Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556432/Gau-25534.inp" -scrdir="/scratch/webmo-13362/556432/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 25535. 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 26-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=Ace tonitrile) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,163=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=1,70=2201,72=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=2/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; ----------------------------------------- C4H7Br E 1-bromo-2-butene in acetonitrile ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 Br 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 4 A6 5 D5 0 H 2 B8 1 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.49889 B2 1.33947 B3 1.48057 B4 1.08859 B5 2.03358 B6 1.08897 B7 1.08935 B8 1.09126 B9 1.0982 B10 1.09799 B11 1.09462 A1 125.10164 A2 123.24114 A3 113.57321 A4 111.18593 A5 113.85886 A6 116.56594 A7 116.21401 A8 110.7334 A9 110.93352 A10 111.79959 D1 177.98715 D2 -4.65742 D3 112.3759 D4 -132.79475 D5 174.23196 D6 179.60123 D7 121.44519 D8 -120.57605 D9 0.4933 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 1.498890 3 6 0 1.095867 0.000000 2.269125 4 6 0 1.048238 0.043494 3.748288 5 1 0 0.042136 0.156394 4.148334 6 35 0 1.710487 -1.701105 4.556538 7 1 0 1.724939 0.773750 4.189497 8 1 0 2.085367 -0.014194 1.813756 9 1 0 -0.979000 0.006814 1.980926 10 1 0 -0.535807 -0.876238 -0.388783 11 1 0 -0.521660 0.882921 -0.392293 12 1 0 1.016303 -0.008750 -0.406499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498890 0.000000 3 C 2.519891 1.339473 0.000000 4 C 3.892346 2.482033 1.480569 0.000000 5 H 4.151495 2.654391 2.160148 1.088589 0.000000 6 Br 5.155731 3.894706 2.916123 2.033584 2.529887 7 H 4.596302 3.288385 2.163851 1.088974 1.792945 8 H 2.763814 2.109052 1.089345 2.195764 3.107113 9 H 2.209651 1.091260 2.094798 2.689723 2.400573 10 H 1.098196 2.148997 3.239541 4.524429 4.688900 11 H 1.097985 2.151337 3.237142 4.507064 4.632818 12 H 1.094619 2.159503 2.676821 4.155238 4.660770 6 7 8 9 10 6 Br 0.000000 7 H 2.501966 0.000000 8 H 3.241767 2.528816 0.000000 9 H 4.096841 3.574530 3.068996 0.000000 10 H 5.493855 5.366012 3.530560 2.567435 0.000000 11 H 6.012536 5.104109 3.531013 2.570777 1.759219 12 H 5.289394 4.715681 2.464236 3.111475 1.778171 11 12 11 H 0.000000 12 H 1.777810 0.000000 Stoichiometry C4H7Br Framework group C1[X(C4H7Br)] Deg. of freedom 30 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 3.535868 -0.502641 0.030954 2 6 0 2.248269 0.152824 -0.367950 3 6 0 1.204174 0.358247 0.445594 4 6 0 -0.033568 1.049562 0.018789 5 1 0 0.016172 1.445766 -0.993917 6 35 0 -1.612396 -0.231334 -0.026741 7 1 0 -0.375236 1.812230 0.716976 8 1 0 1.244720 0.027817 1.482823 9 1 0 2.178386 0.487079 -1.404404 10 1 0 3.728657 -1.389388 -0.587548 11 1 0 4.385589 0.175294 -0.123803 12 1 0 3.527118 -0.810062 1.081481 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1410212 1.0294614 0.9910351 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 6 0 S 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 **** 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 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 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 223 primitive gaussians, 104 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 286.4124455275 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 12. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 3.535868 -0.502641 0.030954 2 C 2 1.9255 1.100 2.248269 0.152824 -0.367950 3 C 3 1.9255 1.100 1.204174 0.358247 0.445594 4 C 4 1.9255 1.100 -0.033568 1.049562 0.018789 5 H 5 1.4430 1.100 0.016172 1.445766 -0.993917 6 Br 6 2.0945 1.100 -1.612396 -0.231334 -0.026741 7 H 7 1.4430 1.100 -0.375236 1.812230 0.716976 8 H 8 1.4430 1.100 1.244720 0.027817 1.482823 9 H 9 1.4430 1.100 2.178386 0.487079 -1.404404 10 H 10 1.4430 1.100 3.728657 -1.389388 -0.587548 11 H 11 1.4430 1.100 4.385589 0.175294 -0.123803 12 H 12 1.4430 1.100 3.527118 -0.810062 1.081481 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 104 RedAO= T EigKep= 7.54D-04 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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=26078896. 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. Inv3: Mode=1 IEnd= 4348848. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1195. Iteration 1 A*A^-1 deviation from orthogonality is 1.46D-15 for 727 409. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1195. Iteration 1 A^-1*A deviation from orthogonality is 7.42D-13 for 632 602. EnCoef did 100 forward-backward iterations Error on total polarization charges = 0.00897 SCF Done: E(RB3LYP) = -2728.33576369 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0064 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.89380 -61.85649 -56.37707 -56.37364 -56.37356 Alpha occ. eigenvalues -- -10.24436 -10.20127 -10.19500 -10.18471 -8.56810 Alpha occ. eigenvalues -- -6.52131 -6.50970 -6.50949 -2.63705 -2.63387 Alpha occ. eigenvalues -- -2.63371 -2.62446 -2.62445 -0.82210 -0.77222 Alpha occ. eigenvalues -- -0.71002 -0.63693 -0.56003 -0.46639 -0.46157 Alpha occ. eigenvalues -- -0.41608 -0.40350 -0.38616 -0.36962 -0.35690 Alpha occ. eigenvalues -- -0.27952 -0.27434 -0.25267 Alpha virt. eigenvalues -- -0.02994 0.04386 0.11273 0.11873 0.12557 Alpha virt. eigenvalues -- 0.16772 0.17336 0.17520 0.18174 0.23444 Alpha virt. eigenvalues -- 0.27129 0.30550 0.40084 0.43154 0.44645 Alpha virt. eigenvalues -- 0.46620 0.47173 0.47257 0.49534 0.50496 Alpha virt. eigenvalues -- 0.52903 0.54212 0.55443 0.56452 0.60542 Alpha virt. eigenvalues -- 0.64684 0.65541 0.72495 0.73588 0.76884 Alpha virt. eigenvalues -- 0.77298 0.83224 0.86844 0.87667 0.89007 Alpha virt. eigenvalues -- 0.89693 0.92403 0.95503 0.97385 1.07883 Alpha virt. eigenvalues -- 1.17405 1.26486 1.27838 1.36949 1.43015 Alpha virt. eigenvalues -- 1.47147 1.56814 1.64020 1.73997 1.79194 Alpha virt. eigenvalues -- 1.85728 1.90524 1.93997 2.02312 2.06308 Alpha virt. eigenvalues -- 2.18540 2.21500 2.28064 2.30021 2.34734 Alpha virt. eigenvalues -- 2.42358 2.45889 2.65293 2.82245 2.92701 Alpha virt. eigenvalues -- 4.10487 4.17953 4.29995 4.43455 8.61645 Alpha virt. eigenvalues -- 72.75195 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.89380 -61.85649 -56.37707 -56.37364 -56.37356 1 1 C 1S -0.00000 -0.00003 0.00002 -0.00001 0.00001 2 2S -0.00002 -0.00017 0.00004 -0.00004 0.00002 3 2PX -0.00000 -0.00003 -0.00008 -0.00002 -0.00002 4 2PY -0.00001 -0.00008 0.00009 -0.00003 -0.00002 5 2PZ -0.00000 -0.00003 0.00002 -0.00001 -0.00002 6 3S 0.00002 0.00012 0.00090 0.00026 -0.00034 7 3PX 0.00000 0.00001 -0.00015 -0.00005 0.00009 8 3PY 0.00004 0.00036 -0.00005 0.00010 0.00009 9 3PZ 0.00003 0.00026 -0.00017 -0.00009 0.00033 10 4XX 0.00001 0.00006 0.00000 0.00001 0.00004 11 4YY -0.00001 -0.00006 0.00009 -0.00003 0.00002 12 4ZZ -0.00001 -0.00004 0.00002 -0.00001 0.00000 13 4XY -0.00001 -0.00006 0.00002 0.00000 -0.00001 14 4XZ -0.00000 -0.00002 0.00002 0.00001 -0.00003 15 4YZ -0.00000 -0.00003 0.00001 0.00001 -0.00000 16 2 C 1S -0.00001 -0.00006 0.00001 0.00000 0.00002 17 2S 0.00001 0.00007 -0.00003 0.00001 0.00015 18 2PX 0.00004 0.00032 0.00004 -0.00001 0.00006 19 2PY 0.00001 0.00006 -0.00005 -0.00001 0.00007 20 2PZ -0.00000 -0.00001 0.00004 0.00003 0.00001 21 3S -0.00004 -0.00035 -0.00003 0.00061 -0.00191 22 3PX 0.00008 0.00078 -0.00145 -0.00031 0.00115 23 3PY -0.00005 -0.00042 0.00065 0.00042 -0.00047 24 3PZ 0.00007 0.00067 -0.00150 0.00054 -0.00070 25 4XX -0.00005 -0.00044 0.00010 -0.00001 -0.00005 26 4YY -0.00003 -0.00026 0.00006 -0.00001 0.00004 27 4ZZ -0.00001 -0.00009 -0.00010 0.00006 -0.00000 28 4XY 0.00000 0.00000 0.00003 -0.00004 0.00001 29 4XZ -0.00001 -0.00008 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87 88 89 90 86 11YZ 1.98264 87 12XX -0.00000 0.06111 88 12YY -0.00000 0.01868 0.05841 89 12ZZ -0.00000 0.01800 0.01804 0.05510 90 12XY 0.00000 -0.00000 -0.00000 -0.00000 0.00468 91 12XZ -0.00000 0.00000 0.00000 -0.00000 0.00000 92 12YZ 0.00827 0.00000 0.00000 -0.00000 0.00000 93 7 H 1S -0.00000 -0.00013 0.00011 -0.00003 0.00007 94 2S -0.00001 -0.00093 0.00016 -0.00018 -0.00028 95 8 H 1S 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 96 2S 0.00000 -0.00019 0.00000 0.00001 -0.00000 97 9 H 1S 0.00000 -0.00000 0.00000 -0.00000 0.00000 98 2S -0.00000 -0.00002 -0.00000 -0.00000 0.00000 99 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 101 11 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 102 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 103 12 H 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 104 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 91 92 93 94 95 91 12XZ 0.00164 92 12YZ -0.00000 0.00161 93 7 H 1S 0.00006 0.00013 0.21379 94 2S 0.00014 0.00032 0.09662 0.11882 95 8 H 1S -0.00000 -0.00000 -0.00001 -0.00044 0.21459 96 2S -0.00003 -0.00001 -0.00042 -0.00163 0.10606 97 9 H 1S -0.00000 -0.00000 0.00000 0.00002 0.00000 98 2S -0.00000 0.00000 0.00000 0.00014 0.00045 99 10 H 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 100 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00002 101 11 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 102 2S -0.00000 -0.00000 0.00000 0.00001 0.00001 103 12 H 1S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 104 2S 0.00000 0.00000 -0.00000 0.00000 0.00061 96 97 98 99 100 96 2S 0.14142 97 9 H 1S 0.00045 0.21547 98 2S 0.00505 0.10773 0.14422 99 10 H 1S 0.00000 -0.00000 -0.00020 0.21029 100 2S 0.00013 -0.00025 -0.00041 0.10395 0.13331 101 11 H 1S 