Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124625/Gau-20597.inp" -scrdir="/scratch/webmo-13362/124625/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 20598. 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 26-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N M062X/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y ---------------------------------------------------------------------- 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,24=10,25=1,30=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ----------------- 8. 1-bromopropane ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 Br 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 H 2 B6 1 A5 3 D4 0 H 2 B7 1 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.52737 B2 1.51342 B3 1.96029 B4 1.08701 B5 1.08701 B6 1.09156 B7 1.09156 B8 1.09 B9 1.09178 B10 1.09178 A1 110.37728 A2 111.81535 A3 112.12145 A4 112.12145 A5 110.40336 A6 110.40336 A7 110.77234 A8 111.13261 A9 111.13261 D1 180. D2 -61.83461 D3 61.83461 D4 120.9332 D5 -120.9332 D6 180. D7 -60.08945 D8 60.08945 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 1.527365 3 6 0 1.418708 0.000000 2.054338 4 35 0 1.467904 0.000000 4.014009 5 1 0 1.967935 -0.887754 1.751295 6 1 0 1.967935 0.887754 1.751295 7 1 0 -0.525903 0.877565 1.907914 8 1 0 -0.525903 -0.877565 1.907914 9 1 0 -1.019143 0.000000 -0.386573 10 1 0 0.507801 0.882717 -0.393617 11 1 0 0.507801 -0.882717 -0.393617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527365 0.000000 3 C 2.496605 1.513418 0.000000 4 Br 4.273993 2.887584 1.960289 0.000000 5 H 2.779912 2.170488 1.087011 2.481534 0.000000 6 H 2.779912 2.170488 1.087011 2.481534 1.775508 7 H 2.164908 1.091564 2.138474 3.030021 3.059429 8 H 2.164908 1.091564 2.138474 3.030021 2.498772 9 H 1.089996 2.168367 3.449807 5.054753 3.779051 10 H 1.091781 2.174218 2.757068 4.596538 3.141211 11 H 1.091781 2.174218 2.757068 4.596538 2.594738 6 7 8 9 10 6 H 0.000000 7 H 2.498772 0.000000 8 H 3.059429 1.755130 0.000000 9 H 3.779051 2.505609 2.505609 0.000000 10 H 2.594738 2.523017 3.076391 1.763745 0.000000 11 H 3.141211 3.076391 2.523017 1.763745 1.765434 11 11 H 0.000000 Stoichiometry C3H7Br Framework group CS[SG(C3HBr),X(H6)] Deg. of freedom 16 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.185953 2.041504 0.000000 2 6 0 1.504830 0.674421 0.000000 3 6 0 0.000000 0.835417 0.000000 4 35 0 -0.917942 -0.896667 0.000000 5 1 0 -0.356450 1.351584 0.887754 6 1 0 -0.356450 1.351584 -0.887754 7 1 0 1.805840 0.099283 -0.877565 8 1 0 1.805840 0.099283 0.877565 9 1 0 3.270538 1.933027 0.000000 10 1 0 1.906973 2.620267 -0.882717 11 1 0 1.906973 2.620267 0.882717 --------------------------------------------------------------------- Rotational constants (GHZ): 25.4959361 1.6364866 1.5831752 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 6 1.00 0.000000000000 0.4397000000D+06 0.8129831575D-03 0.6603000000D+05 0.6284869797D-02 0.1514000000D+05 0.3191933873D-01 0.4317000000D+04 0.1287973317D+00 0.1414000000D+04 0.3945918253D+00 0.5239000000D+03 0.5412887862D+00 S 3 1.00 0.000000000000 0.5239000000D+03 0.1831076475D+00 0.2077000000D+03 0.6176257953D+00 0.8654000000D+02 0.2538106004D+00 S 1 1.00 0.000000000000 0.3052000000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.1298000000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.4412000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1862000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.3932000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1400000000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3500000000D-01 0.1000000000D+01 0.1000000000D+01 P 3 1.00 0.000000000000 0.2957000000D+04 0.2225989272D-01 0.7003000000D+03 0.1801991316D+00 0.2246000000D+03 0.8623958439D+00 P 3 1.00 0.000000000000 0.8259000000D+02 0.3439873898D+00 0.3319000000D+02 0.5070814109D+00 0.1420000000D+02 0.2589905057D+00 P 3 1.00 0.000000000000 0.1420000000D+02 0.7965393516D-01 0.7438000000D+01 0.3734184481D+00 0.3526000000D+01 0.6049298854D+00 P 1 1.00 0.000000000000 0.1595000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.8462000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.3186000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1096000000D+00 0.1000000000D+01 D 4 1.00 0.000000000000 0.1348000000D+03 0.1830939254D-01 0.3639000000D+02 0.1349955212D+00 0.1216000000D+02 0.4260858635D+00 0.4341000000D+01 0.6042799515D+00 D 1 1.00 0.000000000000 0.1535000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.9020000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2255000000D+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 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 **** 8 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 **** 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 **** There are 127 symmetry adapted cartesian basis functions of A' symmetry. There are 59 symmetry adapted cartesian basis functions of A" symmetry. There are 117 symmetry adapted basis functions of A' symmetry. There are 59 symmetry adapted basis functions of A" symmetry. 176 basis functions, 282 primitive gaussians, 186 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 236.3298176401 Hartrees. NAtoms= 11 NActive= 11 NUniq= 8 SFac= 1.89D+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= 176 RedAO= T EigKep= 1.01D-04 NBF= 117 59 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 117 59 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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. Initial guess 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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=182917235. 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. SCF Done: E(RM062X) = -2692.67538547 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0012 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -485.30771 -63.30098 -57.12781 -57.12529 -57.12527 Alpha occ. eigenvalues -- -10.59585 -10.54937 -10.53822 -8.99595 -6.82340 Alpha occ. eigenvalues -- -6.81371 -6.81364 -2.85449 -2.85114 -2.85108 Alpha occ. eigenvalues -- -2.84248 -2.84247 -0.92773 -0.85609 -0.75832 Alpha occ. eigenvalues -- -0.68667 -0.56295 -0.51197 -0.48519 -0.48208 Alpha occ. eigenvalues -- -0.42818 -0.41299 -0.40567 -0.33320 -0.33319 Alpha virt. eigenvalues -- 0.00460 0.02826 0.03079 0.03709 0.03900 Alpha virt. eigenvalues -- 0.06480 0.06953 0.07066 0.07547 0.07803 Alpha virt. eigenvalues -- 0.08890 0.09765 0.10299 0.12316 0.15014 Alpha virt. eigenvalues -- 0.16331 0.17888 0.19164 0.19998 0.21838 Alpha virt. eigenvalues -- 0.22747 0.23570 0.25846 0.27313 0.29303 Alpha virt. eigenvalues -- 0.31163 0.36471 0.38447 0.38603 0.39149 Alpha virt. eigenvalues -- 0.41669 0.41674 0.44435 0.44573 0.46144 Alpha virt. eigenvalues -- 0.48189 0.48493 0.54107 0.55924 0.57382 Alpha virt. eigenvalues -- 0.58992 0.61753 0.62891 0.63364 0.65971 Alpha virt. eigenvalues -- 0.66144 0.68364 0.74324 0.74425 0.76652 Alpha virt. eigenvalues -- 0.79067 0.81251 0.83320 0.90098 0.90374 Alpha virt. eigenvalues -- 0.91073 0.96997 1.01046 1.04538 1.07960 Alpha virt. eigenvalues -- 1.09548 1.20460 1.21323 1.23241 1.26191 Alpha virt. eigenvalues -- 1.30889 1.33953 1.35358 1.44368 1.50846 Alpha virt. eigenvalues -- 1.66629 1.72800 1.75240 1.76859 1.82266 Alpha virt. eigenvalues -- 1.83786 1.89329 1.90046 1.92386 1.96480 Alpha virt. eigenvalues -- 2.01278 2.01757 2.04164 2.07619 2.09312 Alpha virt. eigenvalues -- 2.16890 2.19791 2.22197 2.23396 2.26335 Alpha virt. eigenvalues -- 2.31535 2.35461 2.35663 2.36918 2.38063 Alpha virt. eigenvalues -- 2.41220 2.46832 2.49012 2.65351 2.67955 Alpha virt. eigenvalues -- 2.69083 2.73077 2.85003 2.87046 2.87265 Alpha virt. eigenvalues -- 3.01092 3.11378 3.21642 3.24370 3.27491 Alpha virt. eigenvalues -- 3.29748 3.37927 3.39295 3.39475 3.47041 Alpha virt. eigenvalues -- 3.48415 3.49174 3.52942 3.53826 3.58457 Alpha virt. eigenvalues -- 3.60946 3.65819 3.85458 4.18333 4.22600 Alpha virt. eigenvalues -- 4.24433 4.27424 4.42472 4.49223 6.35210 Alpha virt. eigenvalues -- 6.36897 6.42154 6.44925 6.49593 6.94903 Alpha virt. eigenvalues -- 7.66030 7.67634 7.81346 23.93752 23.98818 Alpha virt. eigenvalues -- 24.09487 48.42634 290.81516 290.83212 291.01866 Alpha virt. eigenvalues -- 1020.99835 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -485.30771 -63.30098 -57.12781 -57.12529 -57.12527 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00001 