0.00037 1.82424 28 C 2 dyz Ryd( 3d) 0.00100 2.29066 29 C 2 dx2y2 Ryd( 3d) 0.00065 1.95676 30 C 2 dz2 Ryd( 3d) 0.00095 2.10107 31 H 3 S Val( 1S) 0.68975 -0.10784 32 H 3 S Ryd( 2S) 0.00091 0.44778 33 H 3 px Ryd( 2p) 0.00006 2.16034 34 H 3 py Ryd( 2p) 0.00019 2.37965 35 H 3 pz Ryd( 2p) 0.00027 2.59063 36 H 4 S Val( 1S) 0.68975 -0.10785 37 H 4 S Ryd( 2S) 0.00091 0.44776 38 H 4 px Ryd( 2p) 0.00006 2.16040 39 H 4 py Ryd( 2p) 0.00019 2.37855 40 H 4 pz Ryd( 2p) 0.00027 2.59167 41 C 5 S Cor( 1S) 1.99946 -10.30719 42 C 5 S Val( 2S) 1.11681 -0.49283 43 C 5 S Ryd( 3S) 0.00127 1.11980 44 C 5 S Ryd( 4S) 0.00001 4.12130 45 C 5 px Val( 2p) 0.90268 -0.28770 46 C 5 px Ryd( 3p) 0.00338 0.42953 47 C 5 py Val( 2p) 1.16305 -0.30779 48 C 5 py Ryd( 3p) 0.00327 0.48282 49 C 5 pz Val( 2p) 1.28865 -0.31675 50 C 5 pz Ryd( 3p) 0.00302 0.51322 51 C 5 dxy Ryd( 3d) 0.00123 2.19107 52 C 5 dxz Ryd( 3d) 0.00017 1.85131 53 C 5 dyz Ryd( 3d) 0.00094 2.31910 54 C 5 dx2y2 Ryd( 3d) 0.00047 1.93861 55 C 5 dz2 Ryd( 3d) 0.00092 2.16080 56 H 6 S Val( 1S) 0.72824 -0.10602 57 H 6 S Ryd( 2S) 0.00051 0.46551 58 H 6 px Ryd( 2p) 0.00006 2.10105 59 H 6 py Ryd( 2p) 0.00018 2.36597 60 H 6 pz Ryd( 2p) 0.00026 2.59726 61 H 7 S Val( 1S) 0.72823 -0.10602 62 H 7 S Ryd( 2S) 0.00051 0.46550 63 H 7 px Ryd( 2p) 0.00006 2.10103 64 H 7 py Ryd( 2p) 0.00018 2.36514 65 H 7 pz Ryd( 2p) 0.00026 2.59810 66 H 8 S Val( 1S) 0.72218 -0.10115 67 H 8 S Ryd( 2S) 0.00046 0.46224 68 H 8 px Ryd( 2p) 0.00029 2.50036 69 H 8 py Ryd( 2p) 0.00015 2.41886 70 H 8 pz Ryd( 2p) 0.00006 2.15938 71 C 9 S Cor( 1S) 1.99946 -10.30174 72 C 9 S Val( 2S) 1.11893 -0.48844 73 C 9 S Ryd( 3S) 0.00134 1.10033 74 C 9 S Ryd( 4S) 0.00001 4.12385 75 C 9 px Val( 2p) 1.29634 -0.31277 76 C 9 px Ryd( 3p) 0.00298 0.51964 77 C 9 py Val( 2p) 1.12018 -0.29927 78 C 9 py Ryd( 3p) 0.00328 0.48115 79 C 9 pz Val( 2p) 0.93900 -0.28519 80 C 9 pz Ryd( 3p) 0.00334 0.43157 81 C 9 dxy Ryd( 3d) 0.00088 2.32159 82 C 9 dxz Ryd( 3d) 0.00017 1.84518 83 C 9 dyz Ryd( 3d) 0.00135 2.18398 84 C 9 dx2y2 Ryd( 3d) 0.00046 1.97342 85 C 9 dz2 Ryd( 3d) 0.00085 2.14334 86 H 10 S Val( 1S) 0.71680 -0.09016 87 H 10 S Ryd( 2S) 0.00062 0.50403 88 H 10 px Ryd( 2p) 0.00030 2.66969 89 H 10 py Ryd( 2p) 0.00016 2.32619 90 H 10 pz Ryd( 2p) 0.00005 2.11678 91 H 11 S Val( 1S) 0.72951 -0.10255 92 H 11 S Ryd( 2S) 0.00050 0.46720 93 H 11 px Ryd( 2p) 0.00006 2.16572 94 H 11 py Ryd( 2p) 0.00012 2.34232 95 H 11 pz Ryd( 2p) 0.00033 2.56944 96 H 12 S Val( 1S) 0.72526 -0.09951 97 H 12 S Ryd( 2S) 0.00048 0.46683 98 H 12 px Ryd( 2p) 0.00022 2.54489 99 H 12 py Ryd( 2p) 0.00022 2.42845 100 H 12 pz Ryd( 2p) 0.00005 2.10645 101 C 13 S Cor( 1S) 1.99946 -10.30173 102 C 13 S Val( 2S) 1.11891 -0.48842 103 C 13 S Ryd( 3S) 0.00134 1.10036 104 C 13 S Ryd( 4S) 0.00001 4.12389 105 C 13 px Val( 2p) 1.29633 -0.31276 106 C 13 px Ryd( 3p) 0.00299 0.51969 107 C 13 py Val( 2p) 1.12113 -0.29935 108 C 13 py Ryd( 3p) 0.00328 0.48137 109 C 13 pz Val( 2p) 0.93809 -0.28512 110 C 13 pz Ryd( 3p) 0.00335 0.43135 111 C 13 dxy Ryd( 3d) 0.00088 2.32176 112 C 13 dxz Ryd( 3d) 0.00017 1.84507 113 C 13 dyz Ryd( 3d) 0.00135 2.18436 114 C 13 dx2y2 Ryd( 3d) 0.00046 1.97361 115 C 13 dz2 Ryd( 3d) 0.00085 2.14284 116 H 14 S Val( 1S) 0.71680 -0.09015 117 H 14 S Ryd( 2S) 0.00062 0.50404 118 H 14 px Ryd( 2p) 0.00030 2.66947 119 H 14 py Ryd( 2p) 0.00016 2.32652 120 H 14 pz Ryd( 2p) 0.00005 2.11664 121 H 15 S Val( 1S) 0.72951 -0.10256 122 H 15 S Ryd( 2S) 0.00050 0.46723 123 H 15 px Ryd( 2p) 0.00006 2.16570 124 H 15 py Ryd( 2p) 0.00012 2.34368 125 H 15 pz Ryd( 2p) 0.00033 2.56811 126 H 16 S Val( 1S) 0.72526 -0.09950 127 H 16 S Ryd( 2S) 0.00048 0.46684 128 H 16 px Ryd( 2p) 0.00022 2.54525 129 H 16 py Ryd( 2p) 0.00022 2.42818 130 H 16 pz Ryd( 2p) 0.00005 2.10636 131 C 17 S Cor( 1S) 1.99940 -10.27354 132 C 17 S Val( 2S) 0.83807 -0.32316 133 C 17 S Ryd( 3S) 0.00738 0.93417 134 C 17 S Ryd( 4S) 0.00029 3.48967 135 C 17 px Val( 2p) 0.99190 -0.15439 136 C 17 px Ryd( 3p) 0.01578 0.56766 137 C 17 py Val( 2p) 0.97788 -0.24500 138 C 17 py Ryd( 3p) 0.00534 0.53277 139 C 17 pz Val( 2p) 0.95090 -0.27664 140 C 17 pz Ryd( 3p) 0.00233 0.46881 141 C 17 dxy Ryd( 3d) 0.00047 2.51497 142 C 17 dxz Ryd( 3d) 0.00055 2.09247 143 C 17 dyz Ryd( 3d) 0.00028 1.73460 144 C 17 dx2y2 Ryd( 3d) 0.00058 2.37280 145 C 17 dz2 Ryd( 3d) 0.00019 1.95613 146 N 18 S Cor( 1S) 1.99966 -14.24951 147 N 18 S Val( 2S) 1.59682 -0.75084 148 N 18 S Ryd( 3S) 0.00415 1.73392 149 N 18 S Ryd( 4S) 0.00000 3.91895 150 N 18 px Val( 2p) 1.39904 -0.33178 151 N 18 px Ryd( 3p) 0.00154 0.64312 152 N 18 py Val( 2p) 1.11083 -0.31116 153 N 18 py Ryd( 3p) 0.00093 0.64928 154 N 18 pz Val( 2p) 1.05916 -0.30481 155 N 18 pz Ryd( 3p) 0.00023 0.65135 156 N 18 dxy Ryd( 3d) 0.00411 2.03425 157 N 18 dxz Ryd( 3d) 0.00350 1.69262 158 N 18 dyz Ryd( 3d) 0.00082 1.61291 159 N 18 dx2y2 Ryd( 3d) 0.00407 1.86798 160 N 18 dz2 Ryd( 3d) 0.00137 1.78351 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.28902 1.99950 5.28312 0.00641 7.28902 C 2 -0.35753 1.99915 4.34250 0.01589 6.35753 H 3 0.30882 0.00000 0.68975 0.00143 0.69118 H 4 0.30882 0.00000 0.68975 0.00143 0.69118 C 5 -0.48534 1.99946 4.47119 0.01469 6.48534 H 6 0.27075 0.00000 0.72824 0.00101 0.72925 H 7 0.27075 0.00000 0.72823 0.00101 0.72925 H 8 0.27686 0.00000 0.72218 0.00096 0.72314 C 9 -0.48858 1.99946 4.47445 0.01468 6.48858 H 10 0.28207 0.00000 0.71680 0.00113 0.71793 H 11 0.26949 0.00000 0.72951 0.00101 0.73051 H 12 0.27377 0.00000 0.72526 0.00098 0.72623 C 13 -0.48858 1.99946 4.47445 0.01468 6.48858 H 14 0.28207 0.00000 0.71680 0.00113 0.71793 H 15 0.26949 0.00000 0.72951 0.00101 0.73051 H 16 0.27376 