0.00000 -0.00000 -0.00019 -0.00039 -0.00651 102 2S 0.00010 -0.00024 -0.00036 -0.00650 -0.01939 103 12 H 1S 0.00051 0.00000 0.00029 -0.00041 -0.00587 104 2S 0.00497 0.00036 0.00367 -0.00573 -0.01495 101 102 103 104 101 11 H 1S 0.21038 102 2S 0.10398 0.13316 103 12 H 1S -0.00041 -0.00590 0.21115 104 2S -0.00575 -0.01509 0.10205 0.12798 Gross orbital populations: 1 1 1 C 1S 1.99183 2 2S 0.67733 3 2PX 0.70368 4 2PY 0.71254 5 2PZ 0.72359 6 3S 0.64356 7 3PX 0.31264 8 3PY 0.34616 9 3PZ 0.35677 10 4XX 0.00054 11 4YY 0.00148 12 4ZZ 0.00655 13 4XY 0.00964 14 4XZ 0.00303 15 4YZ 0.00733 16 2 C 1S 1.99188 17 2S 0.71433 18 2PX 0.72655 19 2PY 0.57441 20 2PZ 0.73518 21 3S 0.52420 22 3PX 0.21568 23 3PY 0.36360 24 3PZ 0.23062 25 4XX -0.00108 26 4YY -0.01913 27 4ZZ 0.00878 28 4XY 0.00693 29 4XZ 0.00805 30 4YZ 0.00501 31 3 C 1S 1.99185 32 2S 0.70749 33 2PX 0.71272 34 2PY 0.61991 35 2PZ 0.73629 36 3S 0.50188 37 3PX 0.20324 38 3PY 0.37841 39 3PZ 0.23039 40 4XX -0.00210 41 4YY -0.01914 42 4ZZ 0.00963 43 4XY 0.00665 44 4XZ 0.00802 45 4YZ 0.00507 46 4 C 1S 1.99217 47 2S 0.70088 48 2PX 0.61498 49 2PY 0.64119 50 2PZ 0.76880 51 3S 0.66812 52 3PX 0.27236 53 3PY 0.30632 54 3PZ 0.34352 55 4XX -0.00346 56 4YY -0.00304 57 4ZZ 0.00889 58 4XY 0.00969 59 4XZ 0.00518 60 4YZ 0.00995 61 5 H 1S 0.52616 62 2S 0.26599 63 6 Br 1S 2.00258 64 2S 2.18282 65 3S 0.74324 66 4S 1.67284 67 5S 1.17400 68 6S 0.86296 69 7PX 1.99691 70 7PY 1.99712 71 7PZ 1.99743 72 8PX 1.99238 73 8PY 1.99300 74 8PZ 1.99412 75 9PX 0.86263 76 9PY 0.91909 77 9PZ 1.02821 78 10PX 0.68516 79 10PY 0.77732 80 10PZ 0.96629 81 11XX 1.05455 82 11YY 1.05462 83 11ZZ 1.05466 84 11XY 1.99050 85 11XZ 1.99076 86 11YZ 1.99083 87 12XX 0.07450 88 12YY 0.06241 89 12ZZ 0.04633 90 12XY 0.02552 91 12XZ 0.01305 92 12YZ 0.01280 93 7 H 1S 0.52528 94 2S 0.26266 95 8 H 1S 0.52876 96 2S 0.32055 97 9 H 1S 0.52989 98 2S 0.32071 99 10 H 1S 0.52124 100 2S 0.30809 101 11 H 1S 0.52146 102 2S 0.30821 103 12 H 1S 0.52487 104 2S 0.30991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.095501 0.372815 -0.030009 0.005291 0.000100 -0.000207 2 C 0.372815 4.824769 0.685070 -0.025894 -0.004002 -0.001919 3 C -0.030009 0.685070 4.867100 0.369630 -0.037540 -0.049900 4 C 0.005291 -0.025894 0.369630 5.101646 0.367539 0.216033 5 H 0.000100 -0.004002 -0.037540 0.367539 0.518824 -0.033755 6 Br -0.000207 -0.001919 -0.049900 0.216033 -0.033755 35.129244 7 H -0.000171 0.001376 -0.029461 0.366053 -0.029988 -0.043384 8 H -0.009550 -0.040827 0.368854 -0.053759 0.004423 0.002229 9 H -0.050908 0.368907 -0.047361 -0.010790 0.006531 0.000298 10 H 0.368178 -0.029369 -0.000426 -0.000128 -0.000001 0.000037 11 H 0.368749 -0.029055 -0.000716 -0.000208 -0.000003 -0.000006 12 H 0.376881 -0.036854 -0.004944 0.000136 0.000016 -0.000001 7 8 9 10 11 12 1 C -0.000171 -0.009550 -0.050908 0.368178 0.368749 0.376881 2 C 0.001376 -0.040827 0.368907 -0.029369 -0.029055 -0.036854 3 C -0.029461 0.368854 -0.047361 -0.000426 -0.000716 -0.004944 4 C 0.366053 -0.053759 -0.010790 -0.000128 -0.000208 0.000136 5 H -0.029988 0.004423 0.006531 -0.000001 -0.000003 0.000016 6 Br -0.043384 0.002229 0.000298 0.000037 -0.000006 -0.000001 7 H 0.525847 -0.002499 0.000159 -0.000002 0.000013 0.000001 8 H -0.002499 0.568129 0.005953 0.000149 0.000116 0.006089 9 H 0.000159 0.005953 0.575150 -0.000863 -0.000797 0.004322 10 H -0.000002 0.000149 -0.000863 0.551494 -0.032781 -0.026950 11 H 0.000013 0.000116 -0.000797 -0.032781 0.551508 -0.027144 12 H 0.000001 0.006089 0.004322 -0.026950 -0.027144 0.543235 Mulliken charges: 1 1 C -0.496670 2 C -0.085017 3 C -0.090298 4 C -0.335548 5 H 0.207854 6 Br -0.218670 7 H 0.212056 8 H 0.150692 9 H 0.149399 10 H 0.170663 11 H 0.170324 12 H 0.165215 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009532 2 C 0.064382 3 C 0.060394 4 C 0.084362 6 Br -0.218670 Electronic spatial extent (au): = 1113.3144 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1767 Y= 1.4376 Z= -0.0963 Tot= 3.4882 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8764 YY= -42.3918 ZZ= -42.1807 XY= -1.0056 XZ= -0.9128 YZ= -0.4529 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2733 YY= -0.2422 ZZ= -0.0311 XY= -1.0056 XZ= -0.9128 YZ= -0.4529 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.6339 YYY= -4.3406 ZZZ= -0.6706 XYY= -18.3180 XXY= -7.4868 XXZ= -3.0862 XZZ= -12.4736 YZZ= -0.7512 YYZ= -0.6709 XYZ= -1.3243 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1078.0219 YYYY= -128.3887 ZZZZ= -83.1797 XXXY= 13.9424 XXXZ= -8.2212 YYYX= 7.1456 YYYZ= 1.9395 ZZZX= 1.5536 ZZZY= -2.1822 XXYY= -209.9883 XXZZ= -202.0003 YYZZ= -34.2816 XXYZ= -1.0066 YYXZ= -2.4837 ZZXY= 1.7766 N-N= 2.864124455275D+02 E-N=-7.069221589543D+03 KE= 2.711071925896D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.893802 583.628023 2 O -61.856487 119.610582 3 O -56.377071 117.130375 4 O -56.373637 117.147266 5 O -56.373561 117.148553 6 O -10.244362 15.886259 7 O -10.201272 15.880296 8 O -10.195002 15.881276 9 O -10.184705 15.881819 10 O -8.568103 27.624592 11 O -6.521312 26.132215 12 O -6.509697 26.149564 13 O -6.509492 26.150278 14 O -2.637050 21.386740 15 O -2.633871 21.396684 16 O -2.633706 21.396608 17 O -2.624456 21.403791 18 O -2.624454 21.403619 19 O -0.822096 1.742583 20 O -0.772222 2.294642 21 O -0.710018 2.323146 22 O -0.636932 1.852152 23 O -0.560032 1.181014 24 O -0.466386 1.131052 25 O -0.461566 1.123918 26 O -0.416076 1.038765 27 O -0.403502 1.247130 28 O -0.386156 1.383805 29 O -0.369617 1.649479 30 O -0.356897 1.211747 31 O -0.279521 2.253403 32 O -0.274341 2.384521 33 O -0.252671 1.480064 34 V -0.029943 2.029619 35 V 0.043861 1.546543 36 V 0.112732 0.898500 37 V 0.118729 0.966602 38 V 0.125569 1.047980 39 V 0.167721 0.945640 40 V 0.173360 1.158155 41 V 0.175202 0.923606 42 V 0.181742 1.093250 43 V 0.234444 1.796412 44 V 0.271292 1.473590 45 V 0.305497 1.436052 46 V 0.400837 1.538616 47 V 0.431543 1.912246 48 V 0.446449 1.982513 49 V 0.466197 1.997350 50 V 0.471730 2.710117 51 V 0.472566 2.156092 52 V 0.495338 2.700989 53 V 0.504962 2.958000 54 V 0.529035 2.478656 55 V 0.542118 1.955942 56 V 0.554434 2.304558 57 V 0.564524 2.327250 58 V 0.605422 2.207699 59 V 0.646842 2.159880 60 V 0.655408 2.163428 61 V 0.724947 2.120900 62 V 0.735879 2.482209 63 V 0.768836 2.521658 64 V 0.772979 2.411452 65 V 0.832241 2.717094 66 V 0.868445 2.633233 67 V 0.876672 2.553771 68 V 0.890073 2.483002 69 V 0.896929 2.696597 70 V 0.924025 2.597917 71 V 0.955027 2.725371 72 V 0.973853 2.777807 73 V 1.078827 2.329422 74 V 1.174047 2.369001 75 V 1.264857 2.369479 76 V 1.278378 2.312274 77 V 1.369490 2.617332 78 V 1.430154 2.662448 79 V 1.471471 2.828698 80 V 1.568136 5.903105 81 V 1.640201 2.865741 82 V 1.739967 2.975870 83 V 1.791941 3.089600 84 V 1.857280 3.263727 85 V 1.905240 3.199163 86 V 1.939967 3.240843 87 V 2.023115 3.423860 88 V 2.063080 3.404515 89 V 2.185395 3.602487 90 V 2.214996 3.590380 91 V 2.280638 3.756314 92 V 2.300210 3.739603 93 V 2.347339 3.687440 94 V 2.423582 3.855154 95 V 2.458891 3.741303 96 V 2.652927 4.341896 97 V 2.822451 4.842717 98 V 2.927014 4.626953 99 V 4.104866 10.192133 100 V 4.179526 10.285117 101 V 4.299948 10.176934 102 V 4.434549 10.120146 103 V 8.616445 33.256708 104 V 72.751947 335.688770 Total kinetic energy from orbitals= 2.711071925896D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/556432/Gau-25535.EIn" output file "/scratch/webmo-13362/556432/Gau-25535.EOu" message file "/scratch/webmo-13362/556432/Gau-25535.EMs" fchk file "/scratch/webmo-13362/556432/Gau-25535.EFC" mat. el file "/scratch/webmo-13362/556432/Gau-25535.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/556432/Gau-25535.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 42 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 42 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 42 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 103 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 103 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 103 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 126 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 12 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 22 to matrix element file. Write BOND TYPES from file 0 offset 0 length 22 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 12 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 12 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 12 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 12 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 12 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 48 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 12 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 12 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 12 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 12 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 12 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 12 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 12 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 12 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 36 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 36 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 5460 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 5460 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 5460 length 5460 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 5460 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 10816 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 16380 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 104 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 10816 