Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/609273/Gau-10873.inp" -scrdir="/scratch/webmo-5066/609273/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 10874. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 11-Mar-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ---------- C12H17(+1) ---------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 H 7 B7 2 A6 1 D5 0 H 7 B8 2 A7 1 D6 0 H 7 B9 2 A8 1 D7 0 H 2 B10 1 A9 3 D8 0 C 1 B11 2 A10 3 D9 0 C 12 B12 1 A11 2 D10 0 C 13 B13 12 A12 1 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 12 B16 13 A15 14 D14 0 H 17 B17 12 A16 13 D15 0 H 16 B18 17 A17 12 D16 0 C 15 B19 16 A18 17 D17 0 C 20 B20 15 A19 16 D18 0 H 21 B21 20 A20 15 D19 0 H 21 B22 20 A21 15 D20 0 H 21 B23 20 A22 15 D21 0 H 20 B24 21 A23 22 D22 0 H 14 B25 13 A24 12 D23 0 H 13 B26 12 A25 17 D24 0 H 1 B27 2 A26 3 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.54 B2 1.54 B3 1.09 B4 1.09 B5 1.09 B6 1.54 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.54 B12 1.4245 B13 1.4245 B14 1.4245 B15 1.4245 B16 1.4245 B17 1.09 B18 1.09 B19 1.54 B20 1.54 B21 1.09 B22 1.09 B23 1.09 B24 1.09 B25 1.09 B26 1.09 B27 1.09 B28 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 120. A12 120. A13 120. A14 120. A15 120. A16 120. A17 120. A18 120. A19 120. A20 109.47122 A21 109.47122 A22 109.47122 A23 120. A24 120. A25 120. A26 109.47122 A27 109.47122 D1 -180. D2 -60. D3 60. D4 120. D5 180. D6 -60. D7 60. D8 -120. D9 -180. D10 180. D11 180. D12 0. D13 0. D14 0. D15 180. D16 -180. D17 180. D18 180. D19 180. D20 -60. D21 60. D22 0. D23 180. D24 180. D25 60. D26 -60. 15 tetrahedral angles replaced. 15 tetrahedral angles replaced. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.451926 0.000000 2.053333 4 1 0 1.451926 0.000000 3.143333 5 1 0 1.965757 -0.889981 1.690000 6 1 0 1.965757 0.889981 1.690000 7 6 0 -0.725963 1.257405 2.053333 8 1 0 -0.725963 1.257405 3.143333 9 1 0 -0.212132 2.147386 1.690000 10 1 0 -1.753625 1.257405 1.690000 11 1 0 -0.513831 -0.889981 1.903333 12 6 0 -1.451926 0.000000 -0.513333 13 6 0 -1.712224 0.000000 -1.913849 14 6 0 -3.055255 -0.000000 -2.388683 15 6 0 -4.137989 -0.000000 -1.463000 16 6 0 -3.877691 0.000000 -0.062484 17 6 0 -2.534659 0.000000 0.412349 18 1 0 -2.335484 0.000000 1.483997 19 1 0 -4.706178 0.000000 0.645831 20 6 0 -5.589915 -0.000000 -1.976333 21 6 0 -5.871318 -0.000000 -3.490405 22 1 0 -6.948069 -0.000000 -3.659837 23 1 0 -5.432530 0.889981 -3.941513 24 1 0 -5.432530 -0.889981 -3.941513 25 1 0 -6.418402 -0.000000 -1.268019 26 1 0 -3.254430 -0.000000 -3.460331 27 1 0 -0.883737 0.000000 -2.622164 28 1 0 0.513831 -0.889981 -0.363333 29 1 0 0.513831 0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 H 3.462461 2.163046 1.090000 0.000000 5 H 2.740870 2.163046 1.090000 1.779963 0.000000 6 H 2.740870 2.163046 1.090000 1.779963 1.779963 7 C 2.514809 1.540000 2.514809 2.740870 3.462461 8 H 3.462461 2.163046 2.740870 2.514809 3.737486 9 H 2.740870 2.163046 2.740870 3.080996 3.737486 10 H 2.740870 2.163046 3.462461 3.737486 4.294772 11 H 2.163046 1.090000 2.163046 2.488748 2.488748 12 C 1.540000 2.514809 3.875582 4.669429 4.162607 13 C 2.567982 3.854969 5.074484 5.965479 5.225643 14 C 3.878194 4.976860 6.328206 7.135677 6.529800 15 C 4.389000 5.112823 6.603919 7.243304 6.927423 16 C 3.878194 4.195765 5.734239 6.219492 6.165156 17 C 2.567982 2.774184 4.311112 4.832301 4.762164 18 H 2.767081 2.336156 3.829963 4.134957 4.397179 19 H 4.750285 4.790370 6.316906 6.645281 6.811539 20 C 5.929000 6.603919 8.113306 8.706234 8.445250 21 C 6.830469 7.731581 9.184930 9.881112 9.436546 22 H 7.853029 8.678362 10.158751 10.809396 10.434036 23 H 6.770522 7.768618 9.172022 9.918813 9.466618 24 H 6.770522 7.768618 9.172022 9.918813 9.297773 25 H 6.542458 7.005773 8.542449 9.022310 8.935102 26 H 4.750285 5.966123 7.249157 8.109141 7.387038 27 H 2.767081 4.254950 5.226433 6.220634 5.244658 28 H 1.090000 2.163046 2.740870 3.737486 2.514809 29 H 1.090000 2.163046 2.740870 3.737486 3.080996 6 7 8 9 10 6 H 0.000000 7 C 2.740870 0.000000 8 H 3.080996 1.090000 0.000000 9 H 2.514809 1.090000 1.779963 0.000000 10 H 3.737486 1.090000 1.779963 1.779963 0.000000 11 H 3.059760 2.163046 2.488748 3.059760 2.488748 12 C 4.162607 2.948875 3.934374 3.317082 2.554754 13 C 5.225643 4.276952 5.303666 4.455252 3.817134 14 C 6.529800 5.170897 6.132689 5.415743 4.462170 15 C 6.927423 5.058418 5.868671 5.474032 4.148213 16 C 6.165156 3.998892 4.668160 4.595518 3.027197 17 C 4.762164 2.746867 3.508664 3.411421 1.955370 18 H 4.397179 2.120323 2.631544 3.026934 1.400737 19 H 6.811539 4.405024 4.864226 5.089008 3.374748 20 C 8.445250 6.440288 7.172871 6.853745 5.453456 21 C 9.436546 7.667384 8.488947 7.967073 6.735953 22 H 10.434036 8.540257 9.304773 8.865939 7.562015 23 H 9.297773 7.630528 8.513625 7.781231 6.736711 24 H 9.466618 7.918410 8.772576 8.257850 7.061129 25 H 8.935102 6.709419 7.310605 7.202703 5.664899 26 H 7.387038 6.194732 7.182102 6.355529 5.509936 27 H 5.244658 4.844196 5.903128 4.863854 4.575208 28 H 3.080996 3.462461 4.294772 3.737486 3.737486 29 H 2.514809 2.740870 3.737486 2.514809 3.080996 11 12 13 14 15 11 H 0.000000 12 C 2.740870 0.000000 13 C 4.098670 1.424500 0.000000 14 C 5.066785 2.467306 1.424500 0.000000 15 C 5.025812 2.849000 2.467306 1.424500 0.000000 16 C 3.996506 2.467306 2.849000 2.467306 1.424500 17 C 2.664366 1.424500 2.467306 2.849000 2.467306 18 H 2.070346 2.184034 3.454536 3.939000 3.454536 19 H 4.466447 3.454536 3.939000 3.454536 2.184034 20 C 6.450621 4.389000 3.878194 2.567982 1.540000 21 C 7.654224 5.328600 4.447875 3.023905 2.667358 22 H 8.552213 6.333094 5.519289 4.095098 3.566881 23 H 7.843730 5.328198 4.329453 2.975699 2.934438 24 H 7.639099 5.328198 4.329453 2.975699 2.934438 25 H 6.761176 5.023488 4.750285 3.544946 2.288733 26 H 6.088665 3.454536 2.184034 1.090000 2.184034 27 H 4.626989 2.184034 1.090000 2.184034 3.454536 28 H 2.488748 2.163046 2.855081 4.199105 4.862177 29 H 3.059760 2.163046 2.855081 4.199105 4.862177 16 17 18 19 20 16 C 0.000000 17 C 1.424500 0.000000 18 H 2.184034 1.090000 0.000000 19 H 1.090000 2.184034 2.514500 0.000000 20 C 2.567982 3.878194 4.750285 2.767081 0.000000 21 C 3.965500 5.134665 6.103015 4.297208 1.540000 22 H 4.729500 6.005072 6.909050 4.854364 2.163046 23 H 4.272757 5.305265 6.310303 4.728993 2.163046 24 H 4.272757 5.305265 6.310303 4.728993 2.163046 25 H 2.812210 4.231677 4.923800 2.567982 1.090000 26 H 3.454536 3.939000 5.029000 4.355242 2.767081 27 H 3.939000 3.454536 4.355242 5.029000 4.750285 28 H 4.490884 3.269104 3.510455 5.390637 6.375700 29 H 4.490884 3.269104 3.510455 5.390637 6.375700 21 22 23 24 25 21 C 0.000000 22 H 1.090000 0.000000 23 H 1.090000 1.779963 0.000000 24 H 1.090000 1.779963 1.779963 0.000000 25 H 2.288733 2.449763 2.985227 2.985227 0.000000 26 H 2.617060 3.699023 2.401608 2.401608 3.849279 27 H 5.062589 6.152470 4.819156 4.819156 5.697914 28 H 7.165247 8.206032 7.164555 6.939926 7.047437 29 H 7.165247 8.206032 6.939926 7.164555 7.047437 26 27 28 29 26 H 0.000000 27 H 2.514500 0.000000 28 H 4.958150 2.801353 0.000000 29 H 4.958150 2.801353 1.779963 0.000000 Stoichiometry C12H17(1+) Framework group C1[X(C12H17)] Deg. of freedom 81 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 6 0 2.010875 1.027278 -0.040653 2 6 0 2.939393 -0.176242 -0.287621 3 6 0 4.405552 0.294605 -0.270826 4 1 0 5.062750 -0.557237 -0.445628 5 1 0 4.557582 1.037488 -1.053840 6 1 0 4.634060 0.736826 0.698878 7 6 0 2.724599 -1.225820 0.818657 8 1 0 3.381797 -2.077663 0.643855 9 1 0 2.953107 -0.783600 1.788360 10 1 0 1.686864 -1.559082 0.806769 11 1 0 2.710885 -0.618463 -1.257324 12 6 0 0.544717 0.556431 -0.057447 13 6 0 -0.507064 1.494610 0.149382 14 6 0 -1.863261 1.059076 0.133847 15 6 0 -2.167677 -0.314636 -0.088518 16 6 0 -1.115896 -1.252814 -0.295347 17 6 0 0.240300 -0.817281 -0.279812 18 1 0 1.045103 -1.535157 -0.438074 19 1 0 -1.348830 -2.303953 -0.465496 20 6 0 -3.633835 -0.785483 -0.105313 21 6 0 -4.770896 0.228765 0.118287 22 1 0 -5.730828 -0.285515 0.071953 23 1 0 -4.655092 0.694511 1.096944 24 1 0 -4.731570 0.995174 -0.655774 25 1 0 -3.866769 -1.836621 -0.275462 26 1 0 -2.668063 1.776953 0.292109 27 1 0 -0.274131 2.545748 0.319531 28 1 0 2.162905 1.770161 -0.823667 29 1 0 2.239383 1.469499 0.929051 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9037519 0.4005369 0.3643762 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 16 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 17 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 21 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 23 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 24 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 25 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 26 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 27 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 28 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 29 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 214 symmetry adapted cartesian basis functions of A symmetry. There are 214 symmetry adapted basis functions of A symmetry. 214 basis functions, 404 primitive gaussians, 214 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 659.7991076418 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 214 RedAO= T EigKep= 5.03D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. 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) = -467.208145219 A.U. after 17 cycles NFock= 17 Conv=0.85D-08 -V/T= 2.0110 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.45867 -10.40023 -10.38870 -10.38252 -10.38229 Alpha occ. eigenvalues -- -10.36613 -10.36374 -10.35945 -10.32393 -10.30493 Alpha occ. eigenvalues -- -10.27748 -10.27194 -1.02908 -0.97293 -0.93367 Alpha occ. eigenvalues -- -0.91506 -0.89131 -0.83408 -0.80021 -0.78942 Alpha occ. eigenvalues -- -0.76914 -0.73558 -0.68529 -0.66963 -0.63564 Alpha occ. eigenvalues -- -0.62878 -0.60884 -0.59634 -0.58985 -0.58346 Alpha occ. eigenvalues -- -0.57231 -0.55351 -0.54101 -0.53821 -0.52457 Alpha occ. eigenvalues -- -0.51120 -0.50739 -0.48724 -0.48041 -0.44953 Alpha occ. eigenvalues -- -0.44218 -0.43864 -0.42502 -0.41040 Alpha virt. eigenvalues -- -0.29965 -0.17633 -0.15635 -0.05539 -0.04998 Alpha virt. eigenvalues -- -0.03604 -0.02824 -0.01943 -0.00490 0.01125 Alpha virt. eigenvalues -- 0.01902 0.01985 0.02428 0.03277 0.04124 Alpha virt. eigenvalues -- 0.04873 0.05457 0.06000 0.07446 0.08354 Alpha virt. eigenvalues -- 0.08837 0.10145 0.10369 0.11223 0.12469 Alpha virt. eigenvalues -- 0.12777 0.14181 0.15733 0.16934 0.17961 Alpha virt. eigenvalues -- 0.20604 0.31326 0.32694 0.34936 0.34991 Alpha virt. eigenvalues -- 0.35582 0.37576 0.38012 0.39217 0.40823 Alpha virt. eigenvalues -- 0.41077 0.42317 0.42756 0.42977 0.43334 Alpha virt. eigenvalues -- 0.44811 0.46265 0.48000 0.49269 0.52218 Alpha virt. eigenvalues -- 0.52587 0.53431 0.54801 0.56427 0.56972 Alpha virt. eigenvalues -- 0.58412 0.59395 0.62162 0.64028 0.65837 Alpha virt. eigenvalues -- 0.66394 0.67265 0.69637 0.70435 0.72188 Alpha virt. eigenvalues -- 0.72430 0.73078 0.75578 0.76371 0.77444 Alpha virt. eigenvalues -- 0.78553 0.79110 0.80342 0.80713 0.81323 Alpha virt. eigenvalues -- 0.82475 0.82973 0.83413 0.85047 0.86311 Alpha virt. eigenvalues -- 0.88459 0.91061 0.92120 0.92445 0.95971 Alpha virt. eigenvalues -- 0.97896 1.00331 1.02674 1.08048 1.08577 Alpha virt. eigenvalues -- 1.15155 1.16070 1.19477 1.24305 1.25060 Alpha virt. eigenvalues -- 1.25927 1.29029 1.29112 1.30684 1.31011 Alpha virt. eigenvalues -- 1.35529 1.38077 1.40514 1.42100 1.52168 Alpha virt. eigenvalues -- 1.56451 1.60597 1.61747 1.62960 1.66065 Alpha virt. eigenvalues -- 1.67246 1.68089 1.70313 1.72191 1.72289 Alpha virt. eigenvalues -- 1.74664 1.79267 1.81379 1.82361 1.83124 Alpha virt. eigenvalues -- 1.86499 1.87709 1.88895 1.91833 1.93370 Alpha virt. eigenvalues -- 1.95124 1.96790 1.97635 2.02081 2.04627 Alpha virt. eigenvalues -- 2.05919 2.07401 2.08661 2.10215 2.13095 Alpha virt. eigenvalues -- 2.14259 2.15170 2.17029 2.18795 2.19440 Alpha virt. eigenvalues -- 2.22311 2.24178 2.35396 2.36691 2.38942 Alpha virt. eigenvalues -- 2.39502 2.44001 2.45071 2.46335 2.54744 Alpha virt. eigenvalues -- 2.57327 2.60102 2.64145 2.66022 2.70007 Alpha virt. eigenvalues -- 2.74713 2.90186 3.15917 3.83049 3.91708 Alpha virt. eigenvalues -- 3.94498 3.98418 4.07748 4.10804 4.16294 Alpha virt. eigenvalues -- 4.18805 4.21094 4.27774 4.45548 4.55599 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.45867 -10.40023 -10.38870 -10.38252 -10.38229 1 1 C 1S -0.00001 -0.00001 0.00149 -0.00002 -0.00001 2 2S -0.00002 -0.00005 -0.00011 -0.00006 -0.00002 3 2PX 0.00001 -0.00003 0.00024 0.00005 0.00002 4 2PY 0.00000 -0.00001 0.00013 -0.00001 0.00002 5 2PZ 0.00000 -0.00000 0.00004 -0.00000 -0.00000 6 3S -0.00000 0.00097 0.00307 -0.00032 -0.00076 7 3PX -0.00007 -0.00032 -0.00116 -0.00022 0.00027 8 3PY 0.00006 -0.00019 -0.00130 0.00036 0.00005 9 3PZ 0.00001 -0.00002 -0.00031 0.00007 0.00001 10 4XX 0.00001 0.00001 -0.00041 0.00001 -0.00001 11 4YY -0.00002 0.00000 -0.00014 -0.00005 -0.00002 12 4ZZ -0.00001 -0.00001 -0.00008 -0.00002 -0.00002 13 4XY 0.00000 0.00000 -0.00010 -0.00001 0.00003 14 4XZ -0.00000 0.00000 0.00000 -0.00000 0.00000 15 4YZ -0.00000 0.00000 -0.00001 -0.00001 -0.00000 16 2 C 1S -0.00000 0.00000 0.00006 -0.00001 -0.00003 17 2S -0.00001 0.00002 0.00015 -0.00003 -0.00008 18 2PX 0.00001 -0.00000 0.00002 -0.00001 0.00007 19 2PY 0.00000 -0.00001 -0.00001 0.00000 0.00002 20 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 21 3S 0.00006 -0.00015 -0.00185 0.00032 0.00025 22 3PX -0.00005 0.00008 0.00030 0.00002 -0.00064 23 3PY -0.00000 -0.00005 -0.00042 0.00015 -0.00020 24 3PZ 0.00000 -0.00002 -0.00036 