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 4 2PY 0.00000 -0.00001 0.00001 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00001 -0.00010 -0.00007 0.00001 0.00000 7 3PX 0.00000 0.00003 -0.00001 0.00002 0.00000 8 3PY 0.00001 0.00008 -0.00002 -0.00002 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 10 4S 0.00006 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0.88563 57 2PX 0.20897 58 2PY 0.16384 59 2PZ 0.23144 60 3S 0.74299 61 3PX 0.50735 62 3PY 0.42705 63 3PZ 0.53252 64 4S 0.54801 65 4PX 0.22898 66 4PY 0.31889 67 4PZ 0.34082 68 5S -0.02823 69 5PX -0.00763 70 5PY -0.01453 71 5PZ 0.00549 72 6D 0 0.00239 73 6D+1 0.00222 74 6D-1 0.00307 75 6D+2 0.00263 76 6D-2 0.00212 77 7D 0 0.01052 78 7D+1 0.02533 79 7D-1 0.01745 80 7D+2 0.02084 81 7D-2 0.03184 82 4 Br 1S 0.74697 83 2S 1.21210 84 3S 1.17655 85 4S 0.81236 86 5S 0.98100 87 6S 1.03257 88 7S 1.25432 89 8S 0.73760 90 9S 0.02643 91 9PX 0.01996 92 9PY 0.01508 93 9PZ 0.01780 94 10PX 0.15921 95 10PY 0.15891 96 10PZ 0.15931 97 11PX 1.83096 98 11PY 1.83109 99 11PZ 1.83092 100 12PX 1.60805 101 12PY 1.59684 102 12PZ 1.61216 103 13PX 0.35793 104 13PY 0.37034 105 13PZ 0.35350 106 14PX 0.30585 107 14PY 0.25414 108 14PZ 0.32466 109 15PX 0.99369 110 15PY 0.79829 111 15PZ 1.06488 112 16PX 0.51772 113 16PY 0.28806 114 16PZ 0.60283 115 17D 0 1.56171 116 17D+1 1.56182 117 17D-1 1.56153 118 17D+2 1.56130 119 17D-2 1.56133 120 18D 0 0.39431 121 18D+1 0.39362 122 18D-1 0.39452 123 18D+2 0.39536 124 18D-2 0.39544 125 19D 0 0.04093 126 19D+1 0.04062 127 19D-1 0.04059 128 19D+2 0.04069 129 19D-2 0.04172 130 20D 0 0.00689 131 20D+1 0.00553 132 20D-1 0.01193 133 20D+2 0.01225 134 20D-2 0.01145 135 5 H 1S 0.27964 136 2S 0.46454 137 3S 0.04887 138 4PX 0.00506 139 4PY 0.00569 140 4PZ 0.01114 141 6 H 1S 0.27964 142 2S 0.46454 143 3S 0.04887 144 4PX 0.00506 145 4PY 0.00569 146 4PZ 0.01114 147 7 H 1S 0.27971 148 2S 0.46987 149 3S 0.06616 150 4PX 0.00422 151 4PY 0.00697 152 4PZ 0.01002 153 8 H 1S 0.27971 154 2S 0.46987 155 3S 0.06616 156 4PX 0.00422 157 4PY 0.00697 158 4PZ 0.01002 159 9 H 1S 0.27782 160 2S 0.47321 161 3S 0.06596 162 4PX 0.01368 163 4PY 0.00375 164 4PZ 0.00437 165 10 H 1S 0.27833 166 2S 0.47159 167 3S 0.07577 168 4PX 0.00451 169 4PY 0.00676 170 4PZ 0.01000 171 11 H 1S 0.27833 172 2S 0.47159 173 3S 0.07577 174 4PX 0.00451 175 4PY 0.00676 176 4PZ 0.01000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.245526 0.131933 -0.009270 -0.000461 -0.009333 -0.009333 2 C 0.131933 5.272558 0.155239 -0.032673 -0.035834 -0.035834 3 C -0.009270 0.155239 5.223960 0.211318 0.426085 0.426085 4 Br -0.000461 -0.032673 0.211318 34.993651 -0.043541 -0.043541 5 H -0.009333 -0.035834 0.426085 -0.043541 0.518117 -0.041056 6 H -0.009333 -0.035834 0.426085 -0.043541 -0.041056 0.518117 7 H -0.049440 0.456698 -0.049938 0.000229 0.006467 -0.008538 8 H -0.049440 0.456698 -0.049938 0.000229 -0.008538 0.006467 9 H 0.417415 -0.061290 0.024100 -0.000815 -0.000178 -0.000178 10 H 0.411320 -0.017573 -0.021160 0.000609 -0.000427 0.003174 11 H 0.411320 -0.017573 -0.021160 0.000609 0.003174 -0.000427 7 8 9 10 11 1 C -0.049440 -0.049440 0.417415 0.411320 0.411320 2 C 0.456698 0.456698 -0.061290 -0.017573 -0.017573 3 C -0.049938 -0.049938 0.024100 -0.021160 -0.021160 4 Br 0.000229 0.000229 -0.000815 0.000609 0.000609 5 H 0.006467 -0.008538 -0.000178 -0.000427 0.003174 6 H -0.008538 0.006467 -0.000178 0.003174 -0.000427 7 H 0.523693 -0.037461 -0.003931 -0.007195 0.006362 8 H -0.037461 0.523693 -0.003931 0.006362 -0.007195 9 H -0.003931 -0.003931 0.515576 -0.023987 -0.023987 10 H -0.007195 0.006362 -0.023987 0.531373 -0.035537 11 H 0.006362 -0.007195 -0.023987 -0.035537 0.531373 Mulliken charges: 1 1 C -0.490236 2 C -0.272349 3 C -0.315321 4 Br -0.085614 5 H 0.185064 6 H 0.185064 7 H 0.163054 8 H 0.163054 9 H 0.161204 10 H 0.153040 11 H 0.153040 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022951 2 C 0.053759 3 C 0.054806 4 Br -0.085614 Electronic spatial extent (au): = 737.9307 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4127 Y= 1.9401 Z= 0.0000 Tot= 2.4000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1466 YY= -38.4016 ZZ= -39.0119 XY= 0.0826 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2932 YY= 0.4517 ZZ= -0.1585 XY= 0.0826 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.5129 YYY= -28.7586 ZZZ= 0.0000 XYY= -11.7682 XXY= -8.8345 XXZ= 0.0000 XZZ= -8.5331 YZZ= -6.5882 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -461.7789 YYYY= -396.9447 ZZZZ= -66.0851 XXXY= -163.1469 XXXZ= 0.0000 YYYX= -165.0481 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -143.1067 XXZZ= -90.7320 YYZZ= -74.3696 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -57.3274 N-N= 2.363298176401D+02 E-N=-6.901073618873D+03 KE= 2.689344511514D+03 Symmetry A' KE= 2.306117550614D+03 Symmetry A" KE= 3.832269608993D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -485.307710 594.555542 2 O -63.300975 116.284397 3 O -57.127806 116.600933 4 O -57.125285 116.610625 5 O -57.125266 116.610856 6 O -10.595852 16.010679 7 O -10.549370 16.008925 8 O -10.538217 16.008184 9 O -8.995953 28.007194 10 O -6.823405 26.080595 11 O -6.813713 26.117186 12 O -6.813639 26.117408 13 O -2.854492 21.649304 14 O -2.851144 21.665057 15 O -2.851077 21.666057 16 O -2.842476 21.677678 17 O -2.842472 21.678580 18 O -0.927733 1.764213 19 O -0.856091 2.362533 20 O -0.758322 2.066785 21 O -0.686670 1.345445 22 O -0.562950 0.909143 23 O -0.511966 1.161376 24 O -0.485191 1.441719 25 O -0.482080 1.064423 26 O -0.428179 1.213721 27 O -0.412989 1.089282 28 O -0.405667 1.929835 29 O -0.333197 2.496846 30 O -0.333192 2.477731 31 V 0.004599 0.586607 32 V 0.028262 0.647535 33 V 0.030795 0.253743 34 V 0.037087 0.216552 35 V 0.039005 0.377195 36 V 0.064804 0.233324 37 V 0.069533 0.229100 38 V 0.070661 0.422018 39 V 0.075473 0.629375 40 V 0.078027 0.226495 41 V 0.088899 0.693591 42 V 0.097651 0.263896 43 V 0.102993 0.231808 44 V 0.123158 0.282942 45 V 0.150142 0.369081 46 V 0.163308 0.502268 47 V 0.178882 0.643964 48 V 0.191636 0.692682 49 V 0.199980 0.764430 50 V 0.218382 0.812507 51 V 0.227472 0.845597 52 V 0.235705 0.815363 53 V 0.258463 1.124557 54 V 0.273135 1.154588 55 V 0.293030 1.017321 56 V 0.311630 0.859421 57 V 0.364714 1.380464 58 V 0.384473 1.283130 59 V 0.386027 1.274149 60 V 0.391495 1.380828 61 V 0.416693 0.970696 62 V 0.416745 1.451237 63 V 0.444352 1.626661 64 V 0.445731 1.731087 65 V 0.461435 1.377187 66 V 0.481889 1.501931 67 V 0.484926 1.229554 68 V 0.541066 1.376041 69 V 0.559239 2.149109 70 V 0.573818 1.718594 71 V 0.589919 1.373915 72 V 0.617530 1.655318 73 V 0.628906 1.539269 74 V 0.633644 1.914925 75 V 0.659714 1.741059 76 V 0.661445 1.728668 77 V 0.683639 1.694868 78 V 0.743241 1.851643 79 V 0.744255 1.993312 80 V 0.766515 1.868075 81 V 0.790671 1.951761 82 V 0.812508 1.794119 83 V 0.833204 1.615561 84 V 0.900977 1.808922 85 V 0.903743 1.442819 86 V 0.910727 2.549418 87 V 0.969972 2.063522 88 V 1.010460 1.574424 89 V 1.045380 2.130680 90 V 1.079601 1.607779 91 V 1.095475 2.076245 92 V 1.204599 2.036265 93 V 1.213231 1.796812 94 V 1.232407 1.940394 95 V 1.261905 2.241778 96 V 1.308894 2.272477 97 V 1.339528 2.332475 98 V 1.353581 2.290536 99 V 1.443678 2.740904 100 V 1.508459 2.109242 101 V 1.666291 2.479823 102 V 1.728004 2.411558 103 V 1.752395 2.610095 104 V 1.768586 2.700950 105 V 1.822659 3.277665 106 V 1.837860 3.913984 107 V 1.893289 6.198101 108 V 1.900464 5.355234 109 V 1.923858 4.064994 110 V 1.964799 4.672436 111 V 2.012779 6.172321 112 V 2.017567 5.374708 113 V 2.041642 4.762679 114 V 2.076185 4.788577 115 V 2.093122 5.226682 116 V 2.168896 3.788660 117 V 2.197915 3.863803 118 V 2.221971 4.129354 119 V 2.233955 5.125713 120 V 2.263347 3.855130 121 V 2.315354 4.818849 122 V 2.354608 4.190529 123 V 2.356632 3.793143 124 V 2.369180 3.605628 125 V 2.380627 3.565104 126 V 2.412196 4.133226 127 V 2.468324 3.253587 128 V 2.490122 3.927128 129 V 2.653511 4.056024 130 V 2.679549 4.114924 131 V 2.690825 4.008679 132 V 2.730768 4.122019 133 V 2.850027 5.030688 134 V 2.870457 4.311876 135 V 2.872648 5.080034 136 V 3.010924 5.551944 137 V 3.113784 6.611183 138 V 3.216422 5.984365 139 V 3.243704 6.264328 140 V 3.274915 5.841444 141 V 3.297477 5.887715 142 V 3.379271 5.539920 143 V 3.392948 5.188614 144 V 3.394747 5.140206 145 V 3.470409 5.672711 146 V 3.484147 5.568066 147 V 3.491741 5.503340 148 V 3.529417 5.228341 149 V 3.538263 5.319823 150 V 3.584566 5.843804 151 V 3.609460 6.162372 152 V 3.658186 5.929922 153 V 3.854583 5.685582 154 V 4.183325 6.222385 155 V 4.226003 6.237828 156 V 4.244334 6.292074 157 V 4.274237 6.483863 158 V 4.424717 7.023448 159 V 4.492231 7.268234 160 V 6.352103 20.679195 161 V 6.368969 20.689714 162 V 6.421537 20.721888 163 V 6.449251 20.729146 164 V 6.495926 21.754937 165 V 6.949028 29.973447 166 V 7.660300 31.452191 167 V 7.676338 31.464152 168 V 7.813462 31.675697 169 V 23.937516 60.344487 170 V 23.988177 60.396215 171 V 24.094869 60.451330 172 V 48.426341 179.074786 173 V 290.815158 757.656440 174 V 290.832120 757.670288 175 V 291.018661 757.826615 176 V 1020.998355 2598.863191 Total kinetic energy from orbitals= 2.689344511514D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/124625/Gau-20598.EIn" output file "/scratch/webmo-13362/124625/Gau-20598.EOu" message file "/scratch/webmo-13362/124625/Gau-20598.EMs" fchk file "/scratch/webmo-13362/124625/Gau-20598.EFC" mat. el file "/scratch/webmo-13362/124625/Gau-20598.EUF" Writing Wrt12E file "/scratch/webmo-13362/124625/Gau-20598.