Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/135429/Gau-1981969.inp" -scrdir="/scratch/webmo-1704971/135429/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1981970. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 31-May-2024 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ---------------------- C5H11Br 2-bromopentane ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 Br 4 B8 3 A7 2 D6 0 H 4 B9 3 A8 2 D7 0 H 3 B10 2 A9 1 D8 0 H 3 B11 2 A10 1 D9 0 H 2 B12 1 A11 3 D10 0 H 2 B13 1 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.53173 B2 1.5328 B3 1.52593 B4 1.52164 B5 1.09324 B6 1.09829 B7 1.09473 B8 2.01181 B9 1.09256 B10 1.10196 B11 1.09814 B12 1.09594 B13 1.0994 B14 1.09558 B15 1.09688 B16 1.09715 A1 112.6366 A2 115.37925 A3 113.90743 A4 111.39237 A5 109.42936 A6 110.99526 A7 109.81973 A8 110.80932 A9 109.0571 A10 110.12311 A11 109.96571 A12 109.57041 A13 111.14806 A14 111.17288 A15 111.46397 D1 -178.15749 D2 174.86343 D3 178.82974 D4 -61.38287 D5 58.03222 D6 -63.7493 D7 48.90125 D8 -58.42799 D9 57.929 D10 121.73224 D11 -121.68554 D12 -179.92965 D13 -60.05898 D14 59.9615 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 1.531728 3 6 0 1.414721 0.000000 2.121680 4 6 0 1.488011 -0.044327 3.645202 5 6 0 2.902960 -0.167627 4.191180 6 1 0 2.909321 -0.175000 5.284372 7 1 0 3.351016 -1.105509 3.836401 8 1 0 3.529161 0.662539 3.848947 9 35 0 0.663683 1.620891 4.416512 10 1 0 0.845650 -0.834077 4.041880 11 1 0 1.956693 -0.887394 1.756841 12 1 0 1.974136 0.873745 1.761783 13 1 0 -0.541764 0.876087 1.905944 14 1 0 -0.544109 -0.881486 1.899990 15 1 0 -1.021795 0.001255 -0.395263 16 1 0 0.510504 0.886325 -0.396173 17 1 0 0.511125 -0.883923 -0.401466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531728 0.000000 3 C 2.550091 1.532801 0.000000 4 C 3.937466 2.585133 1.525927 0.000000 5 C 5.101104 3.940553 2.554561 1.521636 0.000000 6 H 6.034846 4.751538 3.502439 2.173495 1.093236 7 H 5.212430 4.214614 2.812766 2.152545 1.098292 8 H 5.263870 4.273574 2.809495 2.169669 1.094726 9 Br 4.751141 3.374869 2.908195 2.011811 2.874705 10 H 4.212790 2.776989 2.169491 1.092560 2.167711 11 H 2.775357 2.160276 1.101957 2.120455 2.709149 12 H 2.786489 2.171075 1.098136 2.150917 2.801632 13 H 2.166485 1.095935 2.154507 2.827042 4.263539 14 H 2.164032 1.099404 2.159440 2.806441 4.200171 15 H 1.095582 2.181138 3.503087 4.756738 6.038848 16 H 1.096877 2.182428 2.818292 4.260792 5.280007 17 H 1.097153 2.186277 2.822069 4.246734 5.227461 6 7 8 9 10 6 H 0.000000 7 H 1.776953 0.000000 8 H 1.773730 1.777044 0.000000 9 Br 3.003547 3.871891 3.074334 0.000000 10 H 2.497381 2.528390 3.078687 2.490046 0.000000 11 H 3.722698 2.513220 3.041685 3.877785 2.541390 12 H 3.792502 3.180768 2.611315 3.053375 3.064144 13 H 4.942525 4.775680 4.515893 2.882844 3.067866 14 H 4.886650 4.355671 4.772209 3.748805 2.553697 15 H 6.909631 6.184932 6.257940 5.349508 4.886038 16 H 6.256943 5.472713 5.213772 4.870831 4.771627 17 H 6.211495 5.106231 5.437471 5.432336 4.456199 11 12 13 14 15 11 H 0.000000 12 H 1.761232 0.000000 13 H 3.061761 2.520027 0.000000 14 H 2.504903 3.072702 1.757585 0.000000 15 H 3.780561 3.793374 2.508249 2.505115 0.000000 16 H 3.142135 2.607518 2.531228 3.083785 1.769545 17 H 2.597685 3.147926 3.087127 2.531843 1.770148 16 17 16 H 0.000000 17 H 1.770256 0.000000 Stoichiometry C5H11Br Framework group C1[X(C5H11Br)] Deg. of freedom 45 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 3.420553 -0.423505 -0.211525 2 6 0 2.009869 -0.376027 0.383377 3 6 0 1.167487 0.770664 -0.186685 4 6 0 -0.236623 0.903046 0.395899 5 6 0 -0.998199 2.122828 -0.101605 6 1 0 -2.003934 2.166228 0.324750 7 1 0 -0.459206 3.034158 0.190301 8 1 0 -1.087088 2.111623 -1.192659 9 35 0 -1.317745 -0.733617 -0.051197 10 1 0 -0.207688 0.878704 1.487804 11 1 0 1.679368 1.726179 0.011502 12 1 0 1.094721 0.679391 -1.278599 13 1 0 1.493009 -1.324274 0.196945 14 1 0 2.074230 -0.267624 1.475529 15 1 0 4.000162 -1.251513 0.211270 16 1 0 3.387418 -0.562492 -1.299056 17 1 0 3.971551 0.504180 -0.012664 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2428481 1.1868238 0.9139141 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 8 1.00 0.000000000000 0.5743000000D+06 0.2106827531D-03 0.8907000000D+05 0.1612717209D-02 0.2021000000D+05 0.8360109593D-02 0.5736000000D+04 0.3402755882D-01 0.1899000000D+04 0.1085150006D+00 0.6987000000D+03 0.2673969444D+00 0.2778000000D+03 0.4295672215D+00 0.1152000000D+03 0.2869931170D+00 S 2 1.00 0.000000000000 0.3597000000D+02 0.2777729144D+00 0.1550000000D+02 0.7470576360D+00 S 1 1.00 0.000000000000 0.4771000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2077000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.4211000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1610000000D+00 0.1000000000D+01 P 6 1.00 0.000000000000 0.4406000000D+04 0.1395526229D-02 0.1042000000D+04 0.1237482833D-01 0.3321000000D+03 0.6101752413D-01 0.1219000000D+03 0.2267755466D+00 0.4924000000D+02 0.4059758745D+00 0.2116000000D+02 0.4506923223D+00 P 3 1.00 0.000000000000 0.8836000000D+01 0.2920185849D+00 0.3829000000D+01 0.5302208617D+00 0.1643000000D+01 0.2752874045D+00 P 1 1.00 0.000000000000 0.4650000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1427000000D+00 0.1000000000D+01 D 5 1.00 0.000000000000 0.1084000000D+03 0.2158793714D-01 0.3071000000D+02 0.1341760360D+00 0.1066000000D+02 0.3678706466D+00 0.3851000000D+01 0.4918952062D+00 0.1317000000D+01 0.2683219787D+00 D 1 1.00 0.000000000000 0.3380000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 127 symmetry adapted basis functions of A symmetry. 127 basis functions, 267 primitive gaussians, 127 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 420.5550081111 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T EigKep= 7.45D-04 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=34111187. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2768.88101858 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.88613 -61.84830 -56.36866 -56.36511 -56.36501 Alpha occ. eigenvalues -- -10.24755 -10.19422 -10.19064 -10.18360 -10.17670 Alpha occ. eigenvalues -- -8.55923 -6.51237 -6.50055 -6.50048 -2.62809 Alpha occ. eigenvalues -- -2.62481 -2.62475 -2.61533 -2.61532 -0.83155 Alpha occ. eigenvalues -- -0.77094 -0.72173 -0.68826 -0.60298 -0.57699 Alpha occ. eigenvalues -- -0.47951 -0.45375 -0.43780 -0.42260 -0.40396 Alpha occ. eigenvalues -- -0.38935 -0.37087 -0.34550 -0.33819 -0.33301 Alpha occ. eigenvalues -- -0.32688 -0.26535 -0.26370 Alpha virt. eigenvalues -- 0.00311 0.08644 0.10541 0.11785 0.14131 Alpha virt. eigenvalues -- 0.14951 0.16327 0.16664 0.16855 0.18262 Alpha virt. eigenvalues -- 0.19174 0.19449 0.21073 0.23766 0.25466 Alpha virt. eigenvalues -- 0.25919 0.31273 0.42608 0.43283 0.45742 Alpha virt. eigenvalues -- 0.46971 0.47643 0.50414 0.51975 0.52599 Alpha virt. eigenvalues -- 0.54682 0.55954 0.56638 0.57432 0.64138 Alpha virt. eigenvalues -- 0.64996 0.67450 0.69284 0.72448 0.75725 Alpha virt. eigenvalues -- 0.78486 0.79788 0.84200 0.85859 0.87993 Alpha virt. eigenvalues -- 0.89175 0.89332 0.90911 0.92305 0.93048 Alpha virt. eigenvalues -- 0.94276 0.95805 0.96700 0.98732 1.00889 Alpha virt. eigenvalues -- 1.07690 1.11503 1.33996 1.40378 1.42864 Alpha virt. eigenvalues -- 1.47284 1.51961 1.56663 1.60806 1.71143 Alpha virt. eigenvalues -- 1.78792 1.80145 1.88060 1.89508 1.93752 Alpha virt. eigenvalues -- 1.95465 1.98189 1.99532 1.99847 2.08516 Alpha virt. eigenvalues -- 2.18438 2.20706 2.24073 2.29823 2.31530 Alpha virt. eigenvalues -- 2.36801 2.40849 2.42390 