0.00004 0.00001 25 4XX -0.00001 0.00001 0.00010 -0.00001 -0.00003 26 4YY -0.00000 0.00000 0.00007 0.00001 -0.00002 27 4ZZ -0.00000 0.00000 0.00004 -0.00001 -0.00002 28 4XY -0.00000 0.00000 0.00002 -0.00000 -0.00001 29 4XZ 0.00000 0.00000 0.00001 -0.00000 -0.00001 30 4YZ 0.00000 -0.00000 0.00002 0.00000 0.00000 31 3 C 1S -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 32 2S -0.00001 -0.00000 -0.00009 -0.00000 -0.00004 33 2PX 0.00000 0.00000 -0.00002 0.00002 -0.00002 34 2PY -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 35 2PZ -0.00000 -0.00000 -0.00001 -0.00000 0.00000 36 3S 0.00004 0.00001 0.00066 -0.00008 0.00044 37 3PX -0.00003 -0.00002 -0.00026 -0.00001 -0.00017 38 3PY 0.00001 0.00004 0.00019 0.00004 -0.00008 39 3PZ 0.00001 0.00001 0.00011 0.00001 -0.00003 40 4XX 0.00000 0.00000 -0.00000 -0.00000 0.00001 41 4YY -0.00000 -0.00000 -0.00004 -0.00000 -0.00001 42 4ZZ -0.00000 0.00000 -0.00001 -0.00001 -0.00001 43 4XY 0.00000 -0.00000 -0.00001 0.00000 0.00001 44 4XZ -0.00000 -0.00000 -0.00001 0.00000 0.00000 45 4YZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 46 4 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00002 47 2S 0.00001 0.00001 0.00004 0.00004 -0.00002 48 5 H 1S -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 49 2S 0.00000 -0.00000 -0.00012 0.00000 -0.00002 50 6 H 1S -0.00000 -0.00001 -0.00004 -0.00000 -0.00001 51 2S -0.00000 -0.00000 -0.00015 -0.00000 0.00000 52 7 C 1S -0.00000 0.00000 -0.00002 0.00000 0.00001 53 2S -0.00000 0.00000 -0.00006 0.00000 0.00001 54 2PX 0.00000 -0.00000 0.00005 -0.00000 -0.00002 55 2PY -0.00000 0.00000 -0.00005 -0.00000 -0.00002 56 2PZ -0.00000 -0.00000 -0.00005 -0.00000 0.00001 57 3S 0.00001 -0.00000 0.00037 0.00001 -0.00028 58 3PX -0.00001 -0.00000 -0.00014 -0.00002 0.00011 59 3PY -0.00000 0.00001 0.00054 -0.00002 0.00001 60 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162 4XY 0.01339 163 4XZ 0.00415 164 4YZ 0.00336 165 18 H 1S 0.52499 166 2S 0.24973 167 19 H 1S 0.52377 168 2S 0.27843 169 20 C 1S 1.99216 170 2S 0.75362 171 2PX 0.74745 172 2PY 0.77120 173 2PZ 0.33518 174 3S 0.63847 175 3PX 0.24401 176 3PY 0.28467 177 3PZ 0.27559 178 4XX 0.00218 179 4YY 0.01290 180 4ZZ -0.02342 181 4XY 0.00879 182 4XZ 0.00455 183 4YZ 0.00198 184 21 C 1S 1.99185 185 2S 0.67836 186 2PX 0.70389 187 2PY 0.70984 188 2PZ 0.73116 189 3S 0.67079 190 3PX 0.31855 191 3PY 0.31751 192 3PZ 0.36923 193 4XX 0.00170 194 4YY -0.00088 195 4ZZ 0.00752 196 4XY 0.00936 197 4XZ 0.00173 198 4YZ 0.00804 199 22 H 1S 0.51857 200 2S 0.25454 201 23 H 1S 0.51222 202 2S 0.24958 203 24 H 1S 0.51221 204 2S 0.24951 205 25 H 1S 0.51865 206 2S 0.23711 207 26 H 1S 0.52608 208 2S 0.28420 209 27 H 1S 0.52283 210 2S 0.28026 211 28 H 1S 0.52244 212 2S 0.28030 213 29 H 1S 0.52224 214 2S 0.28340 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.178062 0.364837 -0.050296 0.004728 -0.004315 -0.007337 2 C 0.364837 4.935107 0.378438 -0.029132 -0.032934 -0.033875 3 C -0.050296 0.378438 5.074723 0.375826 0.373606 0.379225 4 H 0.004728 -0.029132 0.375826 0.533827 -0.024911 -0.026669 5 H -0.004315 -0.032934 0.373606 -0.024911 0.553354 -0.028778 6 H -0.007337 -0.033875 0.379225 -0.026669 -0.028778 0.552220 7 C -0.051189 0.367348 -0.050538 -0.003678 0.005236 -0.006898 8 H 0.004734 -0.030190 -0.003430 0.003890 -0.000001 -0.000273 9 H -0.007705 -0.032617 -0.003922 -0.000193 -0.000016 0.004650 10 H -0.001170 -0.057129 0.005760 -0.000028 -0.000261 -0.000017 11 H -0.046573 0.382218 -0.035783 -0.003087 -0.003439 0.005166 12 C 0.350839 -0.041984 0.004629 -0.000152 0.000037 0.000143 13 C -0.049699 0.003434 -0.000127 0.000002 0.000003 -0.000004 14 C 0.004741 -0.000155 0.000002 -0.000000 -0.000000 -0.000000 15 C 0.000361 -0.000026 0.000000 -0.000000 0.000000 0.000000 16 C 0.006010 0.000559 -0.000013 0.000000 0.000000 0.000000 17 C -0.059883 0.004527 0.000303 0.000007 0.000029 -0.000001 18 H -0.008762 0.008252 -0.000407 0.000016 0.000024 0.000028 19 H -0.000140 0.000024 0.000000 0.000000 -0.000000 0.000000 20 C 0.000001 -0.000000 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 23 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 24 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 25 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 26 H -0.000113 0.000001 -0.000000 0.000000 0.000000 -0.000000 27 H -0.005125 0.000093 -0.000003 0.000000 0.000000 0.000001 28 H 0.361607 -0.031328 -0.002601 -0.000069 0.004419 -0.000331 29 H 0.356440 -0.032119 -0.002904 -0.000049 -0.000382 0.005027 7 8 9 10 11 12 1 C -0.051189 0.004734 -0.007705 -0.001170 -0.046573 0.350839 2 C 0.367348 -0.030190 -0.032617 -0.057129 0.382218 -0.041984 3 C -0.050538 -0.003430 -0.003922 0.005760 -0.035783 0.004629 4 H -0.003678 0.003890 -0.000193 -0.000028 -0.003087 -0.000152 5 H 0.005236 -0.000001 -0.000016 -0.000261 -0.003439 0.000037 6 H -0.006898 -0.000273 0.004650 -0.000017 0.005166 0.000143 7 C 5.204270 0.371678 0.370629 0.377184 -0.052948 -0.015822 8 H 0.371678 0.527573 -0.022457 -0.026420 -0.002909 0.000730 9 H 0.370629 -0.022457 0.540941 -0.024999 0.005533 0.000465 10 H 0.377184 -0.026420 -0.024999 0.623117 -0.003858 -0.003950 11 H -0.052948 -0.002909 0.005533 -0.003858 0.603489 -0.005960 12 C -0.015822 0.000730 0.000465 -0.003950 -0.005960 4.716523 13 C -0.000274 0.000009 0.000004 -0.000786 -0.000031 0.493680 14 C 0.000017 -0.000001 -0.000001 -0.000013 -0.000001 -0.017827 15 C -0.000066 0.000001 0.000003 -0.000113 -0.000003 -0.018906 16 C 0.001354 -0.000052 -0.000064 0.002705 0.000012 -0.028818 17 C -0.030578 -0.000666 0.001127 -0.016011 0.000824 0.509806 18 H -0.020065 0.002877 0.000165 -0.019752 0.003697 -0.040316 19 H 0.000063 -0.000003 -0.000002 0.000218 -0.000000 0.002861 20 C 0.000001 -0.000000 -0.000000 0.000003 0.000000 -0.000061 21 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000004 22 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 23 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000001 24 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000004 26 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.002871 27 H 0.000016 0.000000 -0.000004 0.000001 0.000005 -0.038937 28 H 0.005428 -0.000158 0.000022 -0.000151 -0.003320 -0.027295 29 H -0.005622 -0.000041 0.005477 -0.000277 0.005518 -0.025967 13 14 15 16 17 18 1 C -0.049699 0.004741 0.000361 0.006010 -0.059883 -0.008762 2 C 0.003434 -0.000155 -0.000026 0.000559 0.004527 0.008252 3 C -0.000127 0.000002 0.000000 -0.000013 0.000303 -0.000407 4 H 0.000002 -0.000000 -0.000000 0.000000 0.000007 0.000016 5 H 0.000003 -0.000000 0.000000 0.000000 0.000029 0.000024 6 H -0.000004 -0.000000 0.000000 0.000000 -0.000001 0.000028 7 C -0.000274 0.000017 -0.000066 0.001354 -0.030578 -0.020065 8 H 0.000009 -0.000001 0.000001 -0.000052 -0.000666 0.002877 9 H 0.000004 -0.000001 0.000003 -0.000064 0.001127 0.000165 10 H -0.000786 -0.000013 -0.000113 0.002705 -0.016011 -0.019752 11 H -0.000031 -0.000001 -0.000003 0.000012 0.000824 0.003697 12 C 0.493680 -0.017827 -0.018906 -0.028818 0.509806 -0.040316 13 C 4.965222 0.504537 -0.028202 -0.036529 -0.037462 0.003886 14 C 0.504537 4.986149 0.482524 -0.050584 -0.037525 0.000380 15 C -0.028202 0.482524 4.683594 0.471022 -0.026855 0.002413 16 C -0.036529 -0.050584 0.471022 5.019004 0.482659 -0.029931 17 C -0.037462 -0.037525 -0.026855 0.482659 5.040370 0.372048 18 H 0.003886 0.000380 0.002413 -0.029931 0.372048 0.503275 19 H 0.000370 0.003891 -0.040983 0.358905 -0.026600 -0.003242 20 C 0.004709 -0.047601 0.443487 -0.038819 0.004672 -0.000109 21 C 0.000022 -0.004609 -0.037806 0.003045 -0.000119 0.000001 22 H -0.000002 0.000247 0.002798 -0.000063 0.000001 -0.000000 23 H 0.000064 -0.000180 -0.005223 -0.000068 0.000003 0.000000 24 H 0.000068 -0.000186 -0.005213 -0.000073 0.000004 0.000000 25 H -0.000081 0.003049 -0.027043 -0.002728 0.000030 -0.000002 26 H -0.029424 0.357583 -0.038054 0.004452 0.000202 0.000012 27 H 0.366359 -0.035148 0.003063 0.000259 0.004386 -0.000111 28 H -0.003307 -0.000057 0.000005 -0.000114 0.002213 -0.000017 29 H -0.003080 -0.000103 0.000018 -0.000189 0.001390 0.000358 19 20 21 22 23 24 1 C -0.000140 0.000001 -0.000000 -0.000000 -0.000000 -0.000000 2 C 0.000024 -0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 4 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 5 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 6 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 7 C 0.000063 0.000001 -0.000000 0.000000 -0.000000 0.000000 8 H -0.000003 -0.000000 0.000000 -0.000000 0.000000 -0.000000 9 H -0.000002 -0.000000 0.000000 -0.000000 0.000000 0.000000 10 H 0.000218 0.000003 -0.000000 0.000000 -0.000000 0.000000 11 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 12 C 0.002861 -0.000061 0.000004 0.000000 0.000001 0.000000 13 C 0.000370 0.004709 0.000022 -0.000002 0.000064 0.000068 14 C 0.003891 -0.047601 -0.004609 0.000247 -0.000180 -0.000186 15 C -0.040983 0.443487 -0.037806 0.002798 -0.005223 -0.005213 16 C 0.358905 -0.038819 0.003045 -0.000063 -0.000068 -0.000073 17 C -0.026600 0.004672 -0.000119 0.000001 0.000003 0.000004 18 H -0.003242 -0.000109 0.000001 -0.000000 0.000000 0.000000 19 H 0.508672 -0.005499 0.000076 -0.000004 0.000000 0.000001 20 C -0.005499 5.076981 0.340781 -0.023462 -0.023665 -0.023506 21 C 0.000076 0.340781 5.136927 0.373926 0.367058 0.366925 22 H -0.000004 -0.023462 0.373926 0.465169 -0.020979 -0.020900 23 H 0.000000 -0.023665 0.367058 -0.020979 0.460111 -0.018402 24 H 0.000001 -0.023506 0.366925 -0.020900 -0.018402 0.459999 25 H 0.003682 0.353122 -0.034423 -0.003649 0.002255 0.002260 26 H -0.000107 -0.011613 0.006850 0.000025 0.000823 0.000744 27 H 0.000011 -0.000107 0.000003 -0.000000 0.000000 0.000001 28 H 0.000002 0.000000 -0.000000 -0.000000 0.000000 -0.000000 29 H 0.000002 0.000000 -0.000000 -0.000000 -0.000000 0.000000 25 26 27 28 29 1 C -0.000000 -0.000113 -0.005125 0.361607 0.356440 2 C 0.000000 0.000001 0.000093 -0.031328 -0.032119 3 C -0.000000 -0.000000 -0.000003 -0.002601 -0.002904 4 H 0.000000 0.000000 0.000000 -0.000069 -0.000049 5 H -0.000000 0.000000 0.000000 0.004419 -0.000382 6 H 0.000000 -0.000000 0.000001 -0.000331 0.005027 7 C 0.000000 -0.000000 0.000016 0.005428 -0.005622 8 H 0.000000 0.000000 0.000000 -0.000158 -0.000041 9 H -0.000000 0.000000 -0.000004 0.000022 0.005477 10 H 0.000000 -0.000000 0.000001 -0.000151 -0.000277 11 H 0.000000 0.000000 0.000005 -0.003320 0.005518 12 C 0.000004 0.002871 -0.038937 -0.027295 -0.025967 13 C -0.000081 -0.029424 0.366359 -0.003307 -0.003080 14 C 0.003049 0.357583 -0.035148 -0.000057 -0.000103 15 C -0.027043 -0.038054 0.003063 0.000005 0.000018 16 C -0.002728 0.004452 0.000259 -0.000114 -0.000189 17 C 0.000030 0.000202 0.004386 0.002213 0.001390 18 H -0.000002 0.000012 -0.000111 -0.000017 0.000358 19 H 0.003682 -0.000107 0.000011 0.000002 0.000002 20 C 0.353122 -0.011613 -0.000107 0.000000 0.000000 21 C -0.034423 0.006850 0.000003 -0.000000 -0.000000 22 H -0.003649 0.000025 -0.000000 -0.000000 -0.000000 23 H 0.002255 0.000823 0.000000 0.000000 -0.000000 24 H 0.002260 0.000744 0.000001 -0.000000 0.000000 25 H 0.459250 0.000033 0.000001 0.000000 0.000000 26 H 0.000033 0.519312 -0.003313 -0.000000 -0.000000 27 H 0.000001 -0.003313 0.508502 0.001546 0.001596 28 H 0.000000 -0.000000 0.001546 0.520646 -0.024408 29 H 0.000000 -0.000000 0.001596 -0.024408 0.524955 Mulliken charges: 1 1 C -0.340053 2 C -0.123349 3 C -0.442487 4 H 0.169674 5 H 0.158329 6 H 0.157725 7 C -0.465547 8 H 0.175110 9 H 0.162962 10 H 0.145947 11 H 0.151448 12 C 0.183403 13 C -0.153362 14 C -0.149131 15 C 0.139204 16 C -0.161941 17 C -0.188902 18 H 0.225281 19 H 0.197801 20 C -0.049317 21 C -0.518661 22 H 0.226893 23 H 0.238204 24 H 0.238278 25 H 0.244241 26 H 0.189716 27 H 0.196904 28 H 0.197268 29 H 0.194360 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051575 2 C 0.028100 3 C 0.043240 7 C 0.018472 12 C 0.183403 13 C 0.043542 14 C 0.040586 15 C 0.139204 16 C 0.035860 17 C 0.036379 20 C 0.194924 21 C 0.184714 Electronic spatial extent (au): = 3088.9897 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.6372 Y= -0.1993 Z= -0.2078 Tot= 7.6426 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.6972 YY= -59.0983 ZZ= -72.5147 XY= 3.4494 XZ= -0.4462 YZ= 2.3179 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 32.7395 YY= -9.6616 ZZ= -23.0779 XY= 3.4494 XZ= -0.4462 YZ= 2.3179 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -173.5377 YYY= -0.6513 ZZZ= 1.4134 XYY= -16.1492 XXY= -11.7231 XXZ= 0.1158 XZZ= 0.4300 YZZ= 2.7306 YYZ= -2.3053 XYZ= -2.6012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2478.6493 YYYY= -446.1968 ZZZZ= -154.7496 XXXY= 31.6478 XXXZ= -10.7228 YYYX= 15.5914 YYYZ= 12.0258 ZZZX= -2.4405 ZZZY= 1.8419 XXYY= -582.4552 XXZZ= -592.7353 YYZZ= -110.5340 XXYZ= 12.3229 YYXZ= -0.1565 ZZXY= 2.5552 N-N= 6.597991076418D+02 E-N=-2.385159393480D+03 KE= 4.621434203367D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.458671 15.889026 2 O -10.400231 15.884017 3 O -10.388703 15.884497 4 O -10.382517 15.882439 5 O -10.382289 15.882677 6 O -10.366132 15.882428 7 O -10.363739 15.881541 8 O -10.359445 15.881967 9 O -10.323934 15.884736 10 O -10.304926 15.888358 11 O -10.277475 15.881341 12 O -10.271944 15.882126 13 O -1.029080 1.450434 14 O -0.972935 1.421911 15 O -0.933673 1.374210 16 O -0.915059 1.554250 17 O -0.891312 1.526010 18 O -0.834076 1.387840 19 O -0.800211 1.333479 20 O -0.789419 1.438013 21 O -0.769138 1.486461 22 O -0.735584 1.381795 23 O -0.685293 1.219555 24 O -0.669632 1.136038 25 O -0.635637 1.311333 26 O -0.628776 1.245426 27 O -0.608841 1.204343 28 O -0.596337 0.956958 29 O -0.589852 1.144010 30 O -0.583457 1.112609 31 O -0.572306 1.311838 32 O -0.553507 1.137212 33 O -0.541014 1.110246 34 O -0.538206 1.110403 35 O -0.524568 1.192975 