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 15576 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: 8. 1-bromopropane NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.53818 2 C 1 s Val( 2s) 1.08820 -0.19676 3 C 1 s Ryd( 3s) 0.00057 0.95818 4 C 1 s Ryd( 4s) 0.00007 15.10683 5 C 1 s Ryd( 5s) 0.00000 10.28269 6 C 1 px Val( 2p) 1.18723 -0.11210 7 C 1 px Ryd( 3p) 0.00283 0.64815 8 C 1 px Ryd( 4p) 0.00016 0.50412 9 C 1 px Ryd( 5p) 0.00001 3.37446 10 C 1 py Val( 2p) 1.09176 -0.09168 11 C 1 py Ryd( 3p) 0.00082 0.58740 12 C 1 py Ryd( 4p) 0.00011 0.79072 13 C 1 py Ryd( 5p) 0.00008 3.22219 14 C 1 pz Val( 2p) 1.20687 -0.11358 15 C 1 pz Ryd( 3p) 0.00077 0.61781 16 C 1 pz Ryd( 5p) 0.00001 0.32324 17 C 1 pz Ryd( 4p) 0.00002 3.30668 18 C 1 dxy Ryd( 3d) 0.00062 1.83830 19 C 1 dxy Ryd( 4d) 0.00002 2.99415 20 C 1 dxz Ryd( 3d) 0.00060 1.80911 21 C 1 dxz Ryd( 4d) 0.00004 2.83661 22 C 1 dyz Ryd( 3d) 0.00115 1.73270 23 C 1 dyz Ryd( 4d) 0.00008 3.24869 24 C 1 dx2y2 Ryd( 3d) 0.00100 1.78894 25 C 1 dx2y2 Ryd( 4d) 0.00007 3.22874 26 C 1 dz2 Ryd( 3d) 0.00127 1.82361 27 C 1 dz2 Ryd( 4d) 0.00001 3.08931 28 C 2 s Cor( 1s) 1.99999 -10.54933 29 C 2 s Val( 2s) 1.03180 -0.17496 30 C 2 s Ryd( 3s) 0.00229 2.13730 31 C 2 s Ryd( 4s) 0.00042 6.48451 32 C 2 s Ryd( 5s) 0.00001 11.97949 33 C 2 px Val( 2p) 1.04420 -0.09021 34 C 2 px Ryd( 3p) 0.00166 0.61037 35 C 2 px Ryd( 4p) 0.00029 1.23690 36 C 2 px Ryd( 5p) 0.00011 2.69276 37 C 2 py Val( 2p) 1.11576 -0.10105 38 C 2 py Ryd( 3p) 0.00206 0.62115 39 C 2 py Ryd( 4p) 0.00015 1.09459 40 C 2 py Ryd( 5p) 0.00006 2.67919 41 C 2 pz Val( 2p) 1.21376 -0.11060 42 C 2 pz Ryd( 3p) 0.00328 0.72648 43 C 2 pz Ryd( 4p) 0.00014 0.94658 44 C 2 pz Ryd( 5p) 0.00001 2.66986 45 C 2 dxy Ryd( 3d) 0.00044 1.65797 46 C 2 dxy Ryd( 4d) 0.00023 3.26142 47 C 2 dxz Ryd( 3d) 0.00022 1.62215 48 C 2 dxz Ryd( 4d) 0.00019 3.10738 49 C 2 dyz Ryd( 3d) 0.00150 1.59802 50 C 2 dyz Ryd( 4d) 0.00009 3.41021 51 C 2 dx2y2 Ryd( 3d) 0.00106 1.71004 52 C 2 dx2y2 Ryd( 4d) 0.00012 3.37829 53 C 2 dz2 Ryd( 3d) 0.00167 1.75314 54 C 2 dz2 Ryd( 4d) 0.00003 3.23651 55 C 3 s Cor( 1s) 1.99999 -10.59579 56 C 3 s Val( 2s) 1.11722 -0.27674 57 C 3 s Ryd( 3s) 0.00176 3.06900 58 C 3 s Ryd( 4s) 0.00081 1.48804 59 C 3 s Ryd( 5s) 0.00001 20.48517 60 C 3 px Val( 2p) 1.05827 -0.12093 61 C 3 px Ryd( 3p) 0.00239 0.58404 62 C 3 px Ryd( 4p) 0.00018 1.84820 63 C 3 px Ryd( 5p) 0.00004 3.52520 64 C 3 py Val( 2p) 0.99214 -0.15303 65 C 3 py Ryd( 3p) 0.00235 0.70171 66 C 3 py Ryd( 4p) 0.00017 0.47601 67 C 3 py Ryd( 5p) 0.00009 2.79317 68 C 3 pz Val( 2p) 1.22559 -0.13740 69 C 3 pz Ryd( 3p) 0.00172 0.66198 70 C 3 pz Ryd( 4p) 0.00005 0.52371 71 C 3 pz Ryd( 5p) 0.00004 3.19170 72 C 3 dxy Ryd( 3d) 0.00182 1.26458 73 C 3 dxy Ryd( 4d) 0.00013 3.45374 74 C 3 dxz Ryd( 3d) 0.00098 1.30180 75 C 3 dxz Ryd( 4d) 0.00015 3.38121 76 C 3 dyz Ryd( 3d) 0.00214 1.26575 77 C 3 dyz Ryd( 4d) 0.00008 3.52979 78 C 3 dx2y2 Ryd( 3d) 0.00228 1.31487 79 C 3 dx2y2 Ryd( 4d) 0.00006 3.47897 80 C 3 dz2 Ryd( 3d) 0.00269 1.33525 81 C 3 dz2 Ryd( 4d) 0.00008 3.49696 82 Br 4 s Cor( 1s) 2.00000 -481.45340 83 Br 4 s Cor( 2s) 2.00000 -65.51324 84 Br 4 s Cor( 3s) 2.00000 -10.63792 85 Br 4 s Val( 4s) 1.88051 -0.76233 86 Br 4 s Ryd( 5s) 0.00183 0.93308 87 Br 4 s Ryd( 6s) 0.00002 10.68364 88 Br 4 s Ryd( 7s) 0.00000 5.25098 89 Br 4 s Ryd( 8s) 0.00000 93.67552 90 Br 4 s Ryd( 9s) 0.00000 966.96493 91 Br 4 px Cor( 2p) 2.00000 -57.11369 92 Br 4 px Cor( 3p) 2.00000 -6.82787 93 Br 4 px Val( 4p) 1.81071 -0.31729 94 Br 4 px Ryd( 5p) 0.00160 0.49242 95 Br 4 px Ryd( 6p) 0.00006 0.50744 96 Br 4 px Ryd( 7p) 0.00001 2.84559 97 Br 4 px Ryd( 8p) 0.00000 9.53204 98 Br 4 px Ryd( 9p) 0.00000 287.72888 99 Br 4 py Cor( 2p) 2.00000 -57.11511 100 Br 4 py Cor( 3p) 2.00000 -6.83353 101 Br 4 py Val( 4p) 1.34421 -0.26230 102 Br 4 py Ryd( 5p) 0.00297 0.46091 103 Br 4 py Ryd( 6p) 0.00007 0.51882 104 Br 4 py Ryd( 7p) 0.00001 3.21565 105 Br 4 py Ryd( 8p) 0.00000 9.16628 106 Br 4 py Ryd( 9p) 0.00000 287.79703 107 Br 4 pz Cor( 2p) 2.00000 -57.11315 108 Br 4 pz Cor( 3p) 2.00000 -6.82573 109 Br 4 pz Val( 4p) 1.98073 -0.33712 110 Br 4 pz Ryd( 5p) 0.00118 0.45070 111 Br 4 pz Ryd( 6p) 0.00006 0.36506 112 Br 4 pz Ryd( 7p) 0.00000 2.67403 113 Br 4 pz Ryd( 8p) 0.00000 9.79501 114 Br 4 pz Ryd( 9p) 0.00000 287.74142 115 Br 4 dxy Cor( 3d) 1.99997 -2.85135 116 Br 4 dxy Ryd( 4d) 0.00237 1.01622 117 Br 4 dxy Ryd( 5d) 0.00003 2.10185 118 Br 4 dxy Ryd( 6d) 0.00001 6.17854 119 Br 4 dxz Cor( 3d) 1.99999 -2.84427 120 Br 4 dxz Ryd( 4d) 0.00027 0.64467 121 Br 4 dxz Ryd( 5d) 0.00007 1.84150 122 Br 4 dxz Ryd( 6d) 0.00000 6.25503 123 Br 4 dyz Cor( 3d) 1.99999 -2.84924 124 Br 4 dyz Ryd( 4d) 0.00096 0.77046 125 Br 4 dyz Ryd( 5d) 0.00002 1.97526 126 Br 4 dyz Ryd( 6d) 0.00000 6.23547 127 Br 4 dx2y2 Cor( 3d) 1.99997 -2.85122 128 Br 4 dx2y2 Ryd( 4d) 0.00154 0.91213 129 Br 4 dx2y2 Ryd( 5d) 0.00004 2.09138 130 Br 4 dx2y2 Ryd( 6d) 0.00000 6.22142 131 Br 4 dz2 Cor( 3d) 1.99998 -2.84541 132 Br 4 dz2 Ryd( 4d) 0.00106 0.80869 133 Br 4 dz2 Ryd( 5d) 0.00001 1.94197 134 Br 4 dz2 Ryd( 6d) 0.00000 6.23486 135 H 5 s Val( 1s) 0.78716 0.05231 136 H 5 s Ryd( 2s) 0.00154 0.49446 137 H 5 s Ryd( 3s) 0.00009 2.37652 138 H 5 px Ryd( 2p) 0.00015 1.96683 139 H 5 py Ryd( 2p) 0.00014 1.99957 140 H 5 pz Ryd( 2p) 0.00059 2.25953 141 H 6 s Val( 1s) 0.78716 0.05231 142 H 6 s Ryd( 2s) 0.00154 0.49446 143 H 6 s Ryd( 3s) 0.00009 2.37652 144 H 6 px Ryd( 2p) 0.00015 1.96683 145 H 6 py Ryd( 2p) 0.00014 1.99957 146 H 6 pz Ryd( 2p) 0.00059 2.25953 147 H 7 s Val( 1s) 0.78961 0.06078 148 H 7 s Ryd( 2s) 0.00154 0.50606 149 H 7 s Ryd( 3s) 0.00005 2.39302 150 H 7 px Ryd( 2p) 0.00010 2.03428 151 H 7 py Ryd( 2p) 0.00019 2.16004 152 H 7 pz Ryd( 2p) 0.00035 2.29668 153 H 8 s Val( 1s) 0.78961 0.06078 154 H 8 s Ryd( 2s) 0.00154 0.50606 155 H 8 s Ryd( 3s) 0.00005 2.39302 156 H 8 px Ryd( 2p) 0.00010 2.03428 157 H 8 py Ryd( 2p) 0.00019 2.16004 158 H 8 pz Ryd( 2p) 0.00035 2.29668 159 H 9 s Val( 1s) 0.78657 0.06248 160 H 9 s Ryd( 2s) 0.00053 0.40549 161 H 9 s Ryd( 3s) 0.00003 2.38232 162 H 9 px Ryd( 2p) 0.00041 2.49949 163 H 9 py Ryd( 2p) 0.00005 1.94376 164 H 9 pz Ryd( 2p) 0.00001 1.89528 165 H 10 s Val( 1s) 0.79857 0.05499 166 H 10 s Ryd( 2s) 0.00090 0.52032 167 H 10 s Ryd( 3s) 0.00005 2.29986 168 H 10 px Ryd( 2p) 0.00005 1.97838 169 H 10 py Ryd( 2p) 0.00015 2.11364 170 H 10 pz Ryd( 2p) 0.00028 2.30243 171 H 11 s Val( 1s) 0.79857 0.05499 172 H 11 s Ryd( 2s) 0.00090 0.52032 173 H 11 s Ryd( 3s) 0.00005 2.29986 174 H 11 px Ryd( 2p) 0.00005 1.97838 175 H 11 py Ryd( 2p) 0.00015 2.11364 176 H 11 pz Ryd( 2p) 0.00028 2.30243 Population inversion found on atom C 1 Population inversion found on atom C 3 Population inversion found on atom Br 4 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.58437 1.99999 4.57406 0.01031 6.58437 C 2 -0.42155 1.99999 4.40552 0.01604 6.42155 C 3 -0.41324 1.99999 4.39322 0.02003 6.41324 Br 4 -0.03023 27.99988 7.01616 0.01418 35.03023 H 5 0.21033 0.00000 0.78716 0.00252 0.78967 H 6 0.21033 0.00000 0.78716 0.00252 0.78967 H 7 0.20817 0.00000 0.78961 0.00222 0.79183 H 8 0.20817 0.00000 0.78961 0.00222 0.79183 H 9 0.21240 0.00000 0.78657 0.00103 0.78760 H 10 0.20000 0.00000 0.79857 0.00143 0.80000 H 11 0.20000 0.00000 0.79857 0.00143 0.80000 ==================================================================== * Total * 0.00000 33.99986 