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 5460 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 5460 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 5460 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 5460 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** 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 (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /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: C4H7Br E 1-bromo-2-butene in acetonitrile NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.18467 2 C 1 s Val( 2s) 1.11277 -0.18865 3 C 1 s Ryd( 3s) 0.00032 1.31845 4 C 1 s Ryd( 4s) 0.00001 4.16991 5 C 1 px Val( 2p) 1.13310 -0.06487 6 C 1 px Ryd( 3p) 0.00100 0.56117 7 C 1 py Val( 2p) 1.21536 -0.08237 8 C 1 py Ryd( 3p) 0.00037 0.60705 9 C 1 pz Val( 2p) 1.24338 -0.08415 10 C 1 pz Ryd( 3p) 0.00235 0.65832 11 C 1 dxy Ryd( 3d) 0.00112 2.16548 12 C 1 dxz Ryd( 3d) 0.00025 1.89732 13 C 1 dyz Ryd( 3d) 0.00102 2.04438 14 C 1 dx2y2 Ryd( 3d) 0.00058 1.97708 15 C 1 dz2 Ryd( 3d) 0.00118 2.14458 16 C 2 s Cor( 1s) 2.00000 -10.20122 17 C 2 s Val( 2s) 0.98163 -0.11255 18 C 2 s Ryd( 3s) 0.00098 1.06862 19 C 2 s Ryd( 4s) 0.00005 4.12932 20 C 2 px Val( 2p) 1.03770 -0.01336 21 C 2 px Ryd( 3p) 0.00271 0.69889 22 C 2 py Val( 2p) 0.96816 -0.08770 23 C 2 py Ryd( 3p) 0.00220 0.67240 24 C 2 pz Val( 2p) 1.16625 -0.04233 25 C 2 pz Ryd( 3p) 0.00349 0.90912 26 C 2 dxy Ryd( 3d) 0.00073 2.10934 27 C 2 dxz Ryd( 3d) 0.00068 2.26497 28 C 2 dyz Ryd( 3d) 0.00068 1.93438 29 C 2 dx2y2 Ryd( 3d) 0.00059 2.12341 30 C 2 dz2 Ryd( 3d) 0.00105 2.15436 31 C 3 s Cor( 1s) 2.00000 -10.19500 32 C 3 s Val( 2s) 0.97486 -0.11161 33 C 3 s Ryd( 3s) 0.00125 0.99554 34 C 3 s Ryd( 4s) 0.00007 4.21878 35 C 3 px Val( 2p) 1.04454 -0.02576 36 C 3 px Ryd( 3p) 0.00359 0.68392 37 C 3 py Val( 2p) 1.05521 -0.09257 38 C 3 py Ryd( 3p) 0.00249 0.67573 39 C 3 pz Val( 2p) 1.18768 -0.04943 40 C 3 pz Ryd( 3p) 0.00413 0.93704 41 C 3 dxy Ryd( 3d) 0.00076 2.11941 42 C 3 dxz Ryd( 3d) 0.00071 2.25994 43 C 3 dyz Ryd( 3d) 0.00073 1.93756 44 C 3 dx2y2 Ryd( 3d) 0.00045 2.10438 45 C 3 dz2 Ryd( 3d) 0.00106 2.15050 46 C 4 s Cor( 1s) 1.99999 -10.24432 47 C 4 s Val( 2s) 1.13087 -0.24730 48 C 4 s Ryd( 3s) 0.00107 1.16721 49 C 4 s Ryd( 4s) 0.00001 4.20163 50 C 4 px Val( 2p) 0.98223 -0.11547 51 C 4 px Ryd( 3p) 0.00275 0.61109 52 C 4 py Val( 2p) 1.07154 -0.12293 53 C 4 py Ryd( 3p) 0.00144 0.61881 54 C 4 pz Val( 2p) 1.27136 -0.11431 55 C 4 pz Ryd( 3p) 0.00375 0.71836 56 C 4 dxy Ryd( 3d) 0.00159 2.05957 57 C 4 dxz Ryd( 3d) 0.00059 1.89208 58 C 4 dyz Ryd( 3d) 0.00140 2.08212 59 C 4 dx2y2 Ryd( 3d) 0.00082 1.89908 60 C 4 dz2 Ryd( 3d) 0.00135 2.01767 61 H 5 s Val( 1s) 0.73411 0.10745 62 H 5 s Ryd( 2s) 0.00131 0.62460 63 Br 6 s Cor( 1s) 2.00000 -475.27507 64 Br 6 s Cor( 2s) 2.00000 -50.91632 65 Br 6 s Cor( 3s) 1.99993 -27.08387 66 Br 6 s Val( 4s) 1.90860 -0.72756 67 Br 6 s Ryd( 5s) 0.00190 0.41341 68 Br 6 s Ryd( 6s) 0.00004 1.63811 69 Br 6 s Ryd( 8s) 0.00000 44.54412 70 Br 6 s Ryd( 7s) 0.00000 36.70960 71 Br 6 px Cor( 3p) 2.00000 -23.98874 72 Br 6 px Cor( 2p) 1.99999 -38.90333 73 Br 6 px Val( 4p) 1.52437 -0.25137 74 Br 6 px Ryd( 5p) 0.00179 0.57444 75 Br 6 py Cor( 3p) 2.00000 -23.98663 76 Br 6 py Cor( 2p) 1.99999 -38.90238 77 Br 6 py Val( 4p) 1.68465 -0.25969 78 Br 6 py Ryd( 5p) 0.00140 0.53909 79 Br 6 pz Cor( 3p) 2.00000 -23.98255 80 Br 6 pz Cor( 2p) 2.00000 -38.90051 81 Br 6 pz Val( 4p) 1.98862 -0.27883 82 Br 6 pz Ryd( 5p) 0.00069 0.53829 83 Br 6 dxy Cor( 3d) 1.99999 -2.63391 84 Br 6 dxy Ryd( 4d) 0.00284 0.82702 85 Br 6 dxz Cor( 3d) 2.00000 -2.63008 86 Br 6 dxz Ryd( 4d) 0.00054 0.59158 87 Br 6 dyz Cor( 3d) 2.00000 -2.62815 88 Br 6 dyz Ryd( 4d) 0.00053 0.57837 89 Br 6 dx2y2 Cor( 3d) 2.00000 -2.63382 90 Br 6 dx2y2 Ryd( 4d) 0.00119 0.64513 91 Br 6 dz2 Cor( 3d) 2.00000 -2.62758 92 Br 6 dz2 Ryd( 4d) 0.00101 0.60555 93 H 7 s Val( 1s) 0.72748 0.10934 94 H 7 s Ryd( 2s) 0.00136 0.60863 95 H 8 s Val( 1s) 0.75995 0.10772 96 H 8 s Ryd( 2s) 0.00135 0.61492 97 H 9 s Val( 1s) 0.76919 0.10166 98 H 9 s Ryd( 2s) 0.00125 0.62120 99 H 10 s Val( 1s) 0.74820 0.09887 100 H 10 s Ryd( 2s) 0.00090 0.65881 101 H 11 s Val( 1s) 0.74866 0.09908 102 H 11 s Ryd( 2s) 0.00089 0.65822 103 H 12 s Val( 1s) 0.75842 0.10310 104 H 12 s Ryd( 2s) 0.00089 0.66805 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.71279 1.99999 4.70462 0.00818 6.71279 C 2 -0.16690 2.00000 4.15374 0.01316 6.16690 C 3 -0.27752 2.00000 4.26229 0.01524 6.27752 C 4 -0.47075 1.99999 4.45600 0.01476 6.47075 H 5 0.26458 0.00000 0.73411 0.00131 0.73542 Br 6 -0.11807 27.99989 7.10624 0.01194 35.11807 H 7 0.27116 0.00000 0.72748 0.00136 0.72884 H 8 0.23870 0.00000 0.75995 0.00135 0.76130 H 9 0.22956 0.00000 0.76919 0.00125 0.77044 H 10 0.25089 0.00000 0.74820 0.00090 0.74911 H 11 0.25045 0.00000 0.74866 0.00089 0.74955 H 12 0.24069 0.00000 0.75842 0.00089 