0.00000 0.72526 0.00098 0.72624 C 17 0.20867 1.99940 3.75874 0.03319 5.79133 N 18 -0.18624 1.99966 5.16584 0.02074 7.18624 ======================================================================= * 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 ---------------------------------------------------------------------------- N 1 [core]2S( 1.26)2p( 4.02) C 2 [core]2S( 1.06)2p( 3.29)3p( 0.01) H 3 1S( 0.69) H 4 1S( 0.69) C 5 [core]2S( 1.12)2p( 3.35)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( 3.36)3p( 0.01) H 10 1S( 0.72) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 14 1S( 0.72) H 15 1S( 0.73) H 16 1S( 0.73) 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 53.68734 0.31266 7 19 0 1 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99606 ( 99.972% of 14) Valence Lewis 39.69129 ( 99.228% of 40) ================== ============================ Total Lewis 53.68734 ( 99.421% of 54) ----------------------------------------------------- Valence non-Lewis 0.23956 ( 0.444% of 54) Rydberg non-Lewis 0.07310 ( 0.135% of 54) ================== ============================ Total non-Lewis 0.31266 ( 0.579% of 54) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97745) BD ( 1) N 1 - C 2 ( 64.53%) 0.8033* N 1 s( 24.07%)p 3.15( 75.89%)d 0.00( 0.04%) 0.0000 0.4906 -0.0010 0.0003 0.6601 -0.0021 0.5685 0.0037 -0.0007 0.0000 0.0166 0.0000 0.0000 0.0024 -0.0097 ( 35.47%) 0.5956* C 2 s( 20.81%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 0.4557 -0.0204 0.0000 -0.6428 -0.0249 -0.6135 -0.0174 0.0007 0.0000 0.0320 0.0000 0.0000 -0.0011 -0.0197 2. (1.98350) BD ( 1) N 1 - C 5 ( 66.64%) 0.8163* N 1 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 -0.5022 -0.0001 0.0000 0.7473 0.0013 -0.4347 0.0042 0.0003 0.0000 0.0136 0.0000 0.0000 -0.0068 0.0094 ( 33.36%) 0.5776* C 5 s( 20.57%)p 3.85( 79.26%)d 0.01( 0.17%) -0.0003 -0.4529 0.0236 -0.0025 -0.7719 -0.0313 0.4419 0.0219 -0.0003 0.0000 0.0302 0.0000 0.0000 -0.0178 0.0207 3. (1.98448) BD ( 1) N 1 - C 9 ( 66.88%) 0.8178* N 1 s( 25.35%)p 2.94( 74.61%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 -0.0510 0.0011 0.4944 0.0009 0.7065 -0.0008 0.0011 0.0018 -0.0140 0.0045 -0.0092 ( 33.12%) 0.5755* C 9 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 0.0437 0.0037 -0.5147 -0.0216 -0.7264 -0.0328 0.0018 0.0029 -0.0336 0.0117 -0.0203 4. (1.98448) BD ( 1) N 1 - C 13 ( 66.88%) 0.8178* N 1 s( 25.36%)p 2.94( 74.61%)d 0.00( 0.03%) 0.0000 -0.5036 0.0013 0.0001 -0.0512 0.0011 0.4930 0.0009 -0.7074 0.0008 0.0011 -0.0019 0.0140 0.0045 -0.0092 ( 33.12%) 0.5755* C 13 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 0.0439 0.0037 -0.5133 -0.0215 0.7274 0.0328 0.0018 -0.0029 0.0335 0.0117 -0.0204 5. (1.97040) BD ( 1) C 2 - H 3 ( 65.40%) 0.8087* C 2 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) -0.0003 0.5110 0.0071 -0.0006 -0.0962 0.0139 0.4793 0.0127 0.7062 -0.0193 -0.0025 -0.0019 0.0161 -0.0037 0.0132 ( 34.60%) 0.5883* H 3 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 0.0007 -0.0153 -0.0180 6. (1.97041) BD ( 1) C 2 - H 4 ( 65.40%) 0.8087* C 2 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) -0.0003 0.5110 0.0071 -0.0006 -0.0963 0.0139 0.4779 0.0127 -0.7071 0.0193 -0.0025 0.0019 -0.0161 -0.0036 0.0132 ( 34.60%) 0.5883* H 4 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 0.0007 -0.0152 0.0180 7. (1.98886) BD ( 1) C 2 - C 17 ( 51.35%) 0.7166* C 2 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 0.5195 -0.0093 0.0016 0.7524 0.0109 -0.4036 0.0128 0.0003 0.0000 -0.0205 0.0000 0.0000 0.0105 -0.0126 ( 48.65%) 0.6975* C 17 s( 52.03%)p 0.92( 47.93%)d 0.00( 0.04%) 0.0000 0.7202 0.0407 0.0020 -0.6222 0.0128 0.3031 0.0093 -0.0003 0.0000 -0.0114 0.0000 0.0000 0.0124 -0.0105 8. (1.99103) BD ( 1) C 5 - H 6 ( 63.55%) 0.7972* C 5 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 -0.0232 -0.0248 0.4841 0.0045 0.7065 -0.0116 0.0018 0.0020 0.0177 -0.0057 0.0132 ( 36.45%) 0.6037* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0052 -0.0141 -0.0177 9. (1.99103) BD ( 1) C 5 - H 7 ( 63.55%) 0.7972* C 5 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 -0.0233 -0.0248 0.4831 0.0045 -0.7071 0.0116 0.0018 -0.0020 -0.0177 -0.0057 0.0133 ( 36.45%) 0.6037* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0052 -0.0141 0.0177 10. (1.98974) BD ( 1) C 5 - H 8 ( 63.82%) 0.7988* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 0.0023 -0.0004 -0.6316 -0.0112 -0.5787 0.0241 0.0004 0.0000 0.0196 0.0000 0.0000 -0.0024 -0.0110 ( 36.18%) 0.6015* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0197 0.0122 0.0000 11. (1.98996) BD ( 1) C 9 - H 10 ( 64.14%) 0.8009* C 9 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 0.7481 -0.0135 -0.4119 -0.0088 0.0181 -0.0226 -0.0149 0.0039 -0.0022 0.0121 -0.0110 ( 35.86%) 0.5988* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 -0.0192 0.0130 0.0033 12. (1.99102) BD ( 1) C 9 - H 11 ( 63.48%) 0.7968* C 9 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 -0.0568 0.0020 0.5144 -0.0250 -0.6834 -0.0117 -0.0019 0.0023 -0.0200 -0.0089 0.0065 ( 36.52%) 0.6043* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0012 -0.0096 0.0211 13. (1.98975) BD ( 1) C 9 - H 12 ( 63.66%) 0.7979* C 9 s( 26.51%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 0.6589 -0.0134 0.5463 0.0062 -0.0310 0.0220 -0.0184 0.0040 0.0033 -0.0058 0.0110 ( 36.34%) 0.6028* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0160 -0.0164 -0.0032 14. (1.98996) BD ( 1) C 13 - H 14 ( 64.14%) 0.8009* C 13 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 0.7479 -0.0135 -0.4123 -0.0088 -0.0177 0.0227 -0.0149 -0.0039 0.0022 0.0120 -0.0110 ( 35.86%) 0.5988* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 -0.0192 0.0130 -0.0033 15. (1.99101) BD ( 1) C 13 - H 15 ( 63.48%) 0.7968* C 13 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 -0.0561 0.0020 0.5158 -0.0250 0.6825 0.0118 -0.0019 -0.0023 0.0200 -0.0090 0.0065 ( 36.52%) 0.6043* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0012 -0.0096 -0.0211 16. (1.98975) BD ( 1) C 13 - H 16 ( 63.66%) 0.7979* C 13 s( 26.51%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 0.6592 -0.0134 0.5461 0.0061 0.0295 -0.0220 -0.0184 -0.0039 -0.0033 -0.0058 0.0110 ( 36.34%) 0.6028* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0160 -0.0164 0.0033 17. (1.99595) BD ( 1) C 17 - N 18 ( 42.68%) 0.6533* C 17 s( 47.95%)p 1.09( 52.03%)d 0.00( 0.02%) -0.0002 0.6910 -0.0450 -0.0044 0.6290 0.0592 -0.3470 -0.0265 0.0005 0.0000 -0.0114 0.0000 0.0000 0.0068 -0.0084 ( 57.32%) 0.7571* N 18 s( 45.15%)p 1.21( 54.49%)d 0.01( 0.36%) 0.0000 0.6707 -0.0407 0.0003 -0.6637 -0.0069 0.3230 0.0044 -0.0005 0.0000 -0.0412 0.0001 0.0000 0.0315 -0.0303 18. (1.98640) BD ( 2) C 17 - N 18 ( 47.13%) 0.6865* C 17 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0011 0.0000 0.9996 -0.0159 0.0000 0.0193 -0.0133 0.0000 0.0000 ( 52.87%) 0.7271* N 18 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0012 0.0000 0.9979 0.0143 -0.0001 -0.0574 0.0278 0.0000 -0.0001 19. (1.96827) BD ( 3) C 17 - N 18 ( 49.36%) 0.7026* C 17 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) -0.0001 0.0255 -0.0157 -0.0026 0.4601 -0.0087 0.8869 -0.0209 -0.0010 0.0000 0.0102 0.0000 0.0000 0.0174 0.0011 ( 50.64%) 0.7116* N 18 s( 0.03%)p99.99( 99.57%)d15.39( 0.40%) 0.0000 0.0160 -0.0026 0.0004 0.4497 0.0058 0.8906 0.0143 -0.0010 0.0000 -0.0386 0.0000 -0.0001 -0.0506 0.0003 20. (1.99949) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99915) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99945) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99945) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99940) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99965) CR ( 1) N 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0000 0.0004 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.96784) LP ( 1) N 18 s( 54.91%)p 0.82( 45.02%)d 0.00( 0.07%) -0.0007 0.7407 0.0204 -0.0002 0.5930 -0.0232 -0.3128 0.0146 0.0004 0.0000 0.0181 0.0000 0.0000 -0.0133 0.0125 28. (0.00075) RY*( 1) N 1 s( 71.94%)p 0.10( 6.89%)d 0.29( 21.17%) 0.0000 0.0011 0.8482 -0.0029 0.0044 -0.2234 0.0009 0.1378 0.0000 -0.0001 -0.2727 0.0005 -0.0007 -0.3471 -0.1298 29. (0.00075) RY*( 2) N 1 s( 0.00%)p 1.00( 23.81%)d 3.20( 76.19%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0005 0.0000 -0.0001 0.0070 0.4879 0.0003 0.7609 0.4278 -0.0001 -0.0008 30. (0.00068) RY*( 3) N 1 s( 14.61%)p 0.02( 0.22%)d 5.83( 85.17%) 0.0000 0.0008 0.3816 0.0225 0.0007 0.0336 0.0074 -0.0318 0.0000 0.0008 0.0480 -0.0019 0.0037 0.5981 0.7012 31. (0.00065) RY*( 4) N 1 s( 0.00%)p 1.00( 10.07%)d 8.93( 89.93%) 0.0000 0.0000 0.0004 0.0002 0.0000 -0.0010 0.0000 0.0010 -0.0163 -0.3169 0.0013 0.6110 -0.7252 0.0020 0.0039 32. (0.00061) RY*( 5) N 1 s( 5.14%)p 7.61( 39.08%)d10.86( 55.79%) 0.0000 0.0008 0.2237 -0.0362 0.0101 0.3901 -0.0127 -0.4882 0.0000 -0.0003 -0.2046 0.0007 -0.0024 0.4671 -0.5457 33. (0.00057) RY*( 6) N 1 s( 6.28%)p 0.42( 2.65%)d14.51( 91.07%) 0.0000 0.0000 0.2497 0.0208 -0.0184 -0.1037 -0.0114 0.1238 0.0000 0.0003 0.8946 -0.0008 0.0000 0.1360 -0.3031 34. (0.00040) RY*( 7) N 1 s( 1.67%)p32.05( 53.57%)d26.78( 44.76%) 0.0000 0.0003 0.1160 -0.0570 -0.0046 0.3078 0.0101 -0.6639 0.0000 0.0005 0.2823 -0.0001 -0.0008 -0.5177 0.3160 35. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 66.17%)d 0.51( 33.83%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0009 0.0000 -0.0006 0.0092 -0.8134 0.0003 0.2184 0.5391 -0.0007 -0.0010 36. (0.00020) RY*( 9) N 1 s( 0.93%)p99.99( 97.23%)d 1.99( 1.84%) 0.0000 0.0032 0.0957 0.0098 -0.0035 0.8311 0.0015 0.5306 0.0000 0.0001 0.0283 -0.0002 -0.0006 -0.1272 0.0384 37. (0.00001) RY*(10) N 1 s( 99.44%)p 0.00( 0.45%)d 0.00( 0.11%) 38. (0.00384) RY*( 1) C 2 s( 0.00%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0009 0.0324 0.9535 -0.0001 -0.0852 -0.2872 0.0002 0.0005 39. (0.00324) RY*( 2) C 2 s( 0.73%)p99.99( 88.44%)d14.84( 10.83%) 0.0000 -0.0011 0.0802 0.0293 -0.0072 0.8388 -0.0189 -0.4248 0.0000 0.0001 0.0170 0.0001 -0.0002 -0.3188 0.0797 40. (0.00182) RY*( 3) C 2 s( 87.80%)p 0.12( 10.34%)d 0.02( 1.86%) 0.0000 0.0025 0.9369 0.0108 -0.0140 0.0433 -0.0290 0.3170 0.0000 -0.0003 -0.0974 0.0001 -0.0001 -0.0854 -0.0426 41. (0.00063) RY*( 4) C 2 s( 1.69%)p30.73( 51.91%)d27.47( 46.40%) 0.0000 0.0128 0.1260 -0.0293 0.0065 -0.4662 0.0027 -0.5493 0.0000 0.0006 -0.4806 0.0002 0.0000 -0.4446 0.1880 42. (0.00038) RY*( 5) C 2 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 0.0000 0.0000 0.0014 0.0000 0.0002 -0.0010 0.0001 -0.0029 -0.0100 0.0262 0.0028 -0.9317 0.3620 0.0010 -0.0017 43. (0.00037) RY*( 6) C 2 s( 8.27%)p 4.68( 38.68%)d 6.41( 53.05%) 0.0000 0.0091 0.2874 -0.0053 0.0355 -0.2241 0.0261 -0.5785 0.0000 0.0005 0.6570 0.0043 -0.0021 0.2330 -0.2111 44. (0.00004) RY*( 7) C 2 s( 0.67%)p15.34( 10.29%)d99.99( 89.03%) 45. (0.00003) RY*( 8) C 2 s( 97.32%)p 0.00( 0.17%)d 0.03( 2.51%) 46. (0.00001) RY*( 9) C 2 s( 0.00%)p 1.00( 8.95%)d10.18( 91.05%) 47. (0.00001) RY*(10) C 2 s( 3.49%)p 0.13( 0.44%)d27.55( 96.07%) 48. (0.00094) RY*( 1) H 3 s( 97.97%)p 0.02( 2.03%) -0.0020 0.9898 0.1217 -0.0235 0.0701 49. (0.00005) RY*( 2) H 3 s( 1.36%)p72.60( 98.64%) 50. (0.00005) RY*( 3) H 3 s( 0.43%)p99.99( 99.57%) 51. (0.00001) RY*( 4) H 3 s( 0.29%)p99.99( 99.71%) 52. (0.00094) RY*( 1) H 4 s( 97.97%)p 0.02( 2.03%) -0.0020 0.9898 0.1216 -0.0236 -0.0701 53. (0.00005) RY*( 2) H 4 s( 1.36%)p72.72( 98.64%) 54. (0.00005) RY*( 3) H 4 s( 0.43%)p99.99( 99.57%) 55. (0.00001) RY*( 4) H 4 s( 0.29%)p99.99( 99.71%) 56. (0.00310) RY*( 1) C 5 s( 0.00%)p 1.00( 91.10%)d 0.10( 8.89%) 0.0000 0.0025 0.0058 -0.0008 0.0135 0.4833 0.0191 0.8227 -0.0001 -0.0025 0.1831 -0.0006 0.0005 0.2239 -0.0727 57. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.35%)d 0.11( 9.65%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0011 0.0000 0.0023 0.0207 0.9503 0.0005 0.2143 -0.2249 0.0006 0.0002 58. (0.00137) RY*( 3) C 5 s( 61.04%)p 0.61( 37.08%)d 0.03( 1.88%) 0.0000 -0.0070 0.7812 0.0068 0.0375 -0.5285 -0.0233 0.2991 0.0000 -0.0001 -0.0893 0.0001 -0.0001 0.0690 -0.0779 59. (0.00027) RY*( 4) C 5 s( 36.54%)p 1.66( 60.47%)d 0.08( 2.99%) 0.0000 0.0170 0.5739 0.1892 -0.0301 0.6632 0.0180 -0.4045 0.0000 0.0003 -0.1090 0.0001 0.0000 0.1013 -0.0880 60. (0.00002) RY*( 5) C 5 s( 2.93%)p 1.24( 3.64%)d31.88( 93.43%) 61. (0.00001) RY*( 6) C 5 s( 0.00%)p 1.00( 4.84%)d19.66( 95.16%) 62. (0.00001) RY*( 7) C 5 s( 0.00%)p 1.00( 4.87%)d19.52( 95.13%) 63. (0.00002) RY*( 8) C 5 s( 1.51%)p 3.36( 5.07%)d61.80( 93.42%) 64. (0.00001) RY*( 9) C 5 s( 2.14%)p 0.28( 0.59%)d45.43( 97.27%) 65. (0.00000) RY*(10) C 5 s( 95.81%)p 0.02( 2.33%)d 0.02( 1.86%) 66. (0.00051) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 -0.0239 0.0183 0.0341 67. (0.00005) RY*( 2) H 6 s( 0.01%)p99.99( 99.99%) 68. (0.00005) RY*( 3) H 6 s( 0.01%)p 1.00( 99.99%) 69. (0.00000) RY*( 4) H 6 s( 0.24%)p99.99( 99.76%) 70. (0.00051) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 -0.0239 0.0182 -0.0341 71. (0.00005) RY*( 2) H 7 s( 0.01%)p99.99( 99.99%) 72. (0.00005) RY*( 3) H 7 s( 0.01%)p 1.00( 99.99%) 73. (0.00000) RY*( 4) H 7 s( 0.24%)p99.99( 99.76%) 74. (0.00046) RY*( 1) H 8 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0361 -0.0230 0.0000 75. (0.00005) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 76. (0.00006) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 77. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 78. (0.00309) RY*( 1) C 9 s( 0.07%)p99.99( 91.06%)d99.99( 8.87%) 0.0000 -0.0007 0.0266 -0.0017 0.0029 0.1146 -0.0159 -0.7862 0.0128 0.5281 0.0282 0.0285 -0.1285 0.0626 0.2582 79. (0.00283) RY*( 2) C 9 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.96%) 0.0000 -0.0015 0.0070 -0.0035 -0.0226 -0.9457 -0.0032 -0.1207 -0.0005 0.0304 -0.2314 -0.1820 -0.0195 0.0495 0.0129 80. (0.00149) RY*( 3) C 9 s( 59.56%)p 0.65( 38.85%)d 0.03( 1.60%) 0.0000 -0.0069 0.7717 0.0035 -0.0031 0.0222 0.0269 -0.3313 0.0378 -0.5254 0.0180 0.0041 0.1137 -0.0345 0.0389 81. (0.00029) RY*( 4) C 9 s( 37.65%)p 1.56( 58.67%)d 0.10( 3.68%) 0.0000 0.0167 0.5871 0.1777 0.0013 -0.0361 -0.0200 0.4348 -0.0291 0.6286 -0.0072 0.0019 0.1511 -0.0763 0.0898 82. (0.00002) RY*( 5) C 9 s( 0.73%)p 7.82( 5.71%)d99.99( 93.56%) 83. (0.00002) RY*( 6) C 9 s( 0.14%)p22.79( 3.17%)d99.99( 96.69%) 84. (0.00002) RY*( 7) C 9 s( 3.54%)p 0.68( 2.42%)d26.53( 94.03%) 85. (0.00001) RY*( 8) C 9 s( 1.07%)p 0.72( 0.78%)d91.36( 98.15%) 86. (0.00002) RY*( 9) C 9 s( 3.66%)p 1.72( 6.30%)d24.61( 90.04%) 87. (0.00000) RY*(10) C 9 s( 93.54%)p 0.03( 2.37%)d 0.04( 4.09%) 88. (0.00062) RY*( 1) H 10 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 -0.0125 -0.0359 -0.0169 89. (0.00006) RY*( 2) H 10 s( 0.13%)p99.99( 99.87%) 90. (0.00005) RY*( 3) H 10 s( 0.02%)p99.99( 99.98%) 91. (0.00001) RY*( 4) H 10 s( 0.09%)p99.99( 99.91%) 92. (0.00050) RY*( 1) H 11 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 0.0013 0.0107 -0.0408 93. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 94. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 95. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 96. (0.00048) RY*( 1) H 12 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 -0.0274 -0.0327 -0.0120 97. (0.00005) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 98. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 99. (0.00000) RY*( 4) H 12 s( 0.25%)p99.99( 99.75%) 100. (0.00309) RY*( 1) C 13 s( 0.07%)p99.99( 91.06%)d99.99( 8.87%) 0.0000 -0.0007 0.0266 -0.0017 0.0029 0.1147 -0.0160 -0.7872 -0.0128 -0.5266 0.0282 -0.0284 0.1295 0.0624 0.2578 101. (0.00283) RY*( 2) C 13 s( 0.01%)p 1.00( 91.02%)d 0.10( 8.97%) 0.0000 -0.0015 0.0069 -0.0035 -0.0226 -0.9456 -0.0032 -0.1209 0.0005 -0.0301 -0.2311 0.1824 0.0197 0.0495 0.0128 102. (0.00149) RY*( 3) C 13 s( 59.56%)p 0.65( 38.85%)d 0.03( 1.60%) 0.0000 -0.0069 0.7717 0.0035 -0.0032 0.0222 0.0268 -0.3303 -0.0378 0.5261 0.0179 -0.0040 -0.1136 -0.0343 0.0393 103. (0.00029) RY*( 4) C 13 s( 37.65%)p 1.56( 58.67%)d 0.10( 3.68%) 0.0000 0.0167 0.5871 0.1777 0.0013 -0.0363 -0.0200 0.4336 0.0292 -0.6294 -0.0072 -0.0018 -0.1511 -0.0760 0.0903 104. (0.00002) RY*( 5) C 13 s( 0.72%)p 7.87( 5.70%)d99.99( 93.58%) 105. (0.00002) RY*( 6) C 13 s( 0.14%)p22.82( 3.19%)d99.99( 96.67%) 106. (0.00002) RY*( 7) C 13 s( 3.54%)p 0.69( 2.45%)d26.59( 94.01%) 107. (0.00001) RY*( 8) C 13 s( 1.07%)p 0.73( 0.77%)d92.14( 98.16%) 108. (0.00002) RY*( 9) C 13 s( 3.68%)p 1.71( 6.28%)d24.48( 90.04%) 109. (0.00000) RY*(10) C 13 s( 93.55%)p 0.03( 2.37%)d 0.04( 4.08%) 110. (0.00062) RY*( 1) H 14 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 -0.0124 -0.0358 0.0169 111. (0.00006) RY*( 2) H 14 s( 0.12%)p99.99( 99.88%) 112. (0.00005) RY*( 3) H 14 s( 0.02%)p99.99( 99.98%) 113. (0.00001) RY*( 4) H 14 s( 0.09%)p99.99( 99.91%) 114. (0.00050) RY*( 1) H 15 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 0.0015 0.0108 0.0408 115. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 116. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 117. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 118. (0.00048) RY*( 1) H 16 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 -0.0275 -0.0326 0.0120 119. (0.00005) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 120. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 121. (0.00000) RY*( 4) H 16 s( 0.25%)p99.99( 99.75%) 122. (0.01850) RY*( 1) C 17 s( 17.98%)p 4.53( 81.39%)d 0.03( 0.63%) 0.0000 0.0440 0.4154 -0.0725 0.0589 -0.7990 -0.0231 0.4141 0.0000 -0.0006 -0.0486 0.0001 0.0000 0.0482 -0.0399 123. (0.00266) RY*( 2) C 17 s( 0.00%)p 1.00( 85.45%)d 0.17( 14.55%) 0.0000 0.0000 -0.0001 -0.0001 0.0000 -0.0004 0.0000 0.0008 0.0236 0.9241 -0.0003 -0.3169 0.2124 -0.0002 -0.0004 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 0.0736 0.0336 0.5541 0.0170 0.6970 0.0000 -0.0004 -0.1678 0.0000 0.0000 -0.1602 0.0127 125. (0.00086) RY*( 4) C 17 s( 67.50%)p 0.32( 21.75%)d 0.16( 10.75%) 0.0000 -0.0087 0.7566 0.3202 0.0281 0.1321 -0.0161 -0.4461 0.0000 0.0005 0.2556 -0.0002 0.0002 0.2052 -0.0027 126. (0.00009) RY*( 5) C 17 s( 66.81%)p 0.06( 4.04%)d 0.44( 29.15%) 127. (0.00003) RY*( 6) C 17 s( 0.00%)p 1.00( 7.01%)d13.26( 92.99%) 128. (0.00002) RY*( 7) C 17 s( 23.31%)p 0.28( 6.59%)d 3.01( 70.11%) 129. (0.00001) RY*( 8) C 17 s( 8.93%)p 0.68( 6.11%)d 9.51( 84.95%) 130. (0.00001) RY*( 9) C 17 s( 0.00%)p 1.00( 7.59%)d12.17( 92.41%) 131. (0.00000) RY*(10) C 17 s( 0.22%)p 3.86( 0.86%)d99.99( 98.91%) 132. (0.00222) RY*( 1) N 18 s( 72.04%)p 0.38( 27.08%)d 0.01( 0.89%) 0.0000 0.0254 0.8482 0.0180 -0.0314 0.3755 0.0183 -0.3584 0.0000 0.0008 0.0352 0.0000 0.0000 -0.0770 0.0411 133. (0.00016) RY*( 2) N 18 s( 21.24%)p 2.90( 61.55%)d 0.81( 17.22%) 0.0000 -0.0221 0.4450 -0.1178 -0.0034 -0.7699 0.0008 0.1506 0.0000 -0.0001 -0.3232 0.0005 -0.0003 0.1527 -0.2107 134. (0.00002) RY*( 3) N 18 s( 6.61%)p12.61( 83.29%)d 1.53( 10.10%) 135. (0.00000) RY*( 4) N 18 s( 96.05%)p 0.04( 3.86%)d 0.00( 0.09%) 136. (0.00001) RY*( 5) N 18 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 137. (0.00000) RY*( 6) N 18 s( 2.81%)p 4.21( 11.86%)d30.32( 85.33%) 138. (0.00000) RY*( 7) N 18 s( 0.00%)p 1.00( 0.33%)d99.99( 99.67%) 139. (0.00000) RY*( 8) N 18 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 140. (0.00000) RY*( 9) N 18 s( 0.41%)p21.79( 8.96%)d99.99( 90.63%) 141. (0.00000) RY*(10) N 18 s( 0.77%)p 5.64( 4.32%)d99.99( 94.91%) 142. (0.04333) BD*( 1) N 1 - C 2 ( 35.47%) 0.5956* N 1 s( 24.07%)p 3.15( 75.89%)d 0.00( 0.04%) 0.0000 -0.4906 0.0010 -0.0003 -0.6601 0.0021 -0.5685 -0.0037 0.0007 0.0000 -0.0166 0.0000 0.0000 -0.0024 0.0097 ( 64.53%) -0.8033* C 2 s( 20.81%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 -0.4557 0.0204 0.0000 0.6428 0.0249 0.6135 0.0174 -0.0007 0.0000 -0.0320 0.0000 0.0000 0.0011 0.0197 143. (0.01630) BD*( 1) N 1 - C 5 ( 33.36%) 0.5776* N 1 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 0.5022 0.0001 0.0000 -0.7473 -0.0013 0.4347 -0.0042 -0.0003 0.0000 -0.0136 0.0000 0.0000 0.0068 -0.0094 ( 66.64%) -0.8163* C 5 s( 20.57%)p 3.85( 79.26%)d 0.01( 0.17%) 0.0003 0.4529 -0.0236 0.0025 0.7719 0.0313 -0.4419 -0.0219 0.0003 0.0000 -0.0302 0.0000 0.0000 0.0178 -0.0207 144. (0.01787) BD*( 1) N 1 - C 9 ( 33.12%) 0.5755* N 1 s( 25.35%)p 2.94( 74.61%)d 0.00( 0.03%) 0.0000 0.5035 -0.0013 -0.0001 0.0510 -0.0011 -0.4944 -0.0009 -0.7065 0.0008 -0.0011 -0.0018 0.0140 -0.0045 0.0092 ( 66.88%) -0.8178* C 9 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) 0.0003 0.4491 -0.0244 0.0023 -0.0437 -0.0037 0.5147 0.0216 0.7264 0.0328 -0.0018 -0.0029 0.0336 -0.0117 0.0203 145. (0.01787) BD*( 1) N 1 - C 13 ( 33.12%) 0.5755* N 1 s( 25.36%)p 2.94( 74.61%)d 0.00( 0.03%) 0.0000 0.5036 -0.0013 -0.0001 0.0512 -0.0011 -0.4930 -0.0009 0.7074 -0.0008 -0.0011 0.0019 -0.0140 -0.0045 0.0092 ( 66.88%) -0.8178* C 13 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) 0.0003 0.4491 -0.0244 0.0023 -0.0439 -0.0037 0.5133 0.0215 -0.7274 -0.0328 -0.0018 0.0029 -0.0335 -0.0117 0.0204 146. (0.01269) BD*( 1) C 2 - H 3 ( 34.60%) 0.5883* C 2 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) 0.0003 -0.5110 -0.0071 0.0006 0.0962 -0.0139 -0.4793 -0.0127 -0.7062 0.0193 0.0025 0.0019 -0.0161 0.0037 -0.0132 ( 65.40%) -0.8087* H 3 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 -0.0007 0.0153 0.0180 147. (0.01269) BD*( 1) C 2 - H 4 ( 34.60%) 0.5883* C 2 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) 0.0003 -0.5110 -0.0071 0.0006 0.0963 -0.0139 -0.4779 -0.0127 0.7071 -0.0193 0.0025 -0.0019 0.0161 0.0036 -0.0132 ( 65.40%) -0.8087* H 4 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 -0.0007 0.0152 -0.0180 148. (0.02336) BD*( 1) C 2 - C 17 ( 48.65%) 0.6975* C 2 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 -0.5195 0.0093 -0.0016 -0.7524 -0.0109 0.4036 -0.0128 -0.0003 0.0000 0.0205 0.0000 0.0000 -0.0105 0.0126 ( 51.35%) -0.7166* C 17 s( 52.03%)p 0.92( 47.93%)d 0.00( 0.04%) 0.0000 -0.7202 -0.0407 -0.0020 0.6222 -0.0128 -0.3031 -0.0093 0.0003 0.0000 0.0114 0.0000 0.0000 -0.0124 0.0105 149. (0.00470) BD*( 1) C 5 - H 6 ( 36.45%) 0.6037* C 5 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 0.0232 0.0248 -0.4841 -0.0045 -0.7065 0.0116 -0.0018 -0.0020 -0.0177 0.0057 -0.0132 ( 63.55%) -0.7972* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0052 0.0141 0.0177 150. (0.00470) BD*( 1) C 5 - H 7 ( 36.45%) 0.6037* C 5 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 0.0233 0.0248 -0.4831 -0.0045 0.7071 -0.0116 -0.0018 0.0020 