2.57083 2.57229 Alpha virt. eigenvalues -- 2.73210 2.77217 4.10683 4.20221 4.30687 Alpha virt. eigenvalues -- 4.40599 4.53300 8.65839 73.38250 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.88613 -61.84830 -56.36866 -56.36511 -56.36501 1 1 C 1S -0.00001 -0.00007 0.00008 0.00005 0.00001 2 2S -0.00005 -0.00041 0.00042 0.00030 0.00005 3 2PX -0.00002 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0.00001 -0.00000 0.00007 0.00001 120 14 H 1S -0.00000 0.00000 0.00000 -0.00000 -0.00000 121 2S -0.00003 -0.00000 0.00001 -0.00000 -0.00000 122 15 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 123 2S -0.00000 0.00000 0.00000 0.00000 -0.00000 124 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 125 2S -0.00000 0.00000 0.00000 -0.00000 -0.00000 126 17 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 127 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 111 112 113 114 115 111 12YZ 0.00222 112 10 H 1S 0.00025 0.21721 113 2S 0.00044 0.10843 0.14946 114 11 H 1S 0.00000 -0.00000 -0.00036 0.21414 115 2S 0.00000 -0.00026 -0.00138 0.11488 0.16758 116 12 H 1S -0.00000 0.00000 0.00042 -0.00046 -0.00764 117 2S -0.00001 0.00044 0.00510 -0.00687 -0.02040 118 13 H 1S -0.00000 0.00000 -0.00002 0.00000 0.00042 119 2S -0.00000 0.00001 -0.00017 0.00041 0.00477 120 14 H 1S -0.00000 -0.00000 0.00055 -0.00001 -0.00068 121 2S -0.00000 0.00038 0.00464 -0.00062 -0.00356 122 15 H 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 123 2S -0.00000 -0.00000 -0.00000 0.00001 -0.00003 124 16 H 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00002 125 2S 0.00000 -0.00000 0.00001 -0.00001 -0.00031 126 17 H 1S -0.00000 0.00000 0.00000 -0.00000 0.00038 127 2S 0.00000 0.00000 0.00000 0.00035 0.00393 116 117 118 119 120 116 12 H 1S 0.21353 117 2S 0.10902 0.15262 118 13 H 1S -0.00001 -0.00064 0.21317 119 2S -0.00063 -0.00341 0.10438 0.13943 120 14 H 1S 0.00000 0.00043 -0.00048 -0.00707 0.21504 121 2S 0.00040 0.00481 -0.00768 -0.02118 0.11588 122 15 H 1S 0.00000 -0.00000 -0.00001 -0.00042 -0.00001 123 2S 0.00001 -0.00004 -0.00043 -0.00161 -0.00045 124 16 H 1S -0.00000 0.00039 -0.00001 -0.00055 0.00000 125 2S 0.00036 0.00392 -0.00059 -0.00298 0.00041 126 17 H 1S -0.00000 -0.00002 0.00000 0.00033 -0.00001 127 2S -0.00001 -0.00030 0.00041 0.00398 -0.00058 121 122 123 124 125 121 2S 0.16331 122 15 H 1S -0.00045 0.21178 123 2S -0.00185 0.10819 0.14085 124 16 H 1S 0.00037 -0.00042 -0.00624 0.21162 125 2S 0.00440 -0.00635 -0.01735 0.10873 0.14434 126 17 H 1S -0.00059 -0.00042 -0.00628 -0.00044 -0.00664 127 2S -0.00328 -0.00656 -0.01782 -0.00676 -0.01920 126 127 126 17 H 1S 0.21192 127 2S 0.11050 0.14908 Gross orbital populations: 1 1 1 C 1S 1.99188 2 2S 0.67684 3 2PX 0.69515 4 2PY 0.71506 5 2PZ 0.71074 6 3S 0.63675 7 3PX 0.29612 8 3PY 0.35077 9 3PZ 0.34381 10 4XX -0.00242 11 4YY 0.00497 12 4ZZ 0.00683 13 4XY 0.01087 14 4XZ 0.00449 15 4YZ 0.00283 16 2 C 1S 1.99210 17 2S 0.67959 18 2PX 0.69284 19 2PY 0.70639 20 2PZ 0.70526 21 3S 0.59407 22 3PX 0.25355 23 3PY 0.30414 24 3PZ 0.30372 25 4XX -0.00334 26 4YY 0.00232 27 4ZZ 0.00745 28 4XY 0.01087 29 4XZ 0.00512 30 4YZ 0.00294 31 3 C 1S 1.99212 32 2S 0.68305 33 2PX 0.68385 34 2PY 0.70859 35 2PZ 0.71309 36 3S 0.59252 37 3PX 0.23025 38 3PY 0.29695 39 3PZ 0.31997 40 4XX -0.00284 41 4YY 0.00289 42 4ZZ 0.00768 43 4XY 0.00967 44 4XZ 0.00532 45 4YZ 0.00301 46 4 C 1S 1.99245 47 2S 0.70136 48 2PX 0.67114 49 2PY 0.58253 50 2PZ 0.73663 51 3S 0.62109 52 3PX 0.24320 53 3PY 0.24604 54 3PZ 0.29744 55 4XX -0.00299 56 4YY -0.00466 57 4ZZ 0.00995 58 4XY 0.01086 59 4XZ 0.00561 60 4YZ 0.00454 61 5 C 1S 1.99189 62 2S 0.67977 63 2PX 0.71879 64 2PY 0.68967 65 2PZ 0.72196 66 3S 0.63225 67 3PX 0.33710 68 3PY 0.28540 69 3PZ 0.35498 70 4XX 0.00453 71 4YY 0.00019 72 4ZZ 0.00752 73 4XY 0.00796 74 4XZ 0.00455 75 4YZ 0.00354 76 6 H 1S 0.52475 77 2S 0.30644 78 7 H 1S 0.52463 79 2S 0.32530 80 8 H 1S 0.52427 81 2S 0.30998 82 9 Br 1S 2.00263 83 2S 2.18425 84 3S 0.74150 85 4S 1.67100 86 5S 1.17540 87 6S 0.85253 88 7PX 1.99710 89 7PY 1.99682 90 7PZ 1.99738 91 8PX 1.99323 92 8PY 1.99224 93 8PZ 1.99398 94 9PX 0.95235 95 9PY 0.85434 96 9PZ 1.01765 97 10PX 0.80282 98 10PY 0.64257 99 10PZ 0.92365 100 11XX 1.05475 101 11YY 1.05473 102 11ZZ 1.05514 103 11XY 1.99053 104 11XZ 1.99081 105 11YZ 1.99068 106 12XX 0.06063 107 12YY 0.08182 108 12ZZ 0.05027 109 12XY 0.02497 110 12XZ 0.01234 111 12YZ 0.01559 112 10 H 1S 0.53192 113 2S 0.29190 114 11 H 1S 0.52782 115 2S 0.33358 116 12 H 1S 0.52806 117 2S 0.32115 118 13 H 1S 0.52770 119 2S 0.30974 120 14 H 1S 0.53123 121 2S 0.33808 122 15 H 1S 0.52653 123 2S 0.32612 124 16 H 1S 0.52650 125 2S 0.32773 126 17 H 1S 0.52712 127 2S 0.33263 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.063333 0.369581 -0.042089 0.003711 -0.000119 0.000001 2 C 0.369581 4.966659 0.386835 -0.034938 0.003902 -0.000122 3 C -0.042089 0.386835 5.049937 0.360281 -0.043839 0.004439 4 C 0.003711 -0.034938 0.360281 4.977253 0.357594 -0.027506 5 C -0.000119 0.003902 -0.043839 0.357594 5.127312 0.372872 6 H 0.000001 -0.000122 0.004439 -0.027506 0.372872 0.541168 7 H -0.000004 -0.000055 -0.003147 -0.029866 0.354503 -0.027990 8 H -0.000000 0.000018 -0.005616 -0.033533 0.375755 -0.028105 9 Br 0.000168 -0.011339 -0.051877 0.255315 -0.055932 -0.000170 10 H -0.000009 -0.004263 -0.046943 0.371632 -0.044337 -0.003281 11 H -0.003017 -0.039643 0.357025 -0.037484 -0.003503 -0.000044 12 H -0.003038 -0.037314 0.368448 -0.037839 -0.004285 -0.000074 13 H -0.034681 0.379152 -0.039234 -0.005762 0.000128 0.000003 14 H -0.038282 0.375847 -0.042775 -0.003595 0.000051 0.000000 15 H 0.374002 -0.027575 0.004064 -0.000124 0.000001 -0.000000 16 H 0.378470 -0.035035 -0.004721 0.000062 0.000001 0.000000 17 H 0.376667 -0.034693 -0.004672 -0.000011 -0.000003 0.000000 7 8 9 10 11 12 1 C -0.000004 -0.000000 0.000168 -0.000009 -0.003017 -0.003038 2 C -0.000055 0.000018 -0.011339 -0.004263 -0.039643 -0.037314 3 C -0.003147 -0.005616 -0.051877 -0.046943 0.357025 0.368448 4 C -0.029866 -0.033533 0.255315 0.371632 -0.037484 -0.037839 5 C 0.354503 0.375755 -0.055932 -0.044337 -0.003503 -0.004285 6 H -0.027990 -0.028105 -0.000170 -0.003281 -0.000044 -0.000074 7 H 0.577899 -0.028598 0.005333 -0.001974 0.003914 -0.000082 8 H -0.028598 0.545374 -0.000886 0.005203 -0.000121 0.004751 9 Br 0.005333 -0.000886 35.060315 -0.045099 0.005168 -0.001410 10 H -0.001974 0.005203 -0.045099 0.583532 -0.002006 0.005966 11 H 0.003914 -0.000121 0.005168 -0.002006 0.611470 -0.035369 12 H -0.000082 0.004751 -0.001410 0.005966 -0.035369 0.584203 13 H -0.000009 0.000005 0.014040 -0.000184 0.005597 -0.004687 14 H -0.000002 0.000007 0.000046 0.005571 -0.004872 0.005640 15 H 0.000000 0.000000 0.000009 -0.000000 -0.000029 -0.000034 16 H 0.000000 -0.000001 0.000030 0.000009 -0.000345 0.004665 17 H 0.000000 0.000000 -0.000006 0.000004 0.004660 -0.000336 13 14 15 16 17 1 C -0.034681 -0.038282 0.374002 0.378470 0.376667 2 C 0.379152 0.375847 -0.027575 -0.035035 -0.034693 3 C -0.039234 -0.042775 0.004064 -0.004721 -0.004672 4 C -0.005762 -0.003595 -0.000124 0.000062 -0.000011 5 C 0.000128 0.000051 0.000001 0.000001 -0.000003 6 H 0.000003 0.000000 -0.000000 0.000000 0.000000 7 H -0.000009 -0.000002 0.000000 0.000000 0.000000 8 H 0.000005 0.000007 0.000000 -0.000001 0.000000 9 Br 0.014040 0.000046 0.000009 0.000030 -0.000006 10 H -0.000184 0.005571 -0.000000 0.000009 0.000004 11 H 0.005597 -0.004872 -0.000029 -0.000345 0.004660 12 H -0.004687 0.005640 -0.000034 0.004665 -0.000336 13 H 0.561350 -0.036409 -0.002466 -0.004122 0.004726 14 H -0.036409 0.610104 -0.002754 0.005183 -0.004459 15 H -0.002466 -0.002754 0.569001 -0.030363 -0.031081 16 H -0.004122 0.005183 -0.030363 0.573421 -0.033027 17 H 0.004726 -0.004459 -0.031081 -0.033027 0.581985 Mulliken charges: 1 1 C -0.444695 2 C -0.257017 3 C -0.246116 4 C -0.115190 5 C -0.440101 6 H 0.168806 7 H 0.150078 8 H 0.165746 9 Br -0.173705 10 H 0.176181 11 H 0.138602 12 H 0.150794 13 H 0.162554 14 H 0.130699 15 H 0.147347 16 H 0.145772 17 H 0.140246 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011330 2 C 0.036236 3 C 0.043281 4 C 0.060991 5 C 0.044528 9 Br -0.173705 Electronic spatial extent (au): = 1270.0492 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3143 Y= 1.7648 Z= 0.3683 Tot= 2.2310 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.8687 YY= -49.9624 ZZ= -51.2964 XY= -1.0124 XZ= 0.1338 YZ= 0.6943 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4929 YY= 1.4134 ZZ= 0.0795 XY= -1.0124 XZ= 0.1338 YZ= 0.6943 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -41.4417 YYY= -21.0106 ZZZ= -1.2488 XYY= -15.0901 XXY= -7.4655 XXZ= 0.3045 XZZ= -13.2961 YZZ= -6.2273 YYZ= -0.2690 XYZ= -0.6888 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1086.6022 YYYY= -414.2066 ZZZZ= -104.5220 XXXY= 29.3596 XXXZ= 7.4389 YYYX= 34.2430 YYYZ= 4.5319 ZZZX= 1.3406 ZZZY= 1.5130 XXYY= -239.7357 XXZZ= -198.4318 YYZZ= -89.4121 XXYZ= 2.2699 YYXZ= 3.3144 ZZXY= 8.3861 N-N= 4.205550081111D+02 E-N=-7.430385920243D+03 KE= 2.751129124197D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.886128 583.644491 2 O -61.848300 119.579897 3 O -56.368658 117.123340 4 O -56.365111 117.141989 5 O -56.365012 117.147139 6 O -10.247548 15.890032 7 O -10.194220 15.884511 8 O -10.190638 15.881865 9 O -10.183595 15.885233 10 O -10.176700 15.882702 11 O -8.559232 27.619284 12 O -6.512365 26.128560 13 O -6.500550 26.147807 14 O -6.500476 26.148198 15 O -2.628088 21.385831 16 O -2.624809 21.395469 17 O -2.624748 21.395748 18 O -2.615326 21.403270 19 O -2.615324 21.403356 20 O -0.831550 1.640910 21 O -0.770937 1.643429 22 O -0.721731 2.939300 23 O -0.688257 1.406140 24 O -0.602980 1.455507 25 O -0.576989 1.378163 26 O -0.479512 1.029733 27 O -0.453747 1.014433 28 O -0.437805 1.096952 29 O -0.422597 1.199639 30 O -0.403956 1.048280 31 O -0.389352 1.044490 32 O -0.370870 1.208570 33 O -0.345500 1.290248 34 O -0.338194 1.325657 35 O -0.333008 1.355285 36 O -0.326881 1.589971 37 O -0.265349 2.393876 38 O -0.263697 2.415256 39 V 0.003112 2.212996 40 V 0.086444 0.941744 41 V 0.105406 0.987625 42 V 0.117850 0.913154 43 V 0.141308 1.043766 44 V 0.149513 1.199770 45 V 0.163266 1.011904 46 V 0.166635 0.998469 47 V 0.168548 0.988842 48 V 0.182622 1.035950 49 V 0.191740 0.934002 50 V 0.194492 1.091553 51 V 0.210730 1.403386 52 V 0.237657 1.472393 53 V 0.254661 1.579342 54 V 0.259187 1.506475 55 V 0.312729 1.658394 56 V 0.426078 1.862879 57 V 0.432826 1.913293 58 V 0.457418 2.022567 59 V 0.469709 1.873311 60 V 0.476434 2.581619 61 V 0.504142 2.762567 62 V 0.519747 1.983617 63 V 0.525992 3.065482 64 V 0.546825 1.818538 65 V 0.559542 2.493767 66 V 0.566377 2.030296 67 V 0.574322 2.322580 68 V 0.641376 2.240829 69 V 0.649960 2.587778 70 V 0.674499 2.337734 71 V 0.692836 2.462332 72 V 0.724484 2.402879 73 V 0.757246 2.566932 74 V 0.784860 2.598472 75 V 0.797876 2.473430 76 V 0.841999 2.620803 77 V 0.858585 2.499093 78 V 0.879927 2.527983 79 V 0.891745 2.547097 80 V 0.893323 2.620270 81 V 0.909114 2.499255 82 V 0.923049 2.679240 83 V 0.930483 2.627632 84 V 0.942755 2.394993 85 V 0.958048 2.633644 86 V 0.967003 2.626707 87 V 0.987318 2.757514 88 V 1.008888 2.278093 89 V 1.076899 2.239600 90 V 1.115026 2.596898 91 V 1.339963 2.414980 92 V 1.403777 2.575511 93 V 1.428645 2.394118 94 V 1.472843 2.636108 95 V 1.519605 2.926908 96 V 1.566626 3.593117 97 V 1.608058 4.942479 98 V 1.711431 3.102651 99 V 1.787919 3.076437 100 V 1.801447 2.975803 101 V 1.880601 3.266465 102 V 1.895076 3.336380 103 V 1.937517 3.259664 104 V 1.954646 3.324448 105 V 1.981894 3.319839 106 V 1.995319 3.330676 107 V 1.998475 3.315599 108 V 2.085156 3.361818 109 V 2.184377 3.557942 110 V 2.207060 3.580105 111 V 2.240734 3.652790 112 V 2.298229 3.673408 113 V 2.315305 3.662977 114 V 2.368009 3.732106 115 V 2.408492 3.798519 116 V 2.423900 3.800818 117 V 2.570831 4.187347 118 V 2.572293 4.213945 119 V 2.732096 4.313276 120 V 2.772166 4.352147 121 V 4.106832 10.198689 122 V 4.202214 10.282505 123 V 4.306870 10.328769 124 V 4.405991 10.362272 125 V 4.533002 10.448459 126 V 8.658388 33.357762 127 V 73.382498 338.124946 Total kinetic energy from orbitals= 2.751129124197D+03 ******************************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: C5H11Br 2-bromopentane Storage needed: 49398 in NPA, 65216 in NBO ( 104855985 available) GSVD: LWork= 9865 too small for GESVD, short by 2177 words or 2177 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.04790 2 C 1 S Val( 2S) 1.10157 -0.25325 3 C 1 S Ryd( 3S) 0.00033 1.26760 4 C 1 S Ryd( 4S) 0.00001 4.23438 5 C 1 px Val( 2p) 1.10718 -0.06792 6 C 1 px Ryd( 3p) 0.00109 0.58314 7 C 1 py Val( 2p) 1.24124 -0.07822 8 C 1 py Ryd( 3p) 0.00171 0.68574 9 C 1 pz Val( 2p) 1.21677 -0.07607 10 C 1 pz Ryd( 3p) 0.00118 0.63820 11 C 1 dxy Ryd( 3d) 0.00104 2.11076 12 C 1 dxz Ryd( 3d) 0.00038 1.99227 13 C 1 dyz Ryd( 3d) 0.00030 1.91779 14 C 1 dx2y2 Ryd( 3d) 0.00043 2.06803 15 C 1 dz2 Ryd( 3d) 0.00116 2.18968 16 C 2 S Cor( 1S) 1.99935 -10.04848 17 C 2 S Val( 2S) 1.03445 -0.23310 18 C 2 S Ryd( 3S) 0.00084 1.38116 19 C 2 S Ryd( 4S) 0.00002 4.29470 20 C 2 px Val( 2p) 1.06798 -0.06797 21 C 2 px Ryd( 3p) 0.00245 0.71215 22 C 2 py Val( 2p) 1.15608 -0.07080 23 C 2 py Ryd( 3p) 0.00179 0.67462 24 C 2 pz Val( 2p) 1.18958 -0.07418 25 C 2 pz Ryd( 3p) 0.00233 0.72348 26 C 2 dxy Ryd( 3d) 0.00092 2.16593 27 C 2 dxz Ryd( 3d) 0.00039 2.04694 28 C 2 dyz Ryd( 3d) 0.00026 1.95423 29 C 2 dx2y2 Ryd( 3d) 0.00060 2.12926 30 C 2 dz2 Ryd( 3d) 0.00130 2.21738 31 C 3 S Cor( 1S) 1.99923 -10.05339 32 C 3 S Val( 2S) 1.03269 -0.24543 33 C 3 S Ryd( 3S) 0.00121 1.37351 34 C 3 S Ryd( 4S) 0.00003 4.27449 35 C 3 px Val( 2p) 1.06063 -0.08536 36 C 3 px Ryd( 3p) 0.00258 0.73285 37 C 3 py Val( 2p) 1.16259 -0.08722 38 C 3 py Ryd( 3p) 0.00280 0.72997 39 C 3 pz Val( 2p) 1.20876 -0.08984 40 C 3 pz Ryd( 3p) 0.00267 0.75673 41 C 3 dxy Ryd( 3d) 0.00078 2.16872 42 C 3 dxz Ryd( 3d) 0.00043 2.04382 43 C 3 dyz Ryd( 3d) 0.00028 1.95478 44 C 3 dx2y2 Ryd( 3d) 0.00076 2.12018 45 C 3 dz2 Ryd( 3d) 0.00131 2.21585 46 C 4 S Cor( 1S) 1.99908 -10.12227 47 C 4 S Val( 2S) 1.05084 -0.29982 48 C 4 S Ryd( 3S) 0.00195 1.27576 49 C 4 S Ryd( 4S) 0.00001 4.22912 50 C 4 px Val( 2p) 1.01579 -0.12516 51 C 4 px Ryd( 3p) 0.00413 0.67093 52 C 4 py Val( 2p) 0.95515 -0.14894 53 C 4 py Ryd( 3p) 0.00427 0.73424 54 C 4 pz Val( 2p) 1.20950 -0.11420 55 C 4 pz Ryd( 3p) 0.00349 0.75632 56 C 4 dxy Ryd( 3d) 0.00133 2.09443 57 C 4 dxz Ryd( 3d) 0.00057 2.00127 58 C 4 dyz Ryd( 3d) 0.00057 1.91218 59 C 4 dx2y2 Ryd( 3d) 0.00090 2.08140 60 C 4 dz2 Ryd( 3d) 0.00168 2.18350 61 C 5 S Cor( 1S) 1.99936 -10.05642 62 C 5 S Val( 2S) 1.10232 -0.27115 63 C 5 S Ryd( 3S) 0.00052 1.25875 64 C 5 S Ryd( 4S) 0.00002 4.22301 65 C 5 px Val( 2p) 1.21566 -0.09329 66 C 5 px Ryd( 3p) 0.00227 0.66646 67 C 5 py Val( 2p) 1.12453 -0.09153 68 C 5 py Ryd( 3p) 0.00164 0.57268 69 C 5 pz Val( 2p) 1.23919 -0.09396 70 C 5 pz Ryd( 3p) 0.00187 0.63412 71 C 5 dxy Ryd( 3d) 0.00077 2.11797 72 C 5 dxz Ryd( 3d) 0.00047 1.96448 73 C 5 dyz Ryd( 3d) 0.00030 1.92935 74 C 5 dx2y2 Ryd( 3d) 0.00064 2.04512 75 C 5 dz2 Ryd( 3d) 0.00109 2.18938 76 H 6 S Val( 1S) 0.74957 0.08992 77 H 6 S Ryd( 2S) 0.00107 0.64196 78 H 7 S Val( 1S) 0.76212 0.07079 79 H 7 