0.75931 ==================================================================== * Total * 0.00000 35.99987 29.92890 0.07123 66.00000 Natural Population --------------------------------------------------------- Core 35.99987 ( 99.9996% of 36) Valence 29.92890 ( 99.7630% of 30) Natural Minimal Basis 65.92877 ( 99.8921% of 66) Natural Rydberg Basis 0.07123 ( 0.1079% of 66) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.11)2p( 3.59) C 2 [core]2s( 0.98)2p( 3.17)3p( 0.01) C 3 [core]2s( 0.97)2p( 3.29)3p( 0.01) C 4 [core]2s( 1.13)2p( 3.33)3p( 0.01)3d( 0.01) H 5 1s( 0.73) Br 6 [core]4s( 1.91)4p( 5.20)4d( 0.01) H 7 1s( 0.73) H 8 1s( 0.76) H 9 1s( 0.77) H 10 1s( 0.75) H 11 1s( 0.75) H 12 1s( 0.76) 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 65.70878 0.29122 18 12 0 3 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 35.99987 (100.000% of 36) Valence Lewis 29.70891 ( 99.030% of 30) ================== ============================= Total Lewis 65.70878 ( 99.559% of 66) ----------------------------------------------------- Valence non-Lewis 0.24960 ( 0.378% of 66) Rydberg non-Lewis 0.04161 ( 0.063% of 66) ================== ============================= Total non-Lewis 0.29122 ( 0.441% of 66) ------------------------------------------------------- (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 2. (2.00000) 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 3. (2.00000) 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 4. (1.99999) CR ( 1) C 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 5. (2.00000) CR ( 1)Br 6 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 6. (2.00000) CR ( 2)Br 6 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 7. (1.99993) CR ( 3)Br 6 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 8. (2.00000) CR ( 4)Br 6 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 9. (1.99999) CR ( 5)Br 6 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 10. (2.00000) CR ( 6)Br 6 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 11. (1.99999) CR ( 7)Br 6 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 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 12. (2.00000) CR ( 8)Br 6 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 13. (2.00000) CR ( 9)Br 6 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 14. (1.99999) CR (10)Br 6 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (2.00000) CR (11)Br 6 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) CR (12)Br 6 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (2.00000) CR (13)Br 6 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 1.0000 0.0000 0.0000 0.0000 18. (2.00000) CR (14)Br 6 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 19. (1.99795) LP ( 1)Br 6 s( 86.72%)p 0.15( 13.27%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.9312 0.0075 -0.0001 0.0000 0.0000 0.0000 0.0000 0.1339 0.0053 0.0000 0.0000 0.3383 0.0017 0.0000 0.0000 -0.0191 0.0003 0.0000 0.0020 0.0000 -0.0003 0.0000 -0.0002 0.0000 -0.0016 0.0000 -0.0012 20. (1.99192) LP ( 2)Br 6 s( 0.36%)p99.99( 99.62%)d 0.03( 0.01%) 0.0000 0.0000 0.0000 0.0603 0.0006 0.0002 0.0000 0.0000 0.0000 0.0000 0.3367 -0.0038 0.0000 0.0000 -0.3486 0.0046 0.0000 0.0000 -0.8725 0.0113 0.0000 -0.0003 0.0000 -0.0079 0.0000 -0.0057 0.0000 0.0050 0.0000 -0.0010 21. (1.98261) LP ( 3)Br 6 s( 2.57%)p37.89( 97.42%)d 0.01( 0.01%) 0.0000 0.0000 0.0000 0.1603 0.0001 0.0009 0.0000 0.0000 0.0000 0.0000 0.5718 -0.0064 0.0000 0.0000 -0.6400 0.0073 0.0000 0.0000 0.4874 -0.0060 0.0000 -0.0004 0.0000 0.0048 0.0000 0.0037 0.0000 0.0100 0.0000 0.0005 22. (1.98733) BD ( 1) C 1- C 2 ( 49.91%) 0.7065* C 1 s( 28.65%)p 2.49( 71.29%)d 0.00( 0.06%) 0.0000 0.5350 -0.0144 0.0000 -0.7264 -0.0087 0.3697 0.0064 -0.2201 -0.0091 -0.0158 0.0100 -0.0049 0.0113 -0.0097 ( 50.09%) 0.7077* C 2 s( 33.17%)p 2.01( 66.78%)d 0.00( 0.05%) 0.0000 0.5759 -0.0060 0.0003 0.6993 0.0118 -0.3587 -0.0007 0.2231 -0.0145 -0.0159 0.0087 -0.0063 0.0118 -0.0060 23. (1.97664) BD ( 1) C 1- H 10 ( 62.42%) 0.7901* C 1 s( 23.49%)p 3.25( 76.43%)d 0.00( 0.08%) 0.0000 0.4846 0.0041 -0.0001 0.1435 0.0074 -0.7097 -0.0012 -0.4897 0.0101 -0.0054 -0.0035 0.0239 -0.0144 0.0007 ( 37.58%) 0.6130* H 10 s(100.00%) 1.0000 0.0013 24. (1.97757) BD ( 1) C 1- H 11 ( 62.42%) 0.7900* C 1 s( 23.53%)p 3.25( 76.39%)d 0.00( 0.08%) 0.0000 0.4851 0.0040 -0.0001 0.6709 0.0042 0.5476 -0.0089 -0.1173 0.0079 0.0234 -0.0063 -0.0058 0.0029 -0.0139 ( 37.58%) 0.6131* H 11 s(100.00%) 1.0000 0.0012 25. (1.99068) BD ( 1) C 1- H 12 ( 62.10%) 0.7880* C 1 s( 24.35%)p 3.10( 75.57%)d 0.00( 0.08%) 0.0000 0.4935 0.0041 0.0001 -0.0131 0.0142 -0.2419 -0.0040 0.8347 -0.0065 -0.0001 -0.0022 -0.0128 -0.0010 0.0252 ( 37.90%) 0.6156* H 12 s(100.00%) 1.0000 0.0010 26. (1.98623) BD ( 1) C 2- C 3 ( 49.63%) 0.7045* C 2 s( 38.41%)p 1.60( 61.52%)d 0.00( 0.07%) 