0.0177 0.0057 -0.0133 ( 63.55%) -0.7972* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0052 0.0141 -0.0177 151. (0.00406) BD*( 1) C 5 - H 8 ( 36.18%) 0.6015* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5148 -0.0023 0.0004 0.6316 0.0112 0.5787 -0.0241 -0.0004 0.0000 -0.0196 0.0000 0.0000 0.0024 0.0110 ( 63.82%) -0.7988* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0197 -0.0122 0.0000 152. (0.00555) BD*( 1) C 9 - H 10 ( 35.86%) 0.5988* C 9 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 -0.7481 0.0135 0.4119 0.0088 -0.0181 0.0226 0.0149 -0.0039 0.0022 -0.0121 0.0110 ( 64.14%) -0.8009* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 0.0192 -0.0130 -0.0033 153. (0.00443) BD*( 1) C 9 - H 11 ( 36.52%) 0.6043* C 9 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 0.0568 -0.0020 -0.5144 0.0250 0.6834 0.0117 0.0019 -0.0023 0.0200 0.0089 -0.0065 ( 63.48%) -0.7968* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0012 0.0096 -0.0211 154. (0.00412) BD*( 1) C 9 - H 12 ( 36.34%) 0.6028* C 9 s( 26.51%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 -0.6589 0.0134 -0.5463 -0.0062 0.0310 -0.0220 0.0184 -0.0040 -0.0033 0.0058 -0.0110 ( 63.66%) -0.7979* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0160 0.0164 0.0032 155. (0.00556) BD*( 1) C 13 - H 14 ( 35.86%) 0.5988* C 13 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 -0.7479 0.0135 0.4123 0.0088 0.0177 -0.0227 0.0149 0.0039 -0.0022 -0.0120 0.0110 ( 64.14%) -0.8009* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 0.0192 -0.0130 0.0033 156. (0.00444) BD*( 1) C 13 - H 15 ( 36.52%) 0.6043* C 13 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 0.0561 -0.0020 -0.5158 0.0250 -0.6825 -0.0118 0.0019 0.0023 -0.0200 0.0090 -0.0065 ( 63.48%) -0.7968* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0012 0.0096 0.0211 157. (0.00412) BD*( 1) C 13 - H 16 ( 36.34%) 0.6028* C 13 s( 26.51%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 -0.6592 0.0134 -0.5461 -0.0061 -0.0295 0.0220 0.0184 0.0039 0.0033 0.0058 -0.0110 ( 63.66%) -0.7979* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0160 0.0164 -0.0033 158. (0.00989) BD*( 1) C 17 - N 18 ( 57.32%) 0.7571* C 17 s( 47.95%)p 1.09( 52.03%)d 0.00( 0.02%) -0.0002 0.6910 -0.0450 -0.0044 0.6290 0.0592 -0.3470 -0.0265 0.0005 0.0000 -0.0114 0.0000 0.0000 0.0068 -0.0084 ( 42.68%) -0.6533* N 18 s( 45.15%)p 1.21( 54.49%)d 0.01( 0.36%) 0.0000 0.6707 -0.0407 0.0003 -0.6637 -0.0069 0.3230 0.0044 -0.0005 0.0000 -0.0412 0.0001 0.0000 0.0315 -0.0303 159. (0.02866) 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 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0011 0.0000 0.9996 -0.0159 0.0000 0.0193 -0.0133 0.0000 0.0000 ( 47.13%) -0.6865* N 18 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0012 0.0000 0.9979 0.0143 -0.0001 -0.0574 0.0278 0.0000 -0.0001 160. (0.01520) BD*( 3) C 17 - N 18 ( 50.64%) 0.7116* C 17 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) -0.0001 0.0255 -0.0157 -0.0026 0.4601 -0.0087 0.8869 -0.0209 -0.0010 0.0000 0.0102 0.0000 0.0000 0.0174 0.0011 ( 49.36%) -0.7026* N 18 s( 0.03%)p99.99( 99.57%)d15.39( 0.40%) 0.0000 0.0160 -0.0026 0.0004 0.4497 0.0058 0.8906 0.0143 -0.0010 0.0000 -0.0386 0.0000 -0.0001 -0.0506 0.0003 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - C 2 90.0 42.0 -- -- -- 90.0 223.4 1.4 17. BD ( 1) C 17 - N 18 90.0 332.5 90.0 331.5 1.0 90.0 154.0 1.5 18. BD ( 2) C 17 - N 18 90.0 332.5 0.1 93.4 90.0 0.1 98.9 90.0 19. BD ( 3) C 17 - N 18 90.0 332.5 90.1 62.5 89.9 90.1 63.3 89.2 27. LP ( 1) N 18 -- -- 90.0 332.4 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - C 2 / 56. RY*( 1) C 5 1.30 1.60 0.041 1. BD ( 1) N 1 - C 2 / 79. RY*( 2) C 9 0.86 1.60 0.033 1. BD ( 1) N 1 - C 2 /101. RY*( 2) C 13 0.86 1.60 0.033 1. BD ( 1) N 1 - C 2 /124. RY*( 3) C 17 0.61 1.62 0.028 1. BD ( 1) N 1 - C 2 /144. BD*( 1) N 1 - C 9 0.53 0.97 0.020 1. BD ( 1) N 1 - C 2 /145. BD*( 1) N 1 - C 13 0.53 0.97 0.020 1. BD ( 1) N 1 - C 2 /151. BD*( 1) C 5 - H 8 0.97 1.19 0.031 1. BD ( 1) N 1 - C 2 /154. BD*( 1) C 9 - H 12 0.95 1.19 0.030 1. BD ( 1) N 1 - C 2 /157. BD*( 1) C 13 - H 16 0.95 1.19 0.030 1. BD ( 1) N 1 - C 2 /158. BD*( 1) C 17 - N 18 2.05 1.64 0.052 1. BD ( 1) N 1 - C 2 /160. BD*( 3) C 17 - N 18 2.08 0.85 0.038 2. BD ( 1) N 1 - C 5 / 39. RY*( 2) C 2 1.13 1.57 0.038 2. BD ( 1) N 1 - C 5 / 79. RY*( 2) C 9 0.82 1.60 0.032 2. BD ( 1) N 1 - C 5 /101. RY*( 2) C 13 0.82 1.60 0.032 2. BD ( 1) N 1 - C 5 /142. BD*( 1) N 1 - C 2 0.71 0.94 0.023 2. BD ( 1) N 1 - C 5 /144. BD*( 1) N 1 - C 9 0.68 0.97 0.023 2. BD ( 1) N 1 - C 5 /145. BD*( 1) N 1 - C 13 0.68 0.97 0.023 2. BD ( 1) N 1 - C 5 /148. BD*( 1) C 2 - C 17 1.59 1.18 0.039 2. BD ( 1) N 1 - C 5 /152. BD*( 1) C 9 - H 10 1.05 1.20 0.032 2. BD ( 1) N 1 - C 5 /155. BD*( 1) C 13 - H 14 1.05 1.20 0.032 3. BD ( 1) N 1 - C 9 / 38. RY*( 1) C 2 1.22 1.81 0.042 3. BD ( 1) N 1 - C 9 / 57. RY*( 2) C 5 0.95 1.60 0.035 3. BD ( 1) N 1 - C 9 /100. RY*( 1) C 13 1.27 1.59 0.040 3. BD ( 1) N 1 - C 9 /142. BD*( 1) N 1 - C 2 0.56 0.94 0.021 3. BD ( 1) N 1 - C 9 /143. BD*( 1) N 1 - C 5 0.71 0.96 0.023 3. BD ( 1) N 1 - C 9 /145. BD*( 1) N 1 - C 13 0.64 0.96 0.022 3. BD ( 1) N 1 - C 9 /146. BD*( 1) C 2 - H 3 0.99 1.17 0.030 3. BD ( 1) N 1 - C 9 /149. BD*( 1) C 5 - H 6 1.06 1.18 0.032 3. BD ( 1) N 1 - C 9 /156. BD*( 1) C 13 - H 15 1.01 1.19 0.031 4. BD ( 1) N 1 - C 13 / 38. RY*( 1) C 2 1.22 1.81 0.042 4. BD ( 1) N 1 - C 13 / 57. RY*( 2) C 5 0.95 1.60 0.035 4. BD ( 1) N 1 - C 13 / 78. RY*( 1) C 9 1.27 1.59 0.040 4. BD ( 1) N 1 - C 13 /142. BD*( 1) N 1 - C 2 0.56 0.94 0.021 4. BD ( 1) N 1 - C 