36 O -0.511204 1.391945 37 O -0.507386 1.121615 38 O -0.487242 1.118092 39 O -0.480412 1.180179 40 O -0.449534 1.133397 41 O -0.442182 1.217747 42 O -0.438637 1.349355 43 O -0.425015 1.175352 44 O -0.410402 1.231530 45 V -0.299649 1.287472 46 V -0.176331 1.383573 47 V -0.156354 1.472228 48 V -0.055390 1.003327 49 V -0.049980 1.101085 50 V -0.036037 1.113262 51 V -0.028236 1.561660 52 V -0.019429 0.984286 53 V -0.004899 1.070334 54 V 0.011251 1.380126 55 V 0.019017 1.220743 56 V 0.019848 1.011737 57 V 0.024280 0.986867 58 V 0.032771 1.370019 59 V 0.041240 1.342198 60 V 0.048729 1.071588 61 V 0.054572 1.297735 62 V 0.060003 1.286246 63 V 0.074457 1.484320 64 V 0.083539 1.296311 65 V 0.088372 1.116734 66 V 0.101453 1.523100 67 V 0.103686 1.438536 68 V 0.112226 1.270398 69 V 0.124686 1.432217 70 V 0.127771 1.332745 71 V 0.141808 1.395851 72 V 0.157334 1.548253 73 V 0.169339 1.829526 74 V 0.179610 1.754301 75 V 0.206037 1.888179 76 V 0.313262 1.979710 77 V 0.326942 2.114640 78 V 0.349362 2.120098 79 V 0.349912 2.089698 80 V 0.355822 1.885809 81 V 0.375764 1.985927 82 V 0.380124 1.969612 83 V 0.392168 2.118614 84 V 0.408232 1.918646 85 V 0.410767 1.904024 86 V 0.423170 1.989412 87 V 0.427562 2.250793 88 V 0.429772 1.879098 89 V 0.433338 2.076811 90 V 0.448114 1.939186 91 V 0.462653 2.080958 92 V 0.479997 2.083992 93 V 0.492694 2.127928 94 V 0.522176 2.122732 95 V 0.525870 2.063909 96 V 0.534311 2.358430 97 V 0.548006 2.539562 98 V 0.564273 2.265563 99 V 0.569720 2.335887 100 V 0.584124 2.432324 101 V 0.593947 2.272459 102 V 0.621616 2.364325 103 V 0.640277 2.368002 104 V 0.658368 2.615157 105 V 0.663939 2.484842 106 V 0.672645 2.404293 107 V 0.696368 2.527255 108 V 0.704353 2.448509 109 V 0.721876 2.515205 110 V 0.724298 2.508810 111 V 0.730778 2.502702 112 V 0.755782 2.319098 113 V 0.763706 2.405418 114 V 0.774442 2.516152 115 V 0.785527 2.424980 116 V 0.791100 2.564804 117 V 0.803417 2.324594 118 V 0.807130 2.623747 119 V 0.813225 2.521278 120 V 0.824751 2.532478 121 V 0.829730 2.562872 122 V 0.834128 2.464079 123 V 0.850465 2.436951 124 V 0.863108 2.528587 125 V 0.884587 2.487726 126 V 0.910608 2.532981 127 V 0.921199 2.292776 128 V 0.924450 2.482156 129 V 0.959707 2.370582 130 V 0.978957 2.261342 131 V 1.003309 2.374489 132 V 1.026741 2.359616 133 V 1.080477 2.401681 134 V 1.085772 2.447770 135 V 1.151549 2.559283 136 V 1.160704 2.479598 137 V 1.194769 2.687848 138 V 1.243048 2.526515 139 V 1.250602 2.541478 140 V 1.259271 2.596838 141 V 1.290294 2.626424 142 V 1.291123 2.637905 143 V 1.306843 2.651806 144 V 1.310113 2.601988 145 V 1.355286 2.669503 146 V 1.380768 2.672266 147 V 1.405140 2.607050 148 V 1.421000 2.708082 149 V 1.521683 3.087117 150 V 1.564506 2.967241 151 V 1.605972 3.001126 152 V 1.617466 3.140451 153 V 1.629596 3.070278 154 V 1.660648 3.059454 155 V 1.672460 3.091701 156 V 1.680892 3.083272 157 V 1.703127 3.140396 158 V 1.721909 3.107114 159 V 1.722889 3.315722 160 V 1.746635 3.141581 161 V 1.792673 3.375954 162 V 1.813795 3.323721 163 V 1.823607 3.353794 164 V 1.831238 3.460148 165 V 1.864989 3.407848 166 V 1.877090 3.274573 167 V 1.888946 3.348481 168 V 1.918330 3.471685 169 V 1.933698 3.493626 170 V 1.951239 3.354167 171 V 1.967904 3.411307 172 V 1.976345 3.453065 173 V 2.020812 3.468905 174 V 2.046273 3.514943 175 V 2.059194 3.566713 176 V 2.074007 3.517847 177 V 2.086606 3.574711 178 V 2.102155 3.520082 179 V 2.130948 3.597033 180 V 2.142592 3.608304 181 V 2.151696 3.679612 182 V 2.170289 3.651517 183 V 2.187955 3.693687 184 V 2.194402 3.748211 185 V 2.223114 3.680850 186 V 2.241780 3.732537 187 V 2.353956 4.040791 188 V 2.366914 3.988914 189 V 2.389417 3.888916 190 V 2.395024 4.023374 191 V 2.440008 3.926422 192 V 2.450712 4.199763 193 V 2.463353 4.167090 194 V 2.547436 4.313257 195 V 2.573269 4.375383 196 V 2.601021 4.423042 197 V 2.641449 4.448679 198 V 2.660224 4.427595 199 V 2.700073 4.514799 200 V 2.747127 4.442397 201 V 2.901862 4.868029 202 V 3.159169 5.163815 203 V 3.830486 10.035412 204 V 3.917080 10.161274 205 V 3.944979 10.162395 206 V 3.984179 10.172137 207 V 4.077478 10.222557 208 V 4.108040 10.164464 209 V 4.162935 10.159830 210 V 4.188049 10.261973 211 V 4.210942 10.331127 212 V 4.277744 10.280716 213 V 4.455485 10.471068 214 V 4.555993 10.542156 Total kinetic energy from orbitals= 4.621434203367D+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 /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C12H17(+1) Storage needed: 140154 in NPA, 184682 in NBO ( 104853105 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99922 -10.18308 2 C 1 S Val( 2S) 1.03806 -0.36819 3 C 1 S Ryd( 3S) 0.00098 1.42328 4 C 1 S Ryd( 4S) 0.00002 4.13771 5 C 1 px Val( 2p) 1.01069 -0.20539 6 C 1 px Ryd( 3p) 0.00250 0.58802 7 C 1 py Val( 2p) 1.16824 -0.21510 8 C 1 py Ryd( 3p) 0.00274 0.53094 9 C 1 pz Val( 2p) 1.25832 -0.22213 10 C 1 pz Ryd( 3p) 0.00253 0.72376 11 C 1 dxy Ryd( 3d) 0.00052 2.11297 12 C 1 dxz Ryd( 3d) 0.00025 1.77509 13 C 1 dyz Ryd( 3d) 0.00118 2.04484 14 C 1 dx2y2 Ryd( 3d) 0.00082 2.05044 15 C 1 dz2 Ryd( 3d) 0.00075 2.03279 16 C 2 S Cor( 1S) 1.99928 -10.16615 17 C 2 S Val( 2S) 0.97622 -0.33180 18 C 2 S Ryd( 3S) 0.00079 1.45138 19 C 2 S Ryd( 4S) 0.00002 4.21341 20 C 2 px Val( 2p) 1.06411 -0.19223 21 C 2 px Ryd( 3p) 0.00316 0.78021 22 C 2 py Val( 2p) 1.04765 -0.18751 23 C 2 py Ryd( 3p) 0.00214 0.59831 24 C 2 pz Val( 2p) 1.16626 -0.18903 25 C 2 pz Ryd( 3p) 0.00242 0.69955 26 C 2 dxy Ryd( 3d) 0.00083 2.10038 27 C 2 dxz Ryd( 3d) 0.00052 1.84157 28 C 2 dyz Ryd( 3d) 0.00089 2.10719 29 C 2 dx2y2 Ryd( 3d) 0.00057 2.02208 30 C 2 dz2 Ryd( 3d) 0.00089 2.08051 31 C 3 S Cor( 1S) 1.99943 -10.13917 32 C 3 S Val( 2S) 1.09664 -0.34570 33 C 3 S Ryd( 3S) 0.00043 1.23674 34 C 3 S Ryd( 4S) 0.00002 4.14001 35 C 3 px Val( 2p) 1.07477 -0.16335 36 C 3 px Ryd( 3p) 0.00189 0.49531 37 C 3 py Val( 2p) 1.23772 -0.17529 38 C 3 py Ryd( 3p) 0.00227 0.60955 39 C 3 pz Val( 2p) 1.24904 -0.17515 40 C 3 pz Ryd( 3p) 0.00202 0.58901 41 C 3 dxy Ryd( 3d) 0.00081 2.01683 42 C 3 dxz Ryd( 3d) 0.00026 1.79775 43 C 3 dyz Ryd( 3d) 0.00100 2.06179 44 C 3 dx2y2 Ryd( 3d) 0.00048 1.96029 45 C 3 dz2 Ryd( 3d) 0.00074 2.03440 46 H 4 S Val( 1S) 0.75183 0.00898 47 H 4 S Ryd( 2S) 0.00074 0.56773 48 H 5 S Val( 1S) 0.76100 0.00220 49 H 5 S Ryd( 2S) 0.00080 0.56870 50 H 6 S Val( 1S) 0.76571 -0.00342 51 H 6 S Ryd( 2S) 0.00097 0.57857 52 C 7 S Cor( 1S) 1.99938 -10.14096 53 C 7 S Val( 2S) 1.09033 -0.35218 54 C 7 S Ryd( 3S) 0.00056 1.27137 55 C 7 S Ryd( 4S) 0.00001 4.09102 56 C 7 px Val( 2p) 1.23187 -0.18472 57 C 7 px Ryd( 3p) 0.00174 0.62074 58 C 7 py Val( 2p) 1.18074 -0.18593 59 C 7 py Ryd( 3p) 0.00226 0.59824 60 C 7 pz Val( 2p) 1.16692 -0.18429 61 C 7 pz Ryd( 3p) 0.00163 0.55226 62 C 7 dxy Ryd( 3d) 0.00082 2.02068 63 C 7 dxz Ryd( 3d) 0.00022 1.76756 64 C 7 dyz Ryd( 3d) 0.00073 2.08537 65 C 7 dx2y2 Ryd( 3d) 0.00059 1.93497 66 C 7 dz2 Ryd( 3d) 0.00093 2.02487 67 H 8 S Val( 1S) 0.74763 0.00118 68 H 8 S Ryd( 2S) 0.00078 0.55699 69 H 9 S Val( 1S) 0.75806 -0.00735 70 H 9 S Ryd( 2S) 0.00102 0.56523 71 H 10 S Val( 1S) 0.78252 -0.02165 72 H 10 S Ryd( 2S) 0.00082 0.63415 73 H 11 S Val( 1S) 0.75625 -0.00781 74 H 11 S Ryd( 2S) 0.00195 0.56813 75 C 12 S Cor( 1S) 1.99907 -10.24127 76 C 12 S Val( 2S) 0.91746 -0.33534 77 C 12 S Ryd( 3S) 0.00079 0.89874 78 C 12 S Ryd( 4S) 0.00004 4.07622 79 C 12 px Val( 2p) 1.07835 -0.21374 80 C 12 px Ryd( 3p) 0.00493 1.03472 81 C 12 py Val( 2p) 1.06586 -0.21487 82 C 12 py Ryd( 3p) 0.00356 0.80381 83 C 12 pz Val( 2p) 0.80610 -0.26033 84 C 12 pz Ryd( 3p) 0.00124 0.55389 85 C 12 dxy Ryd( 3d) 0.00086 2.25480 86 C 12 dxz Ryd( 3d) 0.00067 1.77361 87 C 12 dyz Ryd( 3d) 0.00059 1.80548 88 C 12 dx2y2 Ryd( 3d) 0.00077 2.24455 89 C 12 dz2 Ryd( 3d) 0.00036 2.09417 90 C 13 S Cor( 1S) 1.99908 -10.22356 91 C 13 S Val( 2S) 0.97946 -0.35076 92 C 13 S Ryd( 3S) 0.00071 1.00687 93 C 13 S Ryd( 4S) 0.00003 3.91731 94 C 13 px Val( 2p) 1.04660 -0.20399 95 C 13 px Ryd( 3p) 0.00386 0.60545 96 C 13 py Val( 2p) 1.20220 -0.22683 97 C 13 py Ryd( 3p) 0.00563 0.92893 98 C 13 pz Val( 2p) 0.97038 -0.26791 99 C 13 pz Ryd( 3p) 0.00050 0.48705 100 C 13 dxy Ryd( 3d) 0.00072 2.18665 101 C 13 dxz Ryd( 3d) 0.00034 1.77147 102 C 13 dyz Ryd( 3d) 0.00042 1.69919 103 C 13 dx2y2 Ryd( 3d) 0.00082 2.20520 104 C 13 dz2 Ryd( 3d) 0.00042 2.08983 105 C 14 S Cor( 1S) 1.99908 -10.23853 106 C 14 S Val( 2S) 0.97665 -0.36108 107 C 14 S Ryd( 3S) 0.00050 1.00917 108 C 14 S Ryd( 4S) 0.00004 3.90177 109 C 14 px Val( 2p) 1.14491 -0.22736 110 C 14 px Ryd( 3p) 0.00417 0.83342 111 C 14 py Val( 2p) 1.09952 -0.21999 112 C 14 py Ryd( 3p) 0.00419 0.73648 113 C 14 pz Val( 2p) 0.90794 -0.27674 114 C 14 pz Ryd( 3p) 0.00060 0.47579 115 C 14 dxy Ryd( 3d) 0.00087 2.16833 116 C 14 dxz Ryd( 3d) 0.00049 1.68509 117 C 14 dyz Ryd( 3d) 0.00038 1.74785 118 C 14 dx2y2 Ryd( 3d) 0.00067 2.21378 119 C 14 dz2 Ryd( 3d) 0.00043 2.07459 120 C 15 S Cor( 1S) 1.99902 -10.25980 121 C 15 S Val( 2S) 0.92198 -0.36350 122 C 15 S Ryd( 3S) 0.00044 0.82949 123 C 15 S Ryd( 4S) 0.00005 4.04173 124 C 15 px Val( 2p) 1.06839 -0.25505 125 C 15 px Ryd( 3p) 0.00472 0.96404 126 C 15 py Val( 2p) 1.09868 -0.24803 127 C 15 py Ryd( 3p) 0.00536 0.88263 128 C 15 pz Val( 2p) 1.04078 -0.29101 129 C 15 pz Ryd( 3p) 0.00036 0.52637 130 C 15 dxy Ryd( 3d) 0.00078 2.22768 131 C 15 dxz Ryd( 3d) 0.00028 1.70431 132 C 15 dyz Ryd( 3d) 0.00061 1.77599 133 C 15 dx2y2 Ryd( 3d) 0.00079 2.20384 134 C 15 dz2 Ryd( 3d) 0.00040 2.06989 135 C 16 S Cor( 1S) 1.99905 -10.23667 136 C 16 S Val( 2S) 0.97490 -0.35745 137 C 16 S Ryd( 3S) 0.00058 1.07140 138 C 16 S Ryd( 4S) 0.00004 3.86303 139 C 16 px Val( 2p) 1.05252 -0.20907 140 C 16 px Ryd( 3p) 0.00356 0.58396 141 C 16 py Val( 2p) 1.18750 -0.23246 142 C 16 py Ryd( 3p) 0.00529 0.93537 143 C 16 pz Val( 2p) 0.89191 -0.27347 144 C 16 pz Ryd( 3p) 0.00059 0.47500 145 C 16 dxy Ryd( 3d) 0.00078 2.17655 146 C 16 dxz Ryd( 3d) 0.00055 1.77303 147 C 16 dyz Ryd( 3d) 0.00033 1.68012 148 C 16 dx2y2 Ryd( 3d) 0.00077 2.19058 149 C 16 dz2 Ryd( 3d) 0.00043 2.09435 150 C 17 S Cor( 1S) 1.99908 -10.21462 151 C 17 S Val( 2S) 0.97424 -0.34938 152 C 17 S Ryd( 3S) 0.00106 0.96171 153 C 17 S Ryd( 4S) 0.00004 4.05668 154 C 17 px Val( 2p) 1.14097 -0.22567 155 C 17 px Ryd( 3p) 0.00463 0.97658 156 C 17 py Val( 2p) 1.12817 -0.22044 157 C 17 py Ryd( 3p) 0.00532 0.77367 158 C 17 pz Val( 2p) 0.99067 -0.26636 159 C 17 pz Ryd( 3p) 0.00073 0.57363 160 C 17 dxy Ryd( 3d) 0.00085 2.19227 161 C 17 dxz Ryd( 3d) 0.00053 1.71151 162 C 17 dyz Ryd( 3d) 0.00037 1.77713 163 C 17 dx2y2 Ryd( 3d) 0.00065 2.25760 164 C 17 dz2 Ryd( 3d) 0.00045 2.09480 165 H 18 S Val( 1S) 0.71990 -0.04453 166 H 18 S Ryd( 2S) 0.00116 0.60862 167 H 19 S Val( 1S) 0.73232 -0.05842 168 H 19 S Ryd( 2S) 0.00077 0.41789 169 C 20 S Cor( 1S) 1.99936 -10.33872 170 C 20 S Val( 2S) 1.08675 -0.48165 171 C 20 S Ryd( 3S) 0.00048 0.81254 172 C 20 S Ryd( 4S) 0.00001 3.92950 173 C 20 px Val( 2p) 1.00336 -0.24864 174 C 20 px Ryd( 3p) 0.00171 0.46335 175 C 20 py Val( 2p) 1.15045 -0.26215 176 C 20 py Ryd( 3p) 0.00329 0.77533 177 C 20 pz Val( 2p) 0.57665 -0.31116 178 C 20 pz Ryd( 3p) 0.00119 0.43120 179 C 20 dxy Ryd( 3d) 0.00074 2.04342 180 C 20 dxz Ryd( 3d) 0.00049 1.66198 181 C 20 dyz Ryd( 3d) 0.00026 1.58836 182 C 20 dx2y2 Ryd( 3d) 0.00122 2.01465 183 C 20 dz2 Ryd( 3d) 0.00042 1.91080 184 C 21 S Cor( 1S) 1.99941 -10.23732 185 C 21 S Val( 2S) 1.13806 -0.45828 186 C 21 S Ryd( 3S) 0.00034 1.08128 187 C 21 S Ryd( 4S) 0.00001 4.04875 188 C 21 px Val( 2p) 1.16986 -0.26456 189 C 21 px Ryd( 3p) 0.00271 0.50958 190 C 21 py Val( 2p) 1.18904 -0.26928 191 C 21 py Ryd( 3p) 0.00197 0.45289 192 C 21 pz Val( 2p) 1.26127 -0.26919 193 C 21 pz Ryd( 3p) 0.00021 0.45395 194 C 21 dxy Ryd( 3d) 0.00091 2.03843 195 C 21 dxz Ryd( 3d) 0.00026 1.58639 196 C 21 dyz Ryd( 3d) 0.00080 1.98512 197 C 21 dx2y2 Ryd( 3d) 0.00040 1.79215 198 C 21 dz2 Ryd( 3d) 0.00075 1.96240 199 H 22 S Val( 1S) 0.71561 -0.04540 200 H 22 S Ryd( 2S) 0.00052 0.48574 201 H 23 S Val( 1S) 0.70667 -0.06548 202 H 23 S Ryd( 2S) 0.00047 0.50516 203 H 24 S Val( 1S) 0.70660 -0.06543 204 H 24 S Ryd( 2S) 0.00047 0.50517 205 H 25 S Val( 1S) 0.73766 -0.08406 206 H 25 S Ryd( 2S) 0.00068 0.39238 207 H 26 S Val( 1S) 0.73757 -0.06407 208 H 26 S Ryd( 2S) 0.00084 0.48114 209 H 27 S Val( 1S) 0.72585 -0.04255 210 H 27 S Ryd( 2S) 0.00071 0.42670 211 H 28 S Val( 1S) 0.72113 -0.02253 212 H 28 S Ryd( 2S) 0.00113 0.53719 213 H 29 S Val( 1S) 0.72574 -0.02857 214 H 29 S Ryd( 2S) 0.00143 0.54768 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48683 1.99922 4.47531 0.01230 6.48683 C 2 -0.26574 1.99928 4.25424 0.01222 6.26574 C 3 -0.66751 1.99943 4.65816 0.00992 6.66751 H 4 0.24743 0.00000 0.75183 0.00074 0.75257 H 5 0.23819 0.00000 0.76100 0.00080 0.76181 H 6 0.23332 0.00000 0.76571 0.00097 0.76668 C 7 -0.67874 1.99938 4.66986 0.00950 6.67874 H 8 0.25159 0.00000 0.74763 0.00078 0.74841 H 9 0.24092 0.00000 0.75806 0.00102 0.75908 H 10 0.21666 0.00000 0.78252 0.00082 0.78334 H 11 0.24180 0.00000 0.75625 0.00195 0.75820 C 12 0.11935 1.99907 3.86776 0.01381 5.88065 C 13 -0.21116 1.99908 4.19864 0.01344 6.21116 C 14 -0.14044 1.99908 4.12902 0.01235 6.14044 C 15 -0.14266 1.99902 4.12984 0.01380 6.14266 C 16 -0.11881 1.99905 4.10683 0.01293 6.11881 C 17 -0.24776 1.99908 4.23405 0.01463 6.24776 H 18 0.27893 0.00000 0.71990 0.00116 0.72107 H 19 0.26691 0.00000 0.73232 0.00077 0.73309 C 20 0.17364 1.99936 3.81720 0.00981 5.82636 C 21 -0.76600 1.99941 4.75823 0.00836 6.76600 H 22 0.28388 0.00000 0.71561 0.00052 0.71612 H 23 0.29286 0.00000 0.70667 0.00047 0.70714 H 24 0.29293 0.00000 0.70660 0.00047 0.70707 H 25 0.26166 0.00000 0.73766 0.00068 0.73834 H 26 0.26159 0.00000 0.73757 0.00084 0.73841 H 27 0.27344 0.00000 0.72585 0.00071 0.72656 H 28 0.27774 0.00000 0.72113 0.00113 0.72226 H 29 0.27283 0.00000 0.72574 0.00143 0.72717 ======================================================================= * Total * 1.00000 23.99046 63.85122 0.15832 88.00000 Natural Population -------------------------------------------------------- Core 23.99046 ( 99.9603% of 24) Valence 63.85122 ( 99.7675% of 64) Natural Minimal Basis 87.84168 ( 99.8201% of 88) Natural Rydberg Basis 0.15832 ( 0.1799% of 88) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.04)2p( 3.44)3p( 0.01) C 2 [core]2S( 0.98)2p( 3.28)3p( 0.01) C 3 [core]2S( 1.10)2p( 3.56)3p( 0.01) H 4 1S( 0.75) H 5 1S( 0.76) H 6 1S( 0.77) C 7 [core]2S( 1.09)2p( 3.58)3p( 0.01) H 8 1S( 0.75) H 9 1S( 0.76) H 10 1S( 0.78) H 11 1S( 0.76) C 12 [core]2S( 0.92)2p( 2.95)3p( 0.01) C 13 [core]2S( 0.98)2p( 3.22)3p( 0.01) C 14 [core]2S( 0.98)2p( 3.15)3p( 0.01) C 15 [core]2S( 0.92)2p( 3.21)3p( 0.01) C 16 [core]2S( 0.97)2p( 3.13)3p( 0.01) C 17 [core]2S( 0.97)2p( 3.26)3p( 0.01) H 18 1S( 0.72) H 19 1S( 0.73) C 20 [core]2S( 1.09)2p( 2.73)3p( 0.01) C 21 [core]2S( 1.14)2p( 3.62) H 22 1S( 0.72) H 23 1S( 0.71) H 24 1S( 0.71) H 25 1S( 0.74) H 26 1S( 0.74) H 27 1S( 0.73) H 28 1S( 0.72) H 29 1S( 0.73) 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 84.39140 3.60860 12 29 0 3 3 4 0.53 2(2) 1.90 84.39140 3.60860 12 29 0 3 3 4 0.53 3(1) 1.80 84.39140 3.60860 12 29 0 3 3 4 0.53 4(2) 1.80 84.39140 3.60860 12 29 0 3 3 4 0.53 5(1) 1.70 84.39140 3.60860 12 29 0 3 3 4 0.53 6(2) 1.70 84.39140 3.60860 12 29 0 3 3 4 0.53 7(1) 1.60 85.76071 2.23929 12 31 0 1 1 4 0.40 8(2) 1.60 85.76071 2.23929 12 31 0 1 1 4 0.40 9(1) 1.50 85.76071 2.23929 12 31 0 1 1 4 0.40 10(2) 1.50 85.76071 2.23929 12 31 0 1 1 4 0.40 11(1) 1.60 85.76071 2.23929 12 31 0 1 1 4 0.40 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 23.99048 ( 99.960% of 24) Valence Lewis 61.77024 ( 96.516% of 64) ================== ============================ Total Lewis 85.76071 ( 97.455% of 88) ----------------------------------------------------- Valence non-Lewis 2.12841 ( 2.419% of 88) Rydberg non-Lewis 0.11088 ( 0.126% of 88) ================== ============================ Total non-Lewis 2.23929 ( 2.545% of 88) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97968) BD ( 1) C 1 - C 2 ( 51.55%) 0.7180* C 1 s( 27.41%)p 2.65( 72.56%)d 0.00( 0.03%) 0.0002 0.5235 -0.0020 0.0019 0.5143 0.0038 -0.6644 0.0128 -0.1390 -0.0066 -0.0140 -0.0029 0.0046 -0.0067 -0.0079 ( 48.45%) 0.6961* C 2 s( 24.70%)p 3.05( 75.25%)d 0.00( 0.05%) 0.0001 0.4970 -0.0037 0.0008 -0.5279 0.0080 0.6750 0.0179 0.1328 -0.0116 -0.0185 -0.0040 0.0051 -0.0033 -0.0104 2. (1.97875) BD ( 1) C 1 - C 12 ( 47.49%) 0.6891* C 1 s( 24.32%)p 3.11( 75.62%)d 0.00( 0.06%) -0.0002 -0.4929 0.0149 -0.0008 0.8315 0.0111 0.2542 -0.0078 0.0059 0.0010 -0.0124 -0.0003 0.0004 -0.0175 0.0111 ( 52.51%) 0.7247* C 12 s( 32.19%)p 2.11( 67.78%)d 0.00( 0.03%) 0.0002 -0.5673 -0.0080 0.0013 -0.7836 0.0223 -0.2513 -0.0066 -0.0116 -0.0006 -0.0085 -0.0005 -0.0005 -0.0111 0.0097 3. (1.96126) BD ( 1) C 1 - H 28 ( 63.58%) 0.7974* C 1 s( 24.14%)p 3.14( 75.80%)d 0.00( 0.06%) -0.0001 0.4913 0.0042 -0.0011 0.1111 0.0079 0.6023 0.0061 -0.6185 0.0142 0.0026 -0.0004 -0.0216 -0.0102 0.0073 ( 36.42%) 0.6035* H 28 s(100.00%) 1.0000 0.0018 4. (1.96147) BD ( 1) C 1 - H 29 ( 63.40%) 0.7963* C 1 s( 24.11%)p 3.14( 75.82%)d 0.00( 0.06%) -0.0002 0.4910 0.0068 -0.0010 0.1750 0.0068 0.3609 0.0158 0.7726 -0.0102 0.0033 0.0042 0.0158 -0.0033 0.0186 ( 36.60%) 0.6050* H 29 s(100.00%) 1.0000 0.0027 5. (1.98114) BD ( 1) C 2 - C 3 ( 52.09%) 0.7217* C 2 s( 26.40%)p 2.79( 73.56%)d 0.00( 0.04%) 0.0001 0.5137 -0.0110 0.0004 0.8170 -0.0031 0.2603 -0.0101 0.0028 -0.0168 0.0107 0.0011 0.0007 0.0126 -0.0092 ( 47.91%) 0.6922* C 3 s( 26.74%)p 2.74( 73.22%)d 0.00( 0.04%) 0.0004 0.5170 -0.0085 0.0025 -0.8147 -0.0036 -0.2610 -0.0069 -0.0128 -0.0098 0.0098 0.0004 0.0003 0.0146 -0.0103 6. (1.98363) BD ( 1) C 2 - C 7 ( 50.77%) 0.7125* C 2 s( 25.27%)p 2.96( 74.69%)d 0.00( 0.04%) 0.0001 0.5027 -0.0013 0.0006 -0.1296 0.0170 -0.5922 -0.0143 0.6156 -0.0029 0.0052 -0.0052 -0.0171 -0.0069 0.0058 ( 49.23%) 0.7016* C 7 s( 26.35%)p 2.79( 73.61%)d 0.00( 0.04%) 0.0003 0.5133 -0.0012 0.0024 0.1191 0.0085 0.5824 -0.0033 -0.6185 -0.0040 0.0017 -0.0011 -0.0172 -0.0074 0.0062 7. (1.97303) BD ( 1) C 2 - H 11 ( 62.30%) 0.7893* C 2 s( 23.59%)p 3.24( 76.34%)d 0.00( 0.07%) 0.0002 -0.4855 -0.0131 0.0014 0.1896 -0.0217 0.3530 -0.0043 0.7761 -0.0012 -0.0048 -0.0107 -0.0164 0.0023 -0.0180 ( 37.70%) 0.6140* H 11 s(100.00%) -1.0000 -0.0036 8. (1.98920) BD ( 1) C 3 - H 4 ( 62.36%) 0.7897* C 3 s( 24.59%)p 3.06( 75.35%)d 0.00( 0.06%) -0.0000 0.4959 0.0004 -0.0006 0.5317 0.0115 -0.6719 0.0156 -0.1377 -0.0005 -0.0201 -0.0039 0.0053 -0.0066 -0.0110 ( 37.64%) 0.6135* H 4 s(100.00%) 1.0000 0.0004 9. (1.98952) BD ( 1) C 3 - H 5 ( 61.92%) 0.7869* C 3 s( 24.27%)p 3.12( 75.67%)d 0.00( 0.06%) -0.0000 0.4926 0.0013 -0.0007 0.1314 0.0196 0.5948 -0.0037 -0.6206 0.0050 0.0030 -0.0035 -0.0215 -0.0104 0.0070 ( 38.08%) 0.6171* H 5 s(100.00%) 1.0000 0.0005 10. (1.98995) BD ( 1) C 3 - H 6 ( 61.73%) 0.7857* C 3 s( 24.35%)p 3.10( 75.59%)d 0.00( 0.06%) -0.0000 0.4934 0.0040 -0.0006 0.1871 0.0225 0.3544 0.0031 0.7712 -0.0061 0.0030 0.0070 0.0160 -0.0031 0.0179 ( 38.27%) 0.6186* H 6 s(100.00%) 1.0000 0.0010 11. (1.98773) BD ( 1) C 7 - H 8 ( 62.58%) 0.7910* C 7 s( 24.20%)p 3.13( 75.74%)d 0.00( 0.06%) -0.0001 0.4919 -0.0015 -0.0006 0.5263 -0.0049 -0.6804 -0.0023 -0.1315 0.0161 -0.0195 -0.0043 0.0071 -0.0055 -0.0110 ( 37.42%) 0.6118* H 8 s(100.00%) 1.0000 0.0006 12. (1.98880) BD ( 1) C 7 - H 9 ( 62.16%) 0.7884* C 7 s( 24.28%)p 3.12( 75.66%)d 0.00( 0.06%) -0.0001 0.4927 0.0004 -0.0007 0.1855 0.0004 0.3501 -0.0192 0.7741 0.0077 0.0031 0.0071 0.0165 -0.0030 0.0161 ( 37.84%) 0.6151* H 9 s(100.00%) 1.0000 0.0014 13. (1.97051) BD ( 1) C 7 - H 10 ( 60.80%) 0.7797* C 7 s( 25.08%)p 2.99( 74.86%)d 0.00( 0.06%) -0.0002 -0.5008 -0.0010 0.0005 0.8206 -0.0057 0.2725 0.0193 -0.0006 -0.0250 -0.0117 -0.0021 -0.0002 -0.0184 0.0127 ( 39.20%) 0.6261* H 10 s(100.00%) -1.0000 0.0007 14. (1.98160) BD ( 1) C 12 - C 13 ( 50.78%) 0.7126* C 12 s( 33.93%)p 1.95( 66.03%)d 0.00( 0.04%) -0.0001 0.5824 -0.0070 0.0006 -0.5961 0.0091 0.5388 0.0165 0.1195 0.0032 -0.0174 -0.0041 0.0035 0.0037 -0.0102 ( 49.22%) 0.7016* C 13 s( 34.53%)p 1.90( 65.43%)d 0.00( 0.05%) -0.0000 0.5875 -0.0074 0.0013 0.6022 0.0233 -0.5268 0.0119 -0.1158 0.0005 -0.0177 -0.0039 0.0042 -0.0001 -0.0112 15. (1.97959) BD ( 1) C 12 - C 17 ( 50.36%) 0.7097* C 12 s( 33.85%)p 1.95( 66.11%)d 0.00( 0.04%) -0.0002 0.5818 -0.0025 0.0009 -0.1670 0.0071 -0.7862 -0.0064 -0.1223 -0.0028 0.0089 0.0015 0.0050 -0.0151 -0.0105 ( 49.64%) 0.7045* C 17 s( 33.64%)p 1.97( 66.31%)d 0.00( 0.05%) -0.0001 0.5799 -0.0074 0.0015 0.1773 0.0155 0.7836 0.0130 0.1312 -0.0050 0.0057 0.0014 0.0066 -0.0159 -0.0111 16. (1.98127) BD ( 1) C 13 - C 14 ( 49.48%) 0.7034* C 13 s( 34.04%)p 1.94( 65.92%)d 0.00( 0.04%) -0.0000 0.5834 -0.0108 -0.0001 -0.7761 -0.0228 -0.2354 0.0295 -0.0072 0.0061 0.0124 0.0008 0.0006 0.0121 -0.0108 ( 50.52%) 0.7108* C 14 s( 35.24%)p 1.84( 64.72%)d 0.00( 0.04%) -0.0001 0.5936 -0.0076 0.0005 0.7615 -0.0006 0.2567 0.0345 0.0102 0.0059 0.0066 -0.0003 0.0004 0.0148 -0.0107 17. (1.66725) BD ( 2) C 13 - C 14 ( 52.18%) 0.7224* C 13 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0002 0.0001 0.0000 0.0419 -0.0003 -0.1689 0.0010 0.9845 -0.0051 0.0013 -0.0119 -0.0166 -0.0034 -0.0042 ( 47.82%) 0.6915* C 14 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0004 0.0001 -0.0000 0.0434 -0.0003 -0.1687 0.0012 0.9844 -0.0075 -0.0038 0.0205 -0.0037 0.0002 -0.0027 18. (1.98281) BD ( 1) C 13 - H 27 ( 63.72%) 0.7982* C 13 s( 31.39%)p 2.18( 68.56%)d 0.00( 0.05%) -0.0004 0.5601 0.0134 -0.0009 0.1774 -0.0095 0.7982 -0.0129 0.1295 -0.0017 0.0082 0.0012 0.0060 -0.0167 -0.0113 ( 36.28%) 0.6023* H 27 s(100.00%) 1.0000 0.0018 19. (1.98066) BD ( 1) C 14 - C 15 ( 48.48%) 0.6963* C 14 s( 33.89%)p 1.95( 66.06%)d 0.00( 0.05%) -0.0000 0.5821 -0.0075 0.0012 -0.1888 -0.0218 -0.7802 -0.0053 -0.1256 0.0000 0.0070 0.0010 0.0062 -0.0167 -0.0118 ( 51.52%) 0.7178* C 15 s( 35.16%)p 1.84( 64.80%)d 0.00( 0.04%) -0.0002 0.5929 -0.0020 0.0011 0.1506 -0.0093 0.7803 0.0073 0.1276 0.0016 0.0074 0.0011 0.0056 -0.0147 -0.0109 20. (1.98238) BD ( 1) C 14 - H 26 ( 63.12%) 0.7945* C 14 s( 30.81%)p 2.24( 69.13%)d 0.00( 0.05%) 0.0003 -0.5550 -0.0115 0.0013 0.6174 -0.0203 -0.5434 -0.0022 -0.1201 0.0005 0.0191 0.0043 -0.0038 -0.0036 0.0116 ( 36.88%) 0.6073* H 26 s(100.00%) -1.0000 -0.0013 21. (1.98112) BD ( 1) C 15 - C 16 ( 51.66%) 0.7188* C 15 s( 35.36%)p 1.83( 64.60%)d 0.00( 0.04%) -0.0001 0.5946 -0.0015 0.0010 0.5795 -0.0063 -0.5450 -0.0125 -0.1142 -0.0020 -0.0163 -0.0035 0.0035 0.0024 -0.0108 ( 48.34%) 0.6953* C 16 s( 33.92%)p 1.95( 66.03%)d 0.00( 0.05%) -0.0000 0.5823 -0.0083 0.0009 -0.6115 -0.0228 0.5203 -0.0115 0.1228 -0.0008 -0.0183 -0.0043 0.0045 0.0011 -0.0117 22. (1.98623) BD ( 1) C 15 - C 20 ( 51.27%) 0.7160* C 15 s( 29.45%)p 2.39( 70.51%)d 0.00( 0.04%) -0.0001 0.5426 0.0023 -0.0024 -0.7995 0.0121 -0.2565 -0.0000 -0.0078 -0.0005 0.0101 0.0003 0.0003 0.0136 -0.0102 ( 48.73%) 0.6981* C 20 s( 33.50%)p 1.98( 66.45%)d 0.00( 0.05%) 0.0001 0.5787 -0.0032 0.0011 0.7772 0.0096 0.2454 -0.0119 0.0104 -0.0026 0.0114 0.0004 -0.0001 0.0160 -0.0105 23. (1.98067) BD ( 1) C 16 - C 17 ( 50.12%) 0.7079* C 16 s( 35.28%)p 1.83( 64.68%)d 0.00( 0.04%) -0.0001 0.5939 -0.0081 0.0005 0.7680 0.0184 0.2362 -0.0273 0.0081 -0.0061 0.0122 0.0012 0.0008 0.0109 -0.0107 ( 49.88%) 0.7063* C 17 s( 33.90%)p 1.95( 66.05%)d 0.00( 0.04%) -0.0000 0.5821 -0.0148 0.0001 -0.7709 -0.0045 -0.2545 -0.0373 -0.0077 -0.0053 0.0072 -0.0005 -0.0002 0.0153 -0.0110 24. (1.64897) BD ( 2) C 16 - C 17 ( 46.56%) 0.6823* C 16 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0022 0.0011 0.0001 0.0455 -0.0006 -0.1762 -0.0009 0.9830 -0.0055 -0.0021 0.0148 0.0150 0.0036 0.0038 ( 53.44%) 0.7310* C 17 s( 0.02%)p99.99( 99.94%)d 2.32( 0.04%) -0.0000 0.0106 0.0084 0.0009 0.0590 -0.0058 -0.1852 0.0028 0.9806 -0.0018 0.0031 -0.0184 0.0073 0.0002 0.0046 25. (1.98250) BD ( 1) C 16 - H 19 ( 63.38%) 0.7961* C 16 s( 30.75%)p 2.25( 69.19%)d 0.00( 0.05%) 0.0003 -0.5544 -0.0124 0.0010 0.1810 -0.0130 0.8006 -0.0112 0.1339 -0.0011 -0.0092 -0.0014 -0.0058 0.0169 0.0114 ( 36.62%) 0.6052* H 19 s(100.00%) -1.0000 -0.0017 26. (1.97270) BD ( 1) C 17 - H 18 ( 64.04%) 0.8003* C 17 s( 32.40%)p 2.08( 67.55%)d 0.00( 0.05%) -0.0003 0.5690 0.0160 -0.0012 0.6072 -0.0328 -0.5337 0.0004 -0.1438 -0.0136 -0.0182 -0.0036 0.0031 0.0018 -0.0120 ( 35.96%) 0.5997* H 18 s(100.00%) 1.0000 0.0010 27. (1.99387) BD ( 1) C 20 - C 21 ( 51.19%) 0.7155* C 20 s( 33.88%)p 1.95( 66.08%)d 0.00( 0.05%) -0.0000 0.5820 -0.0048 0.0010 -0.6029 -0.0215 0.5320 -0.0152 0.1164 -0.0016 -0.0181 -0.0039 0.0035 0.0017 -0.0098 ( 48.81%) 0.6987* C 21 s( 24.25%)p 3.12( 75.69%)d 0.00( 0.06%) 0.0002 0.4923 -0.0139 -0.0001 0.6410 0.0043 -0.5740 -0.0192 -0.1268 -0.0035 -0.0208 -0.0046 0.0038 0.0031 -0.0108 28. (1.99037) BD ( 1) C 20 - H 25 ( 63.16%) 0.7947* C 20 s( 32.57%)p 2.07( 67.36%)d 0.00( 0.08%) 0.0002 -0.5706 -0.0057 0.0016 0.1728 0.0085 0.7919 -0.0066 0.1284 -0.0015 -0.0098 -0.0017 -0.0071 0.0220 0.0119 ( 36.84%) 0.6070* H 25 s(100.00%) -1.0000 -0.0017 29. (1.98936) BD ( 1) C 21 - H 22 ( 64.15%) 0.8009* C 21 s( 25.65%)p 2.90( 74.30%)d 0.00( 0.05%) 0.0000 -0.5064 -0.0004 0.0001 0.7591 -0.0017 0.4063 -0.0190 0.0365 -0.0032 -0.0183 -0.0019 -0.0010 -0.0090 0.0112 ( 35.85%) 0.5988* H 22 s(100.00%) -1.0000 -0.0004 30. (1.95771) BD ( 1) C 21 - H 23 ( 64.05%) 0.8003* C 21 s( 25.05%)p 2.99( 74.89%)d 0.00( 0.06%) -0.0000 0.5005 0.0050 0.0001 0.0994 -0.0225 0.3679 0.0038 0.7766 -0.0008 0.0027 0.0093 0.0136 -0.0033 0.0170 ( 35.95%) 0.5996* H 23 s(100.00%) 1.0000 0.0002 31. (1.95777) BD ( 1) C 21 - H 24 ( 64.06%) 0.8004* C 21 s( 25.03%)p 2.99( 74.91%)d 0.00( 0.06%) -0.0000 0.5003 0.0051 0.0001 0.0384 -0.0223 0.6070 0.0030 -0.6154 0.0039 0.0038 -0.0056 -0.0193 -0.0098 0.0080 ( 35.94%) 0.5995* H 24 s(100.00%) 1.0000 0.0002 32. (1.99922) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0001 0.0000 0.0003 -0.