Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/592182/Gau-7814.inp" -scrdir="/scratch/webmo-5066/592182/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 7815. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-Aug-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. -------------------------------------------------------------------- #N MP2/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity -------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=9,16=1,24=10,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/10=2/1; 9/16=-3/6; 6/7=3,40=2/1,7; 99/5=1,9=1/99; ---------------------------- 1. C5H11(+1) tertiary cation ---------------------------- 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 C 7 B7 2 A6 1 D5 0 H 8 B8 7 A7 2 D6 0 H 8 B9 7 A8 2 D7 0 H 8 B10 7 A9 2 D8 0 H 7 B11 8 A10 9 D9 0 H 7 B12 8 A11 9 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.45849 B2 1.45873 B3 1.08827 B4 1.10721 B5 1.09286 B6 1.45733 B7 1.52049 B8 1.08924 B9 1.09034 B10 1.09119 B11 1.09834 B12 1.11389 B13 1.0953 B14 1.10403 B15 1.08716 A1 119.65002 A2 114.20909 A3 103.56359 A4 111.90469 A5 120.94241 A6 119.29364 A7 109.37525 A8 111.96177 A9 111.00241 A10 113.8575 A11 111.23191 A12 110.40029 A13 106.02811 A14 113.93355 D1 166.55337 D2 -75.74091 D3 36.88686 D4 178.83725 D5 13.86505 D6 -176.69208 D7 -57.35716 D8 64.52417 D9 53.17281 D10 -61.07825 D11 132.7908 D12 -114.86379 D13 5.54273 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 1.458488 3 6 0 1.267727 0.000000 2.180122 4 1 0 1.177998 0.230809 3.239838 5 1 0 1.624545 -1.043174 2.078184 6 1 0 2.023244 0.608615 1.677015 7 6 0 -1.249675 0.025364 2.207815 8 6 0 -2.555890 -0.265960 1.486141 9 1 0 -3.386689 -0.146753 2.180407 10 1 0 -2.720898 0.415038 0.650765 11 1 0 -2.577049 -1.291705 1.114522 12 1 0 -1.113134 -0.554352 3.130661 13 1 0 -1.225023 1.070985 2.590999 14 1 0 -0.697397 -0.753363 -0.381797 15 1 0 -0.446159 0.962761 -0.304833 16 1 0 0.989037 -0.095978 -0.441036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458488 0.000000 3 C 2.521916 1.458728 0.000000 4 H 3.455069 2.148060 1.088266 0.000000 5 H 2.836583 2.027654 1.107214 1.780976 0.000000 6 H 2.697463 2.124072 1.092856 1.816478 1.745939 7 C 2.537080 1.457334 2.517682 2.645917 3.069156 8 C 2.968489 2.569839 3.895175 4.155016 4.293089 9 H 4.030555 3.465886 4.656729 4.701204 5.091805 10 H 2.828257 2.868442 4.291890 4.683870 4.800706 11 H 3.090606 2.903101 4.193603 4.575522 4.317847 12 H 3.368592 2.083875 2.622848 2.424394 2.973473 13 H 3.059570 1.982491 2.744017 2.627051 3.585064 14 H 1.095302 2.107265 3.315523 4.195467 3.395130 15 H 1.104033 2.057977 3.168488 3.967157 3.740369 16 H 1.087161 2.143735 2.637679 3.700180 2.765415 6 7 8 9 10 6 H 0.000000 7 C 3.366590 0.000000 8 C 4.665810 1.520487 0.000000 9 H 5.485559 2.144109 1.089239 0.000000 10 H 4.857731 2.177326 1.090339 1.760310 0.000000 11 H 5.009023 2.166075 1.091193 1.761403 1.774468 12 H 3.647252 1.098344 2.206618 2.497633 3.110387 13 H 3.405935 1.113895 2.186170 2.514810 2.536222 14 H 3.673633 2.759984 2.679693 3.763662 2.554584 15 H 3.186078 2.799598 3.027922 4.006763 2.527371 16 H 2.460117 3.470298 4.038492 5.101129 3.900870 11 12 13 14 15 11 H 0.000000 12 H 2.598375 0.000000 13 H 3.096815 1.716238 0.000000 14 H 2.462088 3.542570 3.527627 0.000000 15 H 3.411434 3.814329 3.000698 1.736123 0.000000 16 H 4.070196 4.169682 3.931552 1.811001 1.788649 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 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 -0.514636 1.456804 -0.022765 2 6 0 -0.528361 -0.001614 -0.018720 3 6 0 -1.800627 -0.711097 0.057828 4 1 0 -1.734608 -1.772131 -0.174917 5 1 0 -2.094485 -0.603443 1.119892 6 1 0 -2.585871 -0.202142 -0.506700 7 6 0 0.710551 -0.762904 -0.115447 8 6 0 2.038375 -0.053104 0.096560 9 1 0 2.854152 -0.755540 -0.069368 10 1 0 2.170890 0.779147 -0.595276 11 1 0 2.123335 0.320567 1.118252 12 1 0 0.599671 -1.683117 0.473852 13 1 0 0.620826 -1.148151 -1.156742 14 1 0 0.229433 1.833586 0.687223 15 1 0 -0.123037 1.755226 -1.010937 16 1 0 -1.492120 1.907484 0.129982 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8538646 3.5412878 2.6068332 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 184.8915185391 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 2.11D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -195.536844249 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0005 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 201 NBasis= 201 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 196 NOA= 15 NOB= 15 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.71514479D+02 Fully direct method using O(OVN) memory. JobTyp=1 Pass 1: I= 1 to 15 NPSUse= 4 ParTrn=T ParDer=T DoDerP=F. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2958379499D-01 E2= -0.8548493813D-01 alpha-beta T2 = 0.1876953440D+00 E2= -0.5849264812D+00 beta-beta T2 = 0.2958379499D-01 E2= -0.8548493813D-01 ANorm= 0.1116630169D+01 E2 = -0.7558963575D+00 EUMP2 = -0.19629274060696D+03 ********************************************************************** 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.55919 -11.43885 -11.43506 -11.43383 -11.38912 Alpha occ. eigenvalues -- -1.35407 -1.21425 -1.17889 -1.07660 -0.93495 Alpha occ. eigenvalues -- -0.85318 -0.83459 -0.81793 -0.76995 -0.75104 Alpha occ. eigenvalues -- -0.74226 -0.73546 -0.69950 -0.68649 -0.67929 Alpha virt. eigenvalues -- -0.14508 -0.07552 -0.04698 -0.04475 -0.04350 Alpha virt. eigenvalues -- -0.02302 -0.02099 -0.01544 -0.00934 -0.00654 Alpha virt. eigenvalues -- 0.01639 0.02471 0.03525 0.03885 0.04138 Alpha virt. eigenvalues -- 0.05043 0.06012 0.08134 0.08748 0.10255 Alpha virt. eigenvalues -- 0.11639 0.12329 0.13010 0.14735 0.14970 Alpha virt. eigenvalues -- 0.16378 0.17887 0.19228 0.19655 0.20525 Alpha virt. eigenvalues -- 0.21328 0.23497 0.23865 0.25394 0.28067 Alpha virt. eigenvalues -- 0.30101 0.34893 0.36055 0.38099 0.39706 Alpha virt. eigenvalues -- 0.41699 0.43815 0.45720 0.47004 0.47767 Alpha virt. eigenvalues -- 0.51503 0.52809 0.54189 0.56699 0.57914 Alpha virt. eigenvalues -- 0.59222 0.60071 0.61761 0.62877 0.64749 Alpha virt. eigenvalues -- 0.65392 0.66588 0.67132 0.67495 0.69283 Alpha virt. eigenvalues -- 0.70560 0.73122 0.74295 0.75480 0.77107 Alpha virt. eigenvalues -- 0.81409 0.85493 0.87043 0.90414 0.92816 Alpha virt. eigenvalues -- 0.94553 0.97771 0.99966 1.02581 1.06010 Alpha virt. eigenvalues -- 1.08367 1.12369 1.13451 1.17173 1.20612 Alpha virt. eigenvalues -- 1.21505 1.25633 1.28126 1.33674 1.34449 Alpha virt. eigenvalues -- 1.35505 1.36933 1.38661 1.42416 1.50160 Alpha virt. eigenvalues -- 1.56527 1.56623 1.57964 1.62997 1.69281 Alpha virt. eigenvalues -- 1.77460 1.80036 1.83804 1.84495 1.89498 Alpha virt. eigenvalues -- 1.90708 1.96957 1.99678 2.01843 2.02963 Alpha virt. eigenvalues -- 2.12066 2.19994 2.26011 2.28087 2.29029 Alpha virt. eigenvalues -- 2.31305 2.33220 2.36301 2.39304 2.42340 Alpha virt. eigenvalues -- 2.44719 2.46093 2.48095 2.49141 2.49325 Alpha virt. eigenvalues -- 2.52323 2.53714 2.56316 2.57253 2.62187 Alpha virt. eigenvalues -- 2.75943 2.79043 2.80114 2.80811 2.85589 Alpha virt. eigenvalues -- 2.87757 2.91637 2.92706 2.97420 3.03016 Alpha virt. eigenvalues -- 3.04086 3.06965 3.19726 3.26523 3.30710 Alpha virt. eigenvalues -- 3.32094 3.37401 3.41736 3.46317 3.48371 Alpha virt. eigenvalues -- 3.50202 3.51161 3.56236 3.58622 3.61107 Alpha virt. eigenvalues -- 3.62155 3.64448 3.67883 3.68444 3.71308 Alpha virt. eigenvalues -- 3.75271 3.77022 3.78186 3.80247 3.82291 Alpha virt. eigenvalues -- 3.85209 3.89745 3.97407 4.06552 4.08151 Alpha virt. eigenvalues -- 4.24459 4.38008 4.38564 4.39618 4.45280 Alpha virt. eigenvalues -- 4.47273 4.48139 4.53032 4.70779 4.92759 Alpha virt. eigenvalues -- 4.99440 24.64060 24.89299 24.95159 25.05273 Alpha virt. eigenvalues -- 25.10362 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -11.55919 -11.43885 -11.43506 -11.43383 -11.38912 1 1 C 1S 0.00193 -0.00108 -0.00458 0.56325 0.00004 2 2S 0.00151 -0.00089 -0.00378 0.46646 0.00004 3 2PX -0.00001 0.00003 0.00000 0.00008 0.00000 4 2PY -0.00016 0.00000 0.00001 -0.00053 0.00000 5 2PZ 0.00001 0.00000 0.00000 -0.00009 0.00000 6 3S 0.00034 -0.00009 -0.00015 0.00517 -0.00010 7 3PX 0.00001 -0.00015 0.00002 0.00001 -0.00002 8 3PY -0.00039 0.00007 0.00002 0.00015 0.00005 9 3PZ 0.00000 0.00001 0.00002 0.00004 -0.00002 10 4S 0.00050 0.00034 0.00068 -0.00355 0.00053 11 4PX 0.00015 -0.00045 0.00015 -0.00015 0.00022 12 4PY -0.00016 -0.00003 -0.00045 0.00108 -0.00028 13 4PZ -0.00005 -0.00001 0.00006 0.00009 -0.00007 14 5S -0.00410 -0.00288 0.00227 -0.00630 0.00041 15 5PX -0.00018 -0.00013 0.00007 0.00009 0.00019 16 5PY 0.00098 0.00064 -0.00039 0.00128 -0.00005 17 5PZ -0.00001 0.00000 0.00003 -0.00002 0.00000 18 6D 0 -0.00008 0.00001 0.00002 -0.00006 0.00001 19 6D+1 0.00000 0.00001 0.00000 0.00000 -0.00001 20 6D-1 0.00000 0.00000 0.00000 0.00001 0.00000 21 6D+2 -0.00014 0.00000 0.00000 -0.00003 0.00000 22 6D-2 0.00001 -0.00001 0.00000 -0.00001 0.00001 23 7D 0 0.00007 -0.00011 -0.00020 0.00019 -0.00002 24 7D+1 0.00000 -0.00006 0.00000 0.00003 0.00000 25 7D-1 0.00001 0.00002 0.00002 -0.00002 0.00002 26 7D+2 -0.00001 0.00009 0.00000 0.00028 -0.00001 27 7D-2 -0.00001 0.00014 -0.00019 0.00007 -0.00009 28 2 C 1S 0.56348 -0.00214 -0.00205 -0.00207 0.00003 29 2S 0.46668 -0.00186 -0.00179 -0.00181 0.00003 30 2PX -0.00009 0.00016 -0.00016 0.00000 0.00000 31 2PY 0.00005 -0.00010 -0.00010 0.00019 0.00001 32 2PZ -0.00005 -0.00001 0.00001 0.00000 0.00000 33 3S 0.00380 0.00044 0.00052 0.00051 0.00000 34 3PX 0.00013 0.00039 -0.00039 -0.00003 -0.00002 35 3PY -0.00007 -0.00021 -0.00024 0.00047 -0.00004 36 3PZ 0.00001 -0.00002 0.00002 0.00000 0.00000 37 4S -0.00196 0.00127 0.00016 0.00068 -0.00072 38 4PX -0.00006 0.00170 -0.00139 0.00004 -0.00010 39 4PY -0.00007 -0.00050 -0.00069 0.00162 -0.00024 40 4PZ 0.00000 -0.00010 0.00012 -0.00003 0.00002 41 5S 0.00782 -0.00084 0.00434 0.00368 -0.00200 42 5PX 0.00111 0.00186 -0.00086 -0.00195 -0.00138 43 5PY 0.00101 0.00205 -0.00260 0.00269 0.00005 44 5PZ -0.00008 -0.00006 -0.00009 0.00020 0.00004 45 6D 0 -0.00049 -0.00007 -0.00008 -0.00009 0.00001 46 6D+1 -0.00004 -0.00001 -0.00001 0.00001 -0.00001 47 6D-1 0.00000 0.00001 -0.00001 0.00001 -0.00001 48 6D+2 0.00000 0.00008 0.00010 -0.00018 0.00000 49 6D-2 -0.00001 -0.00016 0.00015 0.00000 0.00000 50 7D 0 -0.00004 0.00005 0.00014 0.00013 -0.00003 51 7D+1 0.00003 0.00001 0.00002 -0.00003 0.00003 52 7D-1 0.00003 0.00001 0.00001 -0.00003 0.00005 53 7D+2 -0.00002 -0.00010 -0.00014 0.00031 -0.00009 54 7D-2 -0.00009 0.00024 -0.00020 0.00012 -0.00011 55 3 C 1S 0.00194 -0.00151 0.56325 0.00457 -0.00002 56 2S 0.00152 -0.00124 0.46647 0.00379 -0.00002 57 2PX 0.00014 0.00000 0.00042 -0.00001 0.00000 58 2PY 0.00007 -0.00001 0.00030 0.00002 0.00000 59 2PZ -0.00001 0.00001 0.00010 0.00001 0.00000 60 3S 0.00035 -0.00014 0.00511 -0.00008 0.00000 61 3PX 0.00035 -0.00008 -0.00013 0.00000 0.00001 62 3PY 0.00020 0.00003 -0.00006 -0.00017 0.00003 63 3PZ -0.00003 -0.00003 -0.00002 -0.00005 0.00001 64 4S 0.00047 0.00081 -0.00331 0.00070 0.00016 65 4PX 0.00014 0.00028 -0.00088 0.00037 0.00014 66 4PY 0.00013 0.00035 -0.00047 -0.00019 0.00008 67 4PZ 0.00006 -0.00007 -0.00002 -0.00004 -0.00002 68 5S -0.00057 0.00415 -0.00466 -0.00180 -0.00126 69 5PX -0.00025 0.00078 -0.00084 -0.00024 -0.00022 70 5PY -0.00008 0.00037 -0.00027 -0.00047 -0.00019 71 5PZ 0.00004 -0.00006 0.00009 0.00004 0.00000 72 6D 0 -0.00008 0.00002 -0.00006 0.00001 0.00000 73 6D+1 -0.00002 0.00000 0.00002 0.00000 0.00000 74 6D-1 -0.00001 0.00000 0.00001 0.00000 0.00000 75 6D+2 0.00008 0.00000 0.00001 0.00000 0.00000 76 6D-2 0.00012 0.00000 0.00003 0.00000 0.00000 77 7D 0 0.00005 -0.00014 0.00018 -0.00014 -0.00002 78 7D+1 0.00000 0.00001 0.00002 -0.00002 0.00001 79 7D-1 -0.00001 0.00000 -0.00002 0.00003 0.00001 80 7D+2 0.00002 -0.00015 -0.00013 0.00004 0.00002 81 7D-2 0.00001 0.00008 -0.00025 -0.00013 0.00004 82 4 H 1S 0.00000 -0.00001 0.00037 0.00000 0.00001 83 2S 0.00001 -0.00017 0.00010 -0.00026 -0.00003 84 3S 0.00008 0.00015 0.00045 0.00005 0.00012 85 4PX -0.00001 0.00001 0.00001 -0.00003 0.00001 86 4PY 0.00002 -0.00002 0.00002 -0.00005 0.00000 87 4PZ 0.00000 -0.00002 0.00000 -0.00002 0.00000 88 5 H 1S 0.00000 0.00001 0.00032 0.00003 0.00000 89 2S -0.00005 0.00009 0.00015 0.00000 0.00000 90 3S -0.00006 -0.00004 0.00049 -0.00006 0.00006 91 4PX 0.00001 0.00000 0.00004 0.00001 0.00000 92 4PY 0.00001 -0.00001 0.00002 -0.00002 0.00000 93 4PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 94 6 H 1S 0.00000 0.00000 0.00035 0.00001 0.00000 95 2S -0.00004 -0.00001 0.00002 -0.00009 -0.00001 96 3S 0.00001 -0.00006 0.00053 0.00007 0.00001 97 4PX 0.00000 -0.00001 0.00000 0.00000 0.00000 98 4PY -0.00001 -0.00002 0.00001 -0.00001 0.00000 99 4PZ 0.00001 -0.00002 0.00000 -0.00003 0.00000 100 7 C 1S 0.00203 0.56330 0.00150 0.00109 -0.00360 101 2S 0.00160 0.46647 0.00125 0.00091 -0.00306 102 2PX -0.00014 -0.00051 0.00000 0.00002 0.00010 103 2PY 0.00010 0.00021 -0.00002 0.00001 0.00005 104 2PZ 0.00002 -0.00010 -0.00001 -0.00001 0.00002 105 3S 0.00034 0.00510 -0.00012 -0.00008 0.00029 106 3PX -0.00027 0.00014 0.00005 -0.00006 0.00045 107 3PY 0.00016 -0.00012 0.00006 -0.00008 0.00025 108 3PZ 0.00003 0.00003 0.00001 0.00004 0.00006 109 4S 0.00031 -0.00425 0.00093 0.00066 0.00165 110 4PX -0.00008 0.00054 -0.00028 -0.00043 0.00058 111 4PY 0.00012 -0.00106 0.00048 -0.00013 0.00044 112 4PZ -0.00002 -0.00001 -0.00007 0.00005 0.00004 113 5S -0.00465 0.00020 -0.00269 0.00354 0.00557 114 5PX 0.00008 -0.00004 0.00084 -0.00088 0.00015 115 5PY -0.00100 0.00005 -0.00016 0.00018 0.00093 116 5PZ -0.00006 0.00011 -0.00008 -0.00003 0.00020 117 6D 0 -0.00008 -0.00008 0.00002 0.00001 -0.00008 118 6D+1 -0.00002 0.00002 0.00000 0.00000 0.00003 119 6D-1 0.00001 -0.00001 0.00000 0.00000 0.00002 120 6D+2 0.00007 0.00003 0.00000 -0.00001 0.00008 121 6D-2 -0.00013 -0.00002 0.00000 0.00000 0.00011 122 7D 0 0.00010 0.00028 -0.00012 -0.00015 0.00003 123 7D+1 -0.00001 -0.00003 0.00000 -0.00005 0.00002 124 7D-1 -0.00002 -0.00009 -0.00001 -0.00003 0.00001 125 7D+2 -0.00013 -0.00019 -0.00015 0.00028 -0.00011 126 7D-2 0.00006 0.00015 -0.00003 0.00006 0.00003 127 8 C 1S -0.00002 0.00351 0.00003 -0.00003 0.56332 128 2S -0.00001 0.00284 0.00003 -0.00002 0.46650 129 2PX 0.00000 -0.00011 -0.00001 -0.00001 -0.00047 130 2PY 0.00001 -0.00006 0.00000 -0.00001 -0.00015 131 2PZ 0.00000 -0.00002 0.00000 0.00000 -0.00006 132 3S 0.00000 0.00031 -0.00002 -0.00009 0.00477 133 3PX 0.00003 -0.00030 0.00007 0.00010 0.00035 134 3PY -0.00009 -0.00018 -0.00001 0.00005 0.00011 135 3PZ -0.00001 -0.00004 0.00002 0.00002 0.00005 136 4S 0.00005 0.00108 -0.00005 0.00014 -0.00286 137 4PX 0.00008 -0.00032 -0.00001 -0.00018 0.00072 138 4PY -0.00019 -0.00010 -0.00010 0.00015 0.00021 139 4PZ 0.00001 -0.00008 0.00004 0.00002 0.00010 140 5S 0.00155 -0.00084 0.00018 0.00041 -0.00325 141 5PX -0.00034 0.00031 -0.00015 -0.00010 0.00061 142 5PY -0.00001 0.00000 0.00009 0.00004 0.00018 143 5PZ -0.00010 0.00001 0.00000 0.00004 0.00005 144 6D 0 0.00000 -0.00007 0.00000 0.00001 0.00000 145 6D+1 0.00000 0.00002 0.00000 -0.00001 0.00000 146 6D-1 0.00000 0.00002 0.00000 0.00000 -0.00001 147 6D+2 0.00000 0.00006 -0.00001 -0.00001 -0.00001 148 6D-2 0.00000 0.00009 0.00000 0.00000 -0.00003 149 7D 0 -0.00010 0.00000 -0.00001 0.00000 0.00014 150 7D+1 -0.00002 0.00000 -0.00004 -0.00001 -0.00009 151 7D-1 0.00007 0.00001 0.00003 -0.00006 0.00001 152 7D+2 -0.00003 0.00001 -0.00002 0.00005 -0.00019 153 7D-2 -0.00002 -0.00006 0.00001 -0.00007 -0.00022 154 9 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00036 155 2S -0.00016 -0.00013 -0.00005 -0.00001 -0.00002 156 3S 0.00000 0.00001 0.00002 0.00014 0.00050 157 4PX 0.00004 0.00001 0.00001 -0.00001 0.00000 158 4PY -0.00001 0.00000 -0.00001 -0.00002 -0.00002 159 4PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 160 10 H 1S 0.00000 0.00000 0.00001 0.00000 0.00036 161 2S 0.00011 -0.00007 0.00003 -0.00011 0.00013 162 3S -0.00005 -0.00001 0.00006 0.00008 0.00058 163 4PX 0.00000 0.00000 -0.00001 0.00002 -0.00004 164 4PY -0.00003 -0.00001 0.00000 0.00001 -0.00001 165 4PZ 0.00000 0.00001 0.00000 0.00000 0.00000 166 11 H 1S 0.00000 0.00000 0.00000 0.00001 0.00035 167 2S 0.00005 -0.00007 -0.00002 -0.00005 0.00008 168 3S -0.00004 -0.00002 0.00007 -0.00010 0.00064 169 4PX 0.00000 0.00000 0.00000 0.00003 -0.00003 170 4PY -0.00002 -0.00001 0.00000 0.00001 -0.00001 171 4PZ -0.00001 0.00000 0.00000 0.00001 -0.00001 172 12 H 1S -0.00001 0.00033 0.00000 0.00000 -0.00001 173 2S -0.00008 0.00002 -0.00012 -0.00001 -0.00009 174 3S 0.00012 0.00039 0.00015 -0.00010 -0.00012 175 4PX 0.00000 -0.00001 0.00001 0.00003 -0.00003 176 4PY -0.00001 0.00000 0.00000 0.00000 0.00000 177 4PZ 0.00000 0.00000 0.00004 0.00001 -0.00001 178 13 H 1S 0.00000 0.00030 0.00003 0.00001 0.00000 179 2S -0.00006 0.00023 -0.00009 0.00010 -0.00014 180 3S 0.00011 0.00043 -0.00005 -0.00013 -0.00011 181 4PX -0.00002 -0.00002 0.00002 0.00001 -0.00002 182 4PY 0.00001 0.00003 0.00001 0.00001 -0.00001 183 4PZ 0.00000 0.00002 -0.00001 0.00002 0.00000 184 14 H 1S 0.00000 0.00001 0.00000 0.00034 0.00001 185 2S -0.00007 0.00000 0.00003 0.00005 -0.00008 186 3S 0.00003 -0.00003 0.00003 0.00065 0.00012 187 4PX 0.00000 -0.00001 -0.00003 0.00001 0.00000 188 4PY 0.00000 -0.00001 0.00001 -0.00002 0.00001 189 4PZ -0.00001 0.00002 0.00001 0.00001 0.00000 190 15 H 1S 0.00000 0.00001 0.00001 0.00032 0.00001 191 2S -0.00009 -0.00004 0.00013 0.00015 -0.00010 192 3S 0.00000 0.00000 0.00003 0.00069 -0.00004 193 4PX 0.00000 -0.00002 -0.00002 0.00001 -0.00001 194 4PY 0.00000 0.00001 0.00000 -0.00005 0.00002 195 4PZ 0.00000 -0.00001 0.00002 0.00001 -0.00001 196 16 H 1S 0.00000 0.00000 -0.00001 0.00037 -0.00001 197 2S 0.00002 -0.00024 -0.00023 0.00010 -0.00003 198 3S 0.00011 -0.00001 0.00021 0.00040 0.00008 199 4PX 0.00002 -0.00003 -0.00004 0.00002 -0.00002 200 4PY 0.00000 0.00005 0.00000 -0.00001 0.00000 201 4PZ 0.00000 0.00000 0.00001 0.00000 0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -1.35407 -1.21425 -1.17889 -1.07660 -0.93495 1 1 C 1S 0.04511 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0.00627 51 7D+1 0.03196 52 7D-1 0.03384 53 7D+2 0.05607 54 7D-2 0.05481 55 3 C 1S 1.10309 56 2S 0.89116 57 2PX 0.19723 58 2PY 0.21142 59 2PZ 0.20153 60 3S 0.70459 61 3PX 0.50585 62 3PY 0.52685 63 3PZ 0.51875 64 4S 0.49850 65 4PX 0.21527 66 4PY 0.30497 67 4PZ 0.36508 68 5S 0.23590 69 5PX -0.01762 70 5PY 0.01922 71 5PZ 0.01181 72 6D 0 0.00424 73 6D+1 0.00131 74 6D-1 0.00136 75 6D+2 0.00419 76 6D-2 0.00460 77 7D 0 0.01158 78 7D+1 0.00337 79 7D-1 0.00511 80 7D+2 0.01493 81 7D-2 0.01482 82 4 H 1S 0.26423 83 2S 0.50628 84 3S 0.01212 85 4PX 0.00319 86 4PY 0.02029 87 4PZ 0.00511 88 5 H 1S 0.24943 89 2S 0.48987 90 3S -0.00233 91 4PX 0.00567 92 4PY 0.00413 93 4PZ 0.01778 94 6 H 1S 0.25945 95 2S 0.49780 96 3S 0.00874 97 4PX 0.01313 98 4PY 0.00663 99 4PZ 0.00852 100 7 C 1S 1.10317 101 2S 0.89107 102 2PX 0.19885 103 2PY 0.20357 104 2PZ 0.19721 105 3S 0.70746 106 3PX 0.53015 107 3PY 0.52328 108 3PZ 0.51147 109 4S 0.45465 110 4PX 0.18885 111 4PY 0.28100 112 4PZ 0.33851 113 5S 0.08979 114 5PX -0.01819 115 5PY -0.00534 116 5PZ 0.00730 117 6D 0 0.00414 118 6D+1 0.00133 119 6D-1 0.00269 120 6D+2 0.00401 121 6D-2 0.00603 122 7D 0 0.01607 123 7D+1 0.01783 124 7D-1 0.01161 125 7D+2 0.03435 126 7D-2 0.02655 127 8 C 1S 1.10312 128 2S 0.89126 129 2PX 0.19021 130 2PY 0.20441 131 2PZ 0.20664 132 3S 0.69759 133 3PX 0.49626 134 3PY 0.50792 135 3PZ 0.51078 136 4S 0.48692 137 4PX 0.25301 138 4PY 0.32591 139 4PZ 0.32783 140 5S 0.21469 141 5PX -0.02069 142 5PY 0.00078 143 5PZ -0.00102 144 6D 0 0.00409 145 6D+1 0.00085 146 6D-1 0.00385 147 6D+2 0.00231 148 6D-2 0.00460 149 7D 0 0.01205 150 7D+1 0.00781 151 7D-1 0.01361 152 7D+2 0.01111 153 7D-2 0.01575 154 9 H 1S 0.26582 155 2S 0.50984 156 3S 0.01978 157 4PX 0.01353 158 4PY 0.00965 159 4PZ 0.00478 160 10 H 1S 0.26765 161 2S 0.52743 162 3S 0.03130 163 4PX 0.00414 164 4PY 0.01328 165 4PZ 0.00993 166 11 H 1S 0.26718 167 2S 0.51920 168 3S 0.02469 169 4PX 0.00377 170 4PY 0.00597 171 4PZ 0.01732 172 12 H 1S 0.25981 173 2S 0.50496 174 3S 0.00913 175 4PX 0.00323 176 4PY 0.01633 177 4PZ 0.00871 178 13 H 1S 0.25024 179 2S 0.49994 180 3S 0.00069 181 4PX 0.00346 182 4PY 0.00690 183 4PZ 0.01705 184 14 H 1S 0.25710 185 2S 0.49536 186 3S 0.00319 187 4PX 0.01147 188 4PY 0.00579 189 4PZ 0.01083 190 15 H 1S 0.25108 191 2S 0.48949 192 3S -0.00477 193 4PX 0.00632 194 4PY 0.00525 195 4PZ 0.01604 196 16 H 1S 0.26506 197 2S 0.50624 198 3S 0.01167 199 4PX 0.01692 200 4PY 0.00706 201 4PZ 0.00472 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.144362 -0.017534 -0.214813 0.000474 -0.032257 0.020090 2 C -0.017534 5.202887 -0.088078 -0.067101 0.071487 -0.044107 3 C -0.214813 -0.088078 5.726259 0.420086 0.354599 0.405815 4 H 0.000474 -0.067101 0.420086 0.454673 -0.012175 -0.016051 5 H -0.032257 0.071487 0.354599 -0.012175 0.424709 -0.016800 6 H 0.020090 -0.044107 0.405815 -0.016051 -0.016800 0.447326 7 C -0.075674 -0.214579 0.014810 0.021360 -0.027150 0.002012 8 C -0.175562 0.273189 -0.074149 0.007970 0.002619 -0.003210 9 H 0.006166 0.018398 0.000390 -0.000029 -0.000003 0.000003 10 H 0.011515 -0.041570 0.007440 0.000001 0.000002 0.000011 11 H -0.037836 0.024902 0.002580 0.000018 0.000075 -0.000015 12 H 0.020334 -0.080890 0.023919 0.001037 -0.000859 0.000452 13 H -0.024351 0.032955 -0.026234 0.000996 0.000718 -0.001087 14 H 0.386167 0.017401 -0.002932 -0.000070 -0.000669 0.000387 15 H 0.369353 -0.007624 0.003540 -0.000165 0.000436 -0.000859 16 H 0.391056 -0.033987 0.005870 0.000202 -0.000173 0.000306 7 8 9 10 11 12 1 C -0.075674 -0.175562 0.006166 0.011515 -0.037836 0.020334 2 C -0.214579 0.273189 0.018398 -0.041570 0.024902 -0.080890 3 C 0.014810 -0.074149 0.000390 0.007440 0.002580 0.023919 4 H 0.021360 0.007970 -0.000029 0.000001 