S Ryd( 2S) 0.00117 0.65258 80 H 8 S Val( 1S) 0.75716 0.08351 81 H 8 S Ryd( 2S) 0.00138 0.65293 82 Br 9 S Cor( 1S) 2.00000 -476.70816 83 Br 9 S Cor( 2S) 1.99997 -67.82411 84 Br 9 S Cor( 3S) 1.99985 -8.43593 85 Br 9 S Val( 4S) 1.89419 -0.97120 86 Br 9 S Ryd( 5S) 0.00224 0.43304 87 Br 9 S Ryd( 6S) 0.00003 1.64365 88 Br 9 S Ryd( 8S) 0.00000 53.19064 89 Br 9 S Ryd( 7S) 0.00000 28.73043 90 Br 9 px Cor( 2p) 1.99999 -56.36106 91 Br 9 px Cor( 3p) 1.99997 -6.50144 92 Br 9 px Val( 4p) 1.74899 -0.25936 93 Br 9 px Ryd( 5p) 0.00130 0.60825 94 Br 9 py Cor( 2p) 1.99999 -56.36213 95 Br 9 py Cor( 3p) 1.99993 -6.50455 96 Br 9 py Val( 4p) 1.47413 -0.24336 97 Br 9 py Ryd( 5p) 0.00224 0.58835 98 Br 9 pz Cor( 2p) 2.00000 -56.36026 99 Br 9 pz Cor( 3p) 1.99999 -6.49917 100 Br 9 pz Val( 4p) 1.94170 -0.27119 101 Br 9 pz Ryd( 5p) 0.00094 0.55102 102 Br 9 dxy Cor( 3d) 1.99986 -2.62404 103 Br 9 dxy Ryd( 4d) 0.00182 0.85664 104 Br 9 dxz Cor( 3d) 1.99998 -2.61861 105 Br 9 dxz Ryd( 4d) 0.00044 0.60719 106 Br 9 dyz Cor( 3d) 1.99996 -2.62185 107 Br 9 dyz Ryd( 4d) 0.00083 0.67550 108 Br 9 dx2y2 Cor( 3d) 1.99995 -2.62415 109 Br 9 dx2y2 Ryd( 4d) 0.00121 0.73001 110 Br 9 dz2 Cor( 3d) 1.99996 -2.61890 111 Br 9 dz2 Ryd( 4d) 0.00087 0.66415 112 H 10 S Val( 1S) 0.74130 0.09406 113 H 10 S Ryd( 2S) 0.00222 0.61496 114 H 11 S Val( 1S) 0.75971 0.07200 115 H 11 S Ryd( 2S) 0.00185 0.67325 116 H 12 S Val( 1S) 0.75622 0.08578 117 H 12 S Ryd( 2S) 0.00214 0.66721 118 H 13 S Val( 1S) 0.75419 0.10276 119 H 13 S Ryd( 2S) 0.00193 0.68728 120 H 14 S Val( 1S) 0.77212 0.08559 121 H 14 S Ryd( 2S) 0.00159 0.66731 122 H 15 S Val( 1S) 0.76403 0.09254 123 H 15 S Ryd( 2S) 0.00077 0.64620 124 H 16 S Val( 1S) 0.77241 0.08670 125 H 16 S Ryd( 2S) 0.00106 0.65952 126 H 17 S Val( 1S) 0.77580 0.08386 127 H 17 S Ryd( 2S) 0.00108 0.65812 WARNING: Population inversion found on atom Br 9 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.67386 1.99947 4.66676 0.00763 6.67386 C 2 -0.45833 1.99935 4.44808 0.01090 6.45833 C 3 -0.47673 1.99923 4.46466 0.01284 6.47673 C 4 -0.24925 1.99908 4.23128 0.01890 6.24925 C 5 -0.69063 1.99936 4.68170 0.00958 6.69063 H 6 0.24936 0.00000 0.74957 0.00107 0.75064 H 7 0.23671 0.00000 0.76212 0.00117 0.76329 H 8 0.24146 0.00000 0.75716 0.00138 0.75854 Br 9 -0.07032 27.99939 7.05901 0.01192 35.07032 H 10 0.25647 0.00000 0.74130 0.00222 0.74353 H 11 0.23844 0.00000 0.75971 0.00185 0.76156 H 12 0.24164 0.00000 0.75622 0.00214 0.75836 H 13 0.24389 0.00000 0.75419 0.00193 0.75611 H 14 0.22629 0.00000 0.77212 0.00159 0.77371 H 15 0.23520 0.00000 0.76403 0.00077 0.76480 H 16 0.22653 0.00000 0.77241 0.00106 0.77347 H 17 0.22313 0.00000 0.77580 0.00108 0.77687 ======================================================================= * Total * -0.00000 37.99587 37.91610 0.08803 76.00000 Natural Population -------------------------------------------------------- Core 37.99587 ( 99.9891% of 38) Valence 37.91610 ( 99.7792% of 38) Natural Minimal Basis 75.91197 ( 99.8842% of 76) Natural Rydberg Basis 0.08803 ( 0.1158% of 76) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.57) C 2 [core]2S( 1.03)2p( 3.41)3p( 0.01) C 3 [core]2S( 1.03)2p( 3.43)3p( 0.01) C 4 [core]2S( 1.05)2p( 3.18)3p( 0.01)3d( 0.01) C 5 [core]2S( 1.10)2p( 3.58)3p( 0.01) H 6 1S( 0.75) H 7 1S( 0.76) H 8 1S( 0.76) Br 9 [core]4S( 1.89)4p( 5.16)4d( 0.01) H 10 1S( 0.74) H 11 1S( 0.76) H 12 1S( 0.76) H 13 1S( 0.75) H 14 1S( 0.77) H 15 1S( 0.76) H 16 1S( 0.77) H 17 1S( 0.78) 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 75.70333 0.29667 19 16 0 3 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 37.99587 ( 99.989% of 38) Valence Lewis 37.70746 ( 99.230% of 38) ================== ============================ Total Lewis 75.70333 ( 99.610% of 76) ----------------------------------------------------- Valence non-Lewis 0.23662 ( 0.311% of 76) Rydberg non-Lewis 0.06004 ( 0.079% of 76) ================== ============================ Total non-Lewis 0.29667 ( 0.390% of 76) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98984) BD ( 1) C 1 - C 2 ( 49.58%) 0.7041* C 1 s( 28.35%)p 2.53( 71.61%)d 0.00( 0.04%) 0.0003 0.5324 -0.0102 0.0020 -0.7790 -0.0038 0.0288 -0.0090 0.3290 0.0091 -0.0014 -0.0120 0.0005 0.0144 -0.0055 ( 50.42%) 0.7101* C 2 s( 27.18%)p 2.68( 72.78%)d 0.00( 0.04%) 0.0001 0.5212 -0.0138 0.0008 0.7844 0.0090 -0.0192 -0.0104 -0.3346 0.0048 0.0005 -0.0126 0.0002 0.0143 -0.0048 2. (1.99005) BD ( 1) C 1 - H 15 ( 61.75%) 0.7858* C 1 s( 24.08%)p 3.15( 75.86%)d 0.00( 0.06%) 0.0000 0.4907 0.0007 -0.0006 0.4545 0.0057 -0.6599 0.0073 0.3411 -0.0089 -0.0173 0.0093 -0.0125 -0.0067 -0.0067 ( 38.25%) 0.6184* H 15 s(100.00%) 1.0000 0.0003 3. (1.99095) BD ( 1) C 1 - H 16 ( 61.45%) 0.7839* C 1 s( 23.79%)p 3.20( 76.14%)d 0.00( 0.06%) -0.0000 -0.4878 -0.0040 0.0006 0.0362 -0.0152 0.1095 0.0027 0.8648 -0.0011 -0.0001 -0.0016 -0.0052 0.0006 -0.0248 ( 38.55%) 0.6209* H 16 s(100.00%) -1.0000 -0.0012 4. (1.99149) BD ( 1) C 1 - H 17 ( 61.29%) 0.7829* C 1 s( 23.76%)p 3.21( 76.17%)d 0.00( 0.06%) 0.0000 0.4875 0.0039 -0.0005 0.4292 0.0128 0.7421 -0.0076 0.1630 -0.0052 0.0186 0.0042 0.0066 -0.0106 -0.0114 ( 38.71%) 0.6222* H 17 s(100.00%) 1.0000 0.0012 5. (1.98497) BD ( 1) C 2 - C 3 ( 48.97%) 0.6998* C 2 s( 26.75%)p 2.74( 73.21%)d 0.00( 0.04%) 0.0002 0.5171 -0.0092 0.0012 -0.4642 -0.0008 0.6436 0.0045 -0.3199 -0.0036 -0.0147 0.0073 -0.0098 -0.0050 -0.0061 ( 51.03%) 0.7143* C 3 s( 28.05%)p 2.56( 71.92%)d 0.00( 0.03%) 0.0002 0.5295 -0.0106 0.0015 0.4533 0.0027 -0.6403 -0.0004 0.3220 -0.0028 -0.0125 0.0074 -0.0097 -0.0046 -0.0048 6. (1.98042) BD ( 1) C 2 - H 13 ( 62.44%) 0.7902* C 2 s( 23.43%)p 3.27( 76.51%)d 0.00( 0.07%) 0.0001 -0.4839 -0.0093 0.0009 0.4062 -0.0077 0.7587 -0.0017 0.1556 -0.0137 -0.0183 -0.0038 -0.0069 0.0115 0.0115 ( 37.56%) 0.6128* H 13 s(100.00%) -1.0000 -0.0036 7. (1.98129) BD ( 1) C 2 - H 14 ( 61.46%) 0.7840* C 2 s( 22.67%)p 3.41( 77.26%)d 0.00( 0.07%) -0.0001 0.4760 0.0101 -0.0008 0.0581 -0.0005 0.0934 -0.0157 0.8719 -0.0055 0.0003 0.0025 0.0054 -0.0002 0.0256 ( 38.54%) 0.6208* H 14 s(100.00%) 1.0000 0.0024 8. (1.98564) BD ( 1) C 3 - C 4 ( 49.00%) 0.7000* C 3 s( 27.09%)p 2.69( 72.87%)d 0.00( 0.05%) 0.0002 0.5203 -0.0136 0.0013 -0.7874 -0.0059 0.0374 0.0007 0.3274 0.0020 -0.0021 -0.0131 0.0017 0.0158 -0.0060 ( 51.00%) 0.7141* C 4 s( 30.72%)p 2.25( 69.23%)d 0.00( 0.04%) 0.0002 0.5541 -0.0135 0.0004 0.7505 0.0129 -0.1135 0.0024 -0.3407 -0.0020 -0.0040 -0.0132 0.0017 0.0148 -0.0055 9. (1.96584) BD ( 1) C 3 - H 11 ( 61.90%) 0.7868* C 3 s( 22.10%)p 3.52( 77.83%)d 0.00( 0.07%) -0.0003 0.4700 0.0103 -0.0013 0.4134 0.0021 0.7622 -0.0048 0.1615 -0.0152 0.0170 0.0034 0.0086 -0.0140 -0.0117 ( 38.10%) 0.6173* H 11 s(100.00%) 1.0000 0.0034 10. (1.98028) BD ( 1) C 3 - H 12 ( 62.32%) 0.7894* C 3 s( 22.80%)p 3.38( 77.13%)d 0.00( 0.07%) 0.0001 -0.4774 -0.0090 0.0012 0.0517 -0.0095 0.0810 -0.0080 0.8729 -0.0045 -0.0008 -0.0040 -0.0025 -0.0005 -0.0253 ( 37.68%) 0.6139* H 12 s(100.00%) -1.0000 -0.0037 11. (1.99012) BD ( 1) C 4 - C 5 ( 51.40%) 0.7169* C 4 s( 30.25%)p 2.30( 69.71%)d 0.00( 0.04%) 0.0001 0.5497 -0.0171 0.0004 -0.4418 -0.0142 0.6444 0.0129 -0.2938 0.0066 -0.0149 0.0068 -0.0098 -0.0063 -0.0067 ( 48.60%) 0.6972* C 5 s( 27.98%)p 2.57( 71.98%)d 0.00( 0.05%) 0.0003 0.5288 -0.0132 0.0021 0.4124 -0.0021 -0.6895 -0.0108 0.2722 0.0101 -0.0146 0.0060 -0.0096 -0.0075 -0.0074 12. (1.98211) BD ( 1) C 4 -Br 9 ( 45.15%) 0.6720* C 4 s( 13.70%)p 6.29( 86.17%)d 0.01( 0.13%) -0.0000 -0.3686 -0.0338 0.0010 0.4896 -0.0120 0.7538 -0.0238 0.2294 -0.0184 -0.0268 -0.0071 -0.0111 0.0116 0.0157 ( 54.85%) 0.7406*Br 9 s( 11.69%)p 7.53( 88.07%)d 