25.92621 0.07392 60.00000 Natural Population --------------------------------------------------------- Core 33.99986 ( 99.9996% of 34) Valence 25.92621 ( 99.7162% of 26) Natural Minimal Basis 59.92608 ( 99.8768% of 60) Natural Rydberg Basis 0.07392 ( 0.1232% of 60) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.09)2p( 3.49) C 2 [core]2s( 1.03)2p( 3.37)3p( 0.01) C 3 [core]2s( 1.12)2p( 3.28)3p( 0.01)3d( 0.01) Br 4 [core]4s( 1.88)4p( 5.14)4d( 0.01)5p( 0.01) H 5 1s( 0.79) H 6 1s( 0.79) H 7 1s( 0.79) H 8 1s( 0.79) H 9 1s( 0.79) H 10 1s( 0.80) H 11 1s( 0.80) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 59.82545 0.17455 17 10 0 3 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 33.99986 (100.000% of 34) Valence Lewis 25.82559 ( 99.329% of 26) ================== ============================= Total Lewis 59.82545 ( 99.709% of 60) ----------------------------------------------------- Valence non-Lewis 0.13851 ( 0.231% of 60) Rydberg non-Lewis 0.03604 ( 0.060% of 60) ================== ============================= Total non-Lewis 0.17455 ( 0.291% of 60) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 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 2. (1.99999) 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 3. (1.99999) CR ( 1) C 3 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 4. (2.00000) CR ( 1)Br 4 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 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 5. (2.00000) CR ( 2)Br 4 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 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 3)Br 4 s(100.00%) 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 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 7. (2.00000) CR ( 4)Br 4 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 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 5)Br 4 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 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 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 9. (2.00000) CR ( 6)Br 4 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 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 10. (2.00000) CR ( 7)Br 4 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 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 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 11. (2.00000) CR ( 8)Br 4 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 9)Br 4 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99997) CR (10)Br 4 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 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 14. (1.99999) CR (11)Br 4 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 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 15. (1.99999) CR (12)Br 4 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 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 16. (1.99997) CR (13)Br 4 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 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 17. (1.99998) CR (14)Br 4 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 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 0.0000 0.0000 18. (1.99815) LP ( 1)Br 4 s( 87.15%)p 0.15( 12.85%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.9335 -0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1128 -0.0072 -0.0006 0.0008 -0.0001 0.0000 0.0000 0.0000 -0.3399 -0.0111 0.0012 0.0016 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0029 0.0000 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0031 0.0002 0.0010 0.0000 0.0023 0.0001 0.0011 19. (1.98159) LP ( 2)Br 4 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 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 0.9998 -0.0157 -0.0019 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 0.0017 -0.0004 0.0000 0.0105 0.0004 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.97967) LP ( 3)Br 4 s( 0.27%)p99.99( 99.71%)d 0.08( 0.02%) 0.0000 0.0000 0.0000 0.0515 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 -0.8967 0.0129 0.0007 -0.0002 0.0001 0.0000 0.0000 0.0000 0.4390 -0.0079 0.0008 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0092 -0.0011 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0107 -0.0006 0.0008 0.0000 -0.0007 -0.0005 0.0000 21. (1.97997) BD ( 1) C 1- C 2 ( 49.05%) 0.7004* C 1 s( 29.66%)p 2.37( 70.25%)d 0.00( 0.09%) 0.0000 0.5443 -0.0163 0.0025 0.0001 -0.3724 -0.0072 0.0067 0.0002 -0.7506 0.0159 0.0071 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0213 0.0016 0.0000 0.0000 0.0000 0.0000 -0.0149 -0.0007 -0.0164 -0.0018 ( 50.95%) 0.7138* C 2 s( 28.07%)p 2.56( 71.83%)d 0.00( 0.10%) 0.0000 0.5294 -0.0204 0.0020 -0.0010 0.3914 0.0217 -0.0009 -0.0016 0.7514 -0.0024 0.0041 0.0011 0.0000 0.0000 0.0000 0.0000 0.0136 -0.0032 0.0000 0.0000 0.0000 0.0000 -0.0194 -0.0015 -0.0201 -0.0037 22. (1.98731) BD ( 1) C 1- H 9 ( 60.56%) 0.7782* C 1 s( 23.39%)p 3.27( 76.52%)d 0.00( 0.09%) 0.0000 0.4836 0.0013 -0.0002 -0.0006 0.8708 0.0069 0.0045 -0.0008 -0.0819 -0.0134 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0075 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0236 -0.0023 -0.0177 -0.0015 ( 39.44%) 0.6280* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0002 -0.0001 -0.0215 0.0015 0.0000 23. (1.99022) BD ( 1) C 1- H 10 ( 60.10%) 0.7752* C 1 s( 23.48%)p 3.26( 76.42%)d 0.00( 0.10%) 0.0000 0.4845 0.0066 -0.0011 0.0002 -0.2252 -0.0140 0.0007 0.0001 0.4625 -0.0102 0.0040 -0.0002 -0.7066 -0.0047 -0.0004 0.0012 -0.0054 0.0014 0.0152 0.0025 -0.0214 0.0018 -0.0044 0.0009 0.0158 0.0000 ( 39.90%) 0.6317* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0012 -0.0003 0.0047 -0.0120 0.0176 24. (1.99022) BD ( 1) C 1- H 11 ( 60.10%) 0.7752* C 1 s( 23.48%)p 3.26( 76.42%)d 0.00( 0.10%) 0.0000 0.4845 0.0066 -0.0011 0.0002 -0.2252 -0.0140 0.0007 0.0001 0.4625 -0.0102 0.0040 -0.0002 0.7066 0.0047 0.0004 -0.0012 -0.0054 0.0014 -0.0152 -0.0025 0.0214 -0.0018 -0.0044 0.0009 0.0158 0.0000 ( 39.90%) 0.6317* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0012 -0.0003 0.0047 -0.0120 -0.0176 25. (1.99151) BD ( 1) C 2- C 3 ( 49.19%) 0.7013* C 2 s( 27.86%)p 2.59( 72.03%)d 0.00( 0.11%) 0.0000 0.5274 -0.0199 -0.0067 0.0002 -0.8455 -0.0194 -0.0089 -0.0006 0.0690 -0.0108 0.0005 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.0108 -0.0038 0.0000 0.0000 0.0000 0.0000 0.0238 -0.0021 -0.0206 -0.0031 ( 50.81%) 0.7128* C 3 s( 33.11%)p 2.02( 66.77%)d 0.00( 0.13%) 0.0000 0.5750 -0.0168 -0.0105 0.0004 0.8064 -0.0131 0.0076 0.0037 -0.1309 0.0028 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0104 0.0010 0.0000 0.0000 0.0000 0.0000 0.0231 0.0047 -0.0242 -0.0007 26. (1.97991) BD ( 1) C 2- H 7 ( 60.59%) 0.7784* C 2 s( 22.10%)p 3.52( 77.80%)d 0.00( 0.10%) 0.0000 0.4698 0.0178 0.0018 0.0004 0.2542 0.0060 -0.0012 -0.0014 -0.4626 -0.0003 0.0027 0.0019 -0.7064 0.0191 0.0023 -0.0012 -0.0030 0.0031 -0.0094 0.0015 0.0237 -0.0008 -0.0022 0.0025 0.0180 0.0008 ( 39.41%) 0.6278* H 7 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0025 -0.0003 -0.0067 0.0139 0.0190 27. (1.97991) BD ( 1) C 2- H 8 ( 60.59%) 0.7784* C 2 s( 22.10%)p 3.52( 77.80%)d 0.00( 0.10%) 0.0000 0.4698 0.0178 0.0018 0.0004 0.2542 0.0060 -0.0012 -0.0014 -0.4626 -0.0003 0.0027 0.0019 0.7064 -0.0191 -0.0023 0.0012 -0.0030 0.0031 0.0094 -0.0015 -0.0237 0.0008 -0.0022 0.0025 0.0180 0.0008 ( 39.41%) 0.6278* H 8 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0025 -0.0003 -0.0067 0.0139 -0.0190 28. (1.98852) BD ( 1) C 3-Br 4 ( 46.81%) 0.6842* C 3 s( 16.56%)p 5.02( 83.07%)d 0.02( 0.38%) 0.0000 0.4061 -0.0190 0.0160 -0.0016 -0.4205 0.0076 -0.0047 0.0024 -0.8081 -0.0268 -0.0073 0.0042 0.0000 0.0000 0.0000 0.0000 0.0378 -0.0041 0.0000 0.0000 0.0000 0.0000 -0.0299 0.0044 -0.0368 0.0066 ( 53.19%) 0.7293*Br 4 s( 12.71%)p 6.84( 86.92%)d 0.03( 0.37%) 0.0000 0.0000 0.0000 0.3543 0.0396 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.4255 0.0241 0.0037 0.0011 -0.0001 0.0000 0.0000 0.0000 0.8278 0.0479 -0.0032 0.0007 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0431 -0.0002 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0295 0.0001 -0.0003 0.0000 -0.0311 -0.0011 -0.0005 29. (1.98931) BD ( 1) C 3- H 5 ( 60.98%) 0.7809* C 3 s( 25.21%)p 2.96( 74.68%)d 0.00( 0.11%) 0.0000 0.5019 0.0145 -0.0010 0.0003 -0.2915 0.0123 0.0044 -0.0003 0.4029 -0.0021 -0.0034 0.0039 0.7066 0.0038 -0.0027 -0.0009 -0.0018 -0.0037 -0.0151 -0.0042 0.0209 0.0054 