0.000018 0.001037 5 H -0.027150 0.002619 -0.000003 0.000002 0.000075 -0.000859 6 H 0.002012 -0.003210 0.000003 0.000011 -0.000015 0.000452 7 C 6.137310 -0.251646 -0.040691 0.015304 -0.062958 0.453618 8 C -0.251646 5.485954 0.408793 0.392127 0.456950 -0.055984 9 H -0.040691 0.408793 0.470434 -0.018405 -0.015502 -0.003566 10 H 0.015304 0.392127 -0.018405 0.520332 -0.029332 0.004404 11 H -0.062958 0.456950 -0.015502 -0.029332 0.495638 -0.002681 12 H 0.453618 -0.055984 -0.003566 0.004404 -0.002681 0.464381 13 H 0.364069 -0.001966 -0.002732 -0.004813 0.004079 -0.021341 14 H -0.043714 0.017858 0.000192 -0.004242 0.002395 -0.000748 15 H 0.016656 -0.013980 -0.000040 0.000655 -0.000022 0.000082 16 H 0.018677 0.002680 -0.000004 0.000289 -0.000162 0.000019 13 14 15 16 1 C -0.024351 0.386167 0.369353 0.391056 2 C 0.032955 0.017401 -0.007624 -0.033987 3 C -0.026234 -0.002932 0.003540 0.005870 4 H 0.000996 -0.000070 -0.000165 0.000202 5 H 0.000718 -0.000669 0.000436 -0.000173 6 H -0.001087 0.000387 -0.000859 0.000306 7 C 0.364069 -0.043714 0.016656 0.018677 8 C -0.001966 0.017858 -0.013980 0.002680 9 H -0.002732 0.000192 -0.000040 -0.000004 10 H -0.004813 -0.004242 0.000655 0.000289 11 H 0.004079 0.002395 -0.000022 -0.000162 12 H -0.021341 -0.000748 0.000082 0.000019 13 H 0.459107 0.000787 -0.001768 -0.000138 14 H 0.000787 0.443051 -0.017054 -0.015058 15 H -0.001768 -0.017054 0.425050 -0.010845 16 H -0.000138 -0.015058 -0.010845 0.452944 Mulliken charges: 1 1 C -0.771492 2 C 0.954251 3 C -0.559102 4 H 0.188775 5 H 0.235441 6 H 0.205728 7 C -0.327404 8 C -0.471642 9 H 0.176595 10 H 0.146283 11 H 0.161871 12 H 0.197822 13 H 0.221718 14 H 0.216247 15 H 0.236586 16 H 0.188322 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.130337 2 C 0.954251 3 C 0.070841 7 C 0.092137 8 C 0.013108 Electronic spatial extent (au): = 519.7085 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7437 Y= -0.0044 Z= -0.1460 Tot= 1.7498 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.3492 YY= -24.7317 ZZ= -29.0692 XY= -0.1142 XZ= -0.5449 YZ= -0.1484 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7008 YY= 0.3183 ZZ= -4.0192 XY= -0.1142 XZ= -0.5449 YZ= -0.1484 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.3320 YYY= 1.7940 ZZZ= -0.0694 XYY= -2.5408 XXY= -3.2108 XXZ= 0.9436 XZZ= -1.0710 YZZ= 0.5844 YYZ= -0.8812 XYZ= 0.8309 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -366.3140 YYYY= -179.4383 ZZZZ= -51.5397 XXXY= -3.8125 XXXZ= -0.7561 YYYX= -0.8462 YYYZ= -0.6400 ZZZX= -2.3962 ZZZY= -0.4249 XXYY= -93.2139 XXZZ= -74.7888 YYZZ= -38.7121 XXYZ= -0.2877 YYXZ= -0.3481 ZZXY= 1.9734 N-N= 1.848915185391D+02 E-N=-8.151233879931D+02 KE= 1.954356630436D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.559190 16.030429 2 O -11.438851 16.020674 3 O -11.435060 16.019101 4 O -11.433832 16.018850 5 O -11.389116 16.021612 6 O -1.354075 1.396138 7 O -1.214245 1.347663 8 O -1.178892 1.334983 9 O -1.076597 1.328264 10 O -0.934946 1.327093 11 O -0.853180 1.040044 12 O -0.834594 0.901830 13 O -0.817932 1.126964 14 O -0.769950 0.972023 15 O -0.751039 1.041577 16 O -0.742263 1.095927 17 O -0.735461 1.143398 18 O -0.699498 1.332316 19 O -0.686489 1.149928 20 O -0.679290 1.069020 21 V -0.145084 1.117002 22 V -0.075521 0.262487 23 V -0.046978 0.207719 24 V -0.044753 0.200944 25 V -0.043496 0.214060 26 V -0.023023 0.205083 27 V -0.020988 0.198406 28 V -0.015437 0.202819 29 V -0.009335 0.201353 30 V -0.006540 0.199809 31 V 0.016394 0.225920 32 V 0.024706 0.226889 33 V 0.035255 0.220936 34 V 0.038846 0.304516 35 V 0.041384 0.318975 36 V 0.050433 0.312640 37 V 0.060117 0.305131 38 V 0.081341 0.363485 39 V 0.087481 0.498138 40 V 0.102555 0.417411 41 V 0.116391 0.580809 42 V 0.123288 0.392481 43 V 0.130099 0.582968 44 V 0.147347 0.664548 45 V 0.149699 0.675218 46 V 0.163780 0.739888 47 V 0.178866 0.799743 48 V 0.192285 0.703798 49 V 0.196550 1.010101 50 V 0.205250 0.747258 51 V 0.213278 0.822453 52 V 0.234974 0.889860 53 V 0.238650 0.961148 54 V 0.253938 1.091350 55 V 0.280668 0.998214 56 V 0.301011 1.075928 57 V 0.348927 0.798523 58 V 0.360547 0.879025 59 V 0.380986 0.867817 60 V 0.397059 0.912680 61 V 0.416989 0.961885 62 V 0.438152 1.038225 63 V 0.457198 1.031259 64 V 0.470045 1.042578 65 V 0.477670 1.222338 66 V 0.515032 1.171882 67 V 0.528091 1.535270 68 V 0.541889 1.471636 69 V 0.566989 1.563371 70 V 0.579137 1.506821 71 V 0.592221 1.833007 72 V 0.600714 1.604752 73 V 0.617611 1.542913 74 V 0.628768 1.624695 75 V 0.647488 1.678440 76 V 0.653921 1.594973 77 V 0.665876 1.658314 78 V 0.671317 1.697733 79 V 0.674954 1.741982 80 V 0.692835 1.758814 81 V 0.705600 1.750019 82 V 0.731219 1.870097 83 V 0.742950 2.032857 84 V 0.754805 1.858157 85 V 0.771074 1.793520 86 V 0.814089 2.060892 87 V 0.854930 1.702720 88 V 0.870431 1.799088 89 V 0.904136 1.679144 90 V 0.928162 1.539605 91 V 0.945535 1.755531 92 V 0.977709 1.672410 93 V 0.999658 1.584874 94 V 1.025807 1.817836 95 V 1.060101 1.631239 96 V 1.083671 1.728999 97 V 1.123687 1.867519 98 V 1.134514 1.801569 99 V 1.171728 1.868073 100 V 1.206122 1.837132 101 V 1.215052 1.861850 102 V 1.256335 1.933549 103 V 1.281264 2.156135 104 V 1.336745 2.096378 105 V 1.344488 2.204236 106 V 1.355050 2.323638 107 V 1.369325 2.367587 108 V 1.386608 2.467154 109 V 1.424157 2.564695 110 V 1.501598 2.524703 111 V 1.565266 2.292409 112 V 1.566231 2.185334 113 V 1.579637 2.226913 114 V 1.629965 2.722782 115 V 1.692809 2.646830 116 V 1.774602 2.464998 117 V 1.800360 2.454470 118 V 1.838037 2.526303 119 V 1.844954 2.464266 120 V 1.894978 2.628328 121 V 1.907082 2.597357 122 V 1.969570 2.651022 123 V 1.996783 2.733365 124 V 2.018431 2.725887 125 V 2.029633 2.758717 126 V 2.120656 2.768414 127 V 2.199945 3.307390 128 V 2.260111 3.650807 129 V 2.280873 3.593200 130 V 2.290289 3.518327 131 V 2.313053 3.783255 132 V 2.332195 3.523298 133 V 2.363009 3.563919 134 V 2.393045 3.802715 135 V 2.423402 3.469087 136 V 2.447194 3.769272 137 V 2.460927 3.967134 138 V 2.480953 3.851796 139 V 2.491410 3.785080 140 V 2.493248 3.722352 141 V 2.523229 3.695999 142 V 2.537145 4.153297 143 V 2.563157 3.443501 144 V 2.572528 3.316187 145 V 2.621872 3.676423 146 V 2.759426 4.008748 147 V 2.790426 4.054060 148 V 2.801140 4.083134 149 V 2.808109 4.055592 150 V 2.855892 4.155460 151 V 2.877573 4.076335 152 V 2.916374 4.326229 153 V 2.927062 4.562207 154 V 2.974197 4.692233 155 V 3.030163 4.608540 156 V 3.040863 4.902419 157 V 3.069650 5.713913 158 V 3.197263 6.027390 159 V 3.265230 5.511288 160 V 3.307100 5.933063 161 V 3.320937 5.711234 162 V 3.374005 5.593980 163 V 3.417359 5.812685 164 V 3.463167 5.747607 165 V 3.483708 6.175411 166 V 3.502021 6.071485 167 V 3.511608 5.816730 168 V 3.562361 5.738853 169 V 3.586219 5.425141 170 V 3.611070 5.540010 171 V 3.621550 5.696911 172 V 3.644478 5.576293 173 V 3.678827 5.397561 174 V 3.684437 5.420625 175 V 3.713082 5.491172 176 V 3.752713 6.130173 177 V 3.770222 5.963439 178 V 3.781855 5.657131 179 V 3.802474 6.036847 180 V 3.822911 5.758590 181 V 3.852089 6.008037 182 V 3.897448 5.823219 183 V 3.974072 5.847325 184 V 4.065522 5.966264 185 V 4.081514 5.964910 186 V 4.244595 6.345776 187 V 4.380083 6.264130 188 V 4.385639 6.297748 189 V 4.396184 6.284227 190 V 4.452799 6.378878 191 V 4.472731 6.373686 192 V 4.481389 6.478801 193 V 4.530319 6.752421 194 V 4.707791 7.152589 195 V 4.927588 7.551734 196 V 4.994404 7.777236 197 V 24.640602 60.367895 198 V 24.892990 60.415920 199 V 24.951593 60.452188 200 V 25.052727 60.525684 201 V 25.103618 60.559259 Total kinetic energy from orbitals= 1.954356630436D+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: 1. C5H11(+1) tertiary cation Storage needed: 122188 in NPA, 162490 in NBO ( 33552992 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99922 -11.27181 2 C 1 S Val( 2S) 1.09631 -0.49871 3 C 1 S Ryd( 4S) 0.00100 1.04271 4 C 1 S Ryd( 3S) 0.00019 0.51422 5 C 1 S Ryd( 5S) 0.00000 24.12508 6 C 1 px Val( 2p) 1.23977 -0.31817 7 C 1 px Ryd( 4p) 0.00565 0.68366 8 C 1 px Ryd( 3p) 0.00027 0.21309 9 C 1 px Ryd( 5p) 0.00003 3.49937 10 C 1 py Val( 2p) 1.08507 -0.30329 11 C 1 py Ryd( 4p) 0.00231 0.58939 12 C 1 py Ryd( 3p) 0.00038 0.19098 13 C 1 py Ryd( 5p) 0.00007 3.32159 14 C 1 pz Val( 2p) 1.21914 -0.32545 15 C 1 pz Ryd( 4p) 0.00046 0.49961 16 C 1 pz Ryd( 3p) 0.00006 0.13731 17 C 1 pz Ryd( 5p) 0.00002 3.36210 18 C 1 dxy Ryd( 3d) 0.00076 1.45160 19 C 1 dxy Ryd( 4d) 0.00025 3.44493 20 C 1 dxz Ryd( 3d) 0.00395 1.43856 21 C 1 dxz Ryd( 4d) 0.00002 3.40047 22 C 1 dyz Ryd( 3d) 0.00004 1.25700 23 C 1 dyz Ryd( 4d) 0.00014 3.23460 24 C 1 dx2y2 Ryd( 3d) 0.00604 1.70643 25 C 1 dx2y2 Ryd( 4d) 0.00003 3.53817 26 C 1 dz2 Ryd( 3d) 0.00420 1.54753 27 C 1 dz2 Ryd( 4d) 0.00002 3.48331 28 C 2 S Cor( 1S) 1.99928 -11.40515 29 C 2 S Val( 2S) 0.97038 -0.45775 30 C 2 S Ryd( 4S) 0.00068 1.42526 31 C 2 S Ryd( 3S) 0.00034 0.73022 32 C 2 S Ryd( 5S) 0.00000 22.88081 33 C 2 px Val( 2p) 1.01146 -0.25923 34 C 2 px Ryd( 3p) 0.00491 0.66651 35 C 2 px Ryd( 4p) 0.00054 0.85696 36 C 2 px Ryd( 5p) 0.00003 3.15991 37 C 2 py Val( 2p) 1.00683 -0.25760 38 C 2 py Ryd( 3p) 0.00596 0.70006 39 C 2 py Ryd( 4p) 0.00055 0.79816 40 C 2 py Ryd( 5p) 0.00001 3.23301 41 C 2 pz Val( 2p) 0.30997 -0.16079 42 C 2 pz Ryd( 3p) 0.00035 0.46771 43 C 2 pz Ryd( 4p) 0.00021 0.71794 44 C 2 pz Ryd( 5p) 0.00002 2.58718 45 C 2 dxy Ryd( 3d) 0.00133 2.14820 46 C 2 dxy Ryd( 4d) 0.00052 3.45148 47 C 2 dxz Ryd( 3d) 0.00034 1.80746 48 C 2 dxz Ryd( 4d) 0.00006 2.97769 49 C 2 dyz Ryd( 3d) 0.00036 1.80325 50 C 2 dyz Ryd( 4d) 0.00007 2.97535 51 C 2 dx2y2 Ryd( 3d) 0.00127 2.16765 52 C 2 dx2y2 Ryd( 4d) 0.00073 3.47473 53 C 2 dz2 Ryd( 3d) 0.00156 1.98016 54 C 2 dz2 Ryd( 4d) 0.00028 3.02756 55 C 3 S Cor( 1S) 1.99923 -11.27336 56 C 3 S Val( 2S) 1.09654 -0.49981 57 C 3 S Ryd( 4S) 0.00117 1.00356 58 C 3 S Ryd( 3S) 0.00012 0.52269 59 C 3 S Ryd( 5S) 0.00000 24.17941 60 C 3 px Val( 2p) 1.11412 -0.30492 61 C 3 px Ryd( 4p) 0.00319 0.58271 62 C 3 px Ryd( 3p) 0.00030 0.17463 63 C 3 px Ryd( 5p) 0.00007 3.38103 64 C 3 py Val( 2p) 1.20663 -0.31547 65 C 3 py Ryd( 4p) 0.00593 0.63494 66 C 3 py Ryd( 3p) 0.00026 0.19334 67 C 3 py Ryd( 5p) 0.00004 3.50445 68 C 3 pz Val( 2p) 1.20884 -0.32442 69 C 3 pz Ryd( 4p) 0.00039 0.49131 70 C 3 pz Ryd( 3p) 0.00004 0.13185 71 C 3 pz Ryd( 5p) 0.00002 3.37510 72 C 3 dxy Ryd( 3d) 0.00421 1.63628 73 C 3 dxy Ryd( 4d) 0.00009 3.48301 74 C 3 dxz Ryd( 3d) 0.00072 1.36852 75 C 3 dxz Ryd( 4d) 0.00009 3.27378 76 C 3 dyz Ryd( 3d) 0.00237 1.29668 77 C 3 dyz Ryd( 4d) 0.00005 3.24220 78 C 3 dx2y2 Ryd( 3d) 0.00266 1.59966 79 C 3 dx2y2 Ryd( 4d) 0.00019 3.47769 80 C 3 dz2 Ryd( 3d) 0.00448 1.61416 81 C 3 dz2 Ryd( 4d) 0.00002 3.48782 82 H 4 S Val( 1S) 0.76534 -0.08040 83 H 4 S Ryd( 2S) 0.00106 0.82280 84 H 4 S Ryd( 3S) 0.00007 2.02036 85 H 4 px Ryd( 2p) 0.00007 2.20495 86 H 4 py Ryd( 2p) 0.00037 2.92562 87 H 4 pz Ryd( 2p) 0.00011 2.08091 88 H 5 S Val( 1S) 0.72313 -0.09917 89 H 5 S Ryd( 2S) 0.00096 0.90950 90 H 5 S Ryd( 3S) 0.00006 1.99310 91 H 5 px Ryd( 