0.0000 0.6196 -0.0154 -0.0015 -0.6452 -0.0198 0.0130 0.0084 0.4452 0.0123 -0.0042 -0.0209 0.0010 0.0148 0.0022 ( 50.37%) 0.7097* C 3 s( 38.44%)p 1.60( 61.49%)d 0.00( 0.07%) 0.0000 0.6198 -0.0149 -0.0020 0.5594 0.0276 -0.2230 -0.0074 -0.5013 -0.0054 -0.0079 -0.0209 0.0044 0.0126 0.0049 27. (1.91686) BD ( 2) C 2- C 3 ( 47.28%) 0.6876* C 2 s( 0.48%)p99.99( 99.44%)d 0.16( 0.08%) 0.0000 0.0693 -0.0020 -0.0001 0.3021 -0.0107 0.8962 -0.0197 0.3152 -0.0045 -0.0180 -0.0013 0.0171 -0.0100 0.0080 ( 52.72%) 0.7261* C 3 s( 0.56%)p99.99( 99.37%)d 0.11( 0.06%) 0.0000 0.0750 -0.0032 -0.0001 0.4474 -0.0095 0.8662 -0.0222 0.2065 -0.0076 0.0135 -0.0053 -0.0172 0.0075 -0.0081 28. (1.97923) BD ( 1) C 2- H 9 ( 61.66%) 0.7852* C 2 s( 27.93%)p 2.58( 71.98%)d 0.00( 0.09%) 0.0000 0.5281 0.0189 0.0010 -0.0450 0.0089 0.2581 -0.0066 -0.8068 0.0084 -0.0030 0.0028 -0.0156 -0.0005 0.0248 ( 38.34%) 0.6192* H 9 s(100.00%) 1.0000 0.0029 29. (1.98805) BD ( 1) C 3- C 4 ( 49.00%) 0.7000* C 3 s( 32.41%)p 2.08( 67.52%)d 0.00( 0.07%) 0.0000 0.5692 -0.0093 0.0007 -0.6959 -0.0161 0.3666 0.0050 -0.2367 0.0139 -0.0176 0.0102 -0.0078 0.0126 -0.0066 ( 51.00%) 0.7142* C 4 s( 32.92%)p 2.04( 67.01%)d 0.00( 0.07%) 0.0000 0.5735 -0.0186 -0.0008 0.6601 0.0159 -0.4202 -0.0054 0.2395 0.0138 -0.0188 0.0104 -0.0070 0.0079 -0.0092 30. (1.97947) BD ( 1) C 3- H 8 ( 62.18%) 0.7885* C 3 s( 28.57%)p 2.50( 71.35%)d 0.00( 0.08%) 0.0000 0.5341 0.0205 0.0015 0.0292 -0.0009 -0.2532 0.0033 0.8052 -0.0108 -0.0023 0.0004 -0.0146 0.0000 0.0244 ( 37.82%) 0.6150* H 8 s(100.00%) 1.0000 0.0031 31. (1.98988) BD ( 1) C 4- H 5 ( 63.48%) 0.7967* C 4 s( 27.29%)p 2.66( 72.62%)d 0.00( 0.09%) 0.0000 0.5224 0.0016 0.0003 0.0244 -0.0105 0.2952 0.0123 -0.7989 0.0034 -0.0004 -0.0023 -0.0166 -0.0016 0.0253 ( 36.52%) 0.6043* H 5 s(100.00%) 1.0000 0.0030 32. (1.97962) BD ( 1) C 4-Br 6 ( 43.73%) 0.6613* C 4 s( 12.70%)p 6.86( 87.16%)d 0.01( 0.14%) 0.0000 -0.3555 -0.0251 -0.0002 0.6962 -0.0099 0.6212 -0.0206 0.0188 0.0076 -0.0307 -0.0011 0.0005 -0.0046 0.0207 ( 56.27%) 0.7501*Br 6 s( 10.46%)p 8.53( 89.20%)d 0.03( 0.34%) 0.0000 0.0000 0.0000 0.3210 -0.0391 0.0006 0.0001 0.0000 0.0000 0.0000 -0.7333 -0.0349 0.0000 0.0000 -0.5930 -0.0292 0.0000 0.0000 -0.0239 -0.0004 0.0000 -0.0496 0.0000 -0.0024 0.0000 -0.0011 0.0000 -0.0109 0.0000 0.0293 33. (1.98487) BD ( 1) C 4- H 7 ( 63.77%) 0.7985* C 4 s( 27.15%)p 2.68( 72.76%)d 0.00( 0.10%) 0.0000 0.5210 0.0003 0.0004 -0.2759 -0.0010 0.5903 0.0110 0.5503 -0.0105 -0.0125 -0.0106 0.0240 -0.0086 0.0055 ( 36.23%) 0.6020* H 7 s(100.00%) 1.0000 0.0032 ---------------- non-Lewis ---------------------------------------------------- 34. (0.00804) BD*( 1) C 1- C 2 ( 50.09%) 0.7077* C 1 s( 28.65%)p 2.49( 71.29%)d 0.00( 0.06%) 0.0000 -0.5350 0.0144 0.0000 0.7264 0.0087 -0.3697 -0.0064 0.2201 0.0091 0.0158 -0.0100 0.0049 -0.0113 0.0097 ( 49.91%) -0.7065* C 2 s( 33.17%)p 2.01( 66.78%)d 0.00( 0.05%) 0.0000 -0.5759 0.0060 -0.0003 -0.6993 -0.0118 0.3587 0.0007 -0.2231 0.0145 0.0159 -0.0087 0.0063 -0.0118 0.0060 35. (0.00871) BD*( 1) C 1- H 10 ( 37.58%) 0.6130* C 1 s( 23.49%)p 3.25( 76.43%)d 0.00( 0.08%) 0.0000 -0.4846 -0.0041 0.0001 -0.1435 -0.0074 0.7097 0.0012 0.4897 -0.0101 0.0054 0.0035 -0.0239 0.0144 -0.0007 ( 62.42%) -0.7901* H 10 s(100.00%) -1.0000 -0.0013 36. (0.00867) BD*( 1) C 1- H 11 ( 37.58%) 0.6131* C 1 s( 23.53%)p 3.25( 76.39%)d 0.00( 0.08%) 0.0000 -0.4851 -0.0040 0.0001 -0.6709 -0.0042 -0.5476 0.0089 0.1173 -0.0079 -0.0234 0.0063 0.0058 -0.0029 0.0139 ( 62.42%) -0.7900* H 11 s(100.00%) -1.0000 -0.0012 37. (0.00635) BD*( 1) C 1- H 12 ( 37.90%) 0.6156* C 1 s( 24.35%)p 3.10( 75.57%)d 0.00( 0.08%) 0.0000 -0.4935 -0.0041 -0.0001 0.0131 -0.0142 0.2419 0.0040 -0.8347 0.0065 0.0001 0.0022 0.0128 0.0010 -0.0252 ( 62.10%) -0.7880* H 12 s(100.00%) -1.0000 -0.0010 38. (0.01302) BD*( 1) C 2- C 3 ( 50.37%) 0.7097* C 2 s( 38.41%)p 1.60( 61.52%)d 0.00( 0.07%) 0.0000 0.6196 -0.0154 -0.0015 -0.6452 -0.0198 0.0130 0.0084 0.4452 0.0123 -0.0042 -0.0209 0.0010 0.0148 0.0022 ( 49.63%) -0.7045* C 3 s( 38.44%)p 1.60( 61.49%)d 0.00( 0.07%) 0.0000 0.6198 -0.0149 -0.0020 0.5594 0.0276 -0.2230 -0.0074 -0.5013 -0.0054 -0.0079 -0.0209 0.0044 0.0126 0.0049 39. (0.06405) BD*( 2) C 2- C 3 ( 52.72%) 0.7261* C 2 s( 0.48%)p99.99( 99.44%)d 0.16( 0.08%) 0.0000 -0.0693 0.0020 0.0001 -0.3021 0.0107 -0.8962 0.0197 -0.3152 0.0045 0.0180 0.0013 -0.0171 0.0100 -0.0080 ( 47.28%) -0.6876* C 3 s( 0.56%)p99.99( 99.37%)d 0.11( 0.06%) 0.0000 -0.0750 0.0032 0.0001 -0.4474 0.0095 -0.8662 0.0222 -0.2065 0.0076 -0.0135 0.0053 0.0172 -0.0075 0.0081 40. (0.01667) BD*( 1) C 2- H 9 ( 38.34%) 0.6192* C 2 s( 27.93%)p 2.58( 71.98%)d 0.00( 0.09%) 0.0000 -0.5281 -0.0189 -0.0010 0.0450 -0.0089 -0.2581 0.0066 0.8068 -0.0084 0.0030 -0.0028 0.0156 0.0005 -0.0248 ( 61.66%) -0.7852* H 9 s(100.00%) -1.0000 -0.0029 41. (0.01640) BD*( 1) C 3- C 4 ( 