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 33. (1.99928) CR ( 1) C 2 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 34. (1.99943) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 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 35. (1.99938) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 0.0002 -0.0000 -0.0002 0.0000 0.0003 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 36. (1.99907) CR ( 1) C 12 s(100.00%) 1.0000 0.0002 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 37. (1.99908) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 -0.0000 0.0003 -0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 38. (1.99908) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 39. (1.99902) CR ( 1) C 15 s(100.00%) 1.0000 0.0002 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 40. (1.99906) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 0.0000 -0.0003 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 41. (1.99908) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 42. (1.99936) CR ( 1) C 20 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 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 43. (1.99941) CR ( 1) C 21 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 44. (0.79837) LP*( 1) C 12 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0051 -0.0013 0.0001 -0.0424 0.0003 0.1661 -0.0005 -0.9850 -0.0087 -0.0025 0.0165 0.0053 0.0016 0.0001 45. (1.03872) LP ( 1) C 15 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0035 0.0000 0.0000 -0.0413 0.0002 0.1664 -0.0005 -0.9852 0.0031 -0.0002 0.0011 0.0004 0.0001 -0.0000 46. (0.55912) LP*( 1) C 20 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0005 -0.0002 0.0000 -0.0406 0.0006 0.1688 -0.0020 -0.9846 0.0099 0.0022 -0.0164 -0.0109 -0.0025 -0.0021 47. (0.00310) RY*( 1) C 1 s( 1.76%)p52.27( 92.21%)d 3.42( 6.03%) 0.0000 -0.0121 0.1320 0.0076 0.0007 -0.5820 0.0097 0.6639 -0.0161 -0.3770 -0.1083 -0.0547 0.1963 0.0576 0.0609 48. (0.00253) RY*( 2) C 1 s( 0.97%)p92.13( 89.56%)d 9.74( 9.46%) -0.0000 0.0007 0.0984 0.0057 -0.0065 0.4290 0.0040 -0.1824 -0.0201 -0.8233 0.1221 0.0007 0.2587 0.0791 0.0808 49. (0.00194) RY*( 3) C 1 s( 11.13%)p 6.39( 71.19%)d 1.59( 17.68%) -0.0000 0.0147 0.3328 0.0184 -0.0014 -0.5761 -0.0042 -0.6040 0.0002 -0.1232 0.1224 0.0539 0.0370 -0.3829 0.1046 50. (0.00052) RY*( 4) C 1 s( 82.55%)p 0.16( 13.59%)d 0.05( 3.85%) -0.0000 -0.0020 0.9085 0.0131 -0.0144 0.2707 -0.0126 0.1928 0.0033 0.1584 0.0312 -0.1087 -0.1440 -0.0103 -0.0700 51. (0.00022) RY*( 5) C 1 s( 1.07%)p 0.27( 0.29%)d92.38( 98.65%) -0.0000 -0.0004 0.1012 0.0209 -0.0019 0.0155 0.0002 0.0369 -0.0023 -0.0353 -0.2021 0.9636 -0.0407 0.0554 -0.1112 52. (0.00008) RY*( 6) C 1 s( 6.15%)p 2.45( 15.05%)d12.82( 78.80%) 53. (0.00002) RY*( 7) C 1 s( 2.11%)p 1.45( 3.06%)d44.92( 94.83%) 54. (0.00001) RY*( 8) C 1 s( 1.39%)p 9.31( 12.90%)d61.87( 85.71%) 55. (0.00001) RY*( 9) C 1 s( 92.28%)p 0.01( 1.32%)d 0.07( 6.40%) 56. (0.00002) RY*(10) C 1 s( 0.60%)p 1.70( 1.03%)d99.99( 98.37%) 57. (0.00297) RY*( 1) C 2 s( 8.02%)p10.42( 83.58%)d 1.05( 8.40%) -0.0000 -0.0049 0.2827 0.0171 0.0228 0.6467 0.0163 0.2682 0.0187 0.5870 0.0146 0.0673 0.1785 -0.1069 0.1895 58. (0.00217) RY*( 2) C 2 s( 0.18%)p99.99( 90.80%)d49.11( 9.02%) -0.0000 0.0215 0.0364 0.0070 -0.0097 -0.5731 0.0060 -0.3277 0.0046 0.6870 0.0748 0.0652 0.2216 0.1541 0.0865 59. (0.00143) RY*( 3) C 2 s( 0.90%)p99.99( 92.43%)d 7.44( 6.67%) -0.0000 0.0099 0.0930 0.0145 0.0073 -0.4351 -0.0136 0.8570 0.0106 -0.0162 0.1293 0.0978 -0.0160 0.0658 0.1893 60. (0.00045) RY*( 4) C 2 s( 0.77%)p 0.46( 0.36%)d99.99( 98.88%) -0.0000 -0.0003 0.0867 0.0120 -0.0106 0.0160 0.0138 -0.0541 -0.0062 0.0061 0.7900 -0.5815 -0.0950 -0.1265 0.0371 61. (0.00037) RY*( 5) C 2 s( 0.69%)p 2.82( 1.95%)d99.99( 97.35%) -0.0000 0.0018 0.0794 -0.0250 0.0007 -0.1096 0.0088 -0.0856 0.0014 -0.0111 0.2865 0.5700 -0.0861 -0.7336 -0.1447 62. (0.00025) RY*( 6) C 2 s( 73.59%)p 0.12( 9.12%)d 0.23( 17.29%) -0.0000 -0.0012 0.8568 0.0418 -0.0025 -0.0458 0.0115 -0.2012 0.0068 -0.2199 0.0492 0.1872 -0.1951 0.2898 0.1158 63. (0.00017) RY*( 7) C 2 s( 4.03%)p 0.61( 2.46%)d23.20( 93.51%) 0.0000 0.0008 0.1821 0.0845 -0.0036 0.0137 -0.0198 0.1549 0.0032 0.0065 0.1039 0.0006 0.4008 0.1599 -0.8591 64. (0.00012) RY*( 8) C 2 s( 10.89%)p 0.62( 6.76%)d 7.56( 82.35%) -0.0000 0.0093 0.3168 0.0922 0.0166 -0.2068 -0.0068 0.0654 -0.0121 0.1416 -0.5021 -0.5141 -0.2085 -0.4868 -0.1632 65. (0.00006) RY*( 9) C 2 s( 11.98%)p 0.91( 10.95%)d 6.43( 77.07%) 66. (0.00001) RY*(10) C 2 s( 88.98%)p 0.02( 1.75%)d 0.10( 9.27%) 67. (0.00255) RY*( 1) C 3 s( 1.04%)p84.74( 88.31%)d10.21( 10.65%) -0.0000 -0.0024 0.1020 0.0034 -0.0065 -0.1460 0.0163 0.7486 -0.0102 -0.5487 -0.2161 0.1497 0.1394 0.1318 -0.0234 68. (0.00221) RY*( 2) C 3 s( 4.21%)p20.22( 85.19%)d 2.52( 10.60%) 0.0000 -0.0118 0.2049 0.0042 0.0050 0.4004 -0.0119 -0.4564 -0.0119 -0.6949 0.1850 0.2133 0.1216 -0.0681 0.0830 69. (0.00047) RY*( 3) C 3 s( 34.65%)p 1.80( 62.33%)d 0.09( 3.02%) -0.0000 -0.0148 0.5884 -0.0073 -0.0206 0.6689 -0.0078 0.2948 0.0006 0.2976 -0.0063 -0.1450 -0.0562 0.0541 -0.0550 70. (0.00013) RY*( 4) C 3 s( 57.69%)p 0.64( 36.93%)d 0.09( 5.37%) 0.0000 0.0156 0.7188 0.2450 0.0079 -0.5613 0.0049 -0.2243 0.0051 -0.0619 -0.0447 -0.1841 -0.0869 0.0441 -0.0912 71. (0.00001) RY*( 5) C 3 s( 4.33%)p 1.95( 8.44%)d20.13( 87.23%) 72. (0.00001) RY*( 6) C 3 s( 0.66%)p 3.34( 2.20%)d99.99( 97.14%) 73. (0.00001) RY*( 7) C 3 s( 3.68%)p 2.63( 9.69%)d23.52( 86.63%) 74. (0.00000) RY*( 8) C 3 s( 0.38%)p 9.51( 3.66%)d99.99( 95.96%) 75. (0.00000) RY*( 9) C 3 s( 92.60%)p 0.03( 2.46%)d 0.05( 4.94%) 76. (0.00001) RY*(10) C 3 s( 0.80%)p 1.21( 0.97%)d99.99( 98.23%) 77. (0.00074) RY*( 1) H 4 s(100.00%) -0.0004 1.0000 78. (0.00080) RY*( 1) H 5 s(100.00%) -0.0005 1.0000 79. (0.00098) RY*( 1) H 6 s(100.00%) -0.0010 1.0000 80. (0.00202) RY*( 1) C 7 s( 7.66%)p10.65( 81.58%)d 1.41( 10.76%) 0.0000 -0.0112 0.2764 -0.0075 0.0094 0.3118 -0.0146 -0.7815 -0.0109 -0.3277 0.1173 -0.0499 0.0454 0.1368 0.2657 81. (0.00193) RY*( 2) C 7 s( 6.97%)p11.31( 78.84%)d 2.03( 14.19%) -0.0000 -0.0005 0.2639 -0.0080 -0.0104 -0.8527 0.0033 -0.2437 -0.0088 -0.0413 -0.2600 0.1993 0.0174 -0.0973 0.1575 82. (0.00048) RY*( 3) C 7 s( 37.71%)p 1.36( 51.22%)d 0.29( 11.07%) -0.0000 -0.0182 0.6134 -0.0218 0.0109 0.1582 0.0144 -0.1342 -0.0005 0.6847 -0.0038 -0.0034 -0.1002 -0.1461 -0.2815 83. (0.00020) RY*( 4) C 7 s( 42.00%)p 1.25( 52.53%)d 0.13( 5.47%) 0.0000 0.0229 0.6342 0.1318 -0.0090 0.0482 -0.0074 0.4227 0.0136 -0.5864 -0.0034 -0.1148 -0.1017 -0.0441 -0.1709 84. (0.00006) RY*( 5) C 7 s( 0.55%)p20.82( 11.36%)d99.99( 88.09%) 85. (0.00002) RY*( 6) C 7 s( 1.90%)p 1.37( 2.60%)d50.28( 95.50%) 86. (0.00001) RY*( 7) C 7 s( 1.10%)p 0.80( 0.88%)d88.91( 98.02%) 87. (0.00001) RY*( 8) C 7 s( 1.58%)p 2.03( 3.20%)d60.42( 95.22%) 88. (0.00001) RY*( 9) C 7 s( 8.74%)p 1.85( 16.18%)d 8.59( 75.08%) 89. (0.00000) RY*(10) C 7 s( 91.89%)p 0.02( 1.73%)d 0.07( 6.37%) 90. (0.00078) RY*( 1) H 8 s(100.00%) -0.0006 1.0000 91. (0.00102) RY*( 1) H 9 s(100.00%) -0.0014 1.0000 92. (0.00082) RY*( 1) H 10 s(100.00%) 0.0007 1.0000 93. (0.00196) RY*( 1) H 11 s(100.00%) -0.0036 1.0000 94. (0.00495) RY*( 1) C 12 s( 2.10%)p43.48( 91.23%)d 3.18( 6.67%) -0.0000 0.0001 0.1448 -0.0042 0.0257 0.9004 0.0016 0.3156 -0.0014 0.0369 -0.1616 -0.0237 0.0376 -0.1956 0.0190 95. (0.00338) RY*( 2) C 12 s( 1.68%)p55.53( 93.36%)d 2.95( 4.96%) 0.0000 -0.0093 0.1291 0.0070 -0.0079 -0.3336 -0.0116 0.8860 -0.0038 0.1928 0.1761 0.0527 0.0085 -0.1236 0.0207 96. (0.00146) RY*( 3) C 12 s( 0.10%)p99.99( 71.95%)d99.99( 27.95%) -0.0000 -0.0014 0.0312 0.0037 -0.0012 -0.0343 0.0009 0.1718 -0.0020 -0.8300 0.0678 -0.4660 -0.2282 -0.0622 -0.0418 97. (0.00055) RY*( 4) C 12 s( 89.19%)p 0.06( 5.45%)d 0.06( 5.36%) 0.0000 0.0041 0.9439 0.0290 -0.0140 -0.0810 0.0075 -0.2157 0.0019 -0.0345 0.1377 0.0869 -0.0036 -0.1490 0.0699 98. (0.00056) RY*( 5) C 12 s( 0.09%)p 9.38( 0.88%)d99.99( 99.03%) 0.0000 -0.0002 0.0301 -0.0049 0.0001 -0.0190 -0.0016 0.0241 0.0003 -0.0883 0.0429 -0.3059 0.8896 0.1571 0.2809 99. (0.00029) RY*( 6) C 12 s( 6.28%)p 0.55( 3.48%)d14.37( 90.24%) 0.0000 -0.0028 0.2427 0.0624 0.0016 -0.0890 -0.0239 0.1612 -0.0038 0.0173 -0.7146 -0.0835 -0.0839 0.6072 -0.0952 100. (0.00007) RY*( 7) C 12 s( 0.35%)p76.84( 27.05%)d99.99( 72.59%) 101. (0.00007) RY*( 8) C 12 s( 3.54%)p 1.70( 6.02%)d25.57( 90.44%) 102. (0.00004) RY*( 9) C 12 s( 63.58%)p 0.01( 0.40%)d 0.57( 36.02%) 103. (0.00001) RY*(10) C 12 s( 33.12%)p 0.01( 0.29%)d 2.01( 66.59%) 104. (0.00522) RY*( 1) C 13 s( 0.08%)p99.99( 93.28%)d87.67( 6.65%) 0.0000 -0.0140 0.0236 0.0024 0.0122 0.2063 0.0302 0.9311 0.0045 0.1488 -0.0990 -0.0258 -0.0409 0.2327 0.0136 105. (0.00274) RY*( 2) C 13 s( 0.19%)p99.99( 97.55%)d12.19( 2.27%) 0.0000 -0.0084 0.0385 0.0174 0.0295 -0.9611 -0.0093 0.2068 -0.0028 0.0900 -0.1200 -0.0120 0.0164 -0.0880 0.0103 106. (0.00038) RY*( 3) C 13 s( 4.91%)p 8.48( 41.61%)d10.89( 53.48%) -0.0000 0.0010 0.2213 0.0103 -0.0023 0.0504 -0.0047 -0.1139 0.0041 0.6329 -0.1345 0.6221 -0.3238 -0.0517 -0.1486 107. (0.00032) RY*( 4) C 13 s( 90.18%)p 0.01( 1.02%)d 0.10( 8.80%) -0.0000 0.0030 0.9469 0.0721 -0.0122 0.0590 -0.0162 0.0019 -0.0038 -0.0793 -0.0714 -0.2215 0.1115 -0.1408 0.0401 108. (0.00028) RY*( 5) C 13 s( 0.90%)p54.78( 49.10%)d55.80( 50.01%) -0.0000 0.0004 0.0932 0.0165 -0.0010 -0.0303 -0.0023 0.1152 0.0054 -0.6905 -0.1302 0.6915 0.0583 0.0309 -0.0241 109. (0.00008) RY*( 6) C 13 s( 2.88%)p 0.65( 1.88%)d33.08( 95.24%) 110. (0.00004) RY*( 7) C 13 s( 59.75%)p 0.01( 0.57%)d 0.66( 39.68%) 111. (0.00001) RY*( 8) C 13 s( 1.43%)p 5.84( 8.35%)d63.11( 90.22%) 112. (0.00002) RY*( 9) C 13 s( 7.59%)p 0.84( 6.34%)d11.35( 86.07%) 113. (0.00001) RY*(10) C 13 s( 32.15%)p 0.01( 0.44%)d 2.10( 67.41%) 114. (0.00435) RY*( 1) C 14 s( 0.01%)p99.99( 92.40%)d99.99( 7.59%) 0.0000 0.0119 -0.0008 -0.0020 0.0270 0.7267 -0.0159 -0.6137 -0.0040 -0.1349 -0.2681 -0.0481 0.0127 0.0340 -0.0200 115. (0.00254) RY*( 2) C 14 s( 0.22%)p99.99( 97.63%)d 9.69( 2.15%) -0.0000 -0.0127 0.0412 0.0189 -0.0114 0.6440 -0.0267 0.7420 -0.0040 0.1005 -0.0225 0.0030 0.0211 -0.1424 0.0154 116. (0.00081) RY*( 3) C 14 s( 0.00%)p 1.00( 41.83%)d 1.39( 58.17%) -0.0000 0.0000 0.0066 0.0007 0.0006 0.0260 -0.0021 -0.1096 0.0120 0.6367 0.0528 -0.4672 -0.5717 -0.1203 -0.1392 117. (0.00026) RY*( 4) C 14 s( 15.05%)p 2.62( 39.35%)d 3.03( 45.60%) 0.0000 0.0013 0.3844 0.0522 0.0052 0.0013 -0.0016 -0.1151 -0.0089 0.6166 -0.1483 0.6356 0.1707 0.0236 0.0187 118. (0.00023) RY*( 5) C 14 s( 81.58%)p 0.09( 7.66%)d 0.13( 10.76%) 0.0000 0.0034 0.8950 0.1217 0.0134 -0.0675 -0.0071 0.0172 0.0018 -0.2674 -0.0612 -0.2857 -0.0529 -0.1273 0.0569 119. (0.00008) RY*( 6) C 14 s( 2.47%)p 0.90( 2.23%)d38.63( 95.30%) 120. (0.00004) RY*( 7) C 14 s( 70.27%)p 0.00( 0.27%)d 0.42( 29.46%) 121. (0.00003) RY*( 8) C 14 s( 1.97%)p 3.55( 6.99%)d46.21( 91.04%) 122. (0.00001) RY*( 9) C 14 s( 1.58%)p 6.98( 11.04%)d55.19( 87.37%) 123. (0.00001) RY*(10) C 14 s( 26.90%)p 0.03( 0.73%)d 2.69( 72.37%) 124. (0.00577) RY*( 1) C 15 s( 0.04%)p99.99( 96.38%)d82.85( 3.57%) 0.0000 -0.0015 0.0207 -0.0010 0.0036 0.4652 0.0109 -0.8482 0.0017 -0.1669 0.1705 0.0324 0.0054 -0.0748 0.0005 125. (0.00480) RY*( 2) C 15 s( 2.97%)p30.05( 89.36%)d 2.58( 7.67%) 0.0000 -0.0030 0.1723 0.0061 -0.0196 -0.8302 -0.0020 -0.4496 0.0004 -0.0421 -0.1361 -0.0079 0.0355 -0.2361 0.0330 126. (0.00068) RY*( 3) C 15 s( 0.02%)p 1.62( 0.03%)d99.99( 99.94%) 0.0000 0.0000 0.0145 0.0010 -0.0001 0.0078 -0.0001 0.0022 -0.0000 0.0167 -0.0917 0.2989 -0.8901 -0.1556 -0.2920 127. (0.00039) RY*( 4) C 15 s( 0.19%)p99.99( 43.95%)d99.99( 55.87%) -0.0000 0.0002 0.0433 0.0003 0.0004 0.0372 -0.0008 -0.1045 0.0029 0.6536 -0.1018 0.6978 0.2396 0.0581 0.0246 128. (0.00029) RY*( 5) C 15 s( 94.48%)p 0.03( 2.58%)d 0.03( 2.94%) -0.0000 0.0031 0.9714 0.0333 0.0079 0.1117 -0.0006 0.1141 -0.0005 -0.0164 0.1430 -0.0070 -0.0325 0.0266 0.0842 129. (0.00014) RY*( 6) C 15 s( 1.18%)p 2.83( 3.35%)d80.59( 95.46%) 0.0000 0.0003 0.0933 0.0561 -0.0042 0.0407 0.0223 -0.1756 0.0040 -0.0222 -0.6998 -0.1389 -0.0936 0.6608 0.0142 130. (0.00008) RY*( 7) C 15 s( 0.53%)p16.15( 8.54%)d99.99( 90.94%) 131. (0.00006) RY*( 8) C 15 s( 70.58%)p 0.00( 0.09%)d 0.42( 29.33%) 132. (0.00002) RY*( 9) C 15 s( 0.26%)p99.99( 55.72%)d99.99( 44.02%) 133. (0.00001) RY*(10) C 15 s( 29.77%)p 0.00( 0.09%)d 2.36( 70.14%) 134. (0.00507) RY*( 1) C 16 s( 0.08%)p99.99( 93.17%)d87.93( 6.76%) -0.0000 -0.0132 0.0243 0.0019 -0.0087 -0.2709 -0.0297 -0.9171 -0.0069 -0.1270 -0.1110 -0.0247 -0.0402 0.2300 0.0123 135. (0.00248) RY*( 2) C 16 s( 0.11%)p99.99( 97.39%)d22.26( 2.50%) -0.0000 -0.0091 0.0253 0.0199 -0.0255 0.9455 0.0105 -0.2626 0.0028 -0.1005 -0.1434 -0.0210 0.0136 -0.0614 0.0055 136. (0.00075) RY*( 3) C 16 s( 0.16%)p99.99( 36.42%)d99.99( 63.42%) -0.0000 0.0002 0.0402 -0.0023 0.0014 0.0350 -0.0011 -0.0964 0.0113 0.5946 0.1332 -0.7538 0.1924 -0.0076 0.1060 137. (0.00033) RY*( 4) C 16 s( 22.84%)p 1.79( 40.94%)d 1.59( 36.22%) 0.0000 0.0014 0.4767 0.0332 0.0035 0.0163 0.0099 -0.0949 -0.0067 0.6324 -0.1266 0.5601 0.1779 -0.0290 -0.0014 138. (0.00025) RY*( 5) C 16 s( 73.62%)p 0.18( 13.58%)d 0.17( 12.81%) 0.0000 0.0030 0.8528 0.0940 0.0062 -0.0611 0.0140 0.0594 0.0062 -0.3581 0.0056 -0.2784 -0.1410 -0.1741 0.0174 139. (0.00008) RY*( 6) C 16 s( 1.83%)p 1.51( 2.76%)d52.08( 95.40%) 140. (0.00004) RY*( 7) C 16 s( 66.28%)p 0.01( 0.41%)d 0.50( 33.30%) 141. (0.00002) RY*( 8) C 16 s( 3.84%)p 1.60( 6.14%)d23.46( 90.02%) 142. (0.00001) RY*( 9) C 16 s( 0.64%)p14.07( 8.95%)d99.99( 90.42%) 143. (0.00001) RY*(10) C 16 s( 30.65%)p 0.01( 0.39%)d 2.25( 68.96%) 144. (0.00485) RY*( 1) C 17 s( 0.31%)p99.99( 93.26%)d20.45( 6.43%) -0.0000 -0.0054 0.0550 0.0096 0.0338 0.5245 -0.0041 -0.7936 0.0020 -0.1627 0.2441 0.0497 -0.0088 -0.0429 0.0171 145. (0.00270) RY*( 2) C 17 s( 0.11%)p99.99( 97.04%)d25.96( 2.85%) -0.0000 0.0185 0.0259 0.0091 -0.0033 0.8120 -0.0358 0.5537 -0.0055 0.0568 0.1196 -0.0739 0.0085 0.0925 -0.0108 146. (0.00046) RY*( 3) C 17 s( 39.04%)p 0.29( 11.38%)d 1.27( 49.58%) 0.0000 0.0038 0.6195 0.0818 -0.0149 -0.0292 0.0067 -0.0639 -0.0151 0.3291 0.0178 -0.6382 0.0746 -0.2866 -0.0215 147. (0.00038) RY*( 4) C 17 s( 37.34%)p 1.49( 55.72%)d 0.19( 6.93%) 0.0000 -0.0057 0.6108 0.0154 -0.0224 -0.0510 0.0075 0.1670 0.0008 -0.7254 -0.0238 0.2213 -0.1206 -0.0620 -0.0377 148. (0.00031) RY*( 5) C 17 s( 11.11%)p 0.80( 8.91%)d 7.20( 79.98%) 0.0000 0.0057 0.3329 0.0148 -0.0051 0.0248 -0.0000 -0.0222 0.0018 0.2965 -0.0767 0.5078 0.7002 0.0995 0.1894 149. (0.00014) RY*( 6) C 17 s( 12.45%)p 1.74( 21.71%)d 5.29( 65.84%) 0.0000 0.0114 0.3406 -0.0915 0.0041 0.0169 0.0078 -0.0656 0.0110 0.4608 -0.0607 0.3483 -0.6668 0.2968 0.0276 150. (0.00008) RY*( 7) C 17 s( 2.17%)p 1.71( 3.71%)d43.47( 94.12%) 151. (0.00004) RY*( 8) C 17 s( 0.14%)p55.46( 7.53%)d99.99( 92.34%) 152. (0.00004) RY*( 9) C 17 s( 68.91%)p 0.00( 0.07%)d 0.45( 31.02%) 153. (0.00001) RY*(10) C 17 s( 28.46%)p 0.03( 0.81%)d 2.48( 70.72%) 154. (0.00116) RY*( 1) H 18 s(100.00%) -0.0010 1.0000 155. (0.00078) RY*( 1) H 19 s(100.00%) -0.0017 1.0000 156. (0.00357) RY*( 1) C 20 s( 1.38%)p65.95( 91.33%)d 5.26( 7.28%) -0.0000 0.0068 0.1174 0.0047 0.0081 -0.3024 0.0225 0.8918 0.0031 0.1613 0.1664 0.0386 0.0252 -0.2072 0.0091 157. (0.00142) RY*( 2) C 20 s( 0.00%)p 1.00( 73.21%)d 0.37( 26.79%) -0.0000 -0.0001 0.0039 -0.0001 -0.0006 -0.0390 0.0020 0.1386 -0.0124 -0.8433 -0.0843 0.4211 -0.2642 -0.0274 -0.1137 158. (0.00095) RY*( 3) C 20 s( 0.04%)p99.99( 81.05%)d99.99( 18.91%) -0.0000 0.0126 -0.0115 0.0119 -0.0106 0.8736 0.0135 0.2169 0.0027 -0.0032 -0.0977 0.0081 0.0611 -0.4163 0.0492 159. (0.00043) RY*( 4) C 20 s( 80.37%)p 0.07( 5.49%)d 0.18( 14.14%) -0.0000 -0.0012 0.8960 0.0292 0.0107 -0.1182 0.0081 -0.1997 0.0009 -0.0291 -0.1584 -0.0133 0.0343 -0.3209 0.1096 160. (0.00011) RY*( 5) C 20 s( 16.84%)p 0.86( 14.46%)d 4.08( 68.71%) 0.0000 0.0094 0.3964 0.1057 -0.0261 0.3487 -0.0035 0.1489 0.0008 -0.0119 0.4362 0.0109 -0.1505 0.6855 0.0645 161. (0.00009) RY*( 6) C 20 s( 0.07%)p99.99( 23.98%)d99.99( 75.94%) 162. (0.00002) RY*( 7) C 20 s( 16.42%)p 0.29( 4.71%)d 4.80( 78.88%) 163. (0.00001) RY*( 8) C 20 s( 0.93%)p 2.85( 2.66%)d99.99( 96.40%) 164. (0.00000) RY*( 9) C 20 s( 80.45%)p 0.03( 2.08%)d 0.22( 17.47%) 165. (0.00001) RY*(10) C 20 s( 3.55%)p 0.34( 1.19%)d26.84( 95.26%) 166. (0.00244) RY*( 1) C 21 s( 0.58%)p99.99( 93.37%)d10.49( 6.06%) 0.0000 -0.0121 0.0750 -0.0031 -0.0202 -0.7405 -0.0182 -0.6157 -0.0023 -0.0739 -0.0601 0.0016 0.0334 -0.2331 0.0385 167. (0.00042) RY*( 2) C 21 s( 12.27%)p 7.05( 86.55%)d 0.10( 1.18%) -0.0000 -0.0136 0.3418 -0.0755 0.0210 -0.5939 -0.0225 0.7018 -0.0049 0.1392 -0.0246 -0.0146 -0.0079 0.1039 -0.0102 168. (0.00034) RY*( 3) C 21 s( 0.00%)p 1.00( 45.25%)d 1.21( 54.74%) -0.0000 -0.0001 0.0050 -0.0009 0.0007 0.0218 -0.0021 -0.1080 0.0105 0.6635 -0.1071 0.4786 -0.5140 -0.0679 -0.1951 169. (0.00004) RY*( 4) C 21 s( 49.65%)p 0.17( 8.43%)d 0.84( 41.93%) 170. (0.00000) RY*( 5) C 21 s( 93.05%)p 0.03( 2.98%)d 0.04( 3.96%) 171. (0.00001) RY*( 6) C 21 s( 2.91%)p 0.56( 1.62%)d32.84( 95.47%) 172. (0.00000) RY*( 7) C 21 s( 0.15%)p99.99( 33.32%)d99.99( 66.53%) 173. (0.00000) RY*( 8) C 21 s( 0.86%)p22.01( 18.85%)d93.79( 80.30%) 174. (0.00000) RY*( 9) C 21 s( 39.65%)p 0.19( 7.39%)d 1.34( 52.96%) 175. (0.00001) RY*(10) C 21 s( 0.90%)p 2.72( 2.45%)d99.99( 96.65%) 176. (0.00052) RY*( 1) H 22 s(100.00%) -0.0004 1.0000 177. (0.00047) RY*( 1) H 23 s(100.00%) -0.0002 1.0000 178. (0.00047) RY*( 1) H 24 s(100.00%) -0.0002 1.0000 179. (0.00068) RY*( 1) H 25 s(100.00%) -0.0017 1.0000 180. (0.00084) RY*( 1) H 26 s(100.00%) -0.0013 1.0000 181. (0.00071) RY*( 1) H 27 s(100.00%) -0.0018 1.0000 182. (0.00114) RY*( 1) H 28 s(100.00%) -0.0018 1.0000 183. (0.00144) RY*( 1) H 29 s(100.00%) -0.0027 1.0000 184. (0.01970) BD*( 1) C 1 - C 2 ( 48.45%) 0.6961* C 1 s( 27.41%)p 2.65( 72.56%)d 0.00( 0.03%) -0.0002 -0.5235 0.0020 -0.0019 -0.5143 -0.0038 0.6644 -0.0128 0.1390 0.0066 0.0140 0.0029 -0.0046 0.0067 0.0079 ( 51.55%) -0.7180* C 2 s( 24.70%)p 3.05( 75.25%)d 0.00( 0.05%) -0.0001 -0.4970 0.0037 -0.0008 0.5279 -0.0080 -0.6750 -0.0179 -0.1328 0.0116 0.0185 0.0040 -0.0051 0.0033 0.0104 185. (0.01967) BD*( 1) C 1 - C 12 ( 52.51%) 0.7247* C 1 s( 24.32%)p 3.11( 75.62%)d 0.00( 0.06%) -0.0002 -0.4929 0.0149 -0.0008 0.8315 0.0111 0.2542 -0.0078 0.0059 0.0010 -0.0124 -0.0003 0.0004 -0.0175 0.0111 ( 47.49%) -0.6891* C 12 s( 32.19%)p 2.11( 67.78%)d 0.00( 0.03%) 0.0002 -0.5673 -0.0080 0.0013 -0.7836 0.0223 -0.2513 -0.0066 -0.0116 -0.0006 -0.0085 -0.0005 -0.0005 -0.0111 0.0097 186. (0.01088) BD*( 1) C 1 - H 28 ( 36.42%) 0.6035* C 1 s( 24.14%)p 3.14( 75.80%)d 0.00( 0.06%) 0.0001 -0.4913 -0.0042 0.0011 -0.1111 -0.0079 -0.6023 -0.0061 0.6185 -0.0142 -0.0026 0.0004 0.0216 0.0102 -0.0073 ( 63.58%) -0.7974* H 28 s(100.00%) -1.0000 -0.0018 187. (0.01243) BD*( 1) C 1 - H 29 ( 36.60%) 0.6050* C 1 s( 24.11%)p 3.14( 75.82%)d 0.00( 0.06%) 0.0002 -0.4910 -0.0068 0.0010 -0.1750 -0.0068 -0.3609 -0.0158 -0.7726 0.0102 -0.0033 -0.0042 -0.0158 0.0033 -0.0186 ( 63.40%) -0.7963* H 29 s(100.00%) -1.0000 -0.0027 188. (0.01202) BD*( 1) C 2 - C 3 ( 47.91%) 0.6922* C 2 s( 26.40%)p 2.79( 73.56%)d 0.00( 0.04%) -0.0001 -0.5137 0.0110 -0.0004 -0.8170 0.0031 -0.2603 0.0101 -0.0028 0.0168 -0.0107 -0.0011 -0.0007 -0.0126 0.0092 ( 52.09%) -0.7217* C 3 s( 26.74%)p 2.74( 73.22%)d 0.00( 0.04%) -0.0004 -0.5170 0.0085 -0.0025 0.8147 0.0036 0.2610 0.0069 0.0128 0.0098 -0.0098 -0.0004 -0.0003 -0.0146 0.0103 189. (0.01547) BD*( 1) C 2 - C 7 ( 49.23%) 0.7016* C 2 s( 25.27%)p 2.96( 74.69%)d 0.00( 0.04%) -0.0001 -0.5027 0.0013 -0.0006 0.1296 -0.0170 0.5922 0.0143 -0.6156 0.0029 -0.0052 0.0052 0.0171 0.0069 -0.0058 ( 50.77%) -0.7125* C 7 s( 26.35%)p 2.79( 73.61%)d 0.00( 0.04%) -0.0003 -0.5133 0.0012 -0.0024 -0.1191 -0.0085 -0.5824 0.0033 0.6185 0.0040 -0.0017 0.0011 0.0172 0.0074 -0.0062 190. (0.01993) BD*( 1) C 2 - H 11 ( 37.70%) 0.6140* C 2 s( 23.59%)p 3.24( 76.34%)d 0.00( 0.07%) -0.0002 0.4855 0.0131 -0.0014 -0.1896 0.0217 -0.3530 0.0043 -0.7761 0.0012 0.0048 0.0107 0.0164 -0.0023 0.0180 ( 62.30%) -0.7893* H 11 s(100.00%) 1.0000 0.0036 191. (0.00484) BD*( 1) C 3 - H 4 ( 37.64%) 0.6135* C 3 s( 24.59%)p 3.06( 75.35%)d 0.00( 0.06%) 0.0000 -0.4959 -0.0004 0.0006 -0.5317 -0.0115 0.6719 -0.0156 0.1377 0.0005 0.0201 0.0039 -0.0053 0.0066 0.0110 ( 62.36%) -0.7897* H 4 s(100.00%) -1.0000 -0.0004 192. (0.00534) BD*( 1) C 3 - H 5 ( 38.08%) 0.6171* C 3 s( 24.27%)p 3.12( 75.67%)d 0.00( 0.06%) 0.0000 -0.4926 -0.0013 0.0007 -0.1314 -0.0196 -0.5948 0.0037 0.6206 -0.0050 -0.0030 0.0035 0.0215 0.0104 -0.0070 ( 61.92%) -0.7869* H 5 s(100.00%) -1.0000 -0.0005 193. (0.00685) BD*( 1) C 3 - H 6 ( 38.27%) 0.6186* C 3 s( 24.35%)p 3.10( 75.59%)d 0.00( 0.06%) 0.0000 -0.4934 -0.0040 0.0006 -0.1871 -0.0225 -0.3544 -0.0031 -0.7712 0.0061 -0.0030 -0.0070 -0.0160 0.0031 -0.0179 ( 61.73%) -0.7857* H 6 s(100.00%) -1.0000 -0.0010 194. (0.00597) BD*( 1) C 7 - H 8 ( 37.42%) 0.6118* C 7 s( 24.20%)p 3.13( 75.74%)d 0.00( 0.06%) 0.0001 -0.4919 0.0015 0.0006 -0.5263 0.0049 0.6804 0.0023 0.1315 -0.0161 0.0195 0.0043 -0.0071 0.0055 0.0110 ( 62.58%) -0.7910* H 8 s(100.00%) -1.0000 -0.0006 195. (0.00886) BD*( 1) C 7 - H 9 ( 37.84%) 0.6151* C 7 s( 24.28%)p 3.12( 75.66%)d 0.00( 0.06%) 0.0001 -0.4927 -0.0004 0.0007 -0.1855 -0.0004 -0.3501 0.0192 -0.7741 -0.0077 -0.0031 -0.0071 -0.0165 0.0030 -0.0161 ( 62.16%) -0.7884* H 9 s(100.00%) -1.0000 -0.0014 196. (0.01657) BD*( 1) C 7 - H 10 ( 39.20%) 0.6261* C 7 s( 25.08%)p 2.99( 74.86%)d 0.00( 0.06%) 0.0002 0.5008 0.0010 -0.0005 -0.8206 0.0057 -0.2725 -0.0193 0.0006 0.0250 0.0117 0.0021 0.0002 0.0184 -0.0127 ( 60.80%) -0.7797* H 10 s(100.00%) 1.0000 -0.0007 197. (0.01912) BD*( 1) C 12 - C 13 ( 49.22%) 0.7016* C 12 s( 33.93%)p 1.95( 66.03%)d 0.00( 0.04%) 0.0001 -0.5824 0.0070 -0.0006 0.5961 -0.0091 -0.5388 -0.0165 -0.1195 -0.0032 0.0174 0.0041 -0.0035 -0.0037 0.0102 ( 50.78%) -0.7126* C 13 s( 34.53%)p 1.90( 65.43%)d 0.00( 0.05%) 0.0000 -0.5875 0.0074 -0.0013 -0.6022 -0.0233 0.5268 -0.0119 0.1158 -0.0005 0.0177 0.0039 -0.0042 0.0001 0.0112 198. (0.02142) BD*( 1) C 12 - C 17 ( 49.64%) 0.7045* C 12 s( 33.85%)p 1.95( 66.11%)d 0.00( 0.04%) 0.0002 -0.5818 0.0025 -0.0009 0.1670 -0.0071 0.7862 0.0064 0.1223 0.0028 -0.0089 -0.0015 -0.0050 0.0151 0.0105 ( 50.36%) -0.7097* C 17 s( 33.64%)p 1.97( 66.31%)d 0.00( 0.05%) 0.0001 -0.5799 0.0074 -0.0015 -0.1773 -0.0155 -0.7836 -0.0130 -0.1312 0.0050 -0.0057 -0.0014 -0.0066 0.0159 0.0111 199. (0.01166) BD*( 1) C 13 - C 14 ( 50.52%) 0.7108* C 13 s( 34.04%)p 1.94( 65.92%)d 0.00( 0.04%) -0.0000 0.5834 -0.0108 -0.0001 -0.7761 -0.0228 -0.2354 0.0295 -0.0072 0.0061 0.0124 0.0008 0.0006 0.0121 -0.0108 ( 49.48%) -0.7034* C 14 s( 35.24%)p 1.84( 64.72%)d 0.00( 0.04%) -0.0001 0.5936 -0.0076 0.0005 0.7615 -0.0006 0.2567 0.0345 0.0102 0.0059 0.0066 -0.0003 0.0004 0.0148 -0.0107 200. (0.19798) BD*( 2) C 13 - C 14 ( 47.82%) 0.6915* C 13 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0002 -0.0001 -0.0000 -0.0419 0.0003 0.1689 -0.0010 -0.9845 0.0051 -0.0013 0.0119 0.0166 0.0034 0.0042 ( 52.18%) -0.7224* C 14 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0004 -0.0001 0.0000 -0.0434 0.0003 0.1687 -0.0012 -0.9844 0.0075 0.0038 -0.0205 0.0037 -0.0002 0.0027 201. (0.01015) BD*( 1) C 13 - H 27 ( 36.28%) 0.6023* C 13 s( 31.39%)p 2.18( 68.56%)d 0.00( 0.05%) 0.0004 -0.5601 -0.0134 0.0009 -0.1774 0.0095 -0.7982 0.0129 -0.1295 0.0017 -0.0082 -0.0012 -0.0060 0.0167 0.0113 ( 63.72%) -0.7982* H 27 s(100.00%) -1.0000 -0.0018 202. (0.02017) BD*( 1) C 14 - C 15 ( 51.52%) 0.7178* C 14 s( 33.89%)p 1.95( 66.06%)d 0.00( 0.05%) -0.0000 0.5821 -0.0075 0.0012 -0.1888 -0.0218 -0.7802 -0.0053 -0.1256 0.0000 0.0070 0.0010 0.0062 -0.0167 -0.0118 ( 48.48%) -0.6963* C 15 s( 35.16%)p 1.84( 64.80%)d 0.00( 0.04%) -0.0002 0.5929 -0.0020 0.0011 0.1506 -0.0093 0.7803 0.0073 0.1276 0.0016 0.0074 0.0011 0.0056 -0.0147 -0.0109 203. (0.01030) BD*( 1) C 14 - H 26 ( 36.88%) 0.6073* C 14 s( 30.81%)p 2.24( 69.13%)d 0.00( 0.05%) -0.0003 0.5550 0.0115 -0.0013 -0.6174 0.0203 0.5434 0.0022 0.1201 -0.0005 -0.0191 -0.0043 0.0038 0.0036 -0.0116 ( 63.12%) -0.7945* H 26 s(100.00%) 1.0000 0.0013 204. (0.01921) BD*( 1) C 15 - C 16 ( 48.34%) 0.6953* C 15 s( 35.36%)p 1.83( 64.60%)d 0.00( 0.04%) 0.0001 -0.5946 0.0015 -0.0010 -0.5795 0.0063 0.5450 0.0125 0.1142 0.0020 0.0163 0.0035 -0.0035 -0.0024 0.0108 ( 51.66%) -0.7188* C 16 s( 33.92%)p 1.95( 66.03%)d 0.00( 0.05%) 0.0000 -0.5823 0.0083 -0.0009 0.6115 0.0228 -0.5203 0.0115 -0.1228 0.0008 0.0183 0.0043 -0.0045 -0.0011 0.0117 205. (0.02328) BD*( 1) C 15 - C 20 ( 48.73%) 0.6981* C 15 s( 29.45%)p 2.39( 70.51%)d 0.00( 0.04%) 0.0001 -0.5426 -0.0023 0.0024 0.7995 -0.0121 0.2565 0.0000 0.0078 0.0005 -0.0101 -0.0003 -0.0003 -0.0136 0.0102 ( 51.27%) -0.7160* C 20 s( 33.50%)p 1.98( 66.45%)d 0.00( 0.05%) -0.0001 -0.5787 0.0032 -0.0011 -0.7772 -0.0096 -0.2454 0.0119 -0.0104 0.0026 -0.0114 -0.0004 0.0001 -0.0160 0.0105 206. (0.01368) BD*( 1) C 16 - C 17 ( 49.88%) 0.7063* C 16 s( 35.28%)p 1.83( 64.68%)d 0.00( 0.04%) 0.0001 -0.5939 0.0081 -0.0005 -0.7680 -0.0184 -0.2362 0.0273 -0.0081 0.0061 -0.0122 -0.0012 -0.0008 -0.0109 0.0107 ( 50.12%) -0.7079* C 17 s( 33.90%)p 1.95( 66.05%)d 0.00( 0.04%) 0.0000 -0.5821 0.0148 -0.0001 0.7709 0.0045 0.2545 0.0373 0.0077 0.0053 -0.0072 0.0005 0.0002 -0.0153 0.0110 207. (0.21680) BD*( 2) C 16 - C 17 ( 53.44%) 0.7310* C 16 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0022 0.0011 0.0001 0.0455 -0.0006 -0.1762 -0.0009 0.9830 -0.0055 -0.0021 0.0148 0.0150 0.0036 0.0038 ( 46.56%) -0.6823* C 17 s( 0.02%)p99.99( 99.94%)d 2.32( 0.04%) -0.0000 0.0106 0.0084 0.0009 0.0590 -0.0058 -0.1852 0.0028 0.9806 -0.0018 0.0031 -0.0184 0.0073 0.0002 0.0046 208. (0.00986) BD*( 1) C 16 - H 19 ( 36.62%) 0.6052* C 16 s( 30.75%)p 2.25( 69.19%)d 0.00( 0.05%) -0.0003 0.5544 0.0124 -0.0010 -0.1810 0.0130 -0.8006 0.0112 -0.1339 0.0011 0.0092 0.0014 0.0058 -0.0169 -0.0114 ( 63.38%) -0.7961* H 19 s(100.00%) 1.0000 0.0017 209. (0.01647) BD*( 1) C 17 - H 18 ( 35.96%) 0.5997* C 17 s( 32.40%)p 2.08( 67.55%)d 0.00( 0.05%) 0.0003 -0.5690 -0.0160 0.0012 -0.6072 0.0328 0.5337 -0.0004 0.1438 0.0136 0.0182 0.0036 -0.0031 -0.0018 0.0120 ( 64.04%) -0.8003* H 18 s(100.00%) -1.0000 -0.0010 210. (0.00259) BD*( 1) C 20 - C 21 ( 48.81%) 0.6987* C 20 s( 33.88%)p 1.95( 66.08%)d 0.00( 0.05%) 0.0000 -0.5820 0.0048 -0.0010 0.6029 0.0215 -0.5320 0.0152 -0.1164 0.0016 0.0181 0.0039 -0.0035 -0.0017 0.0098 ( 51.19%) -0.7155* C 21 s( 24.25%)p 3.12( 75.69%)d 0.00( 0.06%) -0.0002 -0.4923 0.0139 0.0001 -0.6410 -0.0043 0.5740 0.0192 0.1268 0.0035 0.0208 0.0046 -0.0038 -0.0031 0.0108 211. (0.00693) BD*( 1) C 20 - H 25 ( 36.84%) 0.6070* C 20 s( 32.57%)p 2.07( 67.36%)d 0.00( 0.08%) -0.0002 0.5706 0.0057 -0.0016 -0.1728 -0.0085 -0.7919 0.0066 -0.1284 0.0015 0.0098 0.0017 0.0071 -0.0220 -0.0119 ( 63.16%) -0.7947* H 25 s(100.00%) 1.0000 0.0017 212. (0.00366) BD*( 1) C 21 - H 22 ( 35.85%) 0.5988* C 21 s( 25.65%)p 2.90( 74.30%)d 0.00( 0.05%) -0.0000 0.5064 0.0004 -0.0001 -0.7591 0.0017 -0.4063 0.0190 -0.0365 0.0032 0.0183 0.0019 0.0010 0.0090 -0.0112 ( 64.15%) -0.8009* H 22 s(100.00%) 1.0000 0.0004 213. (0.00457) BD*( 1) C 21 - H 23 ( 35.95%) 0.5996* C 21 s( 25.05%)p 2.99( 74.89%)d 0.00( 0.06%) 0.0000 -0.5005 -0.0050 -0.0001 -0.0994 0.0225 -0.3679 -0.0038 -0.7766 0.0008 -0.0027 -0.0093 -0.0136 0.0033 -0.0170 ( 64.05%) -0.8003* H 23 s(100.00%) -1.0000 -0.0002 214. (0.00454) BD*( 1) C 21 - H 24 ( 35.94%) 0.5995* C 21 s( 25.03%)p 2.99( 74.91%)d 0.00( 0.06%) 0.0000 -0.5003 -0.0051 -0.0001 -0.0384 0.0223 -0.6070 -0.0030 0.6154 -0.0039 -0.0038 0.0056 0.0193 0.0098 -0.0080 ( 64.06%) -0.8004* H 24 s(100.00%) -1.0000 -0.0002 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) C 1 - C 2 99.2 307.7 99.9 308.5 1.1 82.0 126.9 1.5 2. BD ( 1) C 1 - C 12 90.6 197.8 90.5 196.3 1.5 -- -- -- 3. BD ( 1) C 1 - H 28 135.9 78.4 134.3 78.9 1.7 -- -- -- 4. BD ( 1) C 1 - H 29 27.2 62.7 28.8 64.2 1.7 -- -- -- 5. BD ( 1) C 2 - C 3 89.4 17.8 90.9 17.1 1.7 -- -- -- 6. BD ( 1) C 2 - C 7 44.1 258.4 45.2 259.5 1.3 -- -- -- 8. BD ( 1) C 3 - H 4 99.2 307.7 99.2 309.6 1.9 -- -- -- 9. BD ( 1) C 3 - H 5 135.9 78.4 135.3 75.7 2.0 -- -- -- 10. BD ( 1) C 3 - H 6 27.2 62.7 28.4 59.6 1.9 -- -- -- 11. BD ( 1) C 7 - H 8 99.2 307.7 97.7 307.4 1.6 -- -- -- 12. BD ( 1) C 7 - H 9 27.2 62.7 25.9 60.7 1.6 -- -- -- 13. BD ( 1) C 7 - H 10 90.6 197.8 88.3 199.7 3.0 -- -- -- 14. BD ( 1) C 12 - C 13 81.7 138.3 81.4 136.6 1.7 98.1 320.5 2.3 15. BD ( 1) C 12 - C 17 99.0 257.5 98.8 258.6 1.1 81.2 76.4 1.1 16. BD ( 1) C 13 - C 14 90.6 197.8 90.1 194.5 3.4 88.9 20.9 3.2 17. BD ( 2) C 13 - C 14 90.6 197.8 170.0 103.9 90.1 10.0 284.4 90.0 19. BD ( 1) C 14 - C 15 99.0 257.5 98.8 255.0 2.5 80.8 79.8 2.3 21. BD ( 1) C 15 - C 16 98.3 318.3 98.3 315.8 2.4 81.5 141.3 3.0 22. BD ( 1) C 15 - C 20 90.6 197.8 -- -- -- 89.5 16.5 1.3 23. BD ( 1) C 16 - C 17 89.4 17.8 89.9 14.9 3.0 90.9 200.6 2.8 24. BD ( 2) C 16 - C 17 89.4 17.8 169.4 104.2 90.0 11.0 286.3 90.3 26. BD ( 1) C 17 - H 18 98.3 318.3 101.4 317.1 3.2 -- -- -- 27. BD ( 1) C 20 - C 21 81.7 138.3 81.9 140.4 2.1 -- -- -- 29. BD ( 1) C 21 - H 22 92.4 208.2 92.2 207.1 1.1 -- -- -- 30. BD ( 1) C 21 - H 23 26.1 76.0 26.1 78.3 1.0 -- -- -- 31. BD ( 1) C 21 - H 24 135.2 87.1 135.1 88.5 1.0 -- -- -- 44. LP*( 1) C 12 -- -- 170.2 104.3 -- -- -- -- 45. LP ( 1) C 15 -- -- 170.1 103.9 -- -- -- -- 46. LP*( 1) C 