2p) 0.00013 2.12578 92 H 5 py Ryd( 2p) 0.00008 2.03303 93 H 5 pz Ryd( 2p) 0.00031 2.82995 94 H 6 S Val( 1S) 0.74913 -0.08264 95 H 6 S Ryd( 2S) 0.00114 0.87912 96 H 6 S Ryd( 3S) 0.00007 1.99291 97 H 6 px Ryd( 2p) 0.00026 2.57684 98 H 6 py Ryd( 2p) 0.00013 2.27176 99 H 6 pz Ryd( 2p) 0.00014 2.30025 100 C 7 S Cor( 1S) 1.99914 -11.27936 101 C 7 S Val( 2S) 1.03411 -0.46031 102 C 7 S Ryd( 4S) 0.00173 1.03472 103 C 7 S Ryd( 3S) 0.00037 0.91495 104 C 7 S Ryd( 5S) 0.00001 23.80681 105 C 7 px Val( 2p) 1.08597 -0.29441 106 C 7 px Ryd( 4p) 0.00381 0.74579 107 C 7 px Ryd( 3p) 0.00058 0.59919 108 C 7 px Ryd( 5p) 0.00017 3.22031 109 C 7 py Val( 2p) 1.16028 -0.30340 110 C 7 py Ryd( 4p) 0.00433 0.58565 111 C 7 py Ryd( 3p) 0.00044 0.44539 112 C 7 py Ryd( 5p) 0.00009 3.30256 113 C 7 pz Val( 2p) 1.19149 -0.30987 114 C 7 pz Ryd( 4p) 0.00140 0.58030 115 C 7 pz Ryd( 3p) 0.00018 0.35487 116 C 7 pz Ryd( 5p) 0.00004 3.24937 117 C 7 dxy Ryd( 3d) 0.00438 1.81490 118 C 7 dxy Ryd( 4d) 0.00012 3.65589 119 C 7 dxz Ryd( 3d) 0.00157 1.31041 120 C 7 dxz Ryd( 4d) 0.00015 3.30580 121 C 7 dyz Ryd( 3d) 0.00195 1.45696 122 C 7 dyz Ryd( 4d) 0.00008 3.48934 123 C 7 dx2y2 Ryd( 3d) 0.00128 1.60302 124 C 7 dx2y2 Ryd( 4d) 0.00037 3.63762 125 C 7 dz2 Ryd( 3d) 0.00400 1.58443 126 C 7 dz2 Ryd( 4d) 0.00003 3.56598 127 C 8 S Cor( 1S) 1.99947 -11.23738 128 C 8 S Val( 2S) 1.08083 -0.43493 129 C 8 S Ryd( 4S) 0.00079 0.95202 130 C 8 S Ryd( 3S) 0.00021 0.56768 131 C 8 S Ryd( 5S) 0.00000 24.15497 132 C 8 px Val( 2p) 1.06179 -0.22671 133 C 8 px Ryd( 4p) 0.00271 0.64254 134 C 8 px Ryd( 3p) 0.00044 0.19852 135 C 8 px Ryd( 5p) 0.00011 3.38655 136 C 8 py Val( 2p) 1.16501 -0.24694 137 C 8 py Ryd( 4p) 0.00217 0.62678 138 C 8 py Ryd( 3p) 0.00023 0.18996 139 C 8 py Ryd( 5p) 0.00006 3.47419 140 C 8 pz Val( 2p) 1.18903 -0.25144 141 C 8 pz Ryd( 4p) 0.00114 0.59790 142 C 8 pz Ryd( 3p) 0.00008 0.15994 143 C 8 pz Ryd( 5p) 0.00002 3.41373 144 C 8 dxy Ryd( 3d) 0.00247 1.81625 145 C 8 dxy Ryd( 4d) 0.00006 3.40164 146 C 8 dxz Ryd( 3d) 0.00026 1.47504 147 C 8 dxz Ryd( 4d) 0.00015 3.13397 148 C 8 dyz Ryd( 3d) 0.00313 1.69521 149 C 8 dyz Ryd( 4d) 0.00004 3.34406 150 C 8 dx2y2 Ryd( 3d) 0.00122 1.60694 151 C 8 dx2y2 Ryd( 4d) 0.00010 3.23776 152 C 8 dz2 Ryd( 3d) 0.00332 1.73845 153 C 8 dz2 Ryd( 4d) 0.00003 3.37036 154 H 9 S Val( 1S) 0.77878 -0.03883 155 H 9 S Ryd( 2S) 0.00024 1.04594 156 H 9 S Ryd( 3S) 0.00006 1.87707 157 H 9 px Ryd( 2p) 0.00027 2.68217 158 H 9 py Ryd( 2p) 0.00016 2.47827 159 H 9 pz Ryd( 2p) 0.00009 2.10579 160 H 10 S Val( 1S) 0.80648 -0.06531 161 H 10 S Ryd( 2S) 0.00054 0.82362 162 H 10 S Ryd( 3S) 0.00009 2.09665 163 H 10 px Ryd( 2p) 0.00012 2.20138 164 H 10 py Ryd( 2p) 0.00026 2.61270 165 H 10 pz Ryd( 2p) 0.00019 2.44072 166 H 11 S Val( 1S) 0.80366 -0.06320 167 H 11 S Ryd( 2S) 0.00060 0.83533 168 H 11 S Ryd( 3S) 0.00008 2.12498 169 H 11 px Ryd( 2p) 0.00010 2.19046 170 H 11 py Ryd( 2p) 0.00011 2.19166 171 H 11 pz Ryd( 2p) 0.00034 2.86846 172 H 12 S Val( 1S) 0.75013 -0.08045 173 H 12 S Ryd( 2S) 0.00111 0.92444 174 H 12 S Ryd( 3S) 0.00009 2.03416 175 H 12 px Ryd( 2p) 0.00008 2.28988 176 H 12 py Ryd( 2p) 0.00034 2.73742 177 H 12 pz Ryd( 2p) 0.00013 2.40992 178 H 13 S Val( 1S) 0.72810 -0.10154 179 H 13 S Ryd( 2S) 0.00115 0.94029 180 H 13 S Ryd( 3S) 0.00007 2.03645 181 H 13 px Ryd( 2p) 0.00010 2.23025 182 H 13 py Ryd( 2p) 0.00017 2.25561 183 H 13 pz Ryd( 2p) 0.00031 2.82469 184 H 14 S Val( 1S) 0.73901 -0.08132 185 H 14 S Ryd( 2S) 0.00086 0.86329 186 H 14 S Ryd( 3S) 0.00006 2.02047 187 H 14 px Ryd( 2p) 0.00022 2.44692 188 H 14 py Ryd( 2p) 0.00012 2.26449 189 H 14 pz Ryd( 2p) 0.00018 2.43913 190 H 15 S Val( 1S) 0.72491 -0.09386 191 H 15 S Ryd( 2S) 0.00087 0.85568 192 H 15 S Ryd( 3S) 0.00006 2.07282 193 H 15 px Ryd( 2p) 0.00013 2.13444 194 H 15 py Ryd( 2p) 0.00011 2.20739 195 H 15 pz Ryd( 2p) 0.00027 2.75643 196 H 16 S Val( 1S) 0.76685 -0.07741 197 H 16 S Ryd( 2S) 0.00113 0.91431 198 H 16 S Ryd( 3S) 0.00007 1.94109 199 H 16 px Ryd( 2p) 0.00029 2.78694 200 H 16 py Ryd( 2p) 0.00015 2.40704 201 H 16 pz Ryd( 2p) 0.00009 2.06421 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 7 Population inversion found on atom C 8 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.66537 1.99922 4.64028 0.02587 6.66537 C 2 0.68195 1.99928 3.29864 0.02013 5.31805 C 3 -0.65178 1.99923 4.62613 0.02642 6.65178 H 4 0.23298 0.00000 0.76534 0.00167 0.76702 H 5 0.27534 0.00000 0.72313 0.00153 0.72466 H 6 0.24913 0.00000 0.74913 0.00174 0.75087 C 7 -0.49806 1.99914 4.47185 0.02707 6.49806 C 8 -0.51485 1.99947 4.49667 0.01871 6.51485 H 9 0.22040 0.00000 0.77878 0.00082 0.77960 H 10 0.19232 0.00000 0.80648 0.00120 0.80768 H 11 0.19511 0.00000 0.80366 0.00123 0.80489 H 12 0.24812 0.00000 0.75013 0.00175 0.75188 H 13 0.27010 0.00000 0.72810 0.00180 0.72990 H 14 0.25955 0.00000 0.73901 0.00144 0.74045 H 15 0.27365 0.00000 0.72491 0.00144 0.72635 H 16 0.23141 0.00000 0.76685 0.00174 0.76859 ======================================================================= * Total * 1.00000 9.99634 29.86908 0.13459 40.00000 Natural Population -------------------------------------------------------- Core 9.99634 ( 99.9634% of 10) Valence 29.86908 ( 99.5636% of 30) Natural Minimal Basis 39.86541 ( 99.6635% of 40) Natural Rydberg Basis 0.13459 ( 0.3365% of 40) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.54)3d( 0.01)4p( 0.01) C 2 [core]2S( 0.97)2p( 2.33)3p( 0.01) C 3 [core]2S( 1.10)2p( 3.53)3d( 0.01)4p( 0.01) H 4 1S( 0.77) H 5 1S( 0.72) H 6 1S( 0.75) C 7 [core]2S( 1.03)2p( 3.44)3d( 0.01)4p( 0.01) C 8 [core]2S( 1.08)2p( 3.42)3d( 0.01)4p( 0.01) H 9 1S( 0.78) H 10 1S( 0.81) H 11 1S( 0.80) H 12 1S( 0.75) H 13 1S( 0.73) H 14 1S( 0.74) H 15 1S( 0.72) H 16 1S( 0.77) 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 39.50335 0.49665 5 15 0 0 0 1 0.12 2(2) 1.90 39.50335 0.49665 5 15 0 0 0 1 0.12 3(1) 1.80 39.50335 0.49665 5 15 0 0 0 1 0.12 4(2) 1.80 39.50335 0.49665 5 15 0 0 0 1 0.12 5(1) 1.70 39.50335 0.49665 5 15 0 0 0 1 0.12 6(2) 1.70 39.50335 0.49665 5 15 0 0 0 1 0.12 7(1) 1.60 39.50335 0.49665 5 15 0 0 0 1 0.12 8(2) 1.60 39.50335 0.49665 5 15 0 0 0 1 0.12 9(1) 1.50 39.50335 0.49665 5 15 0 0 0 1 0.12 10(2) 1.50 39.50335 0.49665 5 15 0 0 0 1 0.12 11(1) 1.90 39.50335 0.49665 5 15 0 0 0 1 0.12 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 9.99633 ( 99.963% of 10) Valence Lewis 29.50702 ( 98.357% of 30) ================== ============================ Total Lewis 39.50335 ( 98.758% of 40) ----------------------------------------------------- Valence non-Lewis 0.43652 ( 1.091% of 40) Rydberg non-Lewis 0.06013 ( 0.150% of 40) ================== ============================ Total non-Lewis 0.49665 ( 1.242% of 40) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98323) BD ( 1) C 1 - C 2 ( 50.08%) 0.7077* C 1 s( 30.91%)p 2.22( 68.61%)d 0.02( 0.48%) -0.0003 -0.5556 -0.0218 0.0019 0.0001 0.0260 -0.0118 0.0004 0.0016 0.8272 -0.0184 -0.0125 -0.0014 -0.0237 0.0047 -0.0011 -0.0010 -0.0034 0.0011 0.0024 -0.0010 0.0005 0.0001 0.0605 -0.0014 0.0327 -0.0005 ( 49.92%) 0.7065* C 2 s( 32.85%)p 2.04( 67.03%)d 0.00( 0.11%) 0.0000 -0.5732 0.0038 0.0018 -0.0001 0.0003 0.0089 0.0023 -0.0001 -0.8185 -0.0105 0.0039 0.0010 -0.0138 -0.0001 -0.0009 -0.0004 0.0024 -0.0015 0.0020 -0.0017 -0.0007 -0.0001 0.0271 0.0064 0.0179 -0.0013 2. (1.95696) BD ( 1) C 1 - H 14 ( 62.39%) 0.7899* C 1 s( 22.99%)p 3.34( 76.75%)d 0.01( 0.27%) -0.0003 0.4794 -0.0058 0.0012 0.0000 0.5637 0.0133 -0.0026 -0.0010 0.3187 -0.0207 0.0057 0.0001 0.5894 0.0056 0.0011 0.0020 0.0108 0.0036 0.0438 0.0005 0.0000 0.0058 0.0222 0.0007 0.0091 0.0016 ( 37.61%) 0.6133* H 14 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0008 0.0001 -0.0135 -0.0085 -0.0114 3. (1.93102) BD ( 1) C 1 - H 15 ( 62.55%) 0.7909* C 1 s( 20.87%)p 3.78( 78.82%)d 0.01( 0.31%) -0.0003 0.4567 -0.0094 0.0001 -0.0004 0.2882 0.0079 -0.0005 -0.0006 0.2724 -0.0227 0.0033 0.0000 -0.7939 -0.0085 -0.0002 -0.0011 0.0038 0.0017 -0.0332 0.0009 0.0043 -0.0072 0.0057 0.0014 0.0429 0.0010 ( 37.45%) 0.6120* H 15 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0001 -0.0071 -0.0078 0.0161 4. (1.98688) BD ( 1) C 1 - H 16 ( 61.56%) 0.7846* C 1 s( 25.22%)p 2.96( 74.56%)d 0.01( 0.22%) -0.0002 0.5021 -0.0051 0.0008 0.0004 -0.7716 -0.0189 -0.0038 0.0003 0.3630 -0.0179 0.0096 0.0000 0.1331 0.0017 0.0007 0.0003 -0.0179 -0.0053 -0.0111 -0.0015 -0.0008 0.0019 0.0346 0.0024 -0.0235 -0.0006 ( 38.44%) 0.6200* H 16 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0011 0.0004 0.0166 -0.0097 -0.0018 5. (1.98397) BD ( 1) C 2 - C 3 ( 50.11%) 0.7079* C 2 s( 33.09%)p 2.02( 66.79%)d 0.00( 0.13%) 0.0000 0.5752 0.0024 0.0002 -0.0001 -0.7109 -0.0054 0.0016 0.0001 -0.4030 -0.0005 0.0018 0.0000 0.0046 -0.0005 -0.0016 0.0000 0.0247 0.0042 -0.0004 -0.0003 0.0004 -0.0008 0.0136 0.0030 -0.0205 0.0032 ( 49.89%) 0.7064* C 3 s( 31.06%)p 2.20( 68.49%)d 0.01( 0.45%) 0.0004 0.5567 0.0260 0.0009 -0.0004 0.7258 -0.0183 -0.0099 -0.0021 0.3870 -0.0078 -0.0069 -0.0021 -0.0882 0.0075 -0.0013 -0.0019 0.0496 -0.0009 -0.0067 0.0003 -0.0021 -0.0004 0.0328 -0.0015 -0.0298 -0.0002 6. (1.98091) BD ( 1) C 2 - C 7 ( 49.58%) 0.7041* C 2 s( 33.95%)p 1.94( 65.94%)d 0.00( 0.11%) 0.0001 0.5826 -0.0001 0.0016 0.0000 0.7023 -0.0010 -0.0078 -0.0005 -0.4074 -0.0083 0.0018 0.0005 -0.0102 0.0006 0.0014 -0.0003 -0.0240 -0.0042 -0.0018 0.0000 0.0005 0.0002 0.0146 0.0024 -0.0168 0.0001 ( 50.42%) 0.7101* C 7 s( 29.31%)p 2.40( 70.29%)d 0.01( 0.40%) 0.0003 0.5412 0.0156 -0.0018 -0.0010 -0.6903 0.0147 0.0086 0.0059 0.4638 -0.0054 -0.0023 0.0021 0.1040 -0.0076 0.0003 0.0025 -0.0508 0.0000 -0.0064 -0.0006 0.0069 -0.0013 0.0200 0.0010 -0.0303 0.0016 7. (1.98432) BD ( 1) C 3 - H 4 ( 61.59%) 0.7848* C 3 s( 25.10%)p 2.98( 74.68%)d 0.01( 0.23%) 0.0002 -0.5009 0.0058 -0.0001 -0.0003 -0.0408 -0.0252 0.0072 0.0004 0.8386 0.0075 0.0055 0.0002 0.2028 0.0026 0.0005 0.0009 0.0192 -0.0013 0.0087 -0.0016 -0.0155 -0.0025 0.0332 0.0053 0.0206 0.0002 ( 38.41%) 0.6198* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0010 -0.0004 -0.0004 -0.0193 -0.0033 8. (1.92082) BD ( 1) C 3 - H 5 ( 62.44%) 0.7902* C 3 s( 20.23%)p 3.93( 79.45%)d 0.02( 0.32%) -0.0003 0.4496 -0.0119 -0.0014 -0.0004 -0.2653 0.0186 -0.0030 -0.0005 0.0500 0.0160 -0.0014 -0.0009 0.8491 0.0078 -0.0004 0.0008 0.0000 -0.0029 -0.0004 -0.0057 0.0246 -0.0043 0.0008 -0.0006 0.0499 0.0012 ( 37.56%) 0.6128* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0001 0.0002 0.0083 -0.0004 -0.0178 9. (1.96720) BD ( 1) C 3 - H 6 ( 62.07%) 0.7878* C 3 s( 23.63%)p 3.22( 76.13%)d 0.01( 0.24%) 0.0002 -0.4860 0.0078 -0.0005 -0.0002 0.6278 -0.0085 0.0063 0.0005 -0.3749 -0.0246 0.0034 0.0005 0.4752 0.0060 0.0004 0.0018 0.0304 0.0027 -0.0204 -0.0049 0.0323 -0.0018 0.0000 -0.0031 0.0028 -0.0014 ( 37.93%) 0.6159* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0010 -0.0003 -0.0154 0.0085 -0.0088 10. (1.98834) BD ( 1) C 7 - C 8 ( 53.82%) 0.7336* C 7 s( 30.99%)p 2.22( 68.84%)d 0.01( 0.16%) -0.0001 0.5564 0.0194 -0.0013 0.0007 0.7186 -0.0197 -0.0068 -0.0018 0.3947 0.0230 -0.0105 -0.0012 0.1231 -0.0030 -0.0024 0.0007 0.0308 0.0034 0.0060 0.0014 0.0101 -0.0012 0.0056 0.0038 -0.0220 0.0017 ( 46.18%) 0.6796* C 8 s( 28.23%)p 2.53( 71.53%)d 0.01( 0.23%) 0.0002 0.5310 0.0184 -0.0035 0.0000 -0.7467 0.0052 0.0182 0.0034 -0.3779 0.0213 0.0065 -0.0015 -0.1186 0.0053 0.0023 -0.0007 0.0302 0.0004 0.0092 0.0001 0.0055 -0.0005 0.0263 -0.0010 -0.0247 0.0015 11. (1.95394) BD ( 1) C 7 - H 12 ( 62.03%) 0.7876* C 7 s( 21.64%)p 3.61( 78.12%)d 0.01( 0.24%) 0.0003 -0.4649 0.0160 -0.0019 -0.0003 0.0487 0.0172 -0.0038 -0.0027 0.7237 0.0068 0.0081 0.0018 -0.5045 -0.0133 -0.0032 -0.0026 -0.0185 0.0019 0.0191 -0.0034 0.0333 0.0033 0.0235 0.0047 -0.0014 -0.0008 ( 37.97%) 0.6162* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0018 -0.0001 -0.0026 -0.0183 0.0082 12. (1.90387) BD ( 1) C 7 - H 13 ( 62.14%) 0.7883* C 7 s( 18.10%)p 4.51( 81.57%)d 0.02( 0.32%) 0.0004 -0.4250 0.0201 -0.0018 0.0002 0.0099 0.0179 -0.0003 -0.0020 0.3165 -0.0074 0.0028 0.0007 0.8455 0.0129 0.0050 0.0024 -0.0035 -0.0010 -0.0294 0.0058 -0.0155 -0.0033 0.0006 0.0031 -0.0453 -0.0015 ( 37.86%) 0.6153* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0014 0.0001 -0.0005 -0.0106 -0.0176 13. (1.98759) BD ( 1) C 8 - H 9 ( 60.89%) 0.7803* C 8 s( 24.02%)p 3.15( 75.77%)d 0.01( 0.21%) -0.0001 0.4901 -0.0013 0.0022 0.0003 0.6521 -0.0049 0.0071 0.0006 -0.5608 -0.0188 -0.0041 -0.0004 -0.1325 -0.0049 -0.0009 -0.0003 -0.0354 -0.0035 -0.0087 -0.0010 0.0117 -0.0016 -0.0037 0.0027 -0.0241 0.0020 ( 39.11%) 0.6253* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0002 -0.0165 0.0111 0.0023 14. (1.98940) BD ( 1) C 8 - H 10 ( 59.58%) 0.7719* C 8 s( 23.95%)p 3.17( 75.82%)d 0.01( 0.23%) 0.0000 0.4893 -0.0063 -0.0002 -0.0002 0.0957 -0.0220 0.0027 0.0008 0.6681 -0.0004 0.0009 -0.0003 -0.5497 -0.0069 -0.0021 -0.0014 -0.0011 0.0024 0.0042 -0.0056 -0.0421 -0.0001 -0.0214 -0.0020 0.0065 0.0003 ( 40.42%) 0.6358* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0006 0.0000 -0.0063 -0.0154 0.0125 15. (1.98857) BD ( 1) C 8 - H 11 ( 59.72%) 0.7728* C 8 s( 23.77%)p 3.20( 75.99%)d 0.01( 0.23%) 0.0000 0.4875 -0.0075 0.0006 0.0000 0.0616 -0.0229 -0.0003 -0.0005 0.3044 -0.0026 0.0004 -0.0004 0.8142 0.0047 0.0031 0.0012 0.0005 -0.0009 -0.0064 0.0053 0.0258 0.0004 -0.0021 -0.0019 0.0400 0.0010 ( 40.28%) 0.6347* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0008 0.0001 -0.0049 -0.0066 -0.0184 16. (1.99922) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0005 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 0.0000 0.0000 0.0000 0.0000 17. (1.99928) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 18. (1.99923) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0001 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 19. (1.99914) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 -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 20. (1.99947) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0001 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 0.0000 0.0000 0.0000 0.0000 21. (0.31043) LP*( 1) C 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0046 0.0018 0.0032 -0.0004 -0.0105 -0.0214 -0.0011 0.0035 0.0135 -0.0021 0.0005 0.0009 -0.9988 0.0280 -0.0244 -0.0072 -0.0027 0.0033 -0.0032 0.0022 0.0044 -0.0020 -0.0026 0.0023 0.0082 -0.0049 22. (0.00528) RY*( 1) C 1 s( 2.08%)p45.12( 93.72%)d 2.02( 4.20%) 0.0000 -0.0062 0.1432 0.0153 -0.0006 -0.0246 0.9645 0.0254 -0.0030 0.0150 0.0369 -0.0028 -0.0119 0.0024 -0.0627 -0.0005 0.0024 -0.0749 0.1744 0.0093 0.0131 0.0457 -0.0293 -0.0291 -0.0020 0.0435 0.0073 23. (0.00075) RY*( 2) C 1 s( 28.96%)p 2.03( 58.74%)d 0.42( 12.29%) 0.0000 0.0152 0.4759 0.2506 -0.0116 0.0107 -0.1407 0.0408 -0.0156 0.0298 0.6988 -0.0504 -0.0394 -0.0082 0.2682 0.0177 0.0047 -0.2979 0.1712 0.0414 -0.0208 -0.0052 0.0218 -0.0017 0.0001 0.0391 -0.0260 24. (0.00040) RY*( 3) C 1 s( 0.80%)p99.77( 80.00%)d23.95( 19.20%) 0.0000 -0.0042 0.0828 0.0136 0.0310 0.0051 0.0102 0.4652 -0.1303 0.0025 -0.3806 -0.1044 0.0214 0.0113 0.6097 0.1929 0.0329 -0.1182 0.0652 -0.2967 0.1470 -0.0640 0.1037 -0.1974 0.0963 -0.0231 0.0237 25. (0.00031) RY*( 4) C 1 s( 5.18%)p14.28( 73.95%)d 4.03( 20.87%) 0.0000 -0.0003 -0.1535 0.1680 0.0015 -0.0182 0.0557 -0.6483 0.0608 -0.0155 -0.1415 -0.1384 0.2148 -0.0118 0.4569 0.1052 0.0815 -0.0001 0.0748 0.2793 -0.1062 -0.0721 0.1680 -0.0776 0.0933 0.2427 -0.0824 26. (0.00022) RY*( 5) C 1 s( 60.64%)p 0.47( 28.71%)d 0.18( 10.64%) 0.0000 0.0008 -0.3865 0.6761 -0.0035 0.0028 0.0569 0.2666 0.0468 0.0035 0.1155 0.0596 0.3994 -0.0092 -0.0062 -0.1846 0.0066 0.1091 -0.0120 0.0549 -0.0140 0.0638 -0.0035 -0.0084 0.1195 -0.2364 0.1298 27. (0.00017) RY*( 6) C 1 s( 19.98%)p 2.20( 43.97%)d 1.80( 36.05%) 0.0000 0.0066 0.2710 0.3522 0.0482 -0.0144 -0.0147 -0.0462 0.1223 0.0137 -0.0543 -0.5582 -0.2198 0.0198 -0.2147 0.0888 -0.0684 0.4336 -0.1536 -0.1711 0.0758 -0.0055 -0.0498 -0.2141 0.1724 0.1891 0.0082 28. (0.00014) RY*( 7) C 1 s( 3.05%)p12.70( 38.80%)d19.03( 58.15%) 0.0000 0.0019 0.1336 -0.1114 -0.0172 -0.0030 0.0850 0.0659 0.0216 -0.0013 0.0542 -0.0632 -0.2645 -0.0328 0.3484 -0.3384 0.2493 0.4665 -0.1670 0.2558 -0.0326 0.0888 0.2778 0.2403 -0.1263 -0.3048 0.1334 29. (0.00009) RY*( 8) C 1 s( 15.52%)p 2.68( 41.59%)d 2.76( 42.89%) 30. (0.00006) RY*( 9) C 1 s( 2.94%)p 2.24( 6.58%)d30.79( 90.48%) 31. (0.00001) RY*(10) C 1 s( 2.26%)p41.53( 94.05%)d 1.63( 3.68%) 32. (0.00001) RY*(11) C 1 s( 15.71%)p 3.78( 59.35%)d 1.59( 24.94%) 33. (0.00000) RY*(12) C 1 s( 0.33%)p99.99( 96.65%)d 9.19( 3.02%) 34. (0.00000) RY*(13) C 1 s( 96.28%)p 0.02( 2.10%)d 0.02( 1.62%) 35. (0.00000) RY*(14) C 1 s( 0.94%)p 2.01( 1.88%)d99.99( 97.19%) 36. (0.00000) RY*(15) C 1 s( 9.25%)p 6.26( 57.90%)d 3.55( 32.85%) 37. (0.00000) RY*(16) C 1 s( 0.04%)p81.30( 3.38%)d99.99( 96.58%) 38. (0.00000) RY*(17) C 1 s( 0.56%)p 8.29( 4.67%)d99.99( 94.77%) 39. (0.00000) RY*(18) C 1 s( 0.21%)p46.33( 9.54%)d99.99( 90.25%) 40. (0.00000) RY*(19) C 1 s( 16.55%)p 4.79( 79.26%)d 0.25( 4.20%) 41. (0.00000) RY*(20) C 1 s( 5.49%)p 0.41( 2.27%)d16.81( 92.25%) 42. (0.00001) RY*(21) C 1 s( 12.21%)p 1.82( 22.21%)d 5.37( 65.58%) 43. (0.00000) RY*(22) C 1 s( 1.02%)p 1.90( 1.94%)d94.90( 97.04%) 44. (0.00606) RY*( 1) C 2 s( 0.57%)p99.99( 98.45%)d 1.74( 0.99%) 0.0000 -0.0005 0.0721 0.0217 -0.0037 -0.0042 -0.2092 -0.0205 0.0067 0.0085 -0.9690 -0.0259 -0.0119 0.0068 -0.0144 -0.0040 0.0004 0.0117 -0.0155 0.0180 -0.0106 -0.0126 0.0059 -0.0845 0.0393 0.0117 -0.0067 45. (0.00483) RY*( 2) C 2 s( 0.01%)p99.99( 96.34%)d99.99( 3.65%) 0.0000 0.0070 -0.0007 -0.0061 -0.0054 -0.0004 0.9520 0.0142 0.0108 0.0097 -0.2025 0.1063 -0.0011 -0.0221 -0.0605 -0.0110 -0.0073 0.1038 -0.0185 0.0300 -0.0023 -0.0221 -0.0037 0.0189 0.1371 -0.0620 0.0309 46. (0.00129) RY*( 3) C 2 s( 16.19%)p 1.25( 20.22%)d 3.93( 63.59%) 0.0000 -0.0168 0.3046 -0.2623 0.0041 0.0046 -0.1482 -0.0979 -0.0500 0.0046 0.0577 0.3900 -0.0512 0.0004 0.0964 -0.0206 -0.0186 0.0536 -0.1061 0.2125 0.0449 0.0064 0.0462 -0.0194 0.4645 -0.4761 0.3601 47. (0.00117) RY*( 4) C 2 s( 11.46%)p 2.59( 29.70%)d 5.13( 58.84%) 0.0000 -0.0086 0.2628 -0.2132 -0.0013 0.0095 0.0537 0.4021 -0.0156 -0.0014 -0.0307 -0.3521 0.0454 -0.0033 0.0586 -0.0383 -0.0134 0.0714 0.4587 0.1534 0.1035 0.0038 -0.0098 0.0725 -0.4078 -0.3253 0.2473 48. (0.00091) RY*( 5) C 2 s( 26.13%)p 1.06( 27.67%)d 1.77( 46.20%) 0.0000 0.0087 0.3371 0.3836 0.0190 0.0072 -0.0442 0.4347 -0.0703 0.0022 0.0380 0.2786 -0.0308 0.0071 0.0085 0.0121 0.0236 0.0556 0.4370 -0.2619 -0.1473 0.0400 -0.0806 -0.0652 0.3338 0.2233 -0.0638 49. (0.00057) RY*( 6) C 2 s( 56.31%)p 0.47( 26.37%)d 0.31( 17.32%) 0.0000 0.0013 0.7458 0.0824 -0.0062 -0.0037 0.0638 -0.3407 0.0510 -0.0007 0.0603 -0.2831 0.0226 -0.0052 -0.2372 -0.0140 0.0125 -0.0350 -0.2498 -0.2684 -0.0469 0.0921 -0.0124 -0.0511 -0.1097 0.0807 0.0747 50. (0.00040) RY*( 7) C 2 s( 1.37%)p 0.82( 1.12%)d71.21( 97.51%) 0.0000 0.0019 0.0840 -0.0809 -0.0093 -0.0033 -0.0112 0.0695 0.0024 -0.0006 0.0150 0.0017 0.0614 -0.0038 -0.0426 0.0130 0.0160 -0.1096 -0.0643 -0.0963 0.1676 -0.9190 -0.2721 -0.0173 0.0343 0.0380 -0.0080 51. (0.00020) RY*( 8) C 2 s( 9.92%)p 0.98( 9.73%)d 8.10( 80.35%) 0.0000 0.0095 0.2136 0.2306 -0.0176 0.0027 -0.0264 0.0701 0.0695 0.0024 0.0503 -0.0307 0.0735 -0.0073 -0.2665 0.0467 0.0682 0.0681 -0.0418 0.8094 0.1544 -0.0573 0.1122 0.0276 0.0712 0.2046 -0.2337 52. (0.00017) RY*( 9) C 2 s( 18.83%)p 2.23( 41.94%)d 2.08( 39.23%) 0.0000 -0.0102 -0.1178 0.4166 -0.0280 -0.0075 0.0439 -0.4303 -0.2931 -0.0088 0.0268 -0.3356 0.0484 0.0064 0.1309 -0.1089 -0.0387 -0.2114 0.3701 0.0773 0.1136 -0.0755 0.0135 -0.2620 0.2283 -0.2542 0.0220 53. (0.00007) RY*(10) C 2 s( 0.06%)p99.99( 18.42%)d99.99( 81.52%) 54. (0.00008) RY*(11) C 2 s( 2.83%)p18.01( 50.99%)d16.31( 46.18%) 55. (0.00005) RY*(12) C 2 s( 0.43%)p51.46( 22.16%)d99.99( 77.41%) 56. (0.00001) RY*(13) C 2 s( 32.11%)p 0.30( 9.75%)d 1.81( 58.14%) 57. (0.00001) RY*(14) C 2 s( 10.49%)p 2.82( 29.58%)d 5.71( 59.92%) 58. (0.00000) RY*(15) C 2 s( 2.54%)p33.74( 85.80%)d 4.58( 11.65%) 59. (0.00000) RY*(16) C 2 s( 0.48%)p 6.21( 2.95%)d99.99( 96.57%) 60. (0.00000) RY*(17) C 2 s( 99.38%)p 0.00( 0.21%)d 0.00( 0.41%) 61. (0.00000) RY*(18) C 2 s( 1.44%)p24.00( 34.54%)d44.49( 64.02%) 62. (0.00000) RY*(19) C 2 s( 0.15%)p99.99( 99.01%)d 5.53( 0.84%) 63. (0.00000) RY*(20) C 2 s( 1.48%)p65.45( 96.96%)d 1.05( 1.56%) 64. (0.00000) RY*(21) C 2 s( 0.09%)p99.99( 98.13%)d20.37( 1.79%) 65. (0.00000) RY*(22) C 2 s( 7.85%)p 0.03( 0.22%)d11.72( 91.94%) 66. (0.00659) RY*( 1) C 3 s( 0.11%)p99.99( 96.07%)d34.94( 3.82%) 0.0000 -0.0022 0.0265 0.0188 -0.0058 0.0101 -0.4704 0.0025 -0.0047 -0.0238 0.8588 0.0336 -0.0097 0.0011 -0.0057 0.0020 0.0011 0.0630 -0.0875 0.0216 -0.0035 -0.0237 -0.0048 -0.0643 0.1449 -0.0032 0.0180 67. (0.00039) RY*( 2) C 3 s( 3.23%)p16.83( 54.33%)d13.14( 42.44%) 0.0000 0.0040 0.1790 0.0120 -0.0093 -0.0187 -0.1208 -0.3145 0.1003 0.0219 -0.1357 0.5349 -0.1469 -0.0041 -0.2813 -0.1149 -0.0225 0.1586 0.0350 -0.2612 0.0890 0.3244 -0.1423 -0.4261 0.0990 -0.0707 0.0012 68. (0.00029) RY*( 3) C 3 s( 60.28%)p 0.43( 26.09%)d 0.23( 13.63%) 0.0000 -0.0009 0.6725 -0.3856 0.0430 -0.0045 0.1118 0.0252 0.3917 -0.0116 0.0851 0.0641 0.2116 -0.0122 0.1773 -0.0688 -0.0415 -0.0806 0.1324 -0.0149 -0.0390 0.0153 -0.0234 0.1574 0.0156 0.2622 -0.1266 69. (0.00025) RY*( 4) C 3 s( 3.12%)p25.38( 79.31%)d 5.62( 17.57%) 0.0000 0.0075 0.1226 0.1256 -0.0196 -0.0309 -0.4603 -0.0626 0.0615 -0.0155 -0.3105 0.1559 -0.0476 0.0117 0.6515 0.1423 0.0665 0.1658 -0.0484 0.2431 -0.1357 -0.1509 0.0533 -0.1255 0.0691 -0.1486 0.0124 70. (0.00021) RY*( 5) C 3 s( 4.13%)p20.29( 83.88%)d 2.90( 11.99%) 0.0000 0.0125 0.1954 0.0538 0.0097 -0.0401 -0.6096 0.1587 0.0747 -0.0250 -0.3109 -0.2663 0.1286 0.0156 -0.4883 -0.0359 -0.1004 0.1217 0.0490 -0.0566 0.0956 -0.0388 0.0419 0.2835 -0.0183 -0.0758 -0.0251 71. (0.00016) RY*( 6) C 3 s( 23.32%)p 1.40( 32.66%)d 1.89( 44.02%) 0.0000 0.0041 0.0615 0.4744 0.0662 -0.0212 0.0470 0.3654 -0.0396 -0.0125 0.0301 0.1947 0.0370 -0.0304 0.1706 -0.2999 0.1687 0.2824 -0.1767 -0.3021 -0.1243 0.1687 -0.1601 0.2777 -0.1759 0.2449 0.0184 72. (0.00011) RY*( 7) C 3 s( 33.41%)p 1.05( 35.01%)d 0.95( 31.58%) 0.0000 0.0021 0.3452 0.4634 0.0141 0.0171 0.2106 0.2079 -0.0524 -0.0046 0.0458 0.2519 -0.0712 0.0134 -0.2735 0.2971 -0.1600 -0.0250 -0.0885 0.3453 0.0850 -0.2841 0.2123 -0.1385 0.0346 0.0881 -0.1641 73. (0.00006) RY*( 8) C 3 s( 5.81%)p 9.07( 52.66%)d 7.15( 41.53%) 74. (0.00006) RY*( 9) C 3 s( 0.44%)p84.23( 36.75%)d99.99( 62.81%) 75. (0.00000) RY*(10) C 3 s( 99.24%)p 0.00( 0.24%)d 0.01( 0.52%) 76. (0.00000) RY*(11) C 3 s( 25.39%)p 2.90( 73.56%)d 0.04( 1.04%) 77. (0.00000) RY*(12) C 3 s( 0.58%)p99.99( 96.19%)d 5.56( 3.23%) 78. (0.00000) RY*(13) C 3 s( 7.19%)p 5.87( 42.22%)d 7.04( 50.59%) 79. (0.00000) RY*(14) C 3 s( 3.60%)p 1.64( 5.90%)d25.14( 90.50%) 80. (0.00000) RY*(15) C 3 s( 6.68%)p 7.22( 48.25%)d 6.74( 45.07%) 81. (0.00000) RY*(16) C 3 s( 0.34%)p24.01( 8.14%)d99.99( 91.52%) 82. (0.00001) RY*(17) C 3 s( 0.94%)p 9.71( 9.10%)d96.03( 89.96%) 83. (0.00000) RY*(18) C 3 s( 0.10%)p29.56( 2.83%)d99.99( 97.07%) 84. (0.00000) RY*(19) C 3 s( 2.36%)p41.28( 97.47%)d 0.07( 0.17%) 85. (0.00000) RY*(20) C 3 s( 1.36%)p 1.66( 2.26%)d70.88( 96.38%) 86. (0.00001) RY*(21) C 3 s( 13.50%)p 1.24( 16.79%)d 5.16( 69.71%) 87. (0.00000) RY*(22) C 3 s( 4.85%)p 0.32( 1.55%)d19.31( 93.60%) 88. (0.00109) RY*( 1) H 4 s( 97.37%)p 0.03( 2.63%) -0.0039 0.9868 -0.0044 0.0609 0.1488 0.0209 89. (0.00010) RY*( 2) H 4 s( 53.93%)p 0.85( 46.07%) 0.0106 0.0670 0.7312 0.3667 -0.5710 -0.0113 90. (0.00010) RY*( 3) H 4 s( 2.58%)p37.72( 97.42%) 0.0004 0.0075 0.1605 -0.1283 0.1432 -0.9681 91. (0.00006) RY*( 4) H 4 s( 12.06%)p 7.29( 87.94%) 92. (0.00002) RY*( 5) H 4 s( 34.09%)p 1.93( 65.91%) 93. (0.00100) RY*( 1) H 5 s( 95.32%)p 0.05( 4.68%) -0.0033 0.9763 -0.0005 0.1779 0.0782 -0.0948 94. (0.00011) RY*( 2) H 5 s( 34.41%)p 1.91( 65.59%) 0.0101 -0.0081 0.5864 0.2639 0.3379 0.6871 95. (0.00008) RY*( 3) H 5 s( 0.29%)p99.99( 99.71%) 96. (0.00002) RY*( 4) H 5 s( 38.98%)p 1.57( 61.02%) 97. (0.00003) RY*( 5) H 5 s( 31.03%)p 2.22( 68.97%) 98. (0.00117) RY*( 1) H 6 s( 97.45%)p 0.03( 2.55%) -0.0035 0.9871 -0.0029 0.1545 0.0175 0.0370 99. (0.00011) RY*( 2) H 6 s( 50.19%)p 0.99( 49.81%) 0.0093 0.0347 0.7076 -0.0919 0.3053 -0.6296 100. (0.00009) RY*( 3) H 6 s( 2.99%)p32.49( 97.01%) 101. (0.00005) RY*( 4) H 6 s( 13.87%)p 6.21( 86.13%) 102. (0.00002) RY*( 5) H 6 s( 35.54%)p 1.81( 64.46%) 103. (0.00617) RY*( 1) C 7 s( 0.15%)p99.99( 94.64%)d35.57( 5.22%) 0.0000 0.0032 0.0303 0.0230 0.0027 0.0022 0.5849 0.0108 -0.0203 -0.0223 0.7586 0.0360 0.0035 0.0064 -0.1612 0.0221 -0.0030 -0.0905 0.0905 0.0308 -0.0005 0.0223 0.0160 -0.0571 0.1748 0.0011 -0.0153 104. (0.00131) RY*( 2) C 7 s( 1.29%)p61.30( 79.30%)d15.00( 19.41%) 0.0000 0.0079 0.0669 0.0916 -0.0043 0.0162 0.2544 0.2661 -0.0376 0.0003 -0.0807 0.0737 -0.0731 -0.0323 0.7618 -0.2364 0.0346 -0.1179 0.0741 -0.1067 -0.1948 -0.2102 -0.1234 -0.1166 0.0877 -0.1951 -0.0811 105. (0.00098) RY*( 3) C 7 s( 32.30%)p 0.87( 28.06%)d 1.23( 39.64%) 0.0000 -0.0151 0.5299 0.2046 -0.0087 0.0093 -0.2239 0.3030 0.0418 -0.0440 0.0577 -0.3413 0.0141 -0.0115 -0.1209 -0.0074 -0.0095 -0.2528 -0.1917 -0.0430 0.0292 0.2512 -0.1052 0.1256 0.3218 -0.3114 0.0513 106. (0.00072) RY*( 4) C 7 s( 20.24%)p 3.44( 69.69%)d 0.50( 10.07%) 0.0000 0.0132 -0.0109 0.4488 -0.0271 0.0302 0.3740 0.4008 -0.2430 -0.0044 -0.3771 0.2131 -0.1921 0.0077 -0.2506 0.2072 -0.0787 -0.1578 0.0585 0.0271 0.1221 0.0077 0.1088 0.1064 -0.1179 0.1399 0.0056 107. (0.00045) RY*( 5) C 7 s( 17.65%)p 3.09( 54.48%)d 1.58( 27.87%) 0.0000 0.0025 0.1734 0.3826 0.0113 -0.0162 0.3570 -0.5230 0.0525 -0.0144 -0.1707 -0.2911 -0.0798 -0.0088 0.0322 -0.1280 -0.0531 0.3856 -0.0127 0.0777 -0.0763 0.0742 -0.0776 0.2125 -0.1241 -0.2031 0.0683 108. (0.00022) RY*( 6) C 7 s( 32.01%)p 1.71( 54.68%)d 0.42( 13.31%) 0.0000 -0.0120 -0.2175 0.5219 0.0164 -0.0282 -0.4372 0.1586 0.1686 0.0209 0.4060 0.0589 -0.3453 0.0056 0.1078 -0.0088 -0.0399 0.2389 0.0794 0.0713 0.0610 -0.1581 0.0183 0.1659 -0.0828 0.0099 -0.0325 109. (0.00017) RY*( 7) C 7 s( 25.70%)p 1.39( 35.80%)d 1.50( 38.50%) 0.0000 0.0055 0.3594 0.3530 0.0567 -0.0028 -0.0849 -0.2973 0.2868 0.0121 -0.0717 0.3923 0.1243 -0.0060 -0.0445 0.0513 0.0284 -0.0558 0.0094 -0.0459 0.0629 -0.1535 0.0712 -0.5234 0.2239 0.1517 -0.0016 110. (0.00012) RY*( 8) C 7 s( 5.37%)p 4.96( 26.65%)d12.65( 67.97%) 0.0000 -0.0028 0.2312 -0.0163 -0.0044 -0.0041 -0.0401 0.0826 -0.2468 0.0038 0.0425 -0.0133 0.2741 -0.0258 -0.2603 -0.2151 0.0731 0.1532 -0.0702 -0.1580 -0.0311 -0.7316 0.1572 0.2030 -0.0546 -0.0994 -0.1062 111. (0.00006) RY*( 9) C 7 s( 3.10%)p24.44( 75.68%)d 6.85( 21.23%) 112. (0.00005) RY*(10) C 7 s( 20.30%)p 1.10( 22.42%)d 2.82( 57.27%) 113. (0.00003) RY*(11) C 7 s( 10.29%)p 3.90( 40.15%)d 4.82( 49.56%) 114. (0.00003) RY*(12) C 7 s( 3.91%)p 5.71( 22.34%)d18.85( 73.75%) 115. (0.00000) RY*(13) C 7 s( 21.54%)p 3.38( 72.78%)d 0.26( 5.68%) 116. (0.00001) RY*(14) C 7 s( 1.23%)p 8.60( 10.55%)d71.91( 88.22%) 117. (0.00000) RY*(15) C 7 s( 0.09%)p32.54( 2.79%)d99.99( 97.13%) 118. (0.00000) RY*(16) C 7 s( 91.77%)p 0.04( 3.80%)d 0.05( 4.43%) 119. (0.00000) RY*(17) C 7 s( 2.71%)p32.98( 89.49%)d 2.87( 7.80%) 120. (0.00000) RY*(18) C 7 s( 0.19%)p33.96( 6.39%)d99.99( 93.42%) 121. (0.00000) RY*(19) C 7 s( 1.29%)p63.88( 82.59%)d12.46( 16.11%) 122. (0.00000) RY*(20) C 7 s( 4.98%)p 2.39( 11.93%)d16.67( 83.08%) 123. (0.00000) RY*(21) C 7 s( 2.94%)p 4.78( 14.08%)d28.18( 82.97%) 124. (0.00000) RY*(22) C 7 s( 0.88%)p 3.27( 2.89%)d99.99( 96.23%) 125. (0.00300) RY*( 1) C 8 s( 10.81%)p 8.01( 86.54%)d 0.25( 2.66%) 0.0000 0.0135 0.3271 0.0296 -0.0013 -0.0061 0.6857 0.0373 0.0114 0.0228 -0.6106 0.0569 0.0183 0.0073 -0.1264 0.0251 -0.0003 0.0009 -0.0807 -0.0110 -0.0158 0.0278 -0.0304 -0.0293 0.1127 -0.0665 -0.0007 126. (0.00128) RY*( 2) C 8 s( 0.35%)p99.99( 87.22%)d35.41( 12.43%) 0.0000 0.0003 -0.0267 0.0526 0.0055 -0.0034 -0.0794 -0.0678 0.0127 0.0019 -0.2720 0.0825 0.0036 -0.0190 0.8635 -0.1635 0.0869 0.0255 -0.0738 -0.0370 0.2490 0.1578 0.1184 -0.0178 0.0647 0.0677 0.0825 127. (0.00041) RY*( 3) C 8 s( 30.10%)p 2.02( 60.73%)d 0.30( 9.17%) 0.0000 -0.0015 -0.1067 0.5374 -0.0271 -0.0116 -0.2838 -0.2687 0.4005 -0.0116 -0.3262 -0.1995 0.3301 -0.0026 -0.1776 -0.0087 0.0843 0.2488 -0.0148 0.0410 -0.0347 0.0425 -0.0641 -0.1192 -0.0655 -0.0372 0.0301 128. (0.00034) RY*( 4) C 8 s( 19.01%)p 3.00( 57.11%)d 1.26( 23.88%) 0.0000 0.0114 0.3200 0.2957 0.0111 0.0271 0.3742 -0.1025 -0.0381 -0.0065 0.4168 -0.4470 0.0394 -0.0037 0.1691 -0.1174 0.0296 0.2028 0.1074 0.0719 0.0412 -0.1196 0.1177 0.0558 -0.2041 0.3105 -0.0994 129. (0.00019) RY*( 5) C 8 s( 25.92%)p 2.27( 58.91%)d 0.59( 15.17%) 0.0000 0.0045 0.2311 0.4525 0.0330 0.0064 0.0776 -0.3836 -0.1545 0.0170 0.2912 0.5547 -0.0517 -0.0028 0.0060 0.1286 -0.0030 -0.1328 0.0458 -0.0843 0.0375 0.2174 -0.1442 0.0276 -0.0193 -0.2153 0.0887 130. (0.00008) RY*( 6) C 8 s( 1.71%)p26.15( 44.78%)d31.25( 53.51%) 131. (0.00004) RY*( 7) C 8 s( 13.21%)p 2.39( 31.57%)d 4.18( 55.22%) 132. (0.00000) RY*( 8) C 8 s( 28.11%)p 2.48( 69.59%)d 0.08( 2.30%) 133. (0.00001) RY*( 9) C 8 s( 11.81%)p 4.34( 51.20%)d 3.13( 37.00%) 134. (0.00000) RY*(10) C 8 s( 4.99%)p13.71( 68.46%)d 5.32( 26.55%) 135. (0.00001) RY*(11) C 8 s( 4.57%)p17.07( 77.99%)d 3.82( 17.44%) 136. (0.00000) RY*(12) C 8 s( 0.21%)p99.99( 99.49%)d 1.45( 0.30%) 137. (0.00000) RY*(13) C 8 s( 8.81%)p 2.69( 23.69%)d 7.66( 67.50%) 138. (0.00000) RY*(14) C 8 s( 12.22%)p 0.68( 8.30%)d 6.50( 79.48%) 139. (0.00001) RY*(15) C 8 s( 0.04%)p57.42( 2.18%)d99.99( 97.78%) 140. (0.00000) RY*(16) C 8 s( 0.52%)p18.78( 9.69%)d99.99( 89.79%) 141. (0.00000) RY*(17) C 8 s( 0.64%)p12.23( 7.86%)d99.99( 91.50%) 142. (0.00000) RY*(18) C 8 s( 0.91%)p 5.82( 5.29%)d99.99( 93.80%) 143. (0.00000) RY*(19) C 8 s( 10.58%)p 2.36( 24.99%)d 6.09( 64.43%) 144. (0.00001) RY*(20) C 8 s( 16.05%)p 0.62( 9.98%)d 4.61( 73.97%) 145. (0.00000) RY*(21) C 8 s( 99.04%)p 0.01( 0.66%)d 0.00( 0.31%) 146. (0.00000) RY*(22) C 8 s( 0.43%)p34.19( 14.65%)d99.99( 84.92%) 147. (0.00027) RY*( 1) H 9 s( 86.60%)p 0.15( 13.40%) -0.0067 0.9303 -0.0215 -0.3572 0.0786 0.0132 148. (0.00009) RY*( 2) H 9 s( 50.14%)p 0.99( 49.86%) 149. (0.00009) RY*( 3) H 9 s( 1.03%)p96.03( 98.97%) 150. (0.00004) RY*( 4) H 9 s( 38.92%)p 1.57( 61.08%) 151. (0.00001) RY*( 5) H 9 s( 23.35%)p 3.28( 76.65%) 152. (0.00055) RY*( 1) H 10 s( 97.51%)p 0.03( 2.49%) -0.0036 0.9875 -0.0058 0.0150 -0.1319 0.0853 153. (0.00012) RY*( 2) H 10 s( 58.37%)p 0.71( 41.63%) 0.0026 0.0301 0.7634 -0.2200 -0.2028 -0.5716 154. (0.00009) RY*( 3) H 10 s( 0.64%)p99.99( 99.36%) 155. (0.00006) RY*( 4) H 10 s( 19.93%)p 4.02( 80.07%) 156. (0.00003) RY*( 5) H 10 s( 23.59%)p 3.24( 76.41%) 157. (0.00062) RY*( 1) H 11 s( 97.08%)p 0.03( 2.92%) -0.0041 0.9853 -0.0038 -0.0266 -0.0902 -0.1428 158. (0.00011) RY*( 2) H 11 s( 55.59%)p 0.80( 44.41%) 0.0034 0.0179 0.7454 -0.3083 -0.4131 0.4223 159. (0.00009) RY*( 3) H 11 s( 0.12%)p99.99( 99.88%) 160. (0.00005) RY*( 4) H 11 s( 19.90%)p 4.02( 80.10%) 161. (0.00003) RY*( 5) H 11 s( 27.35%)p 2.66( 72.65%) 162. (0.00114) RY*( 1) H 12 s( 97.56%)p 0.03( 2.44%) -0.0044 0.9877 0.0001 -0.0424 0.1504 -0.0041 163. (0.00013) RY*( 2) H 12 s( 58.64%)p 0.71( 41.36%) 0.0043 -0.0049 0.7657 0.0035 0.0505 0.6411 164. (0.00008) RY*( 3) H 12 s( 0.99%)p99.66( 99.01%) 165. (0.00005) RY*( 4) H 12 s( 2.54%)p38.36( 97.46%) 166. (0.00004) RY*( 5) H 12 s( 40.31%)p 1.48( 59.69%) 167. (0.00119) RY*( 1) H 13 s( 96.89%)p 0.03( 3.11%) -0.0043 0.9843 0.0023 -0.0612 0.1422 0.0846 168. (0.00012) RY*( 2) H 13 s( 42.23%)p 1.37( 57.77%) 0.0044 -0.0383 0.6487 -0.1861 0.4980 -0.5432 169. (0.00010) RY*( 3) H 13 s( 1.92%)p51.11( 98.08%) 170. (0.00004) RY*( 4) H 13 s( 9.37%)p 9.67( 90.63%) 171. (0.00003) RY*( 5) H 13 s( 49.63%)p 1.01( 50.37%) 172. (0.00088) RY*( 1) H 14 s( 97.89%)p 0.02( 2.11%) -0.0033 0.9894 -0.0009 -0.0720 -0.1153 -0.0508 173. (0.00010) RY*( 2) H 14 s( 35.54%)p 1.81( 64.46%) 174. (0.00008) RY*( 3) H 14 s( 3.84%)p25.07( 96.16%) 175. (0.00005) RY*( 4) H 14 s( 9.23%)p 9.84( 90.77%) 176. (0.00004) RY*( 5) H 14 s( 53.54%)p 0.87( 46.46%) 177. (0.00091) RY*( 1) H 15 s( 95.98%)p 0.04( 4.02%) -0.0033 0.9797 -0.0007 -0.0514 -0.1757 0.0817 178. (0.00009) RY*( 2) H 15 s( 0.79%)p99.99( 99.21%) 179. (0.00010) RY*( 3) H 15 s( 34.84%)p 1.87( 65.16%) 180. (0.00003) RY*( 4) H 15 s( 9.74%)p 9.27( 90.26%) 181. (0.00004) RY*( 5) H 15 s( 58.68%)p 0.70( 41.32%) 182. (0.00116) RY*( 1) H 16 s( 97.85%)p 0.02( 2.15%) -0.0037 0.9892 -0.0040 0.0879 -0.1165 -0.0150 183. (0.00010) RY*( 2) H 16 s( 58.52%)p 0.71( 41.48%) 0.0114 0.0748 0.7612 -0.6302 0.1329 0.0011 184. (0.00009) RY*( 3) H 16 s( 0.80%)p99.99( 99.20%) 185. (0.00006) RY*( 4) H 16 s( 3.30%)p29.30( 96.70%) 186. (0.00003) RY*( 5) H 16 s( 39.57%)p 1.53( 60.43%) 187. (0.01633) BD*( 1) C 1 - C 2 ( 49.92%) 0.7065* C 1 s( 30.91%)p 2.22( 68.61%)d 0.02( 0.48%) 0.0003 0.5556 0.0218 -0.0019 -0.0001 -0.0260 0.0118 -0.0004 -0.0016 -0.8272 0.0184 0.0125 0.0014 