0.02( 0.24%) -0.0000 -0.0001 0.0001 -0.3393 0.0422 -0.0003 0.0000 0.0000 0.0000 -0.0001 -0.5090 -0.0247 0.0000 -0.0002 -0.7559 -0.0397 -0.0000 -0.0000 -0.2187 -0.0122 -0.0000 -0.0370 -0.0000 -0.0104 -0.0000 -0.0156 0.0000 0.0149 -0.0000 0.0208 13. (1.98135) BD ( 1) C 4 - H 10 ( 63.23%) 0.7952* C 4 s( 25.45%)p 2.93( 74.47%)d 0.00( 0.08%) -0.0001 0.5045 0.0058 -0.0000 0.0155 -0.0071 -0.0263 -0.0016 0.8624 0.0014 -0.0006 0.0005 -0.0018 0.0002 0.0281 ( 36.77%) 0.6064* H 10 s(100.00%) 1.0000 0.0050 14. (1.98929) BD ( 1) C 5 - H 6 ( 62.49%) 0.7905* C 5 s( 24.40%)p 3.10( 75.54%)d 0.00( 0.06%) 0.0000 -0.4940 -0.0016 0.0005 0.7985 -0.0030 -0.0352 -0.0115 -0.3409 0.0113 0.0008 0.0162 -0.0008 -0.0174 0.0060 ( 37.51%) 0.6125* H 6 s(100.00%) -1.0000 -0.0008 15. (1.97700) BD ( 1) C 5 - H 7 ( 61.79%) 0.7861* C 5 s( 23.60%)p 3.23( 76.33%)d 0.00( 0.06%) -0.0002 0.4858 0.0038 -0.0007 0.4319 -0.0148 0.7225 0.0084 0.2334 -0.0068 0.0187 0.0070 0.0100 -0.0076 -0.0096 ( 38.21%) 0.6181* H 7 s(100.00%) 1.0000 0.0018 16. (1.98975) BD ( 1) C 5 - H 8 ( 62.20%) 0.7887* C 5 s( 24.01%)p 3.16( 75.93%)d 0.00( 0.06%) 0.0000 -0.4900 -0.0043 0.0006 0.0681 0.0120 0.0083 -0.0139 0.8685 -0.0035 -0.0001 -0.0020 -0.0011 0.0004 -0.0246 ( 37.80%) 0.6148* H 8 s(100.00%) -1.0000 -0.0017 17. (1.99947) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 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 18. (1.99935) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0002 -0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 19. (1.99923) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 0.0002 0.0000 0.0003 -0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 20. (1.99908) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0001 -0.0000 -0.0001 -0.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 21. (1.99936) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0003 0.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 22. (2.00000) CR ( 1)Br 9 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 0.0000 -0.0000 0.0000 23. (1.99997) CR ( 2)Br 9 s(100.00%) -0.0000 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 -0.0001 -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 24. (1.99985) CR ( 3)Br 9 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 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 25. (1.99999) CR ( 4)Br 9 s( 0.00%)p 1.00(100.00%) -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 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 26. (1.99997) CR ( 5)Br 9 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 27. (1.99999) CR ( 6)Br 9 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 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 28. (1.99993) CR ( 7)Br 9 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 1.0000 -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 29. (2.00000) CR ( 8)Br 9 s( 0.00%)p 1.00(100.00%) 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 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 30. (1.99999) CR ( 9)Br 9 s( 0.00%)p 1.00(100.00%) -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 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 31. (1.99986) CR (10)Br 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) -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 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 32. (1.99998) CR (11)Br 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) -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 -0.0001 -0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 33. (1.99996) CR (12)Br 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 34. (1.99995) CR (13)Br 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0001 -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 1.0000 0.0000 0.0000 -0.0000 35. (1.99995) CR (14)Br 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) -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 0.0000 0.0000 1.0000 0.0000 36. (1.99650) LP ( 1)Br 9 s( 88.04%)p 0.14( 11.96%)d 0.00( 0.00%) 0.0000 -0.0001 0.0000 0.9383 0.0082 -0.0001 0.0000 -0.0000 -0.0000 -0.0001 -0.2059 -0.0023 -0.0000 -0.0001 -0.2424 -0.0053 -0.0000 -0.0000 -0.1358 -0.0006 -0.0000 -0.0011 -0.0000 -0.0009 -0.0000 -0.0008 0.0000 -0.0000 0.0000 0.0004 37. (1.98411) LP ( 2)Br 9 s( 0.31%)p99.99( 99.67%)d 0.05( 0.01%) -0.0000 -0.0000 0.0001 0.0560 -0.0011 -0.0011 0.0000 0.0001 -0.0000 -0.0000 -0.1128 0.0017 -0.0000 -0.0000 -0.2284 0.0031 0.0000 -0.0000 0.9652 -0.0131 0.0000 -0.0042 -0.0001 0.0060 -0.0001 0.0084 -0.0000 0.0021 -0.0000 0.0043 38. (1.97647) LP ( 3)Br 9 s( 0.10%)p99.99( 99.89%)d 0.13( 0.01%) 0.0000 -0.0000 -0.0000 0.0314 0.0002 0.0003 -0.0001 0.0000 0.0000 -0.0000 0.8269 -0.0101 -0.0000 0.0000 -0.5599 0.0068 0.0000 0.0000 -0.0377 0.0002 -0.0001 0.0038 -0.0000 0.0027 0.0000 -0.0022 -0.0002 0.0101 0.0000 -0.0001 39. (0.00204) RY*( 1) C 1 s( 1.99%)p42.83( 85.04%)d 6.54( 12.98%) 0.0000 -0.0090 0.1402 0.0106 0.0068 0.3476 -0.0175 -0.7662 0.0097 0.3769 0.3092 -0.1265 -0.0302 -0.0403 0.1252 40. (0.00141) RY*( 2) C 1 s( 0.01%)p 1.00( 78.17%)d 0.28( 21.82%) 0.0000 -0.0007 0.0095 0.0003 0.0060 0.3235 0.0085 0.4752 0.0131 0.6715 -0.2305 -0.2041 0.0748 -0.0693 0.3362 41. (0.00028) RY*( 3) C 1 s( 17.11%)p 4.77( 81.62%)d 0.07( 1.27%) -0.0000 -0.0103 0.4112 -0.0438 -0.0196 0.7615 0.0002 0.1430 0.0085 -0.4641 -0.0742 0.0592 0.0388 0.0293 -0.0370 42. (0.00014) RY*( 4) C 1 s( 72.30%)p 0.22( 16.00%)d 0.16( 11.70%) -0.0000 0.0057 0.8136 0.2470 -0.0016 -0.3359 0.0046 -0.0554 -0.0025 0.2098 -0.2648 0.1424 0.0592 0.0713 -0.1343 43. (0.00001) RY*( 5) C 1 s( 1.67%)p 0.42( 0.71%)d58.42( 97.62%) 44. (0.00000) RY*( 6) C 1 s( 6.64%)p 2.51( 16.64%)d11.56( 76.72%) 45. (0.00000) RY*( 7) C 1 s( 2.31%)p 3.13( 7.24%)d39.11( 90.45%) 46. (0.00000) RY*( 8) C 1 s( 0.34%)p 1.97( 0.67%)d99.99( 98.99%) 47. (0.00000) RY*( 9) C 1 s( 96.12%)p 0.02( 2.03%)d 0.02( 1.84%) 48. (0.00000) RY*(10) C 1 s( 1.52%)p 7.95( 12.12%)d56.67( 86.36%) 49. (0.00306) RY*( 1) C 2 s( 0.36%)p99.99( 88.56%)d30.61( 11.08%) -0.0000 -0.0009 0.0596 0.0081 -0.0083 -0.0730 -0.0154 -0.5342 -0.0212 -0.7708 -0.1070 0.0080 -0.0437 0.0556 0.3070 50. (0.00261) RY*( 2) C 2 s( 5.10%)p17.45( 89.02%)d 1.15( 5.87%) -0.0000 -0.0047 0.2239 0.0296 0.0038 0.9159 0.0091 0.1325 0.0005 -0.1837 0.1369 0.0506 -0.0821 -0.1749 0.0100 51. (0.00101) RY*( 3) C 2 s( 7.41%)p 9.55( 70.75%)d 2.95( 21.84%) -0.0000 0.0107 0.2690 0.0403 0.0103 -0.3161 0.0037 0.6700 -0.0056 -0.3981 0.3840 -0.1579 -0.0337 -0.0967 0.1885 52. (0.00024) RY*( 4) C 2 s( 0.32%)p 1.05( 0.34%)d99.99( 99.34%) -0.0000 -0.0005 0.0568 0.0023 -0.0000 0.0091 0.0002 -0.0258 -0.0042 0.0514 -0.3667 -0.6326 0.3381 -0.5752 0.1160 53. (0.00019) RY*( 5) C 2 s( 47.71%)p 0.66( 31.57%)d 0.43( 20.72%) -0.0000 -0.0039 0.6884 -0.0568 0.0023 -0.1065 0.0204 -0.4054 -0.0196 0.3731 0.3915 -0.0299 -0.0177 -0.0650 0.2202 54. (0.00011) RY*( 6) C 2 s( 43.68%)p 0.08( 3.34%)d 1.21( 52.98%) 0.0000 0.0051 0.6069 0.2616 0.0060 -0.0528 -0.0052 0.1475 0.0015 -0.0937 -0.5490 0.1313 0.1518 0.2717 -0.3381 55. (0.00007) RY*( 7) C 2 s( 1.31%)p 2.57( 3.37%)d72.72( 95.32%) 56. (0.00000) RY*( 8) C 2 s( 0.70%)p 0.61( 0.43%)d99.99( 98.88%) 57. (0.00001) RY*( 9) C 2 s( 93.22%)p 0.01( 1.40%)d 0.06( 5.39%) 58. (0.00000) RY*(10) C 2 s( 0.16%)p70.96( 11.48%)d99.99( 88.36%) 59. (0.00374) RY*( 1) C 3 s( 0.28%)p99.99( 92.04%)d27.17( 7.67%) -0.0000 0.0012 0.0530 0.0034 0.0078 0.4623 0.0129 0.4947 0.0197 0.6793 -0.0631 -0.0093 -0.0192 0.1036 0.2481 60. (0.00275) RY*( 2) C 3 s( 1.58%)p59.81( 94.24%)d 2.66( 4.19%) -0.0000 0.0006 0.1252 0.0084 -0.0028 0.5423 -0.0056 -0.7841 