0.0001 -0.0025 0.0182 0.0032 ( 39.02%) 0.6247* H 5 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0041 -0.0003 0.0109 -0.0123 -0.0258 30. (1.98931) BD ( 1) C 3- H 6 ( 60.98%) 0.7809* C 3 s( 25.21%)p 2.96( 74.68%)d 0.00( 0.11%) 0.0000 0.5019 0.0145 -0.0010 0.0003 -0.2915 0.0123 0.0044 -0.0003 0.4029 -0.0021 -0.0034 0.0039 -0.7066 -0.0038 0.0027 0.0009 -0.0018 -0.0037 0.0151 0.0042 -0.0209 -0.0054 0.0001 -0.0025 0.0182 0.0032 ( 39.02%) 0.6247* H 6 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0041 -0.0003 0.0109 -0.0123 0.0258 ---------------- non-Lewis ---------------------------------------------------- 31. (0.00978) BD*( 1) C 1- C 2 ( 50.95%) 0.7138* C 1 s( 29.66%)p 2.37( 70.25%)d 0.00( 0.09%) 0.0000 0.5443 -0.0163 0.0025 0.0001 -0.3724 -0.0072 0.0067 0.0002 -0.7506 0.0159 0.0071 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0213 0.0016 0.0000 0.0000 0.0000 0.0000 -0.0149 -0.0007 -0.0164 -0.0018 ( 49.05%) -0.7004* C 2 s( 28.07%)p 2.56( 71.83%)d 0.00( 0.10%) 0.0000 0.5294 -0.0204 0.0020 -0.0010 0.3914 0.0217 -0.0009 -0.0016 0.7514 -0.0024 0.0041 0.0011 0.0000 0.0000 0.0000 0.0000 0.0136 -0.0032 0.0000 0.0000 0.0000 0.0000 -0.0194 -0.0015 -0.0201 -0.0037 32. (0.00511) BD*( 1) C 1- H 9 ( 39.44%) 0.6280* C 1 s( 23.39%)p 3.27( 76.52%)d 0.00( 0.09%) 0.0000 -0.4836 -0.0013 0.0002 0.0006 -0.8708 -0.0069 -0.0045 0.0008 0.0819 0.0134 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0075 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0236 0.0023 0.0177 0.0015 ( 60.56%) -0.7782* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0002 0.0001 0.0215 -0.0015 0.0000 33. (0.00804) BD*( 1) C 1- H 10 ( 39.90%) 0.6317* C 1 s( 23.48%)p 3.26( 76.42%)d 0.00( 0.10%) 0.0000 -0.4845 -0.0066 0.0011 -0.0002 0.2252 0.0140 -0.0007 -0.0001 -0.4625 0.0102 -0.0040 0.0002 0.7066 0.0047 0.0004 -0.0012 0.0054 -0.0014 -0.0152 -0.0025 0.0214 -0.0018 0.0044 -0.0009 -0.0158 0.0000 ( 60.10%) -0.7752* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0012 0.0003 -0.0047 0.0120 -0.0176 34. (0.00804) BD*( 1) C 1- H 11 ( 39.90%) 0.6317* C 1 s( 23.48%)p 3.26( 76.42%)d 0.00( 0.10%) 0.0000 -0.4845 -0.0066 0.0011 -0.0002 0.2252 0.0140 -0.0007 -0.0001 -0.4625 0.0102 -0.0040 0.0002 -0.7066 -0.0047 -0.0004 0.0012 0.0054 -0.0014 0.0152 0.0025 -0.0214 0.0018 0.0044 -0.0009 -0.0158 0.0000 ( 60.10%) -0.7752* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0012 0.0003 -0.0047 0.0120 0.0176 35. (0.01631) BD*( 1) C 2- C 3 ( 50.81%) 0.7128* C 2 s( 27.86%)p 2.59( 72.03%)d 0.00( 0.11%) 0.0000 -0.5274 0.0199 0.0067 -0.0002 0.8455 0.0194 0.0089 0.0006 -0.0690 0.0108 -0.0005 0.0009 0.0000 0.0000 0.0000 0.0000 0.0108 0.0038 0.0000 0.0000 0.0000 0.0000 -0.0238 0.0021 0.0206 0.0031 ( 49.19%) -0.7013* C 3 s( 33.11%)p 2.02( 66.77%)d 0.00( 0.13%) 0.0000 -0.5750 0.0168 0.0105 -0.0004 -0.8064 0.0131 -0.0076 -0.0037 0.1309 -0.0028 -0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0104 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0231 -0.0047 0.0242 0.0007 36. (0.01611) BD*( 1) C 2- H 7 ( 39.41%) 0.6278* C 2 s( 22.10%)p 3.52( 77.80%)d 0.00( 0.10%) 0.0000 -0.4698 -0.0178 -0.0018 -0.0004 -0.2542 -0.0060 0.0012 0.0014 0.4626 0.0003 -0.0027 -0.0019 0.7064 -0.0191 -0.0023 0.0012 0.0030 -0.0031 0.0094 -0.0015 -0.0237 0.0008 0.0022 -0.0025 -0.0180 -0.0008 ( 60.59%) -0.7784* H 7 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0025 0.0003 0.0067 -0.0139 -0.0190 37. (0.01611) BD*( 1) C 2- H 8 ( 39.41%) 0.6278* C 2 s( 22.10%)p 3.52( 77.80%)d 0.00( 0.10%) 0.0000 -0.4698 -0.0178 -0.0018 -0.0004 -0.2542 -0.0060 0.0012 0.0014 0.4626 0.0003 -0.0027 -0.0019 -0.7064 0.0191 0.0023 -0.0012 0.0030 -0.0031 -0.0094 0.0015 0.0237 -0.0008 0.0022 -0.0025 -0.0180 -0.0008 ( 60.59%) -0.7784* H 8 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0025 0.0003 0.0067 -0.0139 0.0190 38. (0.02092) BD*( 1) C 3-Br 4 ( 53.19%) 0.7293* C 3 s( 16.56%)p 5.02( 83.07%)d 0.02( 0.38%) 0.0000 0.4061 -0.0190 0.0160 -0.0016 -0.4205 0.0076 -0.0047 0.0024 -0.8081 -0.0268 -0.0073 0.0042 0.0000 0.0000 0.0000 0.0000 0.0378 -0.0041 0.0000 0.0000 0.0000 0.0000 -0.0299 0.0044 -0.0368 0.0066 ( 46.81%) -0.6842*Br 4 s( 12.71%)p 6.84( 86.92%)d 0.03( 0.37%) 0.0000 0.0000 0.0000 0.3543 0.0396 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.4255 0.0241 0.0037 0.0011 -0.0001 0.0000 0.0000 0.0000 0.8278 0.0479 -0.0032 0.0007 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0431 -0.0002 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0295 0.0001 -0.0003 0.0000 -0.0311 -0.0011 -0.0005 39. (0.01905) BD*( 1) C 3- H 5 ( 39.02%) 0.6247* C 3 s( 25.21%)p 2.96( 74.68%)d 0.00( 0.11%) 0.0000 -0.5019 -0.0145 0.0010 -0.0003 0.2915 -0.0123 -0.0044 0.0003 -0.4029 0.0021 0.0034 -0.0039 -0.7066 -0.0038 0.0027 0.0009 0.0018 0.0037 0.0151 0.0042 -0.0209 -0.0054 -0.0001 0.0025 -0.0182 -0.0032 ( 60.98%) -0.7809* H 5 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0041 0.0003 -0.0109 0.0123 0.0258 40. (0.01905) BD*( 1) C 3- H 6 ( 39.02%) 0.6247* C 3 s( 25.21%)p 2.96( 74.68%)d 0.00( 0.11%) 0.0000 -0.5019 -0.0145 0.0010 -0.0003 0.2915 -0.0123 -0.0044 0.0003 -0.4029 0.0021 0.0034 -0.0039 0.7066 0.0038 -0.0027 -0.0009 0.0018 0.0037 -0.0151 -0.0042 0.0209 0.0054 -0.0001 0.0025 -0.0182 -0.0032 ( 60.98%) -0.7809* H 6 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0041 0.0003 -0.0109 0.0123 -0.0258 41. (0.00267) RY ( 1) C 1 s( 6.50%)p13.70( 89.04%)d 0.69( 4.47%) 0.0000 -0.0107 0.2508 0.0427 -0.0113 0.0174 -0.9333 -0.0222 -0.0025 -0.0142 0.1309 -0.0350 0.0004 0.0000 0.0000 0.0000 0.0000 -0.1019 0.0164 0.0000 0.0000 0.0000 0.0000 -0.0720 0.1378 0.0988 0.0097 42. (0.00091) RY ( 2) C 1 s( 0.00%)p 1.00( 82.88%)d 0.21( 17.12%) 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 -0.0170 0.9044 -0.0413 0.0936 0.0000 0.0000 -0.1143 -0.1284 0.2444 -0.2863 0.0000 0.0000 0.0000 0.0000 43. (0.00021) RY ( 3) C 1 s( 28.86%)p 1.97( 56.97%)d 0.49( 14.18%) 0.0000 0.0059 0.2175 0.4911 0.0049 -0.0072 0.1123 0.1039 0.1665 0.0050 0.3928 -0.2021 -0.5686 0.0000 0.0000 0.0000 0.0000 -0.0135 -0.1084 0.0000 0.0000 0.0000 0.0000 0.3551 -0.0091 0.0066 0.0598 44. (0.00012) RY ( 4) C 1 s( 6.21%)p11.71( 72.79%)d 3.38( 21.00%) 0.0000 -0.0040 0.1492 0.1767 0.0931 0.0053 -0.0019 0.7955 0.0578 0.0007 -0.1329 -0.1964 0.1881 0.0000 0.0000 0.0000 0.0000 0.0346 -0.1854 0.0000 0.0000 0.0000 0.0000 -0.3268 -0.2582 0.0076 0.0303 45. (0.00008) RY ( 5) C 1 s( 0.00%)p 1.00( 8.61%)d10.62( 91.39%) 46. (0.00007) RY ( 6) C 1 s( 13.91%)p 5.46( 76.00%)d 0.73( 10.09%) 47. (0.00003) RY ( 7) C 1 s( 57.96%)p 0.21( 12.31%)d 0.51( 29.72%) 48. (0.00001) RY ( 8) C 1 s( 0.00%)p 1.00( 1.82%)d53.87( 98.18%) 49. (0.00000) RY ( 9) C 1 s( 17.75%)p 2.02( 35.93%)d 2.61( 46.33%) 50. (0.00000) RY (10) C 1 s( 14.37%)p 2.62( 37.69%)d 3.34( 47.94%) 51. (0.00000) RY (11) C 1 s( 32.89%)p 1.42( 46.83%)d 0.62( 20.28%) 52. (0.00000) RY (12) C 1 s( 16.53%)p 2.14( 35.42%)d 2.91( 48.04%) 53. (0.00000) RY (13) C 1 s( 0.00%)p 1.00( 94.41%)d 0.06( 5.59%) 54. (0.00000) RY (14) C 1 s( 0.00%)p 1.00( 66.54%)d 0.50( 33.46%) 55. (0.00000) RY (15) C 1 s( 31.63%)p 0.86( 27.09%)d 1.31( 41.28%) 56. (0.00000) RY (16) C 1 s( 7.28%)p 1.12( 8.13%)d11.63( 84.60%) 57. (0.00000) RY (17) C 1 s( 0.00%)p 1.00( 19.86%)d 4.03( 80.14%) 58. (0.00000) RY (18) C 1 s( 0.00%)p 1.00( 26.02%)d 2.84( 73.98%) 59. (0.00000) RY (19) C 1 s( 36.43%)p 1.32( 47.92%)d 0.43( 15.65%) 60. (0.00000) RY (20) C 1 s( 25.48%)p 0.76( 19.31%)d 2.17( 55.22%) 61. (0.00000) RY (21) C 1 s( 0.31%)p 4.53( 1.42%)d99.99( 98.27%) 62. (0.00000) RY (22) C 1 s( 3.90%)p 8.56( 33.41%)d16.06( 62.69%) 63. (0.00300) RY ( 1) C 2 s( 20.09%)p 3.64( 73.21%)d 0.33( 6.70%) 0.0000 0.0072 0.4351 -0.1019 -0.0338 -0.0250 0.2866 0.1789 0.0725 0.0185 0.7781 0.0371 0.0706 0.0000 0.0000 0.0000 0.0000 -0.0129 0.2234 0.0000 0.0000 0.0000 0.0000 0.0146 0.0887 0.0934 0.0107 64. (0.00299) RY ( 2) C 2 s( 0.00%)p 1.00( 91.39%)d 0.09( 8.61%) 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 0.0343 0.9355 -0.1941 -0.0015 0.0000 0.0000 -0.0641 0.1289 0.2496 -0.0551 0.0000 0.0000 0.0000 0.0000 65. (0.00095) RY ( 3) C 2 s( 29.83%)p 1.70( 50.57%)d 0.66( 19.60%) 0.0000 0.0085 0.5433 0.0454 0.0314 0.0023 -0.5751 0.1117 0.1599 0.0360 -0.2248 -0.2889 0.0404 0.0000 0.0000 0.0000 0.0000 -0.1522 0.1496 0.0000 0.0000 0.0000 0.0000 -0.0367 0.2615 0.2788 0.0547 66. (0.00050) RY ( 4) C 2 s( 58.94%)p 0.53( 31.23%)d 0.17( 9.84%) 0.0000 0.0041 -0.2316 0.7318 -0.0147 -0.0057 -0.3045 0.1094 0.1495 -0.0067 0.2974 