0.0237 -0.0047 0.0011 0.0010 0.0034 -0.0011 -0.0024 0.0010 -0.0005 -0.0001 -0.0605 0.0014 -0.0327 0.0005 ( 50.08%) -0.7077* C 2 s( 32.85%)p 2.04( 67.03%)d 0.00( 0.11%) 0.0000 0.5732 -0.0038 -0.0018 0.0001 -0.0003 -0.0089 -0.0023 0.0001 0.8185 0.0105 -0.0039 -0.0010 0.0138 0.0001 0.0009 0.0004 -0.0024 0.0015 -0.0020 0.0017 0.0007 0.0001 -0.0271 -0.0064 -0.0179 0.0013 188. (0.00531) BD*( 1) C 1 - H 14 ( 37.61%) 0.6133* C 1 s( 22.99%)p 3.34( 76.75%)d 0.01( 0.27%) 0.0003 -0.4794 0.0058 -0.0012 0.0000 -0.5637 -0.0133 0.0026 0.0010 -0.3187 0.0207 -0.0057 -0.0001 -0.5894 -0.0056 -0.0011 -0.0020 -0.0108 -0.0036 -0.0438 -0.0005 0.0000 -0.0058 -0.0222 -0.0007 -0.0091 -0.0016 ( 62.39%) -0.7899* H 14 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0008 -0.0001 0.0135 0.0085 0.0114 189. (0.00320) BD*( 1) C 1 - H 15 ( 37.45%) 0.6120* C 1 s( 20.87%)p 3.78( 78.82%)d 0.01( 0.31%) 0.0003 -0.4567 0.0094 -0.0001 0.0004 -0.2882 -0.0079 0.0005 0.0006 -0.2724 0.0227 -0.0033 0.0000 0.7939 0.0085 0.0002 0.0011 -0.0038 -0.0017 0.0332 -0.0009 -0.0043 0.0072 -0.0057 -0.0014 -0.0429 -0.0010 ( 62.55%) -0.7909* H 15 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0001 0.0071 0.0078 -0.0161 190. (0.00555) BD*( 1) C 1 - H 16 ( 38.44%) 0.6200* C 1 s( 25.22%)p 2.96( 74.56%)d 0.01( 0.22%) 0.0002 -0.5021 0.0051 -0.0008 -0.0004 0.7716 0.0189 0.0038 -0.0003 -0.3630 0.0179 -0.0096 0.0000 -0.1331 -0.0017 -0.0007 -0.0003 0.0179 0.0053 0.0111 0.0015 0.0008 -0.0019 -0.0346 -0.0024 0.0235 0.0006 ( 61.56%) -0.7846* H 16 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0011 -0.0004 -0.0166 0.0097 0.0018 191. (0.01305) BD*( 1) C 2 - C 3 ( 49.89%) 0.7064* C 2 s( 33.09%)p 2.02( 66.79%)d 0.00( 0.13%) 0.0000 -0.5752 -0.0024 -0.0002 0.0001 0.7109 0.0054 -0.0016 -0.0001 0.4030 0.0005 -0.0018 0.0000 -0.0046 0.0005 0.0016 0.0000 -0.0247 -0.0042 0.0004 0.0003 -0.0004 0.0008 -0.0136 -0.0030 0.0205 -0.0032 ( 50.11%) -0.7079* C 3 s( 31.06%)p 2.20( 68.49%)d 0.01( 0.45%) -0.0004 -0.5567 -0.0260 -0.0009 0.0004 -0.7258 0.0183 0.0099 0.0021 -0.3870 0.0078 0.0069 0.0021 0.0882 -0.0075 0.0013 0.0019 -0.0496 0.0009 0.0067 -0.0003 0.0021 0.0004 -0.0328 0.0015 0.0298 0.0002 192. (0.02306) BD*( 1) C 2 - C 7 ( 50.42%) 0.7101* C 2 s( 33.95%)p 1.94( 65.94%)d 0.00( 0.11%) 0.0001 0.5826 -0.0001 0.0016 0.0000 0.7023 -0.0010 -0.0078 -0.0005 -0.4074 -0.0083 0.0018 0.0005 -0.0102 0.0006 0.0014 -0.0003 -0.0240 -0.0042 -0.0018 0.0000 0.0005 0.0002 0.0146 0.0024 -0.0168 0.0001 ( 49.58%) -0.7041* C 7 s( 29.31%)p 2.40( 70.29%)d 0.01( 0.40%) 0.0003 0.5412 0.0156 -0.0018 -0.0010 -0.6903 0.0147 0.0086 0.0059 0.4638 -0.0054 -0.0023 0.0021 0.1040 -0.0076 0.0003 0.0025 -0.0508 0.0000 -0.0064 -0.0006 0.0069 -0.0013 0.0200 0.0010 -0.0303 0.0016 193. (0.00566) BD*( 1) C 3 - H 4 ( 38.41%) 0.6198* C 3 s( 25.10%)p 2.98( 74.68%)d 0.01( 0.23%) -0.0002 0.5009 -0.0058 0.0001 0.0003 0.0408 0.0252 -0.0072 -0.0004 -0.8386 -0.0075 -0.0055 -0.0002 -0.2028 -0.0026 -0.0005 -0.0009 -0.0192 0.0013 -0.0087 0.0016 0.0155 0.0025 -0.0332 -0.0053 -0.0206 -0.0002 ( 61.59%) -0.7848* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0010 0.0004 0.0004 0.0193 0.0033 194. (0.00319) BD*( 1) C 3 - H 5 ( 37.56%) 0.6128* C 3 s( 20.23%)p 3.93( 79.45%)d 0.02( 0.32%) 0.0003 -0.4496 0.0119 0.0014 0.0004 0.2653 -0.0186 0.0030 0.0005 -0.0500 -0.0160 0.0014 0.0009 -0.8491 -0.0078 0.0004 -0.0008 0.0000 0.0029 0.0004 0.0057 -0.0246 0.0043 -0.0008 0.0006 -0.0499 -0.0012 ( 62.44%) -0.7902* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0001 -0.0002 -0.0083 0.0004 0.0178 195. (0.00528) BD*( 1) C 3 - H 6 ( 37.93%) 0.6159* C 3 s( 23.63%)p 3.22( 76.13%)d 0.01( 0.24%) -0.0002 0.4860 -0.0078 0.0005 0.0002 -0.6278 0.0085 -0.0063 -0.0005 0.3749 0.0246 -0.0034 -0.0005 -0.4752 -0.0060 -0.0004 -0.0018 -0.0304 -0.0027 0.0204 0.0049 -0.0323 0.0018 0.0000 0.0031 -0.0028 0.0014 ( 62.07%) -0.7878* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0010 0.0003 0.0154 -0.0085 0.0088 196. (0.00663) BD*( 1) C 7 - C 8 ( 46.18%) 0.6796* C 7 s( 30.99%)p 2.22( 68.84%)d 0.01( 0.16%) 0.0001 -0.5564 -0.0194 0.0013 -0.0007 -0.7186 0.0197 0.0068 0.0018 -0.3947 -0.0230 0.0105 0.0012 -0.1231 0.0030 0.0024 -0.0007 -0.0308 -0.0034 -0.0060 -0.0014 -0.0101 0.0012 -0.0056 -0.0038 0.0220 -0.0017 ( 53.82%) -0.7336* C 8 s( 28.23%)p 2.53( 71.53%)d 0.01( 0.23%) -0.0002 -0.5310 -0.0184 0.0035 0.0000 0.7467 -0.0052 -0.0182 -0.0034 0.3779 -0.0213 -0.0065 0.0015 0.1186 -0.0053 -0.0023 0.0007 -0.0302 -0.0004 -0.0092 -0.0001 -0.0055 0.0005 -0.0263 0.0010 0.0247 -0.0015 197. (0.01387) BD*( 1) C 7 - H 12 ( 37.97%) 0.6162* C 7 s( 21.64%)p 3.61( 78.12%)d 0.01( 0.24%) -0.0003 0.4649 -0.0160 0.0019 0.0003 -0.0487 -0.0172 0.0038 0.0027 -0.7237 -0.0068 -0.0081 -0.0018 0.5045 0.0133 0.0032 0.0026 0.0185 -0.0019 -0.0191 0.0034 -0.0333 -0.0033 -0.0235 -0.0047 0.0014 0.0008 ( 62.03%) -0.7876* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0018 0.0001 0.0026 0.0183 -0.0082 198. (0.01238) BD*( 1) C 7 - H 13 ( 37.86%) 0.6153* C 7 s( 18.10%)p 4.51( 81.57%)d 0.02( 0.32%) -0.0004 0.4250 -0.0201 0.0018 -0.0002 -0.0099 -0.0179 0.0003 0.0020 -0.3165 0.0074 -0.0028 -0.0007 -0.8455 -0.0129 -0.0050 -0.0024 0.0035 0.0010 0.0294 -0.0058 0.0155 0.0033 -0.0006 -0.0031 0.0453 0.0015 ( 62.14%) -0.7883* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0014 -0.0001 0.0005 0.0106 0.0176 199. (0.00302) BD*( 1) C 8 - H 9 ( 39.11%) 0.6253* C 8 s( 24.02%)p 3.15( 75.77%)d 0.01( 0.21%) 0.0001 -0.4901 0.0013 -0.0022 -0.0003 -0.6521 0.0049 -0.0071 -0.0006 0.5608 0.0188 0.0041 0.0004 0.1325 0.0049 0.0009 0.0003 0.0354 0.0035 0.0087 0.0010 -0.0117 0.0016 0.0037 -0.0027 0.0241 -0.0020 ( 60.89%) -0.7803* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0001 -0.0002 0.0165 -0.0111 -0.0023 200. (0.00457) BD*( 1) C 8 - H 10 ( 40.42%) 0.6358* C 8 s( 23.95%)p 3.17( 75.82%)d 0.01( 0.23%) 0.0000 -0.4893 0.0063 0.0002 0.0002 -0.0957 0.0220 -0.0027 -0.0008 -0.6681 0.0004 -0.0009 0.0003 0.5497 0.0069 0.0021 0.0014 0.0011 -0.0024 -0.0042 0.0056 0.0421 0.0001 0.0214 0.0020 -0.0065 -0.0003 ( 59.58%) -0.7719* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0006 0.0000 0.0063 0.0154 -0.0125 201. (0.00500) BD*( 1) C 8 - H 11 ( 40.28%) 0.6347* C 8 s( 23.77%)p 3.20( 75.99%)d 0.01( 0.23%) 0.0000 -0.4875 0.0075 -0.0006 0.0000 -0.0616 0.0229 0.0003 0.0005 -0.3044 0.0026 -0.0004 0.0004 -0.8142 -0.0047 -0.0031 -0.0012 -0.0005 0.0009 0.0064 -0.0053 -0.0258 -0.0004 0.0021 0.0019 -0.0400 -0.0010 ( 59.72%) -0.7728* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0008 -0.0001 0.0049 0.0066 0.0184 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 89.8 269.5 88.5 268.8 1.5 88.9 90.8 1.8 2. BD ( 1) C 1 - H 14 49.6 26.9 47.3 27.9 2.4 -- -- -- 3. BD ( 1) C 1 - H 15 153.5 37.3 154.2 40.6 1.6 -- -- -- 4. BD ( 1) C 1 - H 16 81.9 155.2 81.1 155.9 1.0 -- -- -- 5. BD ( 1) C 2 - C 3 87.0 209.1 89.8 209.3 2.8 96.1 28.0 3.3 6. BD ( 1) C 2 - C 7 93.8 328.4 90.6 329.2 3.3 83.0 145.3 4.5 7. BD ( 1) C 3 - H 4 102.3 273.6 103.6 273.9 1.3 -- -- -- 8. BD ( 1) C 3 - H 5 16.4 159.9 16.8 165.7 1.7 -- -- -- 9. BD ( 1) C 3 - H 6 121.1 147.1 123.1 147.7 2.1 -- -- -- 10. BD ( 1) C 7 - C 8 82.0 28.1 81.6 30.5 2.3 97.9 206.0 2.1 11. BD ( 1) C 7 - H 12 57.6 263.1 54.8 265.4 3.3 -- -- -- 12. BD ( 1) C 7 - H 13 159.2 256.9 160.1 265.3 3.1 -- -- -- 13. BD ( 1) C 8 - H 9 98.8 319.3 99.0 318.3 1.0 -- -- -- 14. BD ( 1) C 8 - H 10 129.4 81.0 129.8 83.4 1.9 -- -- -- 15. BD ( 1) C 8 - H 11 20.6 77.2 20.3 82.8 2.0 -- -- -- 21. LP*( 1) C 2 -- -- 178.2 156.4 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 44. RY*( 1) C 2 0.85 1.87 0.036 1. BD ( 1) C 1 - C 2 / 66. RY*( 1) C 3 2.79 1.89 0.065 1. BD ( 1) C 1 - C 2 /103. RY*( 1) C 7 3.00 1.96 0.069 1. BD ( 1) C 1 - C 2 /125. RY*( 1) C 8 0.63 2.00 0.032 1. BD ( 1) C 1 - C 2 /188. BD*( 1) C 1 - H 14 0.67 1.55 0.029 1. BD ( 1) C 1 - C 2 /189. BD*( 1) C 1 - H 15 0.60 1.53 0.027 1. BD ( 1) C 1 - C 2 /190. BD*( 1) C 1 - H 16 0.68 1.57 0.029 1. BD ( 1) C 1 - C 2 /193. BD*( 1) C 3 - H 4 2.10 1.57 0.051 1. BD ( 1) C 1 - C 2 /197. BD*( 1) C 7 - H 12 1.71 1.55 0.046 2. BD ( 1) C 1 - H 14 / 21. LP*( 1) C 2 11.28 0.71 0.086 2. BD ( 1) C 1 - H 14 / 44. RY*( 1) C 2 1.58 1.62 0.046 2. BD ( 1) C 1 - H 14 /191. BD*( 1) C 2 - C 3 4.22 1.37 0.068 3. BD ( 1) C 1 - H 15 / 21. LP*( 1) C 2 23.81 0.70 0.123 3. BD ( 1) C 1 - H 15 / 44. RY*( 1) C 2 1.63 1.60 0.046 3. BD ( 1) C 1 - H 15 /191. BD*( 1) C 2 - C 3 2.34 1.36 0.051 4. BD ( 1) C 1 - H 16 / 44. RY*( 1) C 2 1.79 1.63 0.048 4. BD ( 1) C 1 - H 16 /187. BD*( 1) C 1 - C 2 0.53 1.38 0.024 4. BD ( 1) C 1 - H 16 /192. BD*( 1) C 2 - C 7 6.26 1.40 0.084 5. BD ( 1) C 2 - C 3 / 22. RY*( 1) C 1 2.00 1.94 0.056 5. BD ( 1) C 2 - C 3 / 93. RY*( 1) H 5 0.62 2.12 0.032 5. BD ( 1) C 2 - C 3 /103. RY*( 1) C 7 2.88 1.96 0.067 5. BD ( 1) C 2 - C 3 /188. BD*( 1) C 1 - H 14 1.32 1.55 0.040 5. BD ( 1) C 2 - C 3 /189. BD*( 1) C 1 - H 15 0.50 1.53 0.025 5. BD ( 1) C 2 - C 3 /190. BD*( 1) C 1 - H 16 0.58 1.57 0.027 5. BD ( 1) C 2 - C 3 /192. BD*( 1) C 2 - C 7 0.53 1.64 0.026 5. BD ( 1) C 2 - C 3 /193. BD*( 1) C 3 - H 4 0.67 1.57 0.029 5. BD ( 1) C 2 - C 3 /194. BD*( 1) C 3 - H 5 0.54 1.52 0.026 5. BD ( 1) C 2 - C 3 /195. BD*( 1) C 3 - H 6 0.65 1.56 0.029 5. BD ( 1) C 2 - C 3 /196. BD*( 1) C 7 - C 8 2.73 1.59 0.059 6. BD ( 1) C 2 - C 7 / 22. RY*( 1) C 1 2.64 1.94 0.064 6. BD ( 1) C 2 - C 7 / 66. RY*( 1) C 3 3.02 1.89 0.068 6. BD ( 1) C 2 - C 7 /125. RY*( 1) C 8 1.17 1.99 0.043 6. BD ( 1) C 2 - C 7 /167. RY*( 1) H 13 0.63 2.13 0.033 6. BD ( 1) C 2 - C 7 /190. BD*( 1) C 1 - H 16 1.95 1.57 0.049 6. BD ( 1) C 2 - C 7 /195. BD*( 1) C 3 - H 6 1.49 1.55 0.043 6. BD ( 1) C 2 - C 7 /196. BD*( 1) C 7 - C 8 1.63 1.59 0.045 6. BD ( 1) C 2 - C 7 /197. BD*( 1) C 7 - H 12 0.56 1.55 0.026 6. BD ( 1) C 2 - C 7 /199. BD*( 1) C 8 - H 9 0.60 1.62 0.028 7. BD ( 1) C 3 - H 4 / 21. LP*( 1) C 2 0.88 0.72 0.024 7. BD ( 1) C 3 - H 4 / 45. RY*( 2) C 2 1.00 1.63 0.036 7. BD ( 1) C 3 - H 4 / 46. RY*( 3) C 2 0.59 2.52 0.035 7. BD ( 1) C 3 - H 4 /187. BD*( 1) C 1 - C 2 6.20 1.38 0.083 8. BD ( 1) C 3 - H 5 / 21. LP*( 1) C 2 29.89 0.69 0.136 8. BD ( 1) C 3 - H 5 / 44. RY*( 1) C 2 0.73 1.60 0.031 8. BD ( 1) C 3 - H 5 / 45. RY*( 2) C 2 0.63 1.59 0.029 8. BD ( 1) C 3 - H 5 /192. BD*( 1) C 2 - C 7 1.43 1.36 0.040 9. BD ( 1) C 3 - H 6 / 21. LP*( 1) C 2 6.83 0.72 0.067 9. BD ( 1) C 3 - H 6 / 44. RY*( 1) C 2 0.94 1.62 0.035 9. BD ( 1) C 3 - H 6 / 45. RY*( 2) C 2 0.83 1.62 0.033 9. BD ( 1) C 3 - H 6 /192. BD*( 1) C 2 - C 7 4.69 1.39 0.072 10. BD ( 1) C 7 - C 8 / 44. RY*( 1) C 2 1.84 1.75 0.051 10. BD ( 1) C 7 - C 8 /191. BD*( 1) C 2 - C 3 4.00 1.50 0.069 10. BD ( 1) C 7 - C 8 /192. BD*( 1) C 2 - C 7 2.11 1.51 0.051 10. BD ( 1) C 7 - C 8 /197. BD*( 1) C 7 - H 12 0.83 1.43 0.031 10. BD ( 1) C 7 - C 8 /198. BD*( 1) C 7 - H 13 0.95 1.39 0.032 11. BD ( 1) C 7 - H 12 / 21. LP*( 1) C 2 8.88 0.70 0.075 11. BD ( 1) C 7 - H 12 / 45. RY*( 2) C 2 2.16 1.60 0.053 11. BD ( 1) C 7 - H 12 /187. BD*( 1) C 1 - C 2 5.27 1.35 0.076 11. BD ( 1) C 7 - H 12 /200. BD*( 1) C 8 - H 10 2.71 1.34 0.054 12. BD ( 1) C 7 - H 13 / 21. LP*( 1) C 2 34.00 0.67 0.142 12. BD ( 1) C 7 - H 13 / 45. RY*( 2) C 2 1.51 1.57 0.044 12. BD ( 1) C 7 - H 13 /126. RY*( 2) C 8 0.79 1.75 0.034 12. BD ( 1) C 7 - H 13 /187. BD*( 1) C 1 - C 2 2.13 1.33 0.048 12. BD ( 1) C 7 - H 13 /201. BD*( 1) C 8 - H 11 3.08 1.31 0.058 13. BD ( 1) C 8 - H 9 /192. BD*( 1) C 2 - C 7 5.39 1.34 0.076 13. BD ( 1) C 8 - H 9 /197. BD*( 1) C 7 - H 12 0.54 1.26 0.023 13. BD ( 1) C 8 - H 9 /198. BD*( 1) C 7 - H 13 0.52 1.22 0.022 14. BD ( 1) C 8 - H 10 /104. RY*( 2) C 7 0.87 1.88 0.036 14. BD ( 1) C 8 - H 10 /197. BD*( 1) C 7 - H 12 4.13 1.27 0.065 15. BD ( 1) C 8 - H 11 /106. RY*( 4) C 7 0.78 2.29 0.038 15. BD ( 1) C 8 - H 11 /198. BD*( 1) C 7 - H 13 4.24 1.22 0.064 16. CR ( 1) C 1 / 44. RY*( 1) C 2 3.24 12.01 0.176 16. CR ( 1) C 1 /191. BD*( 1) C 2 - C 3 0.68 11.77 0.080 16. CR ( 1) C 1 /192. BD*( 1) C 2 - C 7 0.64 11.78 0.078 17. CR ( 1) C 2 / 23. RY*( 2) C 1 0.84 12.45 0.091 17. CR ( 1) C 2 / 69. RY*( 4) C 3 0.56 12.02 0.073 17. CR ( 1) C 2 / 70. RY*( 5) C 3 0.81 12.20 0.089 17. CR ( 1) C 2 /106. RY*( 4) C 7 0.57 12.85 0.076 17. CR ( 1) C 2 /108. RY*( 6) C 7 0.78 12.74 0.089 18. CR ( 1) C 3 / 44. RY*( 1) C 2 1.30 12.02 0.112 18. CR ( 1) C 3 / 45. RY*( 2) C 2 1.72 12.01 0.128 18. CR ( 1) C 3 /187. BD*( 1) C 1 - C 2 0.67 11.77 0.079 18. CR ( 1) C 3 /192. BD*( 1) C 2 - C 7 0.69 11.78 0.081 19. CR ( 1) C 7 / 45. RY*( 2) C 2 2.51 12.02 0.155 19. CR ( 1) C 7 /187. BD*( 1) C 1 - C 2 0.76 11.77 0.085 19. CR ( 1) C 7 /191. BD*( 1) C 2 - C 3 0.60 11.78 0.076 20. CR ( 1) C 8 /103. RY*( 1) C 7 0.63 12.07 0.078 21. LP*( 1) C 2 / 63. RY*( 20) C 2 0.95 0.87 0.065 21. LP*( 1) C 2 /188. BD*( 1) C 1 - H 14 1.60 0.59 0.069 21. LP*( 1) C 2 /189. BD*( 1) C 1 - H 15 2.34 0.56 0.082 21. LP*( 1) C 2 /194. BD*( 1) C 3 - H 5 2.41 0.55 0.082 21. LP*( 1) C 2 /195. BD*( 1) C 3 - H 6 1.23 0.59 0.060 21. LP*( 1) C 2 /197. BD*( 1) C 7 - H 12 1.46 0.59 0.065 21. LP*( 1) C 2 /198. BD*( 1) C 7 - H 13 2.37 0.55 0.080 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H11) 1. BD ( 1) C 1 - C 2 1.98323 -1.12928 103(v),66(v),193(v),197(v) 44(g),190(g),188(g),125(r) 189(g) 2. BD ( 1) C 1 - H 14 1.95696 -0.87422 21(v),191(v),44(v) 3. BD ( 1) C 1 - H 15 1.93102 -0.85995 21(v),191(v),44(v) 4. BD ( 1) C 1 - H 16 1.98688 -0.88867 192(v),44(v),187(g),21(v) 5. BD ( 1) C 2 - C 3 1.98397 -1.12897 103(v),196(v),22(v),188(v) 193(g),195(g),93(v),190(v) 194(g),192(g),189(v) 6. BD ( 1) C 2 - C 7 1.98091 -1.12493 66(v),22(v),190(v),196(g) 195(v),125(v),167(v),199(v) 197(g) 7. BD ( 1) C 3 - H 4 1.98432 -0.88845 187(v),21(v),45(v),46(v) 8. BD ( 1) C 3 - H 5 1.92082 -0.85436 21(v),192(v),44(v),45(v) 9. BD ( 1) C 3 - H 6 1.96720 -0.87943 21(v),192(v),44(v),45(v) 10. BD ( 1) C 7 - C 8 1.98834 -1.00510 191(v),192(g),44(v),198(g) 197(g) 11. BD ( 1) C 7 - H 12 1.95394 -0.85999 21(v),187(v),200(v),45(v) 12. BD ( 1) C 7 - H 13 1.90387 -0.83289 21(v),201(v),187(v),45(v) 126(v) 13. BD ( 1) C 8 - H 9 1.98759 -0.83551 192(v),197(v),198(v) 14. BD ( 1) C 8 - H 10 1.98940 -0.84449 197(v),104(v) 15. BD ( 1) C 8 - H 11 1.98857 -0.84154 198(v),106(v) 16. CR ( 1) C 1 1.99922 -11.27215 44(v),191(v),192(v) 17. CR ( 1) C 2 1.99928 -11.40507 23(v),70(v),108(v),106(v) 69(v) 18. CR ( 1) C 3 1.99923 -11.27365 45(v),44(v),192(v),187(v) 19. CR ( 1) C 7 1.99914 -11.27970 45(v),187(v),191(v) 20. CR ( 1) C 8 1.99947 -11.23727 103(v) 21. LP*( 1) C 2 0.31043 -0.16421 194(v),189(v),198(v),188(v) 197(v),195(v),63(g) 22. RY*( 1) C 1 0.00528 0.81548 23. RY*( 2) C 1 0.00075 1.04882 24. RY*( 3) C 1 0.00040 0.57347 25. RY*( 4) C 1 0.00031 0.66681 26. RY*( 5) C 1 0.00022 1.02014 27. RY*( 6) C 1 0.00017 1.05604 28. RY*( 7) C 1 0.00014 1.33943 29. RY*( 8) C 1 0.00009 0.93151 30. RY*( 9) C 1 0.00006 1.73770 31. RY*( 10) C 1 0.00001 3.34915 32. RY*( 11) C 1 0.00001 1.58378 33. RY*( 12) C 1 0.00000 3.42468 34. RY*( 13) C 1 0.00000 23.05319 35. RY*( 14) C 1 0.00000 3.67617 36. RY*( 15) C 1 0.00000 1.01761 37. RY*( 16) C 1 0.00000 3.56408 38. RY*( 17) C 1 0.00000 1.19448 39. RY*( 18) C 1 0.00000 2.81571 40. RY*( 19) C 1 0.00000 1.54738 41. RY*( 20) C 1 0.00000 3.52698 42. RY*( 21) C 1 0.00001 1.17316 43. RY*( 22) C 1 0.00000 3.54163 44. RY*( 1) C 2 0.00606 0.74228 45. RY*( 2) C 2 0.00483 0.73919 46. RY*( 3) C 2 0.00129 1.62957 47. RY*( 4) C 2 0.00117 1.88650 48. RY*( 5) C 2 0.00091 1.76855 49. RY*( 6) C 2 0.00057 1.52236 50. RY*( 7) C 2 0.00040 2.43099 51. RY*( 8) C 2 0.00020 1.79373 52. RY*( 9) C 2 0.00017 1.60626 53. RY*( 10) C 2 0.00007 2.58180 54. RY*( 11) C 2 0.00008 1.28261 55. RY*( 12) C 2 0.00005 2.75936 56. RY*( 13) C 2 0.00001 1.66253 57. RY*( 14) C 2 0.00001 1.60992 58. RY*( 15) C 2 0.00000 3.08102 59. RY*( 16) C 2 0.00000 2.38191 60. RY*( 17) C 2 0.00000 22.79358 61. RY*( 18) C 2 0.00000 1.58811 62. RY*( 19) C 2 0.00000 2.90570 63. RY*( 20) C 2 0.00000 0.70554 64. RY*( 21) C 2 0.00000 3.06138 65. RY*( 22) C 2 0.00000 3.48687 66. RY*( 1) C 3 0.00659 0.76093 67. RY*( 2) C 3 0.00039 0.82914 68. RY*( 3) C 3 0.00029 1.44525 69. RY*( 4) C 3 0.00025 0.61175 70. RY*( 5) C 3 0.00021 0.79305 71. RY*( 6) C 3 0.00016 1.05269 72. RY*( 7) C 3 0.00011 1.07048 73. RY*( 8) C 3 0.00006 1.62252 74. RY*( 9) C 3 0.00006 1.18046 75. RY*( 10) C 3 0.00000 23.98769 76. RY*( 11) C 3 0.00000 1.22146 77. RY*( 12) C 3 0.00000 3.40860 78. RY*( 13) C 3 0.00000 1.13609 79. RY*( 14) C 3 0.00000 3.49056 80. RY*( 15) C 3 0.00000 1.01492 81. RY*( 16) C 3 0.00000 3.02122 82. RY*( 17) C 3 0.00001 1.21137 83. RY*( 18) C 3 0.00000 3.37382 84. RY*( 19) C 3 0.00000 2.93774 85. RY*( 20) C 3 0.00000 3.63980 86. RY*( 21) C 3 0.00001 1.37817 87. RY*( 22) C 3 0.00000 3.44293 88. RY*( 1) H 4 0.00109 0.89905 89. RY*( 2) H 4 0.00010 2.56568 90. RY*( 3) H 4 0.00010 2.04329 91. RY*( 4) H 4 0.00006 2.24184 92. RY*( 5) H 4 0.00002 2.30260 93. RY*( 1) H 5 0.00100 0.99428 94. RY*( 2) H 5 0.00011 2.50069 95. RY*( 3) H 5 0.00008 1.99337 96. RY*( 4) H 5 0.00002 2.12310 97. RY*( 5) H 5 0.00003 2.27830 98. RY*( 1) H 6 0.00117 0.94099 99. RY*( 2) H 6 0.00011 2.48300 100. RY*( 3) H 6 0.00009 2.14506 101. RY*( 4) H 6 0.00005 2.21329 102. RY*( 5) H 6 0.00002 2.23640 103. RY*( 1) C 7 0.00617 0.82828 104. RY*( 2) C 7 0.00131 1.03244 105. RY*( 3) C 7 0.00098 1.35963 106. RY*( 4) C 7 0.00072 1.44625 107. RY*( 5) C 7 0.00045 0.92237 108. RY*( 6) C 7 0.00022 1.33227 109. RY*( 7) C 7 0.00017 1.63923 110. RY*( 8) C 7 0.00012 1.58219 111. RY*( 9) C 7 0.00006 2.55628 112. RY*( 10) C 7 0.00005 2.11225 113. RY*( 11) C 7 0.00003 1.55926 114. RY*( 12) C 7 0.00003 3.06500 115. RY*( 13) C 7 0.00000 2.61321 116. RY*( 14) C 7 0.00001 3.15459 117. RY*( 15) C 7 0.00000 1.06262 118. RY*( 16) C 7 0.00000 22.15934 119. RY*( 17) C 7 0.00000 0.65413 120. RY*( 18) C 7 0.00000 3.54908 121. RY*( 19) C 7 0.00000 3.12216 122. RY*( 20) C 7 0.00000 3.37904 123. RY*( 21) C 7 0.00000 1.63855 124. RY*( 22) C 7 0.00000 3.47435 125. RY*( 1) C 8 0.00300 0.86869 126. RY*( 2) C 8 0.00128 0.92092 127. RY*( 3) C 8 0.00041 2.05392 128. RY*( 4) C 8 0.00034 0.94552 129. RY*( 5) C 8 0.00019 0.55144 130. RY*( 6) C 8 0.00008 1.47688 131. RY*( 7) C 8 0.00004 1.72725 132. RY*( 8) C 8 0.00000 0.43223 133. RY*( 9) C 8 0.00001 2.37129 134. RY*( 10) C 8 0.00000 1.97762 135. RY*( 11) C 8 0.00001 0.44481 136. RY*( 12) C 8 0.00000 3.41398 137. RY*( 13) C 8 0.00000 1.51550 138. RY*( 14) C 8 0.00000 3.00339 139. RY*( 15) C 8 0.00001 1.44995 140. RY*( 16) C 8 0.00000 2.94684 141. RY*( 17) C 8 0.00000 1.80475 142. RY*( 18) C 8 0.00000 3.32622 143. RY*( 19) C 8 0.00000 1.75035 144. RY*( 20) C 8 0.00001 2.74633 145. RY*( 21) C 8 0.00000 23.92631 146. RY*( 22) C 8 0.00000 3.50931 147. RY*( 1) H 9 0.00027 1.28333 148. RY*( 2) H 9 0.00009 2.22624 149. RY*( 3) H 9 0.00009 2.09701 150. RY*( 4) H 9 0.00004 2.31523 151. RY*( 5) H 9 0.00001 2.26586 152. RY*( 1) H 10 0.00055 0.90156 153. RY*( 2) H 10 0.00012 2.20278 154. RY*( 3) H 10 0.00009 2.17912 155. RY*( 4) H 10 0.00006 2.51326 156. RY*( 5) H 10 0.00003 2.37655 157. RY*( 1) H 11 0.00062 0.92418 158. RY*( 2) H 11 0.00011 2.24105 159. RY*( 3) H 11 0.00009 2.11325 160. RY*( 4) H 11 0.00005 2.57818 161. RY*( 5) H 11 0.00003 2.35233 162. RY*( 1) H 12 0.00114 0.99230 163. RY*( 2) H 12 0.00013 2.25554 164. RY*( 3) H 12 0.00008 2.39930 165. RY*( 4) H 12 0.00005 2.58913 166. RY*( 5) H 12 0.00004 2.15708 167. RY*( 1) H 13 0.00119 1.00741 168. RY*( 2) H 13 0.00012 2.22855 169. RY*( 3) H 13 0.00010 2.25876 170. RY*( 4) H 13 0.00004 2.55586 171. RY*( 5) H 13 0.00003 2.23454 172. RY*( 1) H 14 0.00088 0.92490 173. RY*( 2) H 14 0.00010 2.29371 174. RY*( 3) H 14 0.00008 2.20847 175. RY*( 4) H 14 0.00005 2.51286 176. RY*( 5) H 14 0.00004 2.09234 177. RY*( 1) H 15 0.00091 0.94322 178. RY*( 2) H 15 0.00009 2.07376 179. RY*( 3) H 15 0.00010 2.47479 180. RY*( 4) H 15 0.00003 2.46049 181. RY*( 5) H 15 0.00004 2.07288 182. RY*( 1) H 16 0.00116 0.96946 183. RY*( 2) H 16 0.00010 2.60783 184. RY*( 3) H 16 0.00009 2.04871 185. RY*( 4) H 16 0.00006 2.24867 186. RY*( 5) H 16 0.00003 2.23671 187. BD*( 1) C 1 - C 2 0.01633 0.49399 188. BD*( 1) C 1 - H 14 0.00531 0.42329 189. BD*( 1) C 1 - H 15 0.00320 0.39938 190. BD*( 1) C 1 - H 16 0.00555 0.44435 191. BD*( 1) C 2 - C 3 0.01305 0.49544 192. BD*( 1) C 2 - C 7 0.02306 0.50766 193. BD*( 1) C 3 - H 4 0.00566 0.43857 194. BD*( 1) C 3 - H 5 0.00319 0.39019 195. BD*( 1) C 3 - H 6 0.00528 0.42679 196. BD*( 1) C 7 - C 8 0.00663 0.46091 197. BD*( 1) C 7 - H 12 0.01387 0.42282 198. BD*( 1) C 7 - H 13 0.01238 0.38102 199. BD*( 1) C 8 - H 9 0.00302 0.49117 200. BD*( 1) C 8 - H 10 0.00457 0.47579 201. BD*( 1) C 8 - H 11 0.00500 0.47414 ------------------------------- Total Lewis 39.50335 ( 98.7584%) Valence non-Lewis 0.43652 ( 1.0913%) Rydberg non-Lewis 0.06013 ( 0.1503%) ------------------------------- Total unit 1 40.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-COMPUTE-0-10\SP\RMP2-FC\6-311+G(2d,p)\C5H11(1+)\ZDANOVSKAIA\2 5-Aug-2016\0\\#N MP2/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom= Connectivity\\1. C5H11(+1) tertiary cation\\1,1\C\C,1,1.45848819\C,2,1 .458727698,1,119.6500211\H,3,1.088265757,2,114.2090856,1,166.5533733,0 \H,3,1.107213551,2,103.5635881,1,-75.7409078,0\H,3,1.092856438,2,111.9 046943,1,36.88685775,0\C,2,1.457333702,1,120.9424115,3,178.837254,0\C, 7,1.520486627,2,119.2936373,1,13.86505369,0\H,8,1.089238518,7,109.3752 497,2,-176.6920755,0\H,8,1.09033894,7,111.9617735,2,-57.35715752,0\H,8 ,1.091193274,7,111.0024098,2,64.52417303,0\H,7,1.09834405,8,113.857500 4,9,53.172806,0\H,7,1.113894566,8,111.2319141,9,-61.07824892,0\H,1,1.0 95301928,2,110.4002872,3,132.7907952,0\H,1,1.104033228,2,106.0281066,3 ,-114.8637874,0\H,1,1.087161018,2,113.9335535,3,5.54272858,0\\Version= EM64L-G09RevD.01\State=1-A\HF=-195.5368442\MP2=-196.2927406\RMSD=3.875 e-09\PG=C01 [X(C5H11)]\\@ I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON Job cpu time: 0 days 0 hours 2 minutes 21.9 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 25 15:34:21 2016.