0.0029 0.1827 0.1333 -0.1393 0.0410 0.0316 0.0448 61. (0.00208) RY*( 3) C 3 s( 18.38%)p 3.77( 69.21%)d 0.68( 12.41%) -0.0000 0.0068 0.4273 0.0341 -0.0008 -0.6150 -0.0041 -0.2147 0.0077 0.5174 0.1806 0.0309 -0.1223 -0.2016 0.1869 62. (0.00039) RY*( 4) C 3 s( 71.55%)p 0.28( 19.91%)d 0.12( 8.54%) -0.0000 0.0000 0.8439 0.0572 -0.0134 0.2224 -0.0158 0.2210 0.0101 -0.3167 -0.0746 -0.1438 0.1157 -0.1855 -0.1066 63. (0.00021) RY*( 5) C 3 s( 0.10%)p82.47( 8.46%)d99.99( 91.44%) -0.0000 -0.0025 0.0319 0.0021 -0.0122 0.1715 -0.0137 0.1377 0.0091 -0.1893 0.8152 0.4281 -0.2154 -0.0324 0.1380 64. (0.00021) RY*( 6) C 3 s( 8.52%)p 0.22( 1.83%)d10.52( 89.64%) 0.0000 0.0017 0.2758 0.0956 0.0070 -0.0685 0.0098 -0.1070 0.0026 -0.0455 -0.2361 0.4343 -0.1795 0.7871 0.0178 65. (0.00008) RY*( 7) C 3 s( 8.16%)p 1.03( 8.39%)d10.22( 83.45%) 66. (0.00004) RY*( 8) C 3 s( 0.89%)p 5.42( 4.84%)d99.99( 94.26%) 67. (0.00001) RY*( 9) C 3 s( 90.49%)p 0.01( 0.88%)d 0.10( 8.62%) 68. (0.00000) RY*(10) C 3 s( 0.00%)p 1.00( 0.44%)d99.99( 99.56%) 69. (0.00466) RY*( 1) C 4 s( 0.28%)p99.99( 94.10%)d20.09( 5.62%) 0.0000 -0.0085 0.0516 0.0081 0.0144 -0.4894 -0.0032 0.7501 0.0019 -0.3724 0.0388 -0.1265 -0.0730 -0.1823 0.0098 70. (0.00387) RY*( 2) C 4 s( 0.03%)p99.99( 91.99%)d99.99( 7.98%) 0.0000 -0.0016 0.0163 -0.0054 0.0126 -0.7656 -0.0134 -0.2145 -0.0090 0.5360 -0.1607 0.0715 0.1988 -0.0770 0.0582 71. (0.00327) RY*( 3) C 4 s( 2.86%)p29.27( 83.64%)d 4.72( 13.50%) 0.0000 -0.0144 0.1682 -0.0090 0.0242 0.3188 0.0338 0.5283 0.0188 0.6735 0.2002 0.0854 0.1362 -0.0929 -0.2459 72. (0.00080) RY*( 4) C 4 s( 46.72%)p 0.03( 1.44%)d 1.11( 51.84%) -0.0000 0.0028 0.6815 0.0522 0.0149 0.0006 0.0317 -0.0921 -0.0235 -0.0642 0.4025 0.1587 0.0927 -0.0858 0.5615 73. (0.00043) RY*( 5) C 4 s( 2.69%)p 3.01( 8.10%)d33.18( 89.22%) 0.0000 -0.0028 0.1557 0.0513 -0.0021 0.2526 -0.0095 0.1297 -0.0079 0.0123 -0.7897 -0.0677 0.2336 -0.3204 0.3266 74. (0.00042) RY*( 6) C 4 s( 0.63%)p10.50( 6.63%)d99.99( 92.74%) -0.0000 -0.0052 0.0604 0.0513 -0.0125 -0.0365 -0.0058 0.2515 -0.0043 0.0382 -0.2251 0.1642 0.0688 0.8953 0.2085 75. (0.00023) RY*( 7) C 4 s( 0.49%)p 1.15( 0.56%)d99.99( 98.96%) -0.0000 0.0018 0.0696 -0.0035 -0.0144 0.0129 0.0152 -0.0582 0.0029 -0.0397 0.1531 -0.7781 0.5746 0.1646 -0.0583 76. (0.00009) RY*( 8) C 4 s( 45.12%)p 0.11( 4.75%)d 1.11( 50.13%) 77. (0.00004) RY*( 9) C 4 s( 10.22%)p 0.79( 8.02%)d 8.00( 81.76%) 78. (0.00000) RY*(10) C 4 s( 90.85%)p 0.01( 1.20%)d 0.09( 7.95%) 79. (0.00249) RY*( 1) C 5 s( 0.55%)p99.99( 91.60%)d14.35( 7.86%) 0.0000 -0.0071 0.0733 0.0072 -0.0181 -0.8018 -0.0005 -0.1888 0.0117 0.4868 0.1234 0.0668 -0.1170 -0.1672 0.1312 80. (0.00205) RY*( 2) C 5 s( 1.02%)p90.50( 92.16%)d 6.70( 6.82%) -0.0000 -0.0018 0.1009 -0.0024 0.0046 0.2911 0.0033 0.6354 0.0135 0.6580 -0.0286 0.0874 -0.1089 0.0925 0.1983 81. (0.00041) RY*( 3) C 5 s( 53.35%)p 0.78( 41.83%)d 0.09( 4.82%) -0.0000 -0.0075 0.7298 0.0276 0.0127 -0.3190 -0.0177 0.4063 0.0078 -0.3885 -0.1788 -0.0076 0.0014 0.1272 0.0032 82. (0.00025) RY*( 4) C 5 s( 17.08%)p 2.76( 47.18%)d 2.09( 35.74%) 0.0000 0.0111 0.4007 0.1008 0.0036 0.2416 0.0223 -0.5830 -0.0009 0.2702 -0.4671 -0.0188 -0.1531 0.3167 0.1230 83. (0.00011) RY*( 5) C 5 s( 28.24%)p 0.44( 12.40%)d 2.10( 59.36%) -0.0000 0.0057 0.4558 0.2732 -0.0077 0.2407 -0.0119 -0.1357 -0.0089 0.2176 0.3826 -0.1665 0.2979 -0.4395 -0.3710 84. (0.00001) RY*( 6) C 5 s( 3.37%)p 0.24( 0.81%)d28.40( 95.81%) 85. (0.00002) RY*( 7) C 5 s( 4.28%)p 2.48( 10.60%)d19.90( 85.12%) 86. (0.00000) RY*( 8) C 5 s( 1.66%)p 0.31( 0.51%)d58.93( 97.83%) 87. (0.00000) RY*( 9) C 5 s( 90.35%)p 0.03( 2.91%)d 0.07( 6.75%) 88. (0.00001) RY*(10) C 5 s( 0.11%)p 2.17( 0.24%)d99.99( 99.66%) 89. (0.00107) RY*( 1) H 6 s(100.00%) -0.0008 1.0000 90. (0.00117) RY*( 1) H 7 s(100.00%) -0.0018 1.0000 91. (0.00138) RY*( 1) H 8 s(100.00%) -0.0017 1.0000 92. (0.00145) RY*( 1)Br 9 s( 5.44%)p 6.66( 36.27%)d10.71( 58.29%) -0.0000 0.0000 -0.0000 0.0058 0.2331 0.0042 -0.0072 -0.0007 -0.0000 -0.0000 0.0137 0.0041 -0.0000 0.0000 0.0219 -0.4172 -0.0000 0.0000 0.0056 0.4335 -0.0000 -0.0393 -0.0000 0.3357 0.0000 0.4024 0.0000 0.3818 -0.0000 0.4011 93. (0.00132) RY*( 2)Br 9 s( 0.25%)p99.99( 36.27%)d99.99( 63.49%) 0.0000 0.0000 -0.0000 0.0015 0.0496 -0.0033 -0.0021 -0.0004 -0.0000 -0.0000 0.0041 -0.5091 0.0000 0.0000 0.0036 0.2159 -0.0000 0.0000 0.0010 0.2384 -0.0000 -0.3510 -0.0000 0.0942 0.0000 0.2541 0.0000 -0.6368 -0.0000 0.1808 94. (0.00077) RY*( 3)Br 9 s( 26.77%)p 2.02( 54.02%)d 0.72( 19.21%) -0.0000 0.0000 -0.0000 0.0158 0.5054 0.1096 0.0007 -0.0004 -0.0000 -0.0000 0.0369 -0.4089 -0.0000 0.0000 0.0551 -0.5000 -0.0000 0.0000 0.0173 -0.3439 -0.0000 -0.2797 -0.0000 -0.1509 0.0000 -0.2654 0.0000 0.0563 -0.0000 -0.1323 95. (0.00013) RY*( 4)Br 9 s( 2.42%)p 4.24( 10.24%)d36.15( 87.34%) 0.0000 -0.0000 0.0000 -0.0009 0.1220 -0.0904 0.0301 -0.0135 0.0000 0.0000 -0.0023 0.1571 -0.0000 -0.0000 -0.0026 0.2118 0.0000 -0.0000 -0.0020 0.1813 0.0000 -0.5542 0.0000 0.1952 -0.0000 0.1727 -0.0000 0.2385 0.0000 -0.6644 96. (0.00009) RY*( 5)Br 9 s( 11.04%)p 1.55( 17.13%)d 6.51( 71.83%) 97. (0.00005) RY*( 6)Br 9 s( 0.57%)p 4.65( 2.65%)d99.99( 96.78%) 98. (0.00002) RY*( 7)Br 9 s( 62.93%)p 0.20( 12.66%)d 0.39( 24.41%) 99. (0.00000) RY*( 8)Br 9 s( 99.98%)p 0.00( 0.00%)d 0.00( 0.02%) 100. (0.00000) RY*( 9)Br 9 s( 0.57%)p99.99( 63.10%)d63.71( 36.33%) 101. (0.00001) RY*(10)Br 9 s( 0.02%)p99.99( 61.83%)d99.99( 38.15%) 102. (0.00001) RY*(11)Br 9 s( 90.13%)p 0.07( 6.22%)d 0.04( 3.66%) 103. (0.00000) RY*(12)Br 9 s( 99.74%)p 0.00( 0.02%)d 0.00( 0.24%) 104. (0.00224) RY*( 1) H 10 s(100.00%) -0.0050 1.0000 105. (0.00186) RY*( 1) H 11 s(100.00%) -0.0034 1.0000 106. (0.00215) RY*( 1) H 12 s(100.00%) -0.0037 1.0000 107. (0.00194) RY*( 1) H 13 s(100.00%) -0.0036 1.0000 108. (0.00159) RY*( 1) H 14 s(100.00%) -0.0024 1.0000 109. (0.00077) RY*( 1) H 15 s(100.00%) -0.0003 1.0000 110. (0.00106) RY*( 1) H 16 s(100.00%) -0.0012 1.0000 111. (0.00108) RY*( 1) H 17 s(100.00%) -0.0012 1.0000 112. (0.00613) BD*( 1) C 1 - C 2 ( 50.42%) 0.7101* C 1 s( 28.35%)p 2.53( 71.61%)d 0.00( 0.04%) 0.0003 0.5324 -0.0102 0.0020 -0.7790 -0.0038 0.0288 -0.0090 0.3290 0.0091 -0.0014 -0.0120 0.0005 0.0144 -0.0055 ( 49.58%) -0.7041* C 2 s( 27.18%)p 2.68( 72.78%)d 0.00( 0.04%) 0.0001 0.5212 -0.0138 0.0008 0.7844 0.0090 -0.0192 -0.0104 -0.3346 0.0048 0.0005 -0.0126 0.0002 0.0143 -0.0048 113. (0.00475) BD*( 1) C 1 - H 15 ( 38.25%) 0.6184* C 1 s( 24.08%)p 3.15( 75.86%)d 0.00( 0.06%) -0.0000 -0.4907 -0.0007 0.0006 -0.4545 -0.0057 0.6599 -0.0073 -0.3411 0.0089 0.0173 -0.0093 0.0125 0.0067 0.0067 ( 61.75%) -0.7858* H 15 s(100.00%) -1.0000 -0.0003 114. (0.00785) BD*( 1) C 1 - H 16 ( 38.55%) 0.6209* C 1 s( 23.79%)p 3.20( 76.14%)d 0.00( 0.06%) 0.0000 0.4878 0.0040 -0.0006 -0.0362 0.0152 -0.1095 -0.0027 -0.8648 0.0011 0.0001 0.0016 0.0052 -0.0006 0.0248 ( 61.45%) -0.7839* H 16 s(100.00%) 1.0000 0.0012 115. (0.00804) BD*( 1) C 1 - H 17 ( 38.71%) 0.6222* C 1 s( 23.76%)p 3.21( 76.17%)d 0.00( 0.06%) -0.0000 -0.4875 -0.0039 0.0005 -0.4292 -0.0128 -0.7421 0.0076 -0.1630 0.0052 -0.0186 -0.0042 -0.0066 0.0106 0.0114 ( 61.29%) -0.7829* H 17 s(100.00%) -1.0000 -0.0012 116. (0.01409) BD*( 1) C 2 - C 3 ( 51.03%) 0.7143* C 2 s( 26.75%)p 2.74( 73.21%)d 0.00( 0.04%) 0.0002 0.5171 -0.0092 0.0012 -0.4642 -0.0008 0.6436 0.0045 -0.3199 -0.0036 -0.0147 0.0073 -0.0098 -0.0050 -0.0061 ( 48.97%) -0.6998* C 3 s( 28.05%)p 2.56( 71.92%)d 0.00( 0.03%) 0.0002 0.5295 -0.0106 0.0015 0.4533 0.0027 -0.6403 -0.0004 0.3220 -0.0028 -0.0125 0.0074 -0.0097 -0.0046 -0.0048 117. (0.01664) BD*( 1) C 2 - H 13 ( 37.56%) 0.6128* C 2 s( 23.43%)p 3.27( 