0.2503 -0.1846 0.0000 0.0000 0.0000 0.0000 0.0289 0.0075 0.0000 0.0000 0.0000 0.0000 -0.3056 0.0579 0.0228 -0.0146 67. (0.00031) RY ( 5) C 2 s( 24.61%)p 0.96( 23.51%)d 2.11( 51.88%) 0.0000 -0.0026 0.2447 0.4278 -0.0569 0.0064 0.3241 -0.1712 0.2522 0.0112 -0.0985 -0.1139 -0.1195 0.0000 0.0000 0.0000 0.0000 -0.5432 -0.1938 0.0000 0.0000 0.0000 0.0000 0.3681 -0.1987 -0.0716 -0.0775 68. (0.00026) RY ( 6) C 2 s( 3.82%)p21.30( 81.37%)d 3.88( 14.81%) 0.0000 0.0005 0.0023 0.1860 0.0600 -0.0225 0.4068 0.6256 -0.3399 0.0070 -0.3102 -0.0291 -0.2092 0.0000 0.0000 0.0000 0.0000 -0.0525 0.1837 0.0000 0.0000 0.0000 0.0000 -0.0834 0.0317 0.3006 0.1151 69. (0.00023) RY ( 7) C 2 s( 0.00%)p 1.00( 4.17%)d22.99( 95.83%) 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 -0.0033 -0.0814 -0.0985 -0.1592 0.0000 0.0000 0.1095 0.7749 -0.0142 0.5879 0.0000 0.0000 0.0000 0.0000 70. (0.00004) RY ( 8) C 2 s( 0.00%)p 1.00( 26.24%)d 2.81( 73.76%) 71. (0.00002) RY ( 9) C 2 s( 10.75%)p 0.97( 10.39%)d 7.34( 78.86%) 72. (0.00000) RY (10) C 2 s( 25.63%)p 1.12( 28.64%)d 1.78( 45.73%) 73. (0.00000) RY (11) C 2 s( 16.75%)p 2.86( 47.98%)d 2.10( 35.26%) 74. (0.00000) RY (12) C 2 s( 0.00%)p 1.00( 45.73%)d 1.19( 54.27%) 75. (0.00000) RY (13) C 2 s( 0.00%)p 1.00( 60.81%)d 0.64( 39.19%) 76. (0.00000) RY (14) C 2 s( 46.00%)p 0.67( 31.05%)d 0.50( 22.96%) 77. (0.00000) RY (15) C 2 s( 9.83%)p 2.41( 23.66%)d 6.77( 66.52%) 78. (0.00000) RY (16) C 2 s( 0.00%)p 1.00( 37.37%)d 1.68( 62.63%) 79. (0.00000) RY (17) C 2 s( 5.44%)p14.87( 80.96%)d 2.50( 13.60%) 80. (0.00000) RY (18) C 2 s( 0.00%)p 1.00( 34.43%)d 1.90( 65.57%) 81. (0.00000) RY (19) C 2 s( 7.97%)p 8.05( 64.09%)d 3.51( 27.95%) 82. (0.00000) RY (20) C 2 s( 9.11%)p 1.54( 14.07%)d 8.43( 76.82%) 83. (0.00000) RY (21) C 2 s( 20.89%)p 1.34( 27.93%)d 2.45( 51.18%) 84. (0.00000) RY (22) C 2 s( 10.22%)p 1.15( 11.76%)d 7.64( 78.03%) 85. (0.00368) RY ( 1) C 3 s( 10.70%)p 5.94( 63.53%)d 2.41( 25.77%) 0.0000 0.0046 0.2881 0.1547 0.0051 0.0202 0.6556 -0.0646 -0.0183 -0.0267 0.4398 -0.0013 0.0799 0.0000 0.0000 0.0000 0.0000 -0.3274 -0.0541 0.0000 0.0000 0.0000 0.0000 -0.3609 0.0204 0.1271 0.0287 86. (0.00262) RY ( 2) C 3 s( 0.00%)p 1.00( 54.15%)d 0.85( 45.85%) 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 0.0041 0.7314 -0.0806 0.0096 0.0000 0.0000 -0.3755 0.0346 -0.5607 0.0439 0.0000 0.0000 0.0000 0.0000 87. (0.00193) RY ( 3) C 3 s( 2.49%)p27.93( 69.61%)d11.20( 27.90%) 0.0000 0.0114 0.1412 0.0696 -0.0031 -0.0288 -0.3259 0.1321 0.0250 -0.0344 0.7428 0.1332 0.0180 0.0000 0.0000 0.0000 0.0000 0.0199 -0.1357 0.0000 0.0000 0.0000 0.0000 0.4837 -0.0326 0.1486 -0.0558 88. (0.00086) RY ( 4) C 3 s( 0.00%)p 1.00( 37.14%)d 1.69( 62.86%) 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 -0.0256 0.5664 0.0896 0.2045 0.0000 0.0000 -0.0015 -0.3566 0.7081 -0.0025 0.0000 0.0000 0.0000 0.0000 89. (0.00060) RY ( 5) C 3 s( 70.27%)p 0.30( 20.80%)d 0.13( 8.93%) 0.0000 0.0036 0.8366 0.0224 -0.0468 0.0116 -0.2511 -0.0307 -0.0390 -0.0330 -0.3439 -0.1090 0.1057 0.0000 0.0000 0.0000 0.0000 -0.1572 -0.0522 0.0000 0.0000 0.0000 0.0000 0.0568 -0.0550 0.2245 -0.0720 90. (0.00052) RY ( 6) C 3 s( 65.76%)p 0.27( 17.93%)d 0.25( 16.31%) 0.0000 0.0044 -0.1439 0.7950 0.0694 0.0020 -0.3482 0.1155 0.1389 0.0129 -0.0506 0.1454 0.0388 0.0000 0.0000 0.0000 0.0000 -0.2734 0.1484 0.0000 0.0000 0.0000 0.0000 -0.2571 0.0105 0.0109 0.0058 91. (0.00009) RY ( 7) C 3 s( 2.62%)p11.23( 29.39%)d25.99( 67.99%) 92. (0.00003) RY ( 8) C 3 s( 0.00%)p 1.00( 45.95%)d 1.18( 54.05%) 93. (0.00002) RY ( 9) C 3 s( 7.99%)p 6.84( 54.64%)d 4.68( 37.38%) 94. (0.00001) RY (10) C 3 s( 22.69%)p 1.60( 36.28%)d 1.81( 41.03%) 95. (0.00001) RY (11) C 3 s( 14.72%)p 4.00( 58.81%)d 1.80( 26.48%) 96. (0.00000) RY (12) C 3 s( 0.00%)p 1.00( 89.38%)d 0.12( 10.62%) 97. (0.00000) RY (13) C 3 s( 2.38%)p33.36( 79.31%)d 7.70( 18.31%) 98. (0.00000) RY (14) C 3 s( 1.13%)p49.64( 55.98%)d38.03( 42.89%) 99. (0.00000) RY (15) C 3 s( 66.53%)p 0.34( 22.42%)d 0.17( 11.05%) 100. (0.00000) RY (16) C 3 s( 24.48%)p 1.73( 42.31%)d 1.36( 33.20%) 101. (0.00000) RY (17) C 3 s( 0.00%)p 1.00( 14.43%)d 5.93( 85.57%) 102. (0.00000) RY (18) C 3 s( 0.00%)p 1.00( 5.41%)d17.50( 94.59%) 103. (0.00000) RY (19) C 3 s( 0.00%)p 1.00( 53.69%)d 0.86( 46.31%) 104. (0.00000) RY (20) C 3 s( 4.32%)p 2.01( 8.66%)d20.16( 87.02%) 105. (0.00000) RY (21) C 3 s( 3.38%)p 4.22( 14.27%)d24.35( 82.35%) 106. (0.00000) RY (22) C 3 s( 0.47%)p56.83( 26.72%)d99.99( 72.81%) 107. (0.00152) RY ( 1)Br 4 s( 0.00%)p 1.00( 47.97%)d 1.08( 52.03%) 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 0.0027 0.6712 -0.1701 -0.0097 -0.0144 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0596 -0.1727 0.0012 0.0000 0.6961 -0.0458 -0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108. (0.00129) RY ( 2)Br 4 s( 1.30%)p39.33( 51.30%)d36.34( 47.40%) 0.0000 0.0000 0.0000 -0.0033 0.1109 -0.0204 -0.0179 0.0003 0.0001 0.0000 0.0000 -0.0081 0.6532 -0.1428 0.0200 0.0118 0.0002 0.0000 0.0000 -0.0173 -0.1835 -0.1764 0.0078 0.0107 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4249 -0.0670 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5077 -0.1030 -0.0080 0.0000 -0.1334 -0.0523 -0.0031 109. (0.00040) RY ( 3)Br 4 s( 5.94%)p12.35( 73.34%)d 3.49( 20.72%) 0.0000 0.0000 0.0000 -0.0122 0.1488 0.1926 -0.0015 0.0005 0.0001 0.0000 0.0000 -0.0323 0.3009 -0.0117 -0.0055 0.0241 -0.0005 0.0000 0.0000 -0.0622 0.7782 0.1743 -0.0257 0.0240 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1418 -0.1609 0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2208 0.2200 0.0154 0.0000 -0.2289 0.1065 -0.0012 110. (0.00016) RY ( 4)Br 4 s( 0.00%)p 1.00( 7.05%)d13.19( 92.95%) 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 -0.0067 0.0274 -0.2459 0.0959 -0.0018 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.8658 0.3053 -0.0187 0.0000 -0.1019 -0.2756 -0.0108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111. (0.00007) RY ( 5)Br 4 s( 36.88%)p 0.52( 19.29%)d 1.19( 43.83%) 112. (0.00004) RY ( 6)Br 4 s( 4.00%)p 6.67( 26.71%)d17.32( 69.29%) 113. (0.00001) RY ( 7)Br 4 s( 0.00%)p 1.00( 54.23%)d 0.84( 45.77%) 114. (0.00001) RY ( 8)Br 4 s( 18.23%)p 2.87( 52.36%)d 1.61( 29.42%) 115. (0.00001) RY ( 9)Br 4 s( 29.35%)p 2.18( 64.06%)d 0.22( 6.59%) 116. (0.00000) RY (10)Br 4 s( 5.39%)p 3.86( 20.80%)d13.69( 73.80%) 117. (0.00000) RY (11)Br 4 s( 24.95%)p 2.00( 50.03%)d 1.00( 25.02%) 118. (0.00000) RY (12)Br 4 s( 8.68%)p 4.24( 36.78%)d 6.28( 54.54%) 119. (0.00000) RY (13)Br 4 s( 0.67%)p99.99( 98.29%)d 1.56( 1.04%) 120. (0.00000) RY (14)Br 4 s( 32.52%)p 0.94( 30.49%)d 1.14( 36.99%) 121. (0.00000) RY (15)Br 4 s( 24.84%)p 0.99( 24.53%)d 2.04( 50.63%) 122. (0.00000) RY (16)Br 4 s( 16.24%)p 2.19( 35.64%)d 2.96( 48.13%) 123. (0.00000) RY (17)Br 4 s( 1.50%)p37.78( 56.74%)d27.81( 41.76%) 124. (0.00000) RY (18)Br 4 s( 2.55%)p34.82( 88.86%)d 3.37( 8.59%) 125. (0.00000) RY (19)Br 4 s( 18.50%)p 2.67( 49.36%)d 1.74( 32.14%) 126. (0.00000) RY (20)Br 4 s( 0.00%)p 1.00( 48.38%)d 1.07( 51.62%) 127. (0.00000) RY (21)Br 4 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 128. (0.00000) RY (22)Br 4 s( 0.00%)p 1.00( 48.88%)d 1.05( 51.12%) 129. (0.00000) RY (23)Br 4 s( 0.00%)p 1.00( 95.70%)d 0.04( 4.30%) 130. (0.00000) RY (24)Br 4 s( 35.19%)p 1.24( 43.53%)d 0.60( 21.28%) 131. (0.00000) RY (25)Br 4 s( 6.44%)p 3.74( 24.08%)d10.79( 69.48%) 132. (0.00000) RY (26)Br 4 s( 84.62%)p 0.08( 6.72%)d 0.10( 8.66%) 133. (0.00000) RY (27)Br 4 s( 0.00%)p 1.00( 50.14%)d 0.99( 49.86%) 134. (0.00000) RY (28)Br 4 s( 0.00%)p 1.00( 3.52%)d27.41( 96.48%) 135. (0.00000) RY (29)Br 4 s( 99.71%)p 0.00( 0.06%)d 0.00( 0.23%) 136. (0.00000) RY (30)Br 4 s( 0.00%)p 1.00( 8.14%)d11.29( 91.86%) 137. (0.00000) RY (31)Br 4 s( 0.00%)p 1.00( 48.80%)d 1.05( 51.20%) 138. (0.00000) RY (32)Br 4 s( 5.62%)p 8.97( 50.37%)d 7.84( 44.01%) 139. (0.00000) RY (33)Br 4 s( 19.16%)p 2.52( 48.23%)d 1.70( 32.61%) 140. (0.00000) RY (34)Br 4 s( 13.85%)p 3.21( 44.40%)d 3.01( 41.75%) 141. (0.00000) RY (35)Br 4 s( 3.75%)p 1.22( 4.58%)d24.47( 91.68%) 142. (0.00158) RY ( 1) H 5 s( 98.69%)p 0.01( 1.31%) 0.0034 0.9934 0.0004 0.0481 0.0917 -0.0491 143. (0.00009) RY ( 2) H 5 s( 93.26%)p 0.07( 6.74%) 144. (0.00006) RY ( 3) H 5 s( 1.67%)p59.01( 98.33%) 145. (0.00004) RY ( 4) H 5 s( 5.65%)p16.70( 94.35%) 146. (0.00000) RY ( 5) H 5 s( 0.83%)p99.99( 99.17%) 147. (0.00158) RY ( 1) H 6 s( 98.69%)p 0.01( 1.31%) 0.0034 0.9934 0.0004 0.0481 0.0917 0.0491 148. (0.00009) RY ( 2) H 6 s( 93.26%)p 