20 -- -- 170.0 103.5 -- -- -- -- 200. BD*( 2) C 13 - C 14 90.6 197.8 170.0 103.9 90.1 10.0 284.4 90.0 207. BD*( 2) C 16 - C 17 89.4 17.8 169.4 104.2 90.0 11.0 286.3 90.3 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 - C 2 / 68. RY*( 2) C 3 0.62 1.51 0.027 1. BD ( 1) C 1 - C 2 / 80. RY*( 1) C 7 0.73 1.57 0.030 1. BD ( 1) C 1 - C 2 / 95. RY*( 2) C 12 0.92 1.61 0.034 1. BD ( 1) C 1 - C 2 /185. BD*( 1) C 1 - C 12 0.75 0.95 0.024 1. BD ( 1) C 1 - C 2 /186. BD*( 1) C 1 - H 28 0.76 1.04 0.025 1. BD ( 1) C 1 - C 2 /187. BD*( 1) C 1 - H 29 0.71 1.04 0.024 1. BD ( 1) C 1 - C 2 /188. BD*( 1) C 2 - C 3 0.64 0.98 0.022 1. BD ( 1) C 1 - C 2 /191. BD*( 1) C 3 - H 4 1.35 1.08 0.034 1. BD ( 1) C 1 - C 2 /194. BD*( 1) C 7 - H 8 1.54 1.07 0.036 1. BD ( 1) C 1 - C 2 /197. BD*( 1) C 12 - C 13 2.90 1.08 0.050 2. BD ( 1) C 1 - C 12 /104. RY*( 1) C 13 1.36 1.85 0.045 2. BD ( 1) C 1 - C 12 /144. RY*( 1) C 17 1.01 1.83 0.039 2. BD ( 1) C 1 - C 12 /184. BD*( 1) C 1 - C 2 0.59 1.01 0.022 2. BD ( 1) C 1 - C 12 /188. BD*( 1) C 2 - C 3 1.58 1.03 0.036 2. BD ( 1) C 1 - C 12 /197. BD*( 1) C 12 - C 13 1.25 1.13 0.034 2. BD ( 1) C 1 - C 12 /198. BD*( 1) C 12 - C 17 1.40 1.12 0.035 2. BD ( 1) C 1 - C 12 /199. BD*( 1) C 13 - C 14 2.43 1.12 0.047 2. BD ( 1) C 1 - C 12 /206. BD*( 1) C 16 - C 17 2.46 1.13 0.047 3. BD ( 1) C 1 - H 28 / 44. LP*( 1) C 12 5.17 0.37 0.049 3. BD ( 1) C 1 - H 28 / 58. RY*( 2) C 2 0.59 1.49 0.027 3. BD ( 1) C 1 - H 28 / 96. RY*( 3) C 12 0.67 1.50 0.029 3. BD ( 1) C 1 - H 28 /184. BD*( 1) C 1 - C 2 0.58 0.89 0.020 3. BD ( 1) C 1 - H 28 /189. BD*( 1) C 2 - C 7 2.75 0.89 0.044 3. BD ( 1) C 1 - H 28 /198. BD*( 1) C 12 - C 17 1.70 1.00 0.037 4. BD ( 1) C 1 - H 29 / 44. LP*( 1) C 12 5.12 0.37 0.049 4. BD ( 1) C 1 - H 29 / 96. RY*( 3) C 12 0.66 1.50 0.028 4. BD ( 1) C 1 - H 29 /184. BD*( 1) C 1 - C 2 0.54 0.89 0.020 4. BD ( 1) C 1 - H 29 /190. BD*( 1) C 2 - H 11 2.50 0.99 0.045 4. BD ( 1) C 1 - H 29 /198. BD*( 1) C 12 - C 17 1.62 1.00 0.036 5. BD ( 1) C 2 - C 3 / 49. RY*( 3) C 1 1.08 1.58 0.037 5. BD ( 1) C 2 - C 3 / 81. RY*( 2) C 7 0.97 1.56 0.035 5. BD ( 1) C 2 - C 3 /184. BD*( 1) C 1 - C 2 0.82 0.94 0.025 5. BD ( 1) C 2 - C 3 /185. BD*( 1) C 1 - C 12 2.37 0.93 0.042 5. BD ( 1) C 2 - C 3 /189. BD*( 1) C 2 - C 7 0.93 0.95 0.026 5. BD ( 1) C 2 - C 3 /190. BD*( 1) C 2 - H 11 0.85 1.04 0.027 5. BD ( 1) C 2 - C 3 /196. BD*( 1) C 7 - H 10 1.82 1.05 0.039 6. BD ( 1) C 2 - C 7 / 48. RY*( 2) C 1 1.06 1.56 0.036 6. BD ( 1) C 2 - C 7 / 67. RY*( 1) C 3 0.97 1.50 0.034 6. BD ( 1) C 2 - C 7 /184. BD*( 1) C 1 - C 2 0.52 0.95 0.020 6. BD ( 1) C 2 - C 7 /186. BD*( 1) C 1 - H 28 1.84 1.03 0.039 6. BD ( 1) C 2 - C 7 /188. BD*( 1) C 2 - C 3 0.88 0.97 0.026 6. BD ( 1) C 2 - C 7 /192. BD*( 1) C 3 - H 5 1.48 1.06 0.035 6. BD ( 1) C 2 - C 7 /194. BD*( 1) C 7 - H 8 0.57 1.05 0.022 6. BD ( 1) C 2 - C 7 /195. BD*( 1) C 7 - H 9 0.52 1.05 0.021 6. BD ( 1) C 2 - C 7 /196. BD*( 1) C 7 - H 10 0.62 1.05 0.023 7. BD ( 1) C 2 - H 11 / 68. RY*( 2) C 3 0.63 1.42 0.027 7. BD ( 1) C 2 - H 11 /187. BD*( 1) C 1 - H 29 2.56 0.94 0.044 7. BD ( 1) C 2 - H 11 /193. BD*( 1) C 3 - H 6 2.15 0.97 0.041 7. BD ( 1) C 2 - H 11 /195. BD*( 1) C 7 - H 9 2.32 0.97 0.042 8. BD ( 1) C 3 - H 4 /184. BD*( 1) C 1 - C 2 3.13 0.84 0.046 9. BD ( 1) C 3 - H 5 /189. BD*( 1) C 2 - C 7 3.07 0.85 0.046 10. BD ( 1) C 3 - H 6 / 58. RY*( 2) C 2 0.61 1.45 0.027 10. BD ( 1) C 3 - H 6 /190. BD*( 1) C 2 - H 11 2.76 0.95 0.046 11. BD ( 1) C 7 - H 8 /184. BD*( 1) C 1 - C 2 3.16 0.85 0.046 12. BD ( 1) C 7 - H 9 / 59. RY*( 3) C 2 0.50 1.30 0.023 12. BD ( 1) C 7 - H 9 /190. BD*( 1) C 2 - H 11 2.80 0.96 0.046 13. BD ( 1) C 7 - H 10 /154. RY*( 1) H 18 0.56 1.22 0.024 13. BD ( 1) C 7 - H 10 /188. BD*( 1) C 2 - C 3 2.17 0.90 0.040 13. BD ( 1) C 7 - H 10 /207. BD*( 2) C 16 - C 17 2.87 0.48 0.035 13. BD ( 1) C 7 - H 10 /209. BD*( 1) C 17 - H 18 2.84 0.93 0.046 14. BD ( 1) C 12 - C 13 /114. RY*( 1) C 14 0.79 1.95 0.035 14. BD ( 1) C 12 - C 13 /115. RY*( 2) C 14 1.36 1.51 0.041 14. BD ( 1) C 12 - C 13 /145. RY*( 2) C 17 1.04 1.68 0.037 14. BD ( 1) C 12 - C 13 /184. BD*( 1) C 1 - C 2 0.76 1.11 0.026 14. BD ( 1) C 12 - C 13 /185. BD*( 1) C 1 - C 12 1.16 1.10 0.032 14. BD ( 1) C 12 - C 13 /198. BD*( 1) C 12 - C 17 2.32 1.22 0.048 14. BD ( 1) C 12 - C 13 /199. BD*( 1) C 13 - C 14 1.69 1.22 0.041 14. BD ( 1) C 12 - C 13 /201. BD*( 1) C 13 - H 27 0.91 1.17 0.029 14. BD ( 1) C 12 - C 13 /203. BD*( 1) C 14 - H 26 1.89 1.16 0.042 14. BD ( 1) C 12 - C 13 /209. BD*( 1) C 17 - H 18 1.95 1.17 0.043 15. BD ( 1) C 12 - C 17 /104. RY*( 1) C 13 0.53 1.95 0.029 15. BD ( 1) C 12 - C 17 /105. RY*( 2) C 13 0.79 1.46 0.030 15. BD ( 1) C 12 - C 17 /134. RY*( 1) C 16 0.67 1.95 0.032 15. BD ( 1) C 12 - C 17 /135. RY*( 2) C 16 1.30 1.45 0.039 15. BD ( 1) C 12 - C 17 /185. BD*( 1) C 1 - C 12 1.28 1.10 0.033 15. BD ( 1) C 12 - C 17 /197. BD*( 1) C 12 - C 13 2.23 1.23 0.047 15. BD ( 1) C 12 - C 17 /201. BD*( 1) C 13 - H 27 1.76 1.17 0.041 15. BD ( 1) C 12 - C 17 /206. BD*( 1) C 16 - C 17 2.11 1.23 0.045 15. BD ( 1) C 12 - C 17 /208. BD*( 1) C 16 - H 19 1.74 1.16 0.040 15. BD ( 1) C 12 - C 17 /209. BD*( 1) C 17 - H 18 1.29 1.17 0.035 16. BD ( 1) C 13 - C 14 / 94. RY*( 1) C 12 0.98 2.00 0.040 16. BD ( 1) C 13 - C 14 / 95. RY*( 2) C 12 1.32 1.75 0.043 16. BD ( 1) C 13 - C 14 /124. RY*( 1) C 15 1.83 1.81 0.052 16. BD ( 1) C 13 - C 14 /185. BD*( 1) C 1 - C 12 2.74 1.09 0.049 16. BD ( 1) C 13 - C 14 /197. BD*( 1) C 12 - C 13 1.86 1.22 0.043 16. BD ( 1) C 13 - C 14 /201. BD*( 1) C 13 - H 27 0.89 1.17 0.029 16. BD ( 1) C 13 - C 14 /202. BD*( 1) C 14 - C 15 2.05 1.20 0.044 16. BD ( 1) C 13 - C 14 /203. BD*( 1) C 14 - H 26 0.98 1.15 0.030 16. BD ( 1) C 13 - C 14 /205. BD*( 1) C 15 - C 20 3.53 1.04 0.054 17. BD ( 2) C 13 - C 14 / 44. LP*( 1) C 12 54.87 0.15 0.092 17. BD ( 2) C 13 - C 14 / 45. LP ( 1) C 15 48.62 0.12 0.083 17. BD ( 2) C 13 - C 14 /106. RY*( 3) C 13 0.51 1.58 0.028 17. BD ( 2) C 13 - C 14 /127. RY*( 4) C 15 0.55 1.57 0.029 18. BD ( 1) C 13 - H 27 / 94. RY*( 1) C 12 1.37 1.83 0.045 18. BD ( 1) C 13 - H 27 /114. RY*( 1) C 14 0.95 1.78 0.037 18. BD ( 1) C 13 - H 27 /197. BD*( 1) C 12 - C 13 0.91 1.06 0.028 18. BD ( 1) C 13 - H 27 /198. BD*( 1) C 12 - C 17 3.90 1.05 0.057 18. BD ( 1) C 13 - H 27 /199. BD*( 1) C 13 - C 14 0.66 1.05 0.024 18. BD ( 1) C 13 - H 27 /202. BD*( 1) C 14 - C 15 3.37 1.04 0.053 19. BD ( 1) C 14 - C 15 /104. RY*( 1) C 13 0.86 1.96 0.037 19. BD ( 1) C 14 - C 15 /105. RY*( 2) C 13 1.42 1.48 0.041 19. BD ( 1) C 14 - C 15 /135. RY*( 2) C 16 0.56 1.46 0.026 19. BD ( 1) C 14 - C 15 /156. RY*( 1) C 20 0.91 1.77 0.036 19. BD ( 1) C 14 - C 15 /199. BD*( 1) C 13 - C 14 1.73 1.24 0.041 19. BD ( 1) C 14 - C 15 /201. BD*( 1) C 13 - H 27 1.72 1.19 0.041 19. BD ( 1) C 14 - C 15 /203. BD*( 1) C 14 - H 26 0.88 1.17 0.029 19. BD ( 1) C 14 - C 15 /204. BD*( 1) C 15 - C 16 2.91 1.23 0.053 19. BD ( 1) C 14 - C 15 /205. BD*( 1) C 15 - C 20 1.18 1.06 0.032 19. BD ( 1) C 14 - C 15 /208. BD*( 1) C 16 - H 19 1.66 1.18 0.040 19. BD ( 1) C 14 - C 15 /211. BD*( 1) C 20 - H 25 0.71 1.16 0.026 20. BD ( 1) C 14 - H 26 /104. RY*( 1) C 13 1.14 1.79 0.041 20. BD ( 1) C 14 - H 26 /125. RY*( 2) C 15 1.34 1.79 0.044 20. BD ( 1) C 14 - H 26 /197. BD*( 1) C 12 - C 13 3.15 1.07 0.052 20. BD ( 1) C 14 - H 26 /199. BD*( 1) C 13 - C 14 0.65 1.07 0.024 20. BD ( 1) C 14 - H 26 /202. BD*( 1) C 14 - C 15 0.71 1.05 0.025 20. BD ( 1) C 14 - H 26 /204. BD*( 1) C 15 - C 16 4.06 1.06 0.058 21. BD ( 1) C 15 - C 16 /115. RY*( 2) C 14 0.65 1.52 0.028 21. BD ( 1) C 15 - C 16 /144. RY*( 1) C 17 1.58 1.95 0.050 21. BD ( 1) C 15 - C 16 /145. RY*( 2) C 17 0.74 1.69 0.032 21. BD ( 1) C 15 - C 16 /156. RY*( 1) C 20 1.22 1.77 0.042 21. BD ( 1) C 15 - C 16 /202. BD*( 1) C 14 - C 15 2.90 1.23 0.053 21. BD ( 1) C 15 - C 16 /203. BD*( 1) C 14 - H 26 1.72 1.17 0.040 21. BD ( 1) C 15 - C 16 /205. BD*( 1) C 15 - C 20 1.10 1.06 0.031 21. BD ( 1) C 15 - C 16 /206. BD*( 1) C 16 - C 17 1.67 1.24 0.041 21. BD ( 1) C 15 - C 16 /208. BD*( 1) C 16 - H 19 0.80 1.18 0.028 21. BD ( 1) C 15 - C 16 /209. BD*( 1) C 17 - H 18 1.83 1.18 0.042 21. BD ( 1) C 15 - C 16 /210. BD*( 1) C 20 - C 21 0.86 1.05 0.027 22. BD ( 1) C 15 - C 20 /114. RY*( 1) C 14 0.99 1.92 0.039 22. BD ( 1) C 15 - C 20 /134. RY*( 1) C 16 1.20 1.92 0.043 22. BD ( 1) C 15 - C 20 /166. RY*( 1) C 21 0.76 1.50 0.030 22. BD ( 1) C 15 - C 20 /199. BD*( 1) C 13 - C 14 1.76 1.19 0.041 22. BD ( 1) C 15 - C 20 /202. BD*( 1) C 14 - C 15 1.27 1.18 0.035 22. BD ( 1) C 15 - C 20 /204. BD*( 1) C 15 - C 16 1.21 1.18 0.034 22. BD ( 1) C 15 - C 20 /206. BD*( 1) C 16 - C 17 1.86 1.20 0.042 22. BD ( 1) C 15 - C 20 /212. BD*( 1) C 21 - H 22 0.81 1.13 0.027 23. BD ( 1) C 16 - C 17 / 94. RY*( 1) C 12 0.71 2.00 0.034 23. BD ( 1) C 16 - C 17 / 95. RY*( 2) C 12 1.32 1.75 0.043 23. BD ( 1) C 16 - C 17 /124. RY*( 1) C 15 0.99 1.82 0.038 23. BD ( 1) C 16 - C 17 /125. RY*( 2) C 15 1.27 1.94 0.044 23. BD ( 1) C 16 - C 17 /185. BD*( 1) C 1 - C 12 2.69 1.09 0.048 23. BD ( 1) C 16 - C 17 /198. BD*( 1) C 12 - C 17 2.24 1.22 0.047 23. BD ( 1) C 16 - C 17 /204. BD*( 1) C 15 - C 16 2.01 1.21 0.044 23. BD ( 1) C 16 - C 17 /205. BD*( 1) C 15 - C 20 3.48 1.04 0.054 23. BD ( 1) C 16 - C 17 /208. BD*( 1) C 16 - H 19 0.93 1.15 0.029 23. BD ( 1) C 16 - C 17 /209. BD*( 1) C 17 - H 18 1.26 1.16 0.034 24. BD ( 2) C 16 - C 17 / 44. LP*( 1) C 12 57.49 0.15 0.093 24. BD ( 2) C 16 - C 17 / 45. LP ( 1) C 15 48.89 0.11 0.082 24. BD ( 2) C 16 - C 17 /196. BD*( 1) C 7 - H 10 1.80 0.77 0.036 24. BD ( 2) C 16 - C 17 /207. BD*( 2) C 16 - C 17 0.69 0.27 0.013 25. BD ( 1) C 16 - H 19 /125. RY*( 2) C 15 1.26 1.79 0.043 25. BD ( 1) C 16 - H 19 /144. RY*( 1) C 17 1.16 1.77 0.041 25. BD ( 1) C 16 - H 19 /198. BD*( 1) C 12 - C 17 3.48 1.06 0.054 25. BD ( 1) C 16 - H 19 /202. BD*( 1) C 14 - C 15 4.15 1.05 0.059 25. BD ( 1) C 16 - H 19 /204. BD*( 1) C 15 - C 16 0.63 1.05 0.023 25. BD ( 1) C 16 - H 19 /206. BD*( 1) C 16 - C 17 0.78 1.07 0.026 26. BD ( 1) C 17 - H 18 / 92. RY*( 1) H 10 1.07 1.31 0.034 26. BD ( 1) C 17 - H 18 / 94. RY*( 1) C 12 1.53 1.83 0.048 26. BD ( 1) C 17 - H 18 /134. RY*( 1) C 16 1.27 1.78 0.043 26. BD ( 1) C 17 - H 18 /195. BD*( 1) C 7 - H 9 0.50 1.04 0.020 26. BD ( 1) C 17 - H 18 /196. BD*( 1) C 7 - H 10 5.14 1.05 0.066 26. BD ( 1) C 17 - H 18 /197. BD*( 1) C 12 - C 13 3.47 1.06 0.054 26. BD ( 1) C 17 - H 18 /198. BD*( 1) C 12 - C 17 1.37 1.05 0.034 26. BD ( 1) C 17 - H 18 /204. BD*( 1) C 15 - C 16 3.14 1.04 0.051 26. BD ( 1) C 17 - H 18 /206. BD*( 1) C 16 - C 17 0.97 1.06 0.029 27. BD ( 1) C 20 - C 21 /124. RY*( 1) C 15 1.82 1.77 0.051 27. BD ( 1) C 20 - C 21 /204. BD*( 1) C 15 - C 16 2.20 1.16 0.045 28. BD ( 1) C 20 - H 25 /124. RY*( 1) C 15 1.48 1.71 0.045 28. BD ( 1) C 20 - H 25 /166. RY*( 1) C 21 0.67 1.43 0.028 28. BD ( 1) C 20 - H 25 /202. BD*( 1) C 14 - C 15 2.80 1.10 0.050 28. BD ( 1) C 20 - H 25 /213. BD*( 1) C 21 - H 23 0.56 1.03 0.021 28. BD ( 1) C 20 - H 25 /214. BD*( 1) C 21 - H 24 0.56 1.03 0.021 29. BD ( 1) C 21 - H 22 /205. BD*( 1) C 15 - C 20 3.18 0.87 0.047 30. BD ( 1) C 21 - H 23 / 46. LP*( 1) C 20 6.24 0.36 0.049 30. BD ( 1) C 21 - H 23 /157. RY*( 2) C 20 0.67 1.41 0.028 30. BD ( 1) C 21 - H 23 /211. BD*( 1) C 20 - H 25 1.22 0.98 0.031 31. BD ( 1) C 21 - H 24 / 46. LP*( 1) C 20 6.20 0.36 0.049 31. BD ( 1) C 21 - H 24 /157. RY*( 2) C 20 0.67 1.41 0.028 31. BD ( 1) C 21 - H 24 /211. BD*( 1) C 20 - H 25 1.22 0.98 0.031 32. CR ( 1) C 1 / 59. RY*( 3) C 2 1.25 10.88 0.104 32. CR ( 1) C 1 / 94. RY*( 1) C 12 1.05 11.34 0.097 32. CR ( 1) C 1 /197. BD*( 1) C 12 - C 13 0.54 10.56 0.068 32. CR ( 1) C 1 /198. BD*( 1) C 12 - C 17 0.59 10.56 0.071 33. CR ( 1) C 2 / 47. RY*( 1) C 1 0.70 10.94 0.078 33. CR ( 1) C 2 / 69. RY*( 3) C 3 0.93 10.98 0.090 33. CR ( 1) C 2 / 82. RY*( 3) C 7 0.56 11.16 0.071 34. CR ( 1) C 3 / 58. RY*( 2) C 2 0.67 11.00 0.077 35. CR ( 1) C 7 / 58. RY*( 2) C 2 0.78 11.00 0.082 35. CR ( 1) C 7 / 59. RY*( 3) C 2 0.63 10.84 0.074 35. CR ( 1) C 7 / 92. RY*( 1) H 10 0.69 10.78 0.077 36. CR ( 1) C 12 /105. RY*( 2) C 13 1.40 10.85 0.110 36. CR ( 1) C 12 /144. RY*( 1) C 17 0.78 11.33 0.084 36. CR ( 1) C 12 /145. RY*( 2) C 17 1.05 11.07 0.096 36. CR ( 1) C 12 /199. BD*( 1) C 13 - C 14 0.58 10.62 0.070 36. CR ( 1) C 12 /201. BD*( 1) C 13 - H 27 0.52 10.57 0.066 36. CR ( 1) C 12 /206. BD*( 1) C 16 - C 17 0.64 10.62 0.074 36. CR ( 1) C 12 /209. BD*( 1) C 17 - H 18 0.61 10.56 0.072 37. CR ( 1) C 13 / 95. RY*( 2) C 12 1.60 11.13 0.119 37. CR ( 1) C 13 / 97. RY*( 4) C 12 0.59 11.16 0.072 37. CR ( 1) C 13 /115. RY*( 2) C 14 1.24 10.88 0.104 37. CR ( 1) C 13 /181. RY*( 1) H 27 0.52 10.65 0.066 37. CR ( 1) C 13 /185. BD*( 1) C 1 - C 12 0.70 10.47 0.077 37. CR ( 1) C 13 /198. BD*( 1) C 12 - C 17 0.84 10.60 0.085 37. CR ( 1) C 13 /202. BD*( 1) C 14 - C 15 0.70 10.59 0.077 37. CR ( 1) C 13 /203. BD*( 1) C 14 - H 26 0.57 10.53 0.069 38. CR ( 1) C 14 /105. RY*( 2) C 13 1.36 10.85 0.109 38. CR ( 1) C 14 /124. RY*( 1) C 15 1.38 11.21 0.111 38. CR ( 1) C 14 /125. RY*( 2) C 15 0.96 11.34 0.093 38. CR ( 1) C 14 /180. RY*( 1) H 26 0.54 10.72 0.068 38. CR ( 1) C 14 /197. BD*( 1) C 12 - C 13 0.63 10.62 0.073 38. CR ( 1) C 14 /201. BD*( 1) C 13 - H 27 0.53 10.56 0.067 38. CR ( 1) C 14 /204. BD*( 1) C 15 - C 16 0.84 10.60 0.085 38. CR ( 1) C 14 /205. BD*( 1) C 15 - C 20 0.82 10.44 0.083 39. CR ( 1) C 15 /115. RY*( 2) C 14 1.40 10.92 0.110 39. CR ( 1) C 15 /135. RY*( 2) C 16 1.41 10.86 0.111 39. CR ( 1) C 15 /158. RY*( 3) C 20 0.89 11.04 0.089 39. CR ( 1) C 15 /199. BD*( 1) C 13 - C 14 0.55 10.64 0.068 39. CR ( 1) C 15 /203. BD*( 1) C 14 - H 26 0.54 10.57 0.067 39. CR ( 1) C 15 /206. BD*( 1) C 16 - C 17 0.54 10.64 0.068 39. CR ( 1) C 15 /208. BD*( 1) C 16 - H 19 0.52 10.57 0.067 40. CR ( 1) C 16 /124. RY*( 1) C 15 1.93 11.21 0.132 40. CR ( 1) C 16 /145. RY*( 2) C 17 1.79 11.07 0.126 40. CR ( 1) C 16 /155. RY*( 1) H 