76.51%)d 0.00( 0.07%) -0.0001 0.4839 0.0093 -0.0009 -0.4062 0.0077 -0.7587 0.0017 -0.1556 0.0137 0.0183 0.0038 0.0069 -0.0115 -0.0115 ( 62.44%) -0.7902* H 13 s(100.00%) 1.0000 0.0036 118. (0.01399) BD*( 1) C 2 - H 14 ( 38.54%) 0.6208* C 2 s( 22.67%)p 3.41( 77.26%)d 0.00( 0.07%) 0.0001 -0.4760 -0.0101 0.0008 -0.0581 0.0005 -0.0934 0.0157 -0.8719 0.0055 -0.0003 -0.0025 -0.0054 0.0002 -0.0256 ( 61.46%) -0.7840* H 14 s(100.00%) -1.0000 -0.0024 119. (0.02281) BD*( 1) C 3 - C 4 ( 51.00%) 0.7141* C 3 s( 27.09%)p 2.69( 72.87%)d 0.00( 0.05%) 0.0002 0.5203 -0.0136 0.0013 -0.7874 -0.0059 0.0374 0.0007 0.3274 0.0020 -0.0021 -0.0131 0.0017 0.0158 -0.0060 ( 49.00%) -0.7000* C 4 s( 30.72%)p 2.25( 69.23%)d 0.00( 0.04%) 0.0002 0.5541 -0.0135 0.0004 0.7505 0.0129 -0.1135 0.0024 -0.3407 -0.0020 -0.0040 -0.0132 0.0017 0.0148 -0.0055 120. (0.01730) BD*( 1) C 3 - H 11 ( 38.10%) 0.6173* C 3 s( 22.10%)p 3.52( 77.83%)d 0.00( 0.07%) 0.0003 -0.4700 -0.0103 0.0013 -0.4134 -0.0021 -0.7622 0.0048 -0.1615 0.0152 -0.0170 -0.0034 -0.0086 0.0140 0.0117 ( 61.90%) -0.7868* H 11 s(100.00%) -1.0000 -0.0034 121. (0.01605) BD*( 1) C 3 - H 12 ( 37.68%) 0.6139* C 3 s( 22.80%)p 3.38( 77.13%)d 0.00( 0.07%) -0.0001 0.4774 0.0090 -0.0012 -0.0517 0.0095 -0.0810 0.0080 -0.8729 0.0045 0.0008 0.0040 0.0025 0.0005 0.0253 ( 62.32%) -0.7894* H 12 s(100.00%) 1.0000 0.0037 122. (0.01371) BD*( 1) C 4 - C 5 ( 48.60%) 0.6972* C 4 s( 30.25%)p 2.30( 69.71%)d 0.00( 0.04%) -0.0001 -0.5497 0.0171 -0.0004 0.4418 0.0142 -0.6444 -0.0129 0.2938 -0.0066 0.0149 -0.0068 0.0098 0.0063 0.0067 ( 51.40%) -0.7169* C 5 s( 27.98%)p 2.57( 71.98%)d 0.00( 0.05%) -0.0003 -0.5288 0.0132 -0.0021 -0.4124 0.0021 0.6895 0.0108 -0.2722 -0.0101 0.0146 -0.0060 0.0096 0.0075 0.0074 123. (0.05063) BD*( 1) C 4 -Br 9 ( 54.85%) 0.7406* C 4 s( 13.70%)p 6.29( 86.17%)d 0.01( 0.13%) -0.0000 -0.3686 -0.0338 0.0010 0.4896 -0.0120 0.7538 -0.0238 0.2294 -0.0184 -0.0268 -0.0071 -0.0111 0.0116 0.0157 ( 45.15%) -0.6720*Br 9 s( 11.69%)p 7.53( 88.07%)d 0.02( 0.24%) -0.0000 -0.0001 0.0001 -0.3393 0.0422 -0.0003 0.0000 0.0000 0.0000 -0.0001 -0.5090 -0.0247 0.0000 -0.0002 -0.7559 -0.0397 -0.0000 -0.0000 -0.2187 -0.0122 -0.0000 -0.0370 -0.0000 -0.0104 -0.0000 -0.0156 0.0000 0.0149 -0.0000 0.0208 124. (0.02022) BD*( 1) C 4 - H 10 ( 36.77%) 0.6064* C 4 s( 25.45%)p 2.93( 74.47%)d 0.00( 0.08%) 0.0001 -0.5045 -0.0058 0.0000 -0.0155 0.0071 0.0263 0.0016 -0.8624 -0.0014 0.0006 -0.0005 0.0018 -0.0002 -0.0281 ( 63.23%) -0.7952* H 10 s(100.00%) -1.0000 -0.0050 125. (0.00537) BD*( 1) C 5 - H 6 ( 37.51%) 0.6125* C 5 s( 24.40%)p 3.10( 75.54%)d 0.00( 0.06%) -0.0000 0.4940 0.0016 -0.0005 -0.7985 0.0030 0.0352 0.0115 0.3409 -0.0113 -0.0008 -0.0162 0.0008 0.0174 -0.0060 ( 62.49%) -0.7905* H 6 s(100.00%) 1.0000 0.0008 126. (0.01091) BD*( 1) C 5 - H 7 ( 38.21%) 0.6181* C 5 s( 23.60%)p 3.23( 76.33%)d 0.00( 0.06%) 0.0002 -0.4858 -0.0038 0.0007 -0.4319 0.0148 -0.7225 -0.0084 -0.2334 0.0068 -0.0187 -0.0070 -0.0100 0.0076 0.0096 ( 61.79%) -0.7861* H 7 s(100.00%) -1.0000 -0.0018 127. (0.00814) BD*( 1) C 5 - H 8 ( 37.80%) 0.6148* C 5 s( 24.01%)p 3.16( 75.93%)d 0.00( 0.06%) -0.0000 0.4900 0.0043 -0.0006 -0.0681 -0.0120 -0.0083 0.0139 -0.8685 0.0035 0.0001 0.0020 0.0011 -0.0004 0.0246 ( 62.20%) -0.7887* H 8 s(100.00%) 1.0000 0.0017 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 ======================================================================================== 8. BD ( 1) C 3 - C 4 67.6 174.6 67.5 177.2 2.4 114.0 351.7 3.1 10. BD ( 1) C 3 - H 12 173.9 231.4 174.5 240.0 1.0 -- -- -- 11. BD ( 1) C 4 - C 5 109.1 122.0 109.7 124.8 2.7 70.8 300.4 1.5 13. BD ( 1) C 4 - H 10 2.0 319.9 1.9 286.8 1.1 -- -- -- 16. BD ( 1) C 5 - H 8 175.3 187.2 174.7 176.0 1.1 -- -- -- 37. LP ( 2)Br 9 -- -- 14.8 243.8 -- -- -- -- 38. LP ( 3)Br 9 -- -- 92.2 325.9 -- -- -- -- 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 / 61. RY*( 3) C 3 1.02 1.59 0.036 1. BD ( 1) C 1 - C 2 /113. BD*( 1) C 1 - H 15 0.51 1.05 0.021 1. BD ( 1) C 1 - C 2 /116. BD*( 1) C 2 - C 3 0.71 0.98 0.024 1. BD ( 1) C 1 - C 2 /117. BD*( 1) C 2 - H 13 0.57 1.05 0.022 1. BD ( 1) C 1 - C 2 /118. BD*( 1) C 2 - H 14 0.52 1.04 0.021 1. BD ( 1) C 1 - C 2 /119. BD*( 1) C 3 - C 4 2.44 0.96 0.043 2. BD ( 1) C 1 - H 15 / 51. RY*( 3) C 2 0.54 1.49 0.025 2. BD ( 1) C 1 - H 15 /116. BD*( 1) C 2 - C 3 3.16 0.88 0.047 3. BD ( 1) C 1 - H 16 /118. BD*( 1) C 2 - H 14 2.63 0.94 0.044 4. BD ( 1) C 1 - H 17 / 49. RY*( 1) C 2 0.65 1.52 0.028 4. BD ( 1) C 1 - H 17 /117. BD*( 1) C 2 - H 13 2.52 0.95 0.044 5. BD ( 1) C 2 - C 3 / 39. RY*( 1) C 1 0.94 1.52 0.034 5. BD ( 1) C 2 - C 3 / 69. RY*( 1) C 4 0.57 1.37 0.025 5. BD ( 1) C 2 - C 3 / 70. RY*( 2) C 4 0.59 1.31 0.025 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 1 - C 2 0.52 0.99 0.020 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 1 - H 15 1.41 1.05 0.034 5. BD ( 1) C 2 - C 3 /117. BD*( 1) C 2 - H 13 0.54 1.06 0.021 5. BD ( 1) C 2 - C 3 /119. BD*( 1) C 3 - C 4 0.77 0.97 0.024 5. BD ( 1) C 2 - C 3 /120. BD*( 1) C 3 - H 11 0.60 1.02 0.022 5. BD ( 1) C 2 - C 3 /121. BD*( 1) C 3 - H 12 0.61 1.03 0.022 5. BD ( 1) C 2 - C 3 /122. BD*( 1) C 4 - C 5 1.89 0.97 0.038 6. BD ( 1) C 2 - H 13 / 40. RY*( 2) C 1 0.51 1.47 0.025 6. BD ( 1) C 2 - H 13 / 59. RY*( 1) C 3 0.77 1.48 0.030 6. BD ( 1) C 2 - H 13 /115. BD*( 1) C 1 - H 17 2.77 0.93 0.046 6. BD ( 1) C 2 - H 13 /120. BD*( 1) C 3 - H 11 2.82 0.91 0.045 7. BD ( 1) C 2 - H 14 / 40. RY*( 2) C 1 0.61 1.47 0.027 7. BD ( 1) C 2 - H 14 /114. BD*( 1) C 1 - H 16 2.76 0.94 0.045 7. BD ( 1) C 2 - H 14 /121. BD*( 1) C 3 - H 12 2.91 0.93 0.046 8. BD ( 1) C 3 - C 4 / 50. RY*( 2) C 2 0.88 1.49 0.032 8. BD ( 1) C 3 - C 4 / 79. RY*( 1) C 5 1.14 1.46 0.036 8. BD ( 1) C 3 - C 4 /112. BD*( 1) C 1 - C 2 1.57 1.02 0.036 8. BD ( 1) C 3 - C 4 /116. BD*( 1) C 2 - C 3 0.83 1.02 0.026 8. BD ( 1) C 3 - C 4 /121. BD*( 1) C 3 - H 12 0.63 1.07 0.023 8. BD ( 1) C 3 - C 4 /122. BD*( 1) C 4 - C 5 0.71 1.00 0.024 8. BD ( 1) C 3 - C 4 /124. BD*( 1) C 4 - H 10 0.61 1.09 0.023 8. BD ( 1) C 3 - C 4 /125. BD*( 1) C 5 - H 6 1.35 1.08 0.034 9. BD ( 1) C 3 - H 11 / 49. RY*( 1) C 2 0.52 1.52 0.025 9. BD ( 1) C 3 - H 11 / 71. RY*( 3) C 4 0.55 1.52 0.026 9. BD ( 1) C 3 - H 11 /117. BD*( 1) C 2 - H 13 2.60 0.96 0.045 9. BD ( 1) C 3 - H 11 /123. BD*( 1) C 4 -Br 9 6.44 0.54 0.053 10. BD ( 1) C 3 - H 12 / 49. RY*( 1) C 2 0.75 1.52 0.030 10. BD ( 1) C 3 - H 12 /118. BD*( 1) C 2 - H 14 2.54 0.94 0.044 10. BD ( 1) C 3 - H 12 /124. BD*( 1) C 4 - H 10 2.77 0.95 0.046 11. BD ( 1) C 4 - C 5 / 60. RY*( 2) C 3 0.94 1.44 0.033 11. BD ( 1) C 4 - C 5 /116. BD*( 1) C 2 - C 3 2.04 1.02 0.041 11. BD ( 1) C 4 - C 5 /119. BD*( 1) C 3 - C 4 0.91 1.01 0.027 11. BD ( 1) C 4 - C 5 /124. BD*( 1) C 4 - H 10 0.61 1.09 0.023 11. BD ( 1) C 4 - C 5 /125. BD*( 1) C 5 - H 6 0.60 1.09 0.023 11. BD ( 1) C 4 - C 5 /127. BD*( 1) C 5 - H 8 0.54 1.08 0.022 12. BD ( 1) C 4 -Br 9 / 59. RY*( 1) C 3 0.75 1.55 0.031 12. BD ( 1) C 4 -Br 9 / 80. RY*( 2) C 5 0.71 1.32 0.027 12. BD ( 1) C 4 -Br 9 /120. BD*( 1) C 3 - H 11 2.31 0.98 0.042 12. BD ( 1) C 4 -Br 9 /126. BD*( 1) C 5 - H 7 2.59 0.98 0.045 13. BD ( 1) C 4 - H 10 / 59. RY*( 1) C 3 0.67 1.53 0.029 13. BD ( 1) C 4 - H 10 / 80. RY*( 2) C 5 0.58 1.29 0.025 13. BD ( 1) C 4 - H 10 /121. BD*( 1) C 3 - H 12 2.56 0.97 0.045 13. BD ( 1) C 4 - H 10 /123. BD*( 1) C 4 -Br 9 0.85 0.57 0.020 13. BD ( 1) C 4 - H 10 /127. BD*( 1) C 5 - H 8 2.60 0.97 0.045 14. BD ( 1) C 5 - H 6 /119. BD*( 1) C 3 - C 4 3.16 0.88 0.047 15. BD ( 1) C 5 - H 7 /123. BD*( 1) C 4 -Br 9 5.67 0.55 0.050 16. BD ( 1) C 5 - H 8 /124. BD*( 1) C 4 - H 10 2.72 0.96 0.046 17. CR ( 1) C 1 / 50. RY*( 2) C 