0.07( 6.74%) 149. (0.00006) RY ( 3) H 6 s( 1.67%)p59.01( 98.33%) 150. (0.00004) RY ( 4) H 6 s( 5.65%)p16.70( 94.35%) 151. (0.00000) RY ( 5) H 6 s( 0.83%)p99.99( 99.17%) 152. (0.00155) RY ( 1) H 7 s( 99.31%)p 0.01( 0.69%) 0.0041 0.9965 0.0004 0.0143 -0.0782 -0.0248 153. (0.00007) RY ( 2) H 7 s( 49.55%)p 1.02( 50.45%) 154. (0.00007) RY ( 3) H 7 s( 13.37%)p 6.48( 86.63%) 155. (0.00003) RY ( 4) H 7 s( 16.98%)p 4.89( 83.02%) 156. (0.00001) RY ( 5) H 7 s( 20.85%)p 3.80( 79.15%) 157. (0.00155) RY ( 1) H 8 s( 99.31%)p 0.01( 0.69%) 0.0041 0.9965 0.0004 0.0143 -0.0782 0.0248 158. (0.00007) RY ( 2) H 8 s( 49.55%)p 1.02( 50.45%) 159. (0.00007) RY ( 3) H 8 s( 13.37%)p 6.48( 86.63%) 160. (0.00003) RY ( 4) H 8 s( 16.98%)p 4.89( 83.02%) 161. (0.00001) RY ( 5) H 8 s( 20.85%)p 3.80( 79.15%) 162. (0.00057) RY ( 1) H 9 s( 93.71%)p 0.07( 6.29%) 0.0048 0.9680 0.0024 0.2215 0.1177 0.0000 163. (0.00006) RY ( 2) H 9 s( 35.97%)p 1.78( 64.03%) 164. (0.00001) RY ( 3) H 9 s( 8.86%)p10.29( 91.14%) 165. (0.00001) RY ( 4) H 9 s( 0.00%)p 1.00(100.00%) 166. (0.00001) RY ( 5) H 9 s( 61.51%)p 0.63( 38.49%) 167. (0.00091) RY ( 1) H 10 s( 98.84%)p 0.01( 1.16%) 0.0028 0.9942 0.0011 0.0015 0.1062 -0.0165 168. (0.00007) RY ( 2) H 10 s( 58.53%)p 0.71( 41.47%) 169. (0.00003) RY ( 3) H 10 s( 8.68%)p10.53( 91.32%) 170. (0.00002) RY ( 4) H 10 s( 8.78%)p10.39( 91.22%) 171. (0.00001) RY ( 5) H 10 s( 25.22%)p 2.97( 74.78%) 172. (0.00091) RY ( 1) H 11 s( 98.84%)p 0.01( 1.16%) 0.0028 0.9942 0.0011 0.0015 0.1062 0.0165 173. (0.00007) RY ( 2) H 11 s( 58.53%)p 0.71( 41.47%) 174. (0.00003) RY ( 3) H 11 s( 8.68%)p10.53( 91.32%) 175. (0.00002) RY ( 4) H 11 s( 8.78%)p10.39( 91.22%) 176. (0.00001) RY ( 5) H 11 s( 25.22%)p 2.97( 74.78%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 19. LP ( 2)Br 4 -- -- 179.0 55.0 -- -- -- -- 20. LP ( 3)Br 4 -- -- 90.0 152.8 -- -- -- -- 21. BD ( 1) C 1- C 2 90.0 243.5 90.0 244.7 1.1 90.0 62.4 1.2 25. BD ( 1) C 2- C 3 90.0 173.9 90.0 175.5 1.6 90.0 351.2 2.7 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 19. LP ( 2)Br 4 39. BD*( 1) C 3- H 5 2.91 0.79 0.043 19. LP ( 2)Br 4 40. BD*( 1) C 3- H 6 2.91 0.79 0.043 19. LP ( 2)Br 4 86. RY ( 2) C 3 0.93 1.15 0.029 20. LP ( 3)Br 4 31. BD*( 1) C 1- C 2 1.05 0.77 0.025 20. LP ( 3)Br 4 35. BD*( 1) C 2- C 3 3.08 0.78 0.044 20. LP ( 3)Br 4 39. BD*( 1) C 3- H 5 0.90 0.80 0.024 20. LP ( 3)Br 4 40. BD*( 1) C 3- H 6 0.90 0.80 0.024 20. LP ( 3)Br 4 85. RY ( 1) C 3 0.54 1.33 0.024 21. BD ( 1) C 1- C 2 35. BD*( 1) C 2- C 3 0.69 1.05 0.024 21. BD ( 1) C 1- C 2 38. BD*( 1) C 3-Br 4 4.93 0.72 0.053 21. BD ( 1) C 1- C 2 85. RY ( 1) C 3 0.66 1.60 0.029 21. BD ( 1) C 1- C 2 87. RY ( 3) C 3 0.66 1.49 0.028 22. BD ( 1) C 1- H 9 35. BD*( 1) C 2- C 3 2.92 0.98 0.048 23. BD ( 1) C 1- H 10 37. BD*( 1) C 2- H 8 2.95 1.01 0.049 24. BD ( 1) C 1- H 11 36. BD*( 1) C 2- H 7 2.95 1.01 0.049 25. BD ( 1) C 2- C 3 31. BD*( 1) C 1- C 2 0.69 1.07 0.024 25. BD ( 1) C 2- C 3 32. BD*( 1) C 1- H 9 1.55 1.11 0.037 25. BD ( 1) C 2- C 3 41. RY ( 1) C 1 1.82 1.41 0.045 26. BD ( 1) C 2- H 7 34. BD*( 1) C 1- H 11 3.12 1.00 0.050 26. BD ( 1) C 2- H 7 39. BD*( 1) C 3- H 5 3.41 1.00 0.052 26. BD ( 1) C 2- H 7 66. RY ( 4) C 2 0.61 5.48 0.051 26. BD ( 1) C 2- H 7 90. RY ( 6) C 3 0.53 2.82 0.034 27. BD ( 1) C 2- H 8 33. BD*( 1) C 1- H 10 3.12 1.00 0.050 27. BD ( 1) C 2- H 8 40. BD*( 1) C 3- H 6 3.41 1.00 0.052 27. BD ( 1) C 2- H 8 66. RY ( 4) C 2 0.61 5.48 0.051 27. BD ( 1) C 2- H 8 90. RY ( 6) C 3 0.53 2.82 0.034 28. BD ( 1) C 3-Br 4 31. BD*( 1) C 1- C 2 2.90 1.01 0.048 28. BD ( 1) C 3-Br 4 63. RY ( 1) C 2 1.64 2.20 0.054 28. BD ( 1) C 3-Br 4 89. RY ( 5) C 3 0.58 3.30 0.039 29. BD ( 1) C 3- H 5 36. BD*( 1) C 2- H 7 2.70 1.04 0.047 29. BD ( 1) C 3- H 5 63. RY ( 1) C 2 0.75 2.20 0.036 29. BD ( 1) C 3- H 5 64. RY ( 2) C 2 0.84 1.34 0.030 29. BD ( 1) C 3- H 5 66. RY ( 4) C 2 0.54 5.52 0.049 30. BD ( 1) C 3- H 6 37. BD*( 1) C 2- H 8 2.70 1.04 0.047 30. BD ( 1) C 3- H 6 63. RY ( 1) C 2 0.75 2.20 0.036 30. BD ( 1) C 3- H 6 64. RY ( 2) C 2 0.84 1.34 0.030 30. BD ( 1) C 3- H 6 66. RY ( 4) C 2 0.54 5.52 0.049 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C3H7Br) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.53818 2. CR ( 1) C 2 1.99999 -10.54933 3. CR ( 1) C 3 1.99999 -10.59579 4. CR ( 1)Br 4 2.00000 -481.45340 5. CR ( 2)Br 4 2.00000 -65.51324 6. CR ( 3)Br 4 2.00000 -10.63792 7. CR ( 4)Br 4 2.00000 -57.11369 8. CR ( 5)Br 4 2.00000 -6.82787 9. CR ( 6)Br 4 2.00000 -57.11511 10. CR ( 7)Br 4 2.00000 -6.83353 11. CR ( 8)Br 4 2.00000 -57.11315 12. CR ( 9)Br 4 2.00000 -6.82573 13. CR (10)Br 4 1.99997 -2.85135 14. CR (11)Br 4 1.99999 -2.84427 15. CR (12)Br 4 1.99999 -2.84924 16. CR (13)Br 4 1.99997 -2.85122 17. CR (14)Br 4 1.99998 -2.84541 18. LP ( 1)Br 4 1.99815 -0.74015 19. LP ( 2)Br 4 1.98159 -0.33727 39(v),40(v),86(v) 20. LP ( 3)Br 4 1.97967 -0.33802 35(v),31(r),39(v),40(v) 85(v) 21. BD ( 1) C 1- C 2 1.97997 -0.60719 38(v),35(g),87(v),85(v) 22. BD ( 1) C 1- H 9 1.98731 -0.54403 35(v) 23. BD ( 1) C 1- H 10 1.99022 -0.54574 37(v) 24. BD ( 1) C 1- H 11 1.99022 -0.54574 36(v) 25. BD ( 1) C 2- C 3 1.99151 -0.64105 41(v),32(v),31(g) 26. BD ( 1) C 2- H 7 1.97991 -0.53841 39(v),34(v),66(g),90(v) 27. BD ( 1) C 2- H 8 1.97991 -0.53841 40(v),33(v),66(g),90(v) 28. BD ( 1) C 3-Br 4 1.98852 -0.57643 31(v),63(v),89(g) 29. BD ( 1) C 3- H 5 1.98931 -0.57653 36(v),64(v),63(v),66(v) 30. BD ( 1) C 3- H 6 1.98931 -0.57653 37(v),64(v),63(v),66(v) ------ non-Lewis ---------------------------------- 31. BD*( 1) C 1- C 2 0.00978 0.43262 32. BD*( 1) C 1- H 9 0.00511 0.46694 33. BD*( 1) C 1- H 10 0.00804 0.46009 34. BD*( 1) C 1- H 11 0.00804 0.46009 35. BD*( 1) C 2- C 3 0.01631 0.43818 36. BD*( 1) C 2- H 7 0.01611 0.46183 37. BD*( 1) C 2- H 8 0.01611 0.46183 38. BD*( 1) C 3-Br 4 0.02092 0.11333 39. BD*( 1) C 3- H 5 0.01905 0.45714 40. BD*( 1) C 3- H 6 0.01905 0.45714 41. RY ( 1) C 1 0.00267 0.77389 42. RY ( 2) C 1 0.00091 0.96933 43. RY ( 3) C 1 0.00021 5.72461 44. RY ( 4) C 1 0.00012 1.82107 45. RY ( 5) C 1 0.00008 1.27875 46. RY ( 6) C 1 0.00007 1.25530 47. RY ( 7) C 1 0.00003 1.41552 48. RY ( 8) C 1 0.00001 1.47087 49. RY ( 9) C 1 0.00000 3.21554 50. RY (10) C 1 0.00000 3.45946 51. RY (11) C 1 0.00000 1.90279 52. RY (12) C 1 0.00000 2.53074 53. RY (13) C 1 0.00000 0.69720 54. RY (14) C 1 0.00000 3.43599 55. RY (15) C 1 0.00000 4.40209 56. RY (16) C 1 0.00000 4.19425 57. RY (17) C 1 0.00000 3.17355 58. RY (18) C 1 0.00000 2.84608 59. RY (19) C 1 0.00000 10.81183 60. RY (20) C 1 0.00000 3.09635 61. RY (21) C 1 0.00000 3.12119 62. RY (22) C 1 0.00000 2.50407 63. RY ( 1) C 2 0.00300 1.62002 64. RY ( 2) C 2 0.00299 0.76797 65. RY ( 3) C 2 0.00095 1.53795 66. RY ( 4) C 2 0.00050 4.94319 67. RY ( 5) C 2 0.00031 1.70104 68. RY ( 6) C 2 0.00026 1.78490 69. RY ( 7) C 2 0.00023 2.78492 70. RY ( 8) C 2 0.00004 1.33316 71. RY ( 9) C 2 0.00002 1.69946 72. RY (10) C 2 0.00000 4.58832 73. RY (11) C 2 0.00000 1.92488 74. RY (12) C 2 0.00000 2.37302 75. RY (13) C 2 0.00000 1.74968 76. RY (14) C 2 0.00000 6.50727 77. RY (15) C 2 0.00000 3.21178 78. RY (16) C 2 0.00000 2.34063 79. RY (17) C 2 0.00000 1.40191 80. RY (18) C 2 0.00000 2.73046 81. RY (19) C 2 0.00000 3.57743 82. RY (20) C 2 0.00000 2.87708 83. RY (21) C 2 0.00000 3.69154 84. RY (22) C 2 0.00000 3.45216 85. RY ( 1) C 3 0.00368 0.99381 86. RY ( 2) C 3 0.00262 0.80776 87. RY ( 3) C 3 0.00193 0.88188 88. RY ( 4) C 3 0.00086 1.24822 89. RY ( 5) C 3 0.00060 2.71952 90. RY ( 6) C 3 0.00052 2.27717 91. RY ( 7) C 3 0.00009 1.61107 92. RY ( 8) C 3 0.00003 2.23995 93. RY ( 9) C 3 0.00002 1.58658 94. RY (10) C 3 0.00001 2.86884 95. RY (11) C 3 0.00001 1.91791 96. RY (12) C 3 0.00000 1.46107 97. RY (13) C 3 0.00000 1.43689 98. RY (14) C 3 0.00000 2.17835 99. RY (15) C 3 0.00000 16.02475 100. RY (16) C 3 0.00000 3.98796 101. RY (17) C 3 0.00000 2.96328 102. RY (18) C 3 0.00000 1.64999 103. RY (19) C 3 0.00000 3.48120 104. RY (20) C 3 0.00000 3.69661 105. RY (21) C 3 0.00000 3.70833 106. RY (22) C 3 0.00000 3.41608 107. RY ( 1)Br 4 0.00152 0.64557 108. RY ( 2)Br 4 0.00129 0.69529 109. RY ( 3)Br 4 0.00040 1.17433 110. RY ( 4)Br 4 0.00016 0.54472 111. RY ( 5)Br 4 0.00007 1.29846 112. RY ( 6)Br 4 0.00004 1.58190 113. RY ( 7)Br 4 0.00001 0.66074 114. RY ( 8)Br 4 0.00001 2.48626 115. RY ( 9)Br 4 0.00001 1.06894 116. RY (10)Br 4 0.00000 1.75331 117. RY (11)Br 4 0.00000 6.35507 118. RY (12)Br 4 0.00000 3.10584 119. RY (13)Br 4 0.00000 284.43795 120. RY (14)Br 4 0.00000 