13 /143. BD*( 1) N 1 - C 5 0.71 0.96 0.023 4. BD ( 1) N 1 - C 13 /144. BD*( 1) N 1 - C 9 0.64 0.96 0.022 4. BD ( 1) N 1 - C 13 /147. BD*( 1) C 2 - H 4 0.99 1.17 0.030 4. BD ( 1) N 1 - C 13 /150. BD*( 1) C 5 - H 7 1.06 1.18 0.032 4. BD ( 1) N 1 - C 13 /153. BD*( 1) C 9 - H 11 1.01 1.19 0.031 5. BD ( 1) C 2 - H 3 /123. RY*( 2) C 17 1.12 1.45 0.036 5. BD ( 1) C 2 - H 3 /144. BD*( 1) N 1 - C 9 2.63 0.78 0.041 5. BD ( 1) C 2 - H 3 /148. BD*( 1) C 2 - C 17 0.97 0.99 0.028 5. BD ( 1) C 2 - H 3 /158. BD*( 1) C 17 - N 18 3.72 1.46 0.066 5. BD ( 1) C 2 - H 3 /159. BD*( 2) C 17 - N 18 4.47 0.67 0.049 5. BD ( 1) C 2 - H 3 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 6. BD ( 1) C 2 - H 4 /123. RY*( 2) C 17 1.12 1.45 0.036 6. BD ( 1) C 2 - H 4 /145. BD*( 1) N 1 - C 13 2.63 0.78 0.041 6. BD ( 1) C 2 - H 4 /148. BD*( 1) C 2 - C 17 0.97 0.99 0.028 6. BD ( 1) C 2 - H 4 /158. BD*( 1) C 17 - N 18 3.72 1.46 0.066 6. BD ( 1) C 2 - H 4 /159. BD*( 2) C 17 - N 18 4.46 0.67 0.049 6. BD ( 1) C 2 - H 4 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 7. BD ( 1) C 2 - C 17 /132. RY*( 1) N 18 2.55 2.46 0.071 7. BD ( 1) C 2 - C 17 /143. BD*( 1) N 1 - C 5 1.53 0.96 0.034 7. BD ( 1) C 2 - C 17 /146. BD*( 1) C 2 - H 3 0.61 1.16 0.024 7. BD ( 1) C 2 - C 17 /147. BD*( 1) C 2 - H 4 0.61 1.16 0.024 7. BD ( 1) C 2 - C 17 /158. BD*( 1) C 17 - N 18 5.11 1.63 0.082 8. BD ( 1) C 5 - H 6 /144. BD*( 1) N 1 - C 9 2.55 0.77 0.040 9. BD ( 1) C 5 - H 7 /145. BD*( 1) N 1 - C 13 2.55 0.77 0.040 10. BD ( 1) C 5 - H 8 /142. BD*( 1) N 1 - C 2 2.64 0.74 0.040 11. BD ( 1) C 9 - H 10 /143. BD*( 1) N 1 - C 5 2.58 0.76 0.040 12. BD ( 1) C 9 - H 11 /145. BD*( 1) N 1 - C 13 2.59 0.77 0.040 13. BD ( 1) C 9 - H 12 /142. BD*( 1) N 1 - C 2 3.00 0.74 0.042 14. BD ( 1) C 13 - H 14 /143. BD*( 1) N 1 - C 5 2.58 0.76 0.040 15. BD ( 1) C 13 - H 15 /144. BD*( 1) N 1 - C 9 2.59 0.77 0.040 16. BD ( 1) C 13 - H 16 /142. BD*( 1) N 1 - C 2 3.00 0.74 0.042 17. BD ( 1) C 17 - N 18 / 40. RY*( 3) C 2 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 /148. BD*( 1) C 2 - C 17 5.25 1.47 0.079 18. BD ( 2) C 17 - N 18 /146. BD*( 1) C 2 - H 3 2.02 0.76 0.035 18. BD ( 2) C 17 - N 18 /147. BD*( 1) C 2 - H 4 2.02 0.76 0.035 19. BD ( 3) C 17 - N 18 / 41. RY*( 4) C 2 0.50 1.70 0.026 19. BD ( 3) C 17 - N 18 /142. BD*( 1) N 1 - C 2 6.38 0.53 0.052 19. BD ( 3) C 17 - N 18 /146. BD*( 1) C 2 - H 3 0.62 0.76 0.019 19. BD ( 3) C 17 - N 18 /147. BD*( 1) C 2 - H 4 0.62 0.76 0.019 20. CR ( 1) N 1 / 58. RY*( 3) C 5 0.76 15.43 0.097 20. CR ( 1) N 1 / 80. RY*( 3) C 9 0.78 15.39 0.098 20. CR ( 1) N 1 /102. RY*( 3) C 13 0.78 15.39 0.098 21. CR ( 1) C 2 / 36. RY*( 9) N 1 0.74 11.12 0.081 21. CR ( 1) C 2 / 48. RY*( 1) H 3 0.56 10.82 0.069 21. CR ( 1) C 2 / 52. RY*( 1) H 4 0.56 10.82 0.069 21. CR ( 1) C 2 /122. RY*( 1) C 17 1.23 10.86 0.104 21. CR ( 1) C 2 /158. BD*( 1) C 17 - N 18 3.56 11.06 0.177 22. CR ( 1) C 5 / 66. RY*( 1) H 6 0.54 10.77 0.068 22. CR ( 1) C 5 / 70. RY*( 1) H 7 0.54 10.77 0.068 22. CR ( 1) C 5 / 74. RY*( 1) H 8 0.55 10.76 0.069 23. CR ( 1) C 9 / 88. RY*( 1) H 10 0.62 10.81 0.073 23. CR ( 1) C 9 / 92. RY*( 1) H 11 0.53 10.76 0.068 23. CR ( 1) C 9 / 96. RY*( 1) H 12 0.54 10.76 0.068 24. CR ( 1) C 13 /110. RY*( 1) H 14 0.62 10.81 0.073 24. CR ( 1) C 13 /114. RY*( 1) H 15 0.53 10.76 0.068 24. CR ( 1) C 13 /118. RY*( 1) H 16 0.54 10.76 0.068 25. CR ( 1) C 17 / 39. RY*( 2) C 2 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 /148. BD*( 1) C 2 - 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 /148. BD*( 1) C 2 - C 17 12.71 0.94 0.098 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H11N2) 1. BD ( 1) N 1 - C 2 1.97745 -0.92401 160(v),158(v),56(v),151(v) 157(v),154(v),101(v),79(v) 124(v),145(g),144(g) 2. BD ( 1) N 1 - C 5 1.98350 -0.92289 148(v),39(v),155(v),152(v) 79(v),101(v),142(g),145(g) 144(g) 3. BD ( 1) N 1 - C 9 1.98448 -0.92018 100(v),38(v),149(v),156(v) 146(v),57(v),143(g),145(g) 142(g) 4. BD ( 1) N 1 - C 13 1.98448 -0.92024 78(v),38(v),150(v),153(v) 147(v),57(v),143(g),144(g) 142(g) 5. BD ( 1) C 2 - H 3 1.97040 -0.74006 159(v),158(v),144(v),123(v) 160(v),148(g) 6. BD ( 1) C 2 - H 4 1.97041 -0.74006 159(v),158(v),145(v),123(v) 160(v),148(g) 7. BD ( 1) C 2 - C 17 1.98886 -0.91559 158(g),132(v),143(v),147(g) 146(g) 8. BD ( 1) C 5 - H 6 1.99103 -0.72679 144(v) 9. BD ( 1) C 5 - H 7 1.99103 -0.72679 145(v) 10. BD ( 1) C 5 - H 8 1.98974 -0.72523 142(v) 11. BD ( 1) C 9 - H 10 1.98996 -0.72015 143(v) 12. BD ( 1) C 9 - H 11 1.99102 -0.72199 145(v) 13. BD ( 1) C 9 - H 12 1.98975 -0.72133 142(v) 14. BD ( 1) C 13 - H 14 1.98996 -0.72014 143(v) 15. BD ( 1) C 13 - H 15 1.99101 -0.72198 144(v) 16. BD ( 1) C 13 - H 16 1.98975 -0.72134 142(v) 17. BD ( 1) C 17 - N 18 1.99595 -1.21719 148(g),122(g),40(v) 18. BD ( 2) C 17 - N 18 1.98640 -0.50922 147(v),146(v) 19. BD ( 3) C 17 - N 18 1.96827 -0.50996 142(v),147(v),146(v),41(v) 20. CR ( 1) N 1 1.99949 -14.50021 102(v),80(v),58(v) 21. CR ( 1) C 2 1.99915 -10.34252 158(v),122(v),36(v),48(v) 52(v) 22. CR ( 1) C 5 1.99946 -10.30705 74(v),66(v),70(v) 23. CR ( 1) C 9 1.99945 -10.30162 88(v),96(v),92(v) 24. CR ( 1) C 13 1.99945 -10.30160 110(v),118(v),114(v) 25. CR ( 1) C 17 1.99940 -10.27374 39(v),132(v),133(v),158(g) 26. CR ( 1) N 18 1.99965 -14.25139 122(v),148(v) 27. LP ( 1) N 18 1.96784 -0.68178 122(v),148(v),126(v) 28. RY*( 1) N 1 0.00075 1.51311 29. RY*( 2) N 1 0.00075 1.57209 30. RY*( 3) N 1 0.00068 1.71968 31. RY*( 4) N 1 0.00065 1.94770 32. RY*( 5) N 1 0.00061 1.72993 33. RY*( 6) N 1 0.00057 2.03470 34. RY*( 7) N 1 0.00040 1.26544 35. RY*( 8) N 1 0.00022 1.12438 36. RY*( 9) N 1 0.00020 0.77703 