2 0.83 10.91 0.085 18. CR ( 1) C 2 / 41. RY*( 3) C 1 1.21 10.75 0.102 18. CR ( 1) C 2 / 60. RY*( 2) C 3 0.95 10.86 0.091 19. CR ( 1) C 3 / 51. RY*( 3) C 2 0.56 11.06 0.070 19. CR ( 1) C 3 / 53. RY*( 5) C 2 0.64 11.31 0.076 19. CR ( 1) C 3 / 70. RY*( 2) C 4 1.63 10.78 0.119 20. CR ( 1) C 4 / 62. RY*( 4) C 3 0.59 11.43 0.074 20. CR ( 1) C 4 / 81. RY*( 3) C 5 0.98 11.15 0.094 20. CR ( 1) C 4 /123. BD*( 1) C 4 -Br 9 1.95 10.17 0.127 21. CR ( 1) C 5 / 69. RY*( 1) C 4 1.90 10.84 0.128 36. LP ( 1)Br 9 / 71. RY*( 3) C 4 0.97 1.94 0.039 37. LP ( 2)Br 9 / 70. RY*( 2) C 4 0.66 1.00 0.023 37. LP ( 2)Br 9 /119. BD*( 1) C 3 - C 4 0.67 0.65 0.019 37. LP ( 2)Br 9 /122. BD*( 1) C 4 - C 5 0.64 0.65 0.018 37. LP ( 2)Br 9 /124. BD*( 1) C 4 - H 10 1.85 0.74 0.033 38. LP ( 3)Br 9 /117. BD*( 1) C 2 - H 13 1.02 0.74 0.025 38. LP ( 3)Br 9 /119. BD*( 1) C 3 - C 4 1.69 0.65 0.030 38. LP ( 3)Br 9 /120. BD*( 1) C 3 - H 11 0.58 0.70 0.018 38. LP ( 3)Br 9 /122. BD*( 1) C 4 - C 5 1.53 0.65 0.028 38. LP ( 3)Br 9 /126. BD*( 1) C 5 - H 7 0.80 0.71 0.021 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H11Br) 1. BD ( 1) C 1 - C 2 1.98984 -0.58556 119(v),61(v),116(g),117(g) 118(g),113(g) 2. BD ( 1) C 1 - H 15 1.99005 -0.48914 116(v),51(v) 3. BD ( 1) C 1 - H 16 1.99095 -0.48899 118(v) 4. BD ( 1) C 1 - H 17 1.99149 -0.48977 117(v),49(v) 5. BD ( 1) C 2 - C 3 1.98497 -0.59022 122(v),113(v),39(v),119(g) 121(g),120(g),70(v),69(v) 117(g),112(g) 6. BD ( 1) C 2 - H 13 1.98042 -0.48126 120(v),115(v),59(v),40(v) 7. BD ( 1) C 2 - H 14 1.98129 -0.48286 121(v),114(v),40(v) 8. BD ( 1) C 3 - C 4 1.98564 -0.62651 112(v),125(v),79(v),50(v) 116(g),122(g),121(g),124(g) 9. BD ( 1) C 3 - H 11 1.96584 -0.49189 123(v),117(v),71(v),49(v) 10. BD ( 1) C 3 - H 12 1.98028 -0.49246 124(v),118(v),49(v) 11. BD ( 1) C 4 - C 5 1.99012 -0.63097 116(v),60(v),119(g),124(g) 125(g),127(g) 12. BD ( 1) C 4 -Br 9 1.98211 -0.54820 126(v),120(v),59(v),80(v) 13. BD ( 1) C 4 - H 10 1.98135 -0.52519 127(v),121(v),123(g),59(v) 80(v) 14. BD ( 1) C 5 - H 6 1.98929 -0.50323 119(v) 15. BD ( 1) C 5 - H 7 1.97700 -0.50387 123(v) 16. BD ( 1) C 5 - H 8 1.98975 -0.50260 124(v) 17. CR ( 1) C 1 1.99947 -10.04765 50(v) 18. CR ( 1) C 2 1.99935 -10.04833 41(v),60(v) 19. CR ( 1) C 3 1.99923 -10.05337 70(v),53(v),51(v) 20. CR ( 1) C 4 1.99908 -10.12207 123(g),81(v),62(v) 21. CR ( 1) C 5 1.99936 -10.05636 69(v) 22. CR ( 1)Br 9 2.00000 -476.70816 23. CR ( 2)Br 9 1.99997 -67.82428 24. CR ( 3)Br 9 1.99985 -8.43593 25. CR ( 4)Br 9 1.99999 -56.36106 26. CR ( 5)Br 9 1.99997 -6.50143 27. CR ( 6)Br 9 1.99999 -56.36213 28. CR ( 7)Br 9 1.99993 -6.50450 29. CR ( 8)Br 9 2.00000 -56.36026 30. CR ( 9)Br 9 1.99999 -6.49919 31. CR ( 10)Br 9 1.99986 -2.62404 32. CR ( 11)Br 9 1.99998 -2.61861 33. CR ( 12)Br 9 1.99996 -2.62185 34. CR ( 13)Br 9 1.99995 -2.62415 35. CR ( 14)Br 9 1.99995 -2.61890 36. LP ( 1)Br 9 1.99650 -0.91731 71(v) 37. LP ( 2)Br 9 1.98411 -0.27595 124(v),119(v),70(v),122(v) 38. LP ( 3)Br 9 1.97647 -0.27273 119(v),122(v),117(r),126(r) 120(r) 39. RY*( 1) C 1 0.00204 0.93092 40. RY*( 2) C 1 0.00141 0.99121 41. RY*( 3) C 1 0.00028 0.69817 42. RY*( 4) C 1 0.00014 1.45090 43. RY*( 5) C 1 0.00001 2.10578 44. RY*( 6) C 1 0.00000 1.77234 45. RY*( 7) C 1 0.00000 1.89611 46. RY*( 8) C 1 0.00000 1.93025 47. RY*( 9) C 1 0.00000 3.97159 48. RY*( 10) C 1 0.00000 1.92426 49. RY*( 1) C 2 0.00306 1.02652 50. RY*( 2) C 2 0.00261 0.85999 51. RY*( 3) C 2 0.00101 1.00446 52. RY*( 4) C 2 0.00024 1.86930 53. RY*( 5) C 2 0.00019 1.25973 54. RY*( 6) C 2 0.00011 2.01148 55. RY*( 7) C 2 0.00007 2.22628 56. RY*( 8) C 2 0.00000 2.01783 57. RY*( 9) C 2 0.00001 4.03287 58. RY*( 10) C 2 0.00000 1.97431 59. RY*( 1) C 3 0.00374 1.00003 60. RY*( 2) C 3 0.00275 0.81383 61. RY*( 3) C 3 0.00208 1.00844 62. RY*( 4) C 3 0.00039 1.30949 63. RY*( 5) C 3 0.00021 1.92991 64. RY*( 6) C 3 0.00021 1.96547 65. RY*( 7) C 3 0.00008 2.17924 66. RY*( 8) C 3 0.00004 2.18125 67. RY*( 9) C 3 0.00001 3.99044 68. RY*( 10) C 3 0.00000 1.97599 69. RY*( 1) C 4 0.00466 0.77949 70. RY*( 2) C 4 0.00387 0.72351 71. RY*( 3) C 4 0.00327 1.02348 72. RY*( 4) C 4 0.00080 1.73697 73. RY*( 5) C 4 0.00043 1.88470 74. RY*( 6) C 4 0.00042 1.92666 75. RY*( 7) C 4 0.00023 2.10253 76. RY*( 8) C 4 0.00009 1.77803 77. RY*( 9) C 4 0.00004 1.98959 78. RY*( 10) C 4 0.00000 3.97767 79. RY*( 1) C 5 0.00249 0.83148 80. RY*( 2) C 5 0.00205 0.76976 81. RY*( 3) C 5 0.00041 1.02956 82. RY*( 4) C 5 0.00025 1.26350 83. RY*( 5) C 5 0.00011 1.91253 84. RY*( 6) C 5 0.00001 2.17916 85. RY*( 7) C 5 0.00002 1.96420 86. RY*( 8) C 5 0.00000 1.94663 87. RY*( 9) C 5 0.00000 3.73901 88. RY*( 10) C 5 0.00001 1.94767 89. RY*( 1) H 6 0.00107 0.64148 90. RY*( 1) H 7 0.00117 0.65156 91. RY*( 1) H 8 0.00138 0.65193 92. RY*( 1)Br 9 0.00145 0.57829 93. RY*( 2)Br 9 0.00132 0.56699 94. RY*( 3)Br 9 0.00077 0.56115 95. RY*( 4)Br 9 0.00013 0.62349 96. RY*( 5)Br 9 0.00009 0.88281 97. RY*( 6)Br 9 0.00005 0.56997 98. RY*( 7)Br 9 0.00002 0.82610 99. RY*( 8)Br 9 0.00000 28.70288 100. RY*( 9)Br 9 0.00000 0.68921 101. RY*( 10)Br 9 0.00001 0.72362 102. RY*( 11)Br 9 0.00001 1.61147 103. RY*( 12)Br 9 0.00000 52.93339 104. RY*( 1) H 10 0.00224 0.61200 105. RY*( 1) H 11 0.00186 0.67128 106. RY*( 1) H 12 0.00215 0.66505 107. RY*( 1) H 13 0.00194 0.68517 108. RY*( 1) H 14 0.00159 0.66591 109. RY*( 1) H 15 0.00077 0.64605 110. RY*( 1) H 16 0.00106 0.65882 111. RY*( 1) H 17 0.00108 0.65741 112. BD*( 1) C 1 - C 2 0.00613 0.39561 113. BD*( 1) C 1 - H 15 0.00475 0.46006 114. BD*( 1) C 1 - H 16 0.00785 0.45345 115. BD*( 1) C 1 - H 17 0.00804 0.45134 116. BD*( 1) C 2 - C 3 0.01409 0.39268 117. BD*( 1) C 2 - H 13 0.01664 0.46506 118. BD*( 1) C 2 - H 14 0.01399 0.44958 119. BD*( 1) C 3 - C 4 0.02281 0.37747 120. BD*( 1) C 3 - H 11 0.01730 0.43051 121. BD*( 1) C 3 - H 12 0.01605 0.44468 122. BD*( 1) C 4 - C 5 0.01371 0.37523 123. BD*( 1) C 4 -Br 9 0.05063 0.04793 124. BD*( 1) C 4 - H 10 0.02022 0.46162 125. BD*( 1) C 5 - H 6 0.00537 0.45445 126. BD*( 1) C 5 - H 7 0.01091 0.43489 127. BD*( 1) C 5 - H 8 0.00814 0.44694 ------------------------------- Total Lewis 75.70333 ( 99.6096%) Valence non-Lewis 0.23662 ( 0.3113%) Rydberg non-Lewis 0.06004 ( 0.0790%) ------------------------------- Total unit 1 76.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-31G(d)\C5H11Br1\ANZOVINO\31-May-2024\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\ C5H11Br 2-bromopentane\\0,1\C\C,1,1.531728402\C,2,1.532800824,1,112.63 66031\C,3,1.52592726,2,115.3792458,1,-178.1574895,0\C,4,1.52163608,3,1 13.9074258,2,174.8634299,0\H,5,1.093236039,4,111.3923658,3,178.8297432 ,0\H,5,1.098291826,4,109.4293556,3,-61.38286528,0\H,5,1.094726284,4,11 0.995263,3,58.03222286,0\Br,4,2.011811469,3,109.8197275,2,-63.74930234 ,0\H,4,1.092559516,3,110.8093249,2,48.90125184,0\H,3,1.101956968,2,109 .0571025,1,-58.42798826,0\H,3,1.098135618,2,110.1231112,1,57.92900026, 0\H,2,1.095935,1,109.9657124,3,121.7322354,0\H,2,1.099404175,1,109.570 4057,3,-121.6855354,0\H,1,1.095581787,2,111.1480559,3,-179.9296474,0\H ,1,1.096876926,2,111.1728763,3,-60.05897528,0\H,1,1.097152657,2,111.46 39729,3,59.96150134,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-2768.881 0186\RMSD=4.752e-09\Dipole=0.3626579,-0.6929638,-0.3984147\Quadrupole= 0.450179,0.4970798,-0.9472588,-0.5471295,0.5492475,-0.8592103\PG=C01 [ X(C5H11Br1)]\\@ The archive entry for this job was punched. BREAD HAS TO MOLD IN ORDER TO GET PENICILLIN. -- JERRY BOATZ Job cpu time: 0 days 0 hours 0 minutes 25.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 25.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri May 31 16:11:49 2024.