19 0.51 10.65 0.066 40. CR ( 1) C 16 /198. BD*( 1) C 12 - C 17 0.72 10.61 0.079 40. CR ( 1) C 16 /202. BD*( 1) C 14 - C 15 0.85 10.60 0.085 40. CR ( 1) C 16 /205. BD*( 1) C 15 - C 20 0.80 10.44 0.082 40. CR ( 1) C 16 /209. BD*( 1) C 17 - H 18 0.60 10.56 0.071 41. CR ( 1) C 17 / 94. RY*( 1) C 12 0.65 11.37 0.077 41. CR ( 1) C 17 / 95. RY*( 2) C 12 1.81 11.12 0.127 41. CR ( 1) C 17 /135. RY*( 2) C 16 1.21 10.81 0.102 41. CR ( 1) C 17 /154. RY*( 1) H 18 0.74 10.82 0.080 41. CR ( 1) C 17 /185. BD*( 1) C 1 - C 12 0.71 10.47 0.077 41. CR ( 1) C 17 /197. BD*( 1) C 12 - C 13 0.80 10.59 0.083 41. CR ( 1) C 17 /204. BD*( 1) C 15 - C 16 0.69 10.58 0.076 41. CR ( 1) C 17 /208. BD*( 1) C 16 - H 19 0.55 10.53 0.068 42. CR ( 1) C 20 /125. RY*( 2) C 15 1.03 11.44 0.097 42. CR ( 1) C 20 /167. RY*( 2) C 21 1.29 10.84 0.105 42. CR ( 1) C 20 /179. RY*( 1) H 25 0.68 10.73 0.076 42. CR ( 1) C 20 /202. BD*( 1) C 14 - C 15 0.54 10.70 0.068 43. CR ( 1) C 21 /156. RY*( 1) C 20 0.66 11.15 0.077 43. CR ( 1) C 21 /176. RY*( 1) H 22 0.53 10.72 0.068 43. CR ( 1) C 21 /177. RY*( 1) H 23 0.59 10.74 0.071 43. CR ( 1) C 21 /178. RY*( 1) H 24 0.59 10.74 0.071 44. LP*( 1) C 12 /100. RY*( 7) C 12 0.85 1.71 0.054 44. LP*( 1) C 12 /106. RY*( 3) C 13 1.57 1.43 0.067 44. LP*( 1) C 12 /147. RY*( 4) C 17 0.58 1.10 0.036 44. LP*( 1) C 12 /148. RY*( 5) C 17 0.93 1.81 0.058 44. LP*( 1) C 12 /186. BD*( 1) C 1 - H 28 2.38 0.60 0.053 44. LP*( 1) C 12 /187. BD*( 1) C 1 - H 29 2.43 0.59 0.053 44. LP*( 1) C 12 /200. BD*( 2) C 13 - C 14 47.22 0.12 0.096 44. LP*( 1) C 12 /207. BD*( 2) C 16 - C 17 46.30 0.13 0.095 45. LP ( 1) C 15 / 44. LP*( 1) C 12 0.82 0.03 0.005 45. LP ( 1) C 15 /116. RY*( 3) C 14 1.83 1.50 0.065 45. LP ( 1) C 15 /132. RY*( 9) C 15 0.59 1.33 0.035 45. LP ( 1) C 15 /136. RY*( 3) C 16 1.72 1.58 0.065 45. LP ( 1) C 15 /161. RY*( 6) C 20 0.94 1.65 0.049 45. LP ( 1) C 15 /200. BD*( 2) C 13 - C 14 48.74 0.15 0.099 45. LP ( 1) C 15 /207. BD*( 2) C 16 - C 17 49.47 0.16 0.100 46. LP*( 1) C 20 / 45. LP ( 1) C 15 639.02 0.02 0.112 46. LP*( 1) C 20 /132. RY*( 9) C 15 0.65 1.35 0.050 46. LP*( 1) C 20 /213. BD*( 1) C 21 - H 23 1.71 0.61 0.054 46. LP*( 1) C 20 /214. BD*( 1) C 21 - H 24 1.72 0.61 0.054 200. BD*( 2) C 13 - C 14 /108. RY*( 5) C 13 0.85 1.24 0.092 200. BD*( 2) C 13 - C 14 /117. RY*( 4) C 14 0.85 1.21 0.091 207. BD*( 2) C 16 - C 17 /137. RY*( 4) C 16 0.91 1.16 0.088 207. BD*( 2) C 16 - C 17 /147. RY*( 4) C 17 0.54 0.98 0.062 207. BD*( 2) C 16 - C 17 /196. BD*( 1) C 7 - H 10 0.58 0.50 0.045 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C12H17) 1. BD ( 1) C 1 - C 2 1.97968 -0.70295 197(v),194(v),191(v),95(v) 186(g),185(g),80(v),187(g) 188(g),68(v) 2. BD ( 1) C 1 - C 12 1.97875 -0.74770 206(v),199(v),188(v),198(g) 104(v),197(g),144(v),184(g) 3. BD ( 1) C 1 - H 28 1.96126 -0.62777 44(v),189(v),198(v),96(v) 58(v),184(g) 4. BD ( 1) C 1 - H 29 1.96147 -0.62918 44(v),190(v),198(v),96(v) 184(g) 5. BD ( 1) C 2 - C 3 1.98114 -0.68194 185(v),196(v),49(v),81(v) 189(g),190(g),184(g) 6. BD ( 1) C 2 - C 7 1.98363 -0.68752 186(v),192(v),48(v),67(v) 188(g),196(g),194(g),195(g) 184(g) 7. BD ( 1) C 2 - H 11 1.97303 -0.60475 187(v),195(v),193(v),68(v) 8. BD ( 1) C 3 - H 4 1.98920 -0.58706 184(v) 9. BD ( 1) C 3 - H 5 1.98952 -0.58849 189(v) 10. BD ( 1) C 3 - H 6 1.98995 -0.59029 190(v),58(v) 11. BD ( 1) C 7 - H 8 1.98773 -0.59624 184(v) 12. BD ( 1) C 7 - H 9 1.98880 -0.59894 190(v),59(v) 13. BD ( 1) C 7 - H 10 1.97051 -0.61522 207(r),209(r),188(v),154(r) 14. BD ( 1) C 12 - C 13 1.98160 -0.84789 198(g),209(v),203(v),199(g) 115(v),185(g),145(v),201(g) 114(v),184(v) 15. BD ( 1) C 12 - C 17 1.97959 -0.84729 197(g),206(g),201(v),208(v) 135(v),209(g),185(g),105(v) 134(v),104(v) 16. BD ( 1) C 13 - C 14 1.98127 -0.84203 205(v),185(v),202(g),197(g) 124(v),95(v),94(v),203(g) 201(g) 17. BD ( 2) C 13 - C 14 1.66725 -0.40906 45(v),44(v),127(v),106(g) 18. BD ( 1) C 13 - H 27 1.98281 -0.67680 198(v),202(v),94(v),114(v) 197(g),199(g) 19. BD ( 1) C 14 - C 15 1.98066 -0.86463 204(g),199(g),201(v),208(v) 105(v),205(g),156(v),203(g) 104(v),211(v),135(v) 20. BD ( 1) C 14 - H 26 1.98238 -0.69281 204(v),197(v),125(v),104(v) 202(g),199(g) 21. BD ( 1) C 15 - C 16 1.98112 -0.86339 202(g),209(v),203(v),206(g) 144(v),156(v),205(g),210(v) 208(g),145(v),115(v) 22. BD ( 1) C 15 - C 20 1.98623 -0.81637 206(v),199(v),202(g),204(g) 134(v),114(v),212(v),166(v) 23. BD ( 1) C 16 - C 17 1.98067 -0.84221 205(v),185(v),198(g),204(g) 95(v),125(v),209(g),124(v) 208(g),94(v) 24. BD ( 2) C 16 - C 17 1.64897 -0.40708 45(v),44(v),196(r),207(g) 25. BD ( 1) C 16 - H 19 1.98250 -0.68896 202(v),198(v),125(v),144(v) 206(g),204(g) 26. BD ( 1) C 17 - H 18 1.97270 -0.67782 196(r),197(v),204(v),94(v) 198(g),134(v),92(r),206(g) 195(r) 27. BD ( 1) C 20 - C 21 1.99387 -0.80143 204(v),124(v) 28. BD ( 1) C 20 - H 25 1.99037 -0.74015 202(v),124(v),166(v),214(v) 213(v) 29. BD ( 1) C 21 - H 22 1.98936 -0.66956 205(v) 30. BD ( 1) C 21 - H 23 1.95771 -0.67721 46(v),211(v),157(v) 31. BD ( 1) C 21 - H 24 1.95777 -0.67716 46(v),211(v),157(v) 32. CR ( 1) C 1 1.99922 -10.18299 59(v),94(v),198(v),197(v) 33. CR ( 1) C 2 1.99928 -10.16600 69(v),47(v),82(v) 34. CR ( 1) C 3 1.99943 -10.13889 58(v) 35. CR ( 1) C 7 1.99938 -10.14071 58(v),92(v),59(v) 36. CR ( 1) C 12 1.99907 -10.24162 105(v),145(v),144(v),206(v) 209(v),199(v),201(v) 37. CR ( 1) C 13 1.99908 -10.22393 95(v),115(v),198(v),185(v) 202(v),97(v),203(v),181(v) 38. CR ( 1) C 14 1.99908 -10.23894 124(v),105(v),125(v),204(v) 205(v),197(v),180(v),201(v) 39. CR ( 1) C 15 1.99902 -10.26015 135(v),115(v),158(v),199(v) 206(v),203(v),208(v) 40. CR ( 1) C 16 1.99906 -10.23709 124(v),145(v),202(v),205(v) 198(v),209(v),155(v) 41. CR ( 1) C 17 1.99908 -10.21497 95(v),135(v),197(v),154(v) 185(v),204(v),94(v),208(v) 42. CR ( 1) C 20 1.99936 -10.33884 167(v),125(v),179(v),202(v) 43. CR ( 1) C 21 1.99941 -10.23727 156(v),178(v),177(v),176(v) 44. LP*( 1) C 12 0.79837 -0.26053 200(v),207(v),187(v),186(v) 106(v),148(v),100(g),147(v) 45. LP ( 1) C 15 1.03872 -0.29274 46(v),200(v),207(v),116(v) 136(v),161(v),132(g) 46. LP*( 1) C 20 0.55912 -0.31255 45(v),214(v),213(v),132(v) 47. RY*( 1) C 1 0.00310 0.77428 48. RY*( 2) C 1 0.00253 0.87132 49. RY*( 3) C 1 0.00194 0.89708 50. RY*( 4) C 1 0.00052 1.35819 51. RY*( 5) C 1 0.00022 1.75222 52. RY*( 6) C 1 0.00008 1.94714 53. RY*( 7) C 1 0.00002 2.12328 54. RY*( 8) C 1 0.00001 1.80868 55. RY*( 9) C 1 0.00001 3.92446 56. RY*( 10) C 1 0.00002 1.94785 57. RY*( 1) C 2 0.00297 1.06574 58. RY*( 2) C 2 0.00217 0.85976 59. RY*( 3) C 2 0.00143 0.69714 60. RY*( 4) C 2 0.00045 1.95731 61. RY*( 5) C 2 0.00037 1.83662 62. RY*( 6) C 2 0.00025 1.48505 63. RY*( 7) C 2 0.00017 2.06137 64. RY*( 8) C 2 0.00012 1.99295 65. RY*( 9) C 2 0.00006 2.00963 66. RY*( 10) C 2 0.00001 3.91633 67. RY*( 1) C 3 0.00255 0.80850 68. RY*( 2) C 3 0.00221 0.81027 69. RY*( 3) C 3 0.00047 0.81326 70. RY*( 4) C 3 0.00013 1.20619 71. RY*( 5) C 3 0.00001 1.94509 72. RY*( 6) C 3 0.00001 1.95188 73. RY*( 7) C 3 0.00001 1.67277 74. RY*( 8) C 3 0.00000 1.94552 75. RY*( 9) C 3 0.00000 3.79068 76. RY*( 10) C 3 0.00001 1.98111 77. RY*( 1) H 4 0.00074 0.56749 78. RY*( 1) H 5 0.00080 0.56844 79. RY*( 1) H 6 0.00098 0.57796 80. RY*( 1) C 7 0.00202 0.86962 81. RY*( 2) C 7 0.00193 0.88120 82. RY*( 3) C 7 0.00048 0.99001 83. RY*( 4) C 7 0.00020 0.99409 84. RY*( 5) C 7 0.00006 1.73643 85. RY*( 6) C 7 0.00002 1.96510 86. RY*( 7) C 7 0.00001 1.99376 87. RY*( 8) C 7 0.00001 1.90723 88. RY*( 9) C 7 0.00001 1.76079 89. RY*( 10) C 7 0.00000 3.85565 90. RY*( 1) H 8 0.00078 0.55665 91. RY*( 1) H 9 0.00102 0.56440 92. RY*( 1) H 10 0.00082 0.63454 93. RY*( 1) H 11 0.00196 0.56596 94. RY*( 1) C 12 0.00495 1.15701 95. RY*( 2) C 12 0.00338 0.90860 96. RY*( 3) C 12 0.00146 0.87548 97. RY*( 4) C 12 0.00055 0.93348 98. RY*( 5) C 12 0.00056 1.74034 99. RY*( 6) C 12 0.00029 2.15706 100. RY*( 7) C 12 0.00007 1.44846 101. RY*( 8) C 12 0.00007 2.21686 102. RY*( 9) C 12 0.00004 3.36878 103. RY*( 10) C 12 0.00001 2.72805 104. RY*( 1) C 13 0.00522 1.10036 105. RY*( 2) C 13 0.00274 0.61210 106. RY*( 3) C 13 0.00038 1.16944 107. RY*( 4) C 13 0.00032 1.01433 108. RY*( 5) C 13 0.00028 1.10390 109. RY*( 6) C 13 0.00008 2.14515 110. RY*( 7) C 13 0.00004 3.33208 111. RY*( 8) C 13 0.00001 1.62155 112. RY*( 9) C 13 0.00002 2.10166 113. RY*( 10) C 13 0.00001 2.68073 114. RY*( 1) C 14 0.00435 1.10017 115. RY*( 2) C 14 0.00254 0.65742 116. RY*( 3) C 14 0.00081 1.20653 117. RY*( 4) C 14 0.00026 1.07312 118. RY*( 5) C 14 0.00023 0.94080 119. RY*( 6) C 14 0.00008 2.20342 120. RY*( 7) C 14 0.00004 3.47738 121. RY*( 8) C 14 0.00003 2.02896 122. RY*( 9) C 14 0.00001 1.58102 123. RY*( 10) C 14 0.00001 2.56172 124. RY*( 1) C 15 0.00577 0.97295 125. RY*( 2) C 15 0.00480 1.10007 126. RY*( 3) C 15 0.00068 1.72913 127. RY*( 4) C 15 0.00039 1.16252 128. RY*( 5) C 15 0.00029 0.82426 129. RY*( 6) C 15 0.00014 2.18731 130. RY*( 7) C 15 0.00008 2.03510 131. RY*( 8) C 15 0.00006 3.52449 132. RY*( 9) C 15 0.00002 1.04169 133. RY*( 10) C 15 0.00001 2.64221 134. RY*( 1) C 16 0.00507 1.10691 135. RY*( 2) C 16 0.00248 0.59799 136. RY*( 3) C 16 0.00075 1.28640 137. RY*( 4) C 16 0.00033 1.02705 138. RY*( 5) C 16 0.00025 0.97019 139. RY*( 6) C 16 0.00008 2.16521 140. RY*( 7) C 16 0.00004 3.32424 141. RY*( 8) C 16 0.00002 2.10591 142. RY*( 9) C 16 0.00001 1.59343 143. RY*( 10) C 16 0.00001 2.65009 144. RY*( 1) C 17 0.00485 1.08394 145. RY*( 2) C 17 0.00270 0.83064 146. RY*( 3) C 17 0.00046 1.28525 147. RY*( 4) C 17 0.00038 0.84060 148. RY*( 5) C 17 0.00031 1.55062 149. RY*( 6) C 17 0.00014 1.48428 150. RY*( 7) C 17 0.00008 2.09052 151. RY*( 8) C 17 0.00004 2.07175 152. RY*( 9) C 17 0.00004 3.48958 153. RY*( 10) C 17 0.00001 2.63160 154. RY*( 1) H 18 0.00116 0.60806 155. RY*( 1) H 19 0.00078 0.41697 156. RY*( 1) C 20 0.00357 0.90884 157. RY*( 2) C 20 0.00142 0.73064 158. RY*( 3) C 20 0.00095 0.77732 159. RY*( 4) C 20 0.00043 0.95591 160. RY*( 5) C 20 0.00011 1.58682 161. RY*( 6) C 20 0.00009 1.35829 162. RY*( 7) C 20 0.00002 2.24369 163. RY*( 8) C 20 0.00001 1.58057 164. RY*( 9) C 20 0.00000 3.49427 165. RY*( 10) C 20 0.00001 1.98228 166. RY*( 1) C 21 0.00244 0.68805 167. RY*( 2) C 21 0.00042 0.49661 168. RY*( 3) C 21 0.00034 1.19201 169. RY*( 4) C 21 0.00004 1.62891 170. RY*( 5) C 21 0.00000 3.71341 171. RY*( 6) C 21 0.00001 1.99291 172. RY*( 7) C 21 0.00000 1.26640 173. RY*( 8) C 21 0.00000 1.61192 174. RY*( 9) C 21 0.00000 1.38128 175. RY*( 10) C 21 0.00001 1.92082 176. RY*( 1) H 22 0.00052 0.48552 177. RY*( 1) H 23 0.00047 0.50506 178. RY*( 1) H 24 0.00047 0.50508 179. RY*( 1) H 25 0.00068 0.39147 180. RY*( 1) H 26 0.00084 0.48045 181. RY*( 1) H 27 0.00071 0.42577 182. RY*( 1) H 28 0.00114 0.53610 183. RY*( 1) H 29 0.00144 0.54610 184. BD*( 1) C 1 - C 2 0.01970 0.25749 185. BD*( 1) C 1 - C 12 0.01967 0.25011 186. BD*( 1) C 1 - H 28 0.01088 0.33889 187. BD*( 1) C 1 - H 29 0.01243 0.33258 188. BD*( 1) C 2 - C 3 0.01202 0.28142 189. BD*( 1) C 2 - C 7 0.01547 0.26307 190. BD*( 1) C 2 - H 11 0.01993 0.36206 191. BD*( 1) C 3 - H 4 0.00484 0.37616 192. BD*( 1) C 3 - H 5 0.00534 0.37208 193. BD*( 1) C 3 - H 6 0.00685 0.36598 194. BD*( 1) C 7 - H 8 0.00597 0.36607 195. BD*( 1) C 7 - H 9 0.00886 0.36029 196. BD*( 1) C 7 - H 10 0.01657 0.36720 197. BD*( 1) C 12 - C 13 0.01912 0.37851 198. BD*( 1) C 12 - C 17 0.02142 0.37572 199. BD*( 1) C 13 - C 14 0.01166 0.37489 200. BD*( 2) C 13 - C 14 0.19798 -0.13790 207(r),44(v),45(v),108(g) 117(g) 201. BD*( 1) C 13 - H 27 0.01015 0.32458 202. BD*( 1) C 14 - C 15 0.02017 0.36205 203. BD*( 1) C 14 - H 26 0.01030 0.30932 204. BD*( 1) C 15 - C 16 0.01921 0.36294 205. BD*( 1) C 15 - C 20 0.02328 0.19902 206. BD*( 1) C 16 - C 17 0.01368 0.38031 207. BD*( 2) C 16 - C 17 0.21680 -0.13506 200(r),44(v),45(v),137(g) 147(g),196(r) 208. BD*( 1) C 16 - H 19 0.00986 0.31186 209. BD*( 1) C 17 - H 18 0.01647 0.31797 210. BD*( 1) C 20 - C 21 0.00259 0.18491 211. BD*( 1) C 20 - H 25 0.00693 0.29897 212. BD*( 1) C 21 - H 22 0.00366 0.31296 213. BD*( 1) C 21 - H 23 0.00457 0.29367 214. BD*( 1) C 21 - H 24 0.00454 0.29369 ------------------------------- Total Lewis 85.76071 ( 97.4554%) Valence non-Lewis 2.12841 ( 2.4186%) Rydberg non-Lewis 0.11088 ( 0.1260%) ------------------------------- Total unit 1 88.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-COMPUTE-2-49\SP\RB3LYP\6-31G(d)\C12H17(1+)\AVANAARTSEN\11-Mar -2019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connecti vity\\C12H17(+1)\\1,1\C\C,1,1.54\C,2,1.54,1,109.47122063\H,3,1.09,2,10 9.47122063,1,-180.,0\H,3,1.09,2,109.47122063,1,-60.,0\H,3,1.09,2,109.4 7122063,1,60.,0\C,2,1.54,1,109.47122063,3,120.,0\H,7,1.09,2,109.471220 63,1,180.,0\H,7,1.09,2,109.47122063,1,-60.,0\H,7,1.09,2,109.47122063,1 ,60.,0\H,2,1.09,1,109.47122063,3,-120.,0\C,1,1.54,2,109.47122063,3,-18 0.,0\C,12,1.4245,1,120.,2,180.,0\C,13,1.4245,12,120.,1,179.9999983,0\C ,14,1.4245,13,120.,12,0.00000191,0\C,15,1.4245,14,120.,13,0.00000085,0 \C,12,1.4245,13,120.,14,-0.0000027,0\H,17,1.09,12,120.,13,179.9999988, 0\H,16,1.09,17,120.,12,-179.9999988,0\C,15,1.54,16,120.,17,180.,0\C,20 ,1.54,15,120.,16,179.9999991,0\H,21,1.09,20,109.47122063,15,179.999999 1,0\H,21,1.09,20,109.47122063,15,-60.,0\H,21,1.09,20,109.47122063,15,6 0.,0\H,20,1.09,21,120.,22,0.,0\H,14,1.09,13,120.,12,180.,0\H,13,1.09,1 2,120.,17,179.9999988,0\H,1,1.09,2,109.47122063,3,60.,0\H,1,1.09,2,109 .47122063,3,-60.,0\\Version=ES64L-G16RevB.01\State=1-A\HF=-467.2081452 \RMSD=8.542e-09\Dipole=-2.4463203,-0.1963772,-1.7372542\Quadrupole=15. 3356645,-17.4352284,2.0995639,0.8676861,14.3536487,0.570392\PG=C01 [X( C12H17)]\\@ "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 4 minutes 57.5 seconds. Elapsed time: 0 days 0 hours 4 minutes 57.9 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 11 22:04:12 2019.