37. RY*( 10) N 1 0.00001 3.81909 38. RY*( 1) C 2 0.00384 0.88530 39. RY*( 2) C 2 0.00324 0.64934 40. RY*( 3) C 2 0.00182 1.19157 41. RY*( 4) C 2 0.00063 1.18665 42. RY*( 5) C 2 0.00038 1.94425 43. RY*( 6) C 2 0.00037 1.33241 44. RY*( 7) C 2 0.00004 1.99921 45. RY*( 8) C 2 0.00003 4.09575 46. RY*( 9) C 2 0.00001 1.97664 47. RY*( 10) C 2 0.00001 1.99178 48. RY*( 1) H 3 0.00094 0.47825 49. RY*( 2) H 3 0.00005 2.15877 50. RY*( 3) H 3 0.00005 2.19133 51. RY*( 4) H 3 0.00001 2.74346 52. RY*( 1) H 4 0.00094 0.47820 53. RY*( 2) H 4 0.00005 2.15886 54. RY*( 3) H 4 0.00005 2.19131 55. RY*( 4) H 4 0.00001 2.74343 56. RY*( 1) C 5 0.00310 0.67167 57. RY*( 2) C 5 0.00304 0.67761 58. RY*( 3) C 5 0.00137 0.93112 59. RY*( 4) C 5 0.00027 0.82974 60. RY*( 5) C 5 0.00002 2.12013 61. RY*( 6) C 5 0.00001 1.80891 62. RY*( 7) C 5 0.00001 2.19228 63. RY*( 8) C 5 0.00002 1.86324 64. RY*( 9) C 5 0.00001 2.13783 65. RY*( 10) C 5 0.00000 3.86294 66. RY*( 1) H 6 0.00051 0.46157 67. RY*( 2) H 6 0.00005 2.15113 68. RY*( 3) H 6 0.00005 2.15459 69. RY*( 4) H 6 0.00000 2.75748 70. RY*( 1) H 7 0.00051 0.46157 71. RY*( 2) H 7 0.00005 2.15111 72. RY*( 3) H 7 0.00005 2.15460 73. RY*( 4) H 7 0.00000 2.75748 74. RY*( 1) H 8 0.00046 0.45757 75. RY*( 2) H 8 0.00005 2.15432 76. RY*( 3) H 8 0.00006 2.15938 77. RY*( 4) H 8 0.00000 2.76452 78. RY*( 1) C 9 0.00309 0.66730 79. RY*( 2) C 9 0.00283 0.67227 80. RY*( 3) C 9 0.00149 0.88998 81. RY*( 4) C 9 0.00029 0.83137 82. RY*( 5) C 9 0.00002 2.20337 83. RY*( 6) C 9 0.00002 1.83012 84. RY*( 7) C 9 0.00002 2.11216 85. RY*( 8) C 9 0.00001 1.97522 86. RY*( 9) C 9 0.00002 2.07603 87. RY*( 10) C 9 0.00000 3.83396 88. RY*( 1) H 10 0.00062 0.50562 89. RY*( 2) H 10 0.00006 2.18101 90. RY*( 3) H 10 0.00005 2.16959 91. RY*( 4) H 10 0.00001 2.75523 92. RY*( 1) H 11 0.00050 0.46294 93. RY*( 2) H 11 0.00006 2.16409 94. RY*( 3) H 11 0.00005 2.14669 95. RY*( 4) H 11 0.00000 2.76600 96. RY*( 1) H 12 0.00048 0.46247 97. RY*( 2) H 12 0.00005 2.16544 98. RY*( 3) H 12 0.00005 2.14717 99. RY*( 4) H 12 0.00000 2.76653 100. RY*( 1) C 13 0.00309 0.66733 101. RY*( 2) C 13 0.00283 0.67240 102. RY*( 3) C 13 0.00149 0.89001 103. RY*( 4) C 13 0.00029 0.83141 104. RY*( 5) C 13 0.00002 2.20359 105. RY*( 6) C 13 0.00002 1.82976 106. RY*( 7) C 13 0.00002 2.11193 107. RY*( 8) C 13 0.00001 1.97546 108. RY*( 9) C 13 0.00002 2.07603 109. RY*( 10) C 13 0.00000 3.83409 110. RY*( 1) H 14 0.00062 0.50560 111. RY*( 2) H 14 0.00006 2.18106 112. RY*( 3) H 14 0.00005 2.16959 113. RY*( 4) H 14 0.00001 2.75520 114. RY*( 1) H 15 0.00050 0.46297 115. RY*( 2) H 15 0.00006 2.16413 116. RY*( 3) H 15 0.00005 2.14669 117. RY*( 4) H 15 0.00000 2.76597 118. RY*( 1) H 16 0.00048 0.46247 119. RY*( 2) H 16 0.00005 2.16543 120. RY*( 3) H 16 0.00005 2.14719 121. RY*( 4) H 16 0.00000 2.76653 122. RY*( 1) C 17 0.01850 0.52131 123. RY*( 2) C 17 0.00266 0.70676 124. RY*( 3) C 17 0.00211 0.69749 125. RY*( 4) C 17 0.00086 0.93544 126. RY*( 5) C 17 0.00009 3.80439 127. RY*( 6) C 17 0.00003 1.72154 128. RY*( 7) C 17 0.00002 2.41741 129. RY*( 8) C 17 0.00001 2.26257 130. RY*( 9) C 17 0.00001 1.86693 131. RY*( 10) C 17 0.00000 1.71771 132. RY*( 1) N 18 0.00222 1.54139 133. RY*( 2) N 18 0.00016 1.12177 134. RY*( 3) N 18 0.00002 0.98061 135. RY*( 4) N 18 0.00000 3.81630 136. RY*( 5) N 18 0.00001 0.64923 137. RY*( 6) N 18 0.00000 1.82126 138. RY*( 7) N 18 0.00000 1.69338 139. RY*( 8) N 18 0.00000 1.61321 140. RY*( 9) N 18 0.00000 1.68706 141. RY*( 10) N 18 0.00000 1.64832 142. BD*( 1) N 1 - C 2 0.04333 0.01914 143. BD*( 1) N 1 - C 5 0.01630 0.04350 144. BD*( 1) N 1 - C 9 0.01787 0.04445 145. BD*( 1) N 1 - C 13 0.01787 0.04454 146. BD*( 1) C 2 - H 3 0.01269 0.24917 147. BD*( 1) C 2 - H 4 0.01269 0.24916 148. BD*( 1) C 2 - C 17 0.02336 0.25333 149. BD*( 1) C 5 - H 6 0.00470 0.26293 150. BD*( 1) C 5 - H 7 0.00470 0.26292 151. BD*( 1) C 5 - H 8 0.00406 0.26671 152. BD*( 1) C 9 - H 10 0.00555 0.27685 153. BD*( 1) C 9 - H 11 0.00443 0.26687 154. BD*( 1) C 9 - H 12 0.00412 0.26945 155. BD*( 1) C 13 - H 14 0.00556 0.27685 156. BD*( 1) C 13 - H 15 0.00444 0.26684 157. BD*( 1) C 13 - H 16 0.00412 0.26947 158. BD*( 1) C 17 - N 18 0.00989 0.71762 159. BD*( 2) C 17 - N 18 0.02866 -0.07052 160. BD*( 3) C 17 - N 18 0.01520 -0.07047 ------------------------------- Total Lewis 53.68734 ( 99.4210%) Valence non-Lewis 0.23956 ( 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-291|SP|RB3LYP|6-31G(d,p)|C5H11N2(1+)|ACC212 |12-Mar-2015|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity in tegral=grid=ultrafine||opt_CN_Cat_NBO||1,1|N,0,-0.66697968,0.01857047, -0.00002308|C,0,0.46830131,-1.00190262,0.00111937|H,0,0.35385186,-1.62 936284,-0.88711443|H,0,0.35364809,-1.62769341,0.89051864|C,0,-1.974814 17,-0.73923399,0.00049237|H,0,-2.02686357,-1.36055001,-0.89404313|H,0, -2.02696071,-1.35934553,0.89586489|H,0,-2.79157481,-0.01785665,-0.0000 1126|C,0,-0.58604849,0.88810804,1.23659105|H,0,0.36229528,1.42477002,1 .23217185|H,0,-0.65652909,0.25232229,2.11970427|H,0,-1.41761327,1.5920 6759,1.214711|C,0,-0.58573938,0.88565734,-1.23822782|H,0,0.36240114,1. 42268904,-1.23431445|H,0,-0.65533282,0.2480911,-2.12015024|H,0,-1.4177 0661,1.58918013,-1.21817589|C,0,1.77673059,-0.35428254,0.00052743|N,0, 2.80552329,0.18080252,-0.00028773||Version=EM64W-G09RevD.01|State=1-A| HF=-306.3937638|RMSD=5.243e-009|Dipole=-2.2325514,-0.397687,0.0005201| Quadrupole=-3.3502661,2.0267102,1.3235559,-1.37788,0.0015515,-0.000300 1|PG=C01 [X(C5H11N2)]||@ A BIRD IN THE HAND IS SAFER THAN ONE OVERHEAD. -- NEWTON'S SEVENTH LAW Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 12 11:58:02 2015.