8.12838 121. RY (15)Br 4 0.00000 3.63681 122. RY (16)Br 4 0.00000 16.10903 123. RY (17)Br 4 0.00000 6.46606 124. RY (18)Br 4 0.00000 252.51842 125. RY (19)Br 4 0.00000 4.35481 126. RY (20)Br 4 0.00000 1.40291 127. RY (21)Br 4 0.00000 5.48825 128. RY (22)Br 4 0.00000 5.52540 129. RY (23)Br 4 0.00000 273.16468 130. RY (24)Br 4 0.00000 6.09750 131. RY (25)Br 4 0.00000 6.64916 132. RY (26)Br 4 0.00000 69.59255 133. RY (27)Br 4 0.00000 3.02969 134. RY (28)Br 4 0.00000 8.72098 135. RY (29)Br 4 0.00000 985.69290 136. RY (30)Br 4 0.00000 2.00745 137. RY (31)Br 4 0.00000 17.55838 138. RY (32)Br 4 0.00000 6.05699 139. RY (33)Br 4 0.00000 6.22818 140. RY (34)Br 4 0.00000 23.17842 141. RY (35)Br 4 0.00000 8.60059 142. RY ( 1) H 5 0.00158 0.51383 143. RY ( 2) H 5 0.00009 2.48940 144. RY ( 3) H 5 0.00006 1.89814 145. RY ( 4) H 5 0.00004 2.29983 146. RY ( 5) H 5 0.00000 1.89340 147. RY ( 1) H 6 0.00158 0.51383 148. RY ( 2) H 6 0.00009 2.48940 149. RY ( 3) H 6 0.00006 1.89814 150. RY ( 4) H 6 0.00004 2.29983 151. RY ( 5) H 6 0.00000 1.89340 152. RY ( 1) H 7 0.00155 0.51262 153. RY ( 2) H 7 0.00007 2.52722 154. RY ( 3) H 7 0.00007 2.02621 155. RY ( 4) H 7 0.00003 2.21234 156. RY ( 5) H 7 0.00001 2.11049 157. RY ( 1) H 8 0.00155 0.51262 158. RY ( 2) H 8 0.00007 2.52722 159. RY ( 3) H 8 0.00007 2.02621 160. RY ( 4) H 8 0.00003 2.21234 161. RY ( 5) H 8 0.00001 2.11049 162. RY ( 1) H 9 0.00057 0.53762 163. RY ( 2) H 9 0.00006 2.18789 164. RY ( 3) H 9 0.00001 2.34520 165. RY ( 4) H 9 0.00001 1.89528 166. RY ( 5) H 9 0.00001 2.16014 167. RY ( 1) H 10 0.00091 0.53743 168. RY ( 2) H 10 0.00007 2.31524 169. RY ( 3) H 10 0.00003 2.20483 170. RY ( 4) H 10 0.00002 2.13619 171. RY ( 5) H 10 0.00001 2.02013 172. RY ( 1) H 11 0.00091 0.53743 173. RY ( 2) H 11 0.00007 2.31524 174. RY ( 3) H 11 0.00003 2.20483 175. RY ( 4) H 11 0.00002 2.13619 176. RY ( 5) H 11 0.00001 2.02013 ------------------------------- Total Lewis 59.82545 ( 99.7091%) Valence non-Lewis 0.13851 ( 0.2308%) Rydberg non-Lewis 0.03604 ( 0.0601%) ------------------------------- Total unit 1 60.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 4 3 END BOND S 1 2 S 1 9 S 1 10 S 1 11 S 2 3 S 2 7 S 2 8 S 3 4 S 3 5 S 3 6 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2389472 words of 99894735 available 8 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 10 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.17455, f(w)=0.82041 converged after 27 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.17455 0.00534 0.82041 0.86298 0.86298 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 ---- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 1 1 1 2. C 1 0 1 0 0 0 1 1 0 0 0 3. C 0 1 0 1 1 1 0 0 0 0 0 4. Br 0 0 1 3 0 0 0 0 0 0 0 5. H 0 0 1 0 0 0 0 0 0 0 0 6. H 0 0 1 0 0 0 0 0 0 0 0 7. H 0 1 0 0 0 0 0 0 0 0 0 8. H 0 1 0 0 0 0 0 0 0 0 0 9. H 1 0 0 0 0 0 0 0 0 0 0 10. H 1 0 0 0 0 0 0 0 0 0 0 11. H 1 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 92.37 2 1.03 ( C 1- C 2), C 2- C 3, ( C 3-Br 4), Br 4 3 0.55 ( C 2- C 3), C 3-Br 4, C 2, (Br 4) 4 0.54 C 2- C 3, ( C 2- H 7), ( C 3- H 5), H 5 5 0.54 C 2- C 3, ( C 2- H 8), ( C 3- H 6), H 6 6 0.46 C 2- C 3, ( C 2- H 7), ( C 3- H 5), H 7 7 0.46 C 2- C 3, ( C 2- H 8), ( C 3- H 6), H 8 8 0.45 C 1- C 2, ( C 1- H 9), ( C 2- C 3), C 3 9 0.44 C 3-Br 4, ( C 3- H 5), (Br 4), H 5 10 0.44 C 3-Br 4, ( C 3- H 6), (Br 4), H 6 11 0.43 C 1- C 2, ( C 1- H 11), ( C 2- H 7), H 11 12 0.43 C 1- C 2, ( C 1- H 10), ( C 2- H 8), H 10 13 0.41 C 1- C 2, ( C 1- H 10), ( C 2- H 8), H 8 14 0.41 C 1- C 2, ( C 1- H 11), ( C 2- H 7), H 7 15 0.39 ( C 1- C 2), C 2- C 3, ( C 3-Br 4), C 1 16 0.34 C 1- C 2, ( C 1- H 9), ( C 2- C 3), H 9 17 0.14 ( C 1- C 2), C 1-Br 4, C 2, (Br 4) 18 0.14 ( C 1- C 2), C 2-Br 4, C 1, (Br 4) --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0053 1.0078 0.0000 0.0014 0.0000 0.0000 0.0000 0.0000 0.9921 c --- 0.9645 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7826 i --- 0.0433 0.0000 0.0014 0.0000 0.0000 0.0000 0.0000 0.2095 2. C t 1.0078 0.0069 1.0208 0.0014 0.0000 0.0000 0.9815 0.9815 0.0000 c 0.9645 --- 0.9708 0.0000 0.0000 0.0000 0.7737 0.7737 0.0000 i 0.0433 --- 0.0500 0.0014 0.0000 0.0000 0.2078 0.2078 0.0000 3. C t 0.0000 1.0208 0.0045 1.0002 0.9855 0.9855 0.0000 0.0000 0.0000 c 0.0000 0.9708 --- 0.9231 0.7692 0.7692 0.0000 0.0000 0.0000 i 0.0000 0.0500 --- 0.0772 0.2164 0.2164 0.0000 0.0000 0.0000 4. Br t 0.0014 0.0014 1.0002 2.9930 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.9231 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0014 0.0014 0.0772 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.9855 0.0000 0.0099 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7692 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2164 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.9855 0.0000 0.0000 0.0099 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7692 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2164 0.0000 0.0000 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.9815 0.0000 0.0000 0.0000 0.0000 0.0088 0.0000 0.0000 c 0.0000 0.7737 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.2078 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.9815 0.0000 0.0000 0.0000 0.0000 0.0000 0.0088 0.0000 c 0.0000 0.7737 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.2078 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.9921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0034 c 0.7826 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.2095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.9915 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.9915 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 ---- ------ ------ 1. C t 0.9915 0.9915 c 0.7913 0.7913 i 0.2003 0.2003 2. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 3. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 4. Br t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 5. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 6. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 7. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 8. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 9. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 10. H t 0.0043 0.0000 c --- 0.0000 i --- 0.0000 11. H t 0.0000 0.0043 c 0.0000 --- i 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9844 3.3297 0.6547 2. C 3.9931 3.4827 0.5104 3. C 3.9921 3.4322 0.5599 4. Br 1.0031 0.9231 0.0800 5. H 0.9855 0.7692 0.2164 6. H 0.9855 0.7692 0.2164 7. H 0.9815 0.7737 0.2078 8. H 0.9815 0.7737 0.2078 9. H 0.9921 0.7826 0.2095 10. H 0.9915 0.7913 0.2003 11. H 0.9915 0.7913 0.2003 $NRTSTR STR ! Wgt = 92.37% LONE 4 3 END BOND S 1 2 S 1 9 S 1 10 S 1 11 S 2 3 S 2 7 S 2 8 S 3 4 S 3 5 S 3 6 END END $END Maximum scratch memory used by NBO was 2733745 words Maximum scratch memory used by G09NBO was 172897 words Read Unf file /scratch/webmo-13362/124625/Gau-20598.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title 8. 1-bromopropane NAtoms= 11 NBasis= 176 NBsUse= 176 ICharg= 0 Multip= 1 NE= 60 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 11 LenBuf= 4000 N= 11 0 0 0 0 Recovered energy= -2692.67538547 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-15\SP\RM062X\6-311+G(2d,p)\C3H7Br1\ZDANOVSKAIA\26-M ay-2017\0\\#N M062X/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom= Connectivity\\8. 1-bromopropane\\0,1\C\C,1,1.527365205\C,2,1.513417669 ,1,110.3772766\Br,3,1.960288881,2,111.8153473,1,180.,0\H,3,1.087010643 ,2,112.1214475,1,-61.83461265,0\H,3,1.087010643,2,112.1214475,1,61.834 61265,0\H,2,1.091563589,1,110.4033575,3,120.9331964,0\H,2,1.091563589, 1,110.4033575,3,-120.9331964,0\H,1,1.089996276,2,110.7723437,3,180.,0\ H,1,1.091781,2,111.1326077,3,-60.08945354,0\H,1,1.091781,2,111.1326077 ,3,60.08945354,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=-2692.6753855 \RMSD=4.877e-09\Dipole=-0.1570804,0.,-0.9310575\Quadrupole=-0.1568705, -0.1178421,0.2747126,0.,-0.1841075,0.\PG=CS [SG(C3H1Br1),X(H6)]\\@ I DO NOT KNOW WHAT I MAY APPEAR TO THE WORLD; BUT TO MYSELF I SEEM TO HAVE BEEN ONLY LIKE A BOY PLAYING ON THE SEASHORE, AND DIVERTING MYSELF IN NOW AND THEN FINDING A SMOOTHER PEBBLE OR A PRETTIER SHELL THAN ORDINARY, WHILST THE GREAT OCEAN OF TRUTH LAY ALL UNDISCOVERED BEFORE ME. -- NEWTON (1642-1726) Job cpu time: 0 days 0 hours 1 minutes 52.3 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 26 10:25:38 2017.