51.00%) 0.7142* C 3 s( 32.41%)p 2.08( 67.52%)d 0.00( 0.07%) 0.0000 0.5692 -0.0093 0.0007 -0.6959 -0.0161 0.3666 0.0050 -0.2367 0.0139 -0.0176 0.0102 -0.0078 0.0126 -0.0066 ( 49.00%) -0.7000* C 4 s( 32.92%)p 2.04( 67.01%)d 0.00( 0.07%) 0.0000 0.5735 -0.0186 -0.0008 0.6601 0.0159 -0.4202 -0.0054 0.2395 0.0138 -0.0188 0.0104 -0.0070 0.0079 -0.0092 42. (0.01809) BD*( 1) C 3- H 8 ( 37.82%) 0.6150* C 3 s( 28.57%)p 2.50( 71.35%)d 0.00( 0.08%) 0.0000 -0.5341 -0.0205 -0.0015 -0.0292 0.0009 0.2532 -0.0033 -0.8052 0.0108 0.0023 -0.0004 0.0146 0.0000 -0.0244 ( 62.18%) -0.7885* H 8 s(100.00%) -1.0000 -0.0031 43. (0.01161) BD*( 1) C 4- H 5 ( 36.52%) 0.6043* C 4 s( 27.29%)p 2.66( 72.62%)d 0.00( 0.09%) 0.0000 -0.5224 -0.0016 -0.0003 -0.0244 0.0105 -0.2952 -0.0123 0.7989 -0.0034 0.0004 0.0023 0.0166 0.0016 -0.0253 ( 63.48%) -0.7967* H 5 s(100.00%) -1.0000 -0.0030 44. (0.06505) BD*( 1) C 4-Br 6 ( 56.27%) 0.7501* C 4 s( 12.70%)p 6.86( 87.16%)d 0.01( 0.14%) 0.0000 0.3555 0.0251 0.0002 -0.6962 0.0099 -0.6212 0.0206 -0.0188 -0.0076 0.0307 0.0011 -0.0005 0.0046 -0.0207 ( 43.73%) -0.6613*Br 6 s( 10.46%)p 8.53( 89.20%)d 0.03( 0.34%) 0.0000 0.0000 0.0000 -0.3210 0.0391 -0.0006 -0.0001 0.0000 0.0000 0.0000 0.7333 0.0349 0.0000 0.0000 0.5930 0.0292 0.0000 0.0000 0.0239 0.0004 0.0000 0.0496 0.0000 0.0024 0.0000 0.0011 0.0000 0.0109 0.0000 -0.0293 45. (0.01295) BD*( 1) C 4- H 7 ( 36.23%) 0.6020* C 4 s( 27.15%)p 2.68( 72.76%)d 0.00( 0.10%) 0.0000 -0.5210 -0.0003 -0.0004 0.2759 0.0010 -0.5903 -0.0110 -0.5503 0.0105 0.0125 0.0106 -0.0240 0.0086 -0.0055 ( 63.77%) -0.7985* H 7 s(100.00%) -1.0000 -0.0032 46. (0.00264) RY ( 1) C 1 s( 0.29%)p99.99( 93.84%)d20.50( 5.88%) 0.0000 -0.0023 0.0502 0.0186 0.0096 0.4072 0.0013 0.0893 -0.0176 -0.8742 0.0062 0.1349 -0.1183 -0.0718 0.1463 47. (0.00059) RY ( 2) C 1 s( 0.02%)p99.99( 33.80%)d99.99( 66.18%) 0.0000 -0.0002 0.0142 0.0027 -0.0093 -0.1964 -0.0204 -0.5274 -0.0065 -0.1440 0.5536 0.1924 -0.0992 0.5554 -0.0054 48. (0.00027) RY ( 3) C 1 s( 14.89%)p 5.48( 81.66%)d 0.23( 3.44%) 0.0000 -0.0068 0.3798 -0.0678 -0.0198 0.7326 0.0121 -0.3727 -0.0107 0.3747 -0.0144 0.1035 -0.0916 -0.0439 0.1150 49. (0.00002) RY ( 4) C 1 s( 52.81%)p 0.01( 0.68%)d 0.88( 46.50%) 50. (0.00001) RY ( 5) C 1 s( 73.70%)p 0.19( 13.77%)d 0.17( 12.53%) 51. (0.00000) RY ( 6) C 1 s( 0.92%)p63.48( 58.20%)d44.59( 40.88%) 52. (0.00000) RY ( 7) C 1 s( 20.13%)p 0.15( 2.93%)d 3.82( 76.93%) 53. (0.00000) RY ( 8) C 1 s( 15.92%)p 0.37( 5.82%)d 4.92( 78.26%) 54. (0.00000) RY ( 9) C 1 s( 20.96%)p 0.27( 5.62%)d 3.50( 73.42%) 55. (0.00000) RY (10) C 1 s( 0.34%)p11.63( 3.99%)d99.99( 95.66%) 56. (0.00467) RY ( 1) C 2 s( 3.32%)p27.02( 89.83%)d 2.06( 6.85%) 0.0000 -0.0019 0.1806 -0.0247 0.0037 0.4378 -0.0084 -0.3967 0.0237 0.7406 0.0895 -0.0056 -0.0774 -0.0925 0.2143 57. (0.00165) RY ( 2) C 2 s( 0.39%)p99.99( 81.57%)d45.75( 18.04%) 0.0000 0.0009 0.0623 -0.0082 0.0057 0.5104 0.0283 0.7398 0.0101 0.0832 0.3052 0.0307 -0.0673 0.2827 -0.0432 58. (0.00160) RY ( 3) C 2 s( 4.06%)p22.16( 90.00%)d 1.46( 5.94%) 0.0000 0.0043 0.2014 -0.0022 -0.0256 0.6526 -0.0007 -0.3467 0.0081 -0.5943 -0.0449 -0.1866 0.1341 -0.0469 -0.0493 59. (0.00024) RY ( 4) C 2 s( 26.19%)p 0.16( 4.23%)d 2.66( 69.58%) 0.0000 0.0004 0.5037 0.0905 -0.0182 -0.0250 -0.0010 0.0714 0.0286 -0.1882 -0.1260 0.6495 -0.3928 -0.1826 0.2655 60. (0.00009) RY ( 5) C 2 s( 58.40%)p 0.06( 3.79%)d 0.65( 37.81%) 61. (0.00008) RY ( 6) C 2 s( 6.46%)p 2.66( 17.22%)d11.81( 76.32%) 62. (0.00002) RY ( 7) C 2 s( 31.43%)p 0.31( 9.71%)d 1.87( 58.87%) 63. (0.00000) RY ( 8) C 2 s( 66.50%)p 0.04( 2.49%)d 0.47( 31.00%) 64. (0.00000) RY ( 9) C 2 s( 1.01%)p 0.56( 0.56%)d97.44( 98.43%) 65. (0.00000) RY (10) C 2 s( 2.24%)p 0.40( 0.89%)d43.23( 96.87%) 66. (0.00451) RY ( 1) C 3 s( 2.32%)p38.55( 89.58%)d 3.49( 8.10%) 0.0000 0.0004 0.1520 -0.0121 -0.0067 -0.2360 0.0043 0.2376 -0.0240 -0.8848 0.1132 0.0238 -0.1112 -0.0838 0.2196 67. (0.00245) RY ( 2) C 3 s( 1.13%)p85.11( 96.47%)d 2.12( 2.40%) 0.0000 0.0073 0.1056 0.0113 0.0226 -0.9428 -0.0177 0.0105 -0.0108 0.2734 0.0752 -0.1089 0.0640 0.0417 0.0259 68. (0.00206) RY ( 3) C 3 s( 6.29%)p13.99( 87.94%)d 0.92( 5.77%) 0.0000 0.0016 0.2505 -0.0100 0.0182 0.1097 0.0231 0.8947 -0.0022 0.2570 -0.1418 -0.0834 0.0574 -0.1522 0.0644 69. (0.00033) RY ( 4) C 3 s( 54.26%)p 0.14( 7.85%)d 0.70( 37.88%) 0.0000 -0.0020 0.7238 -0.1369 0.0117 0.0003 0.0028 -0.2734 -0.0209 0.0566 -0.4401 0.3679 -0.1653 -0.1349 0.0654 70. (0.00014) RY ( 5) C 3 s( 12.19%)p 0.22( 2.64%)d 6.99( 85.17%) 0.0000 0.0063 0.3454 -0.0502 -0.0008 0.0820 -0.0119 0.1121 -0.0107 0.0829 0.6622 0.2677 -0.2478 0.4598 -0.2621 71. (0.00012) RY ( 6) C 3 s( 50.01%)p 0.05( 2.47%)d 0.95( 47.52%) 0.0000 0.0015 -0.1645 0.6878 0.0103 -0.0311 -0.0025 0.0278 -0.0130 0.1507 0.1233 0.4114 -0.3570 -0.2664 0.3038 72. (0.00005) RY ( 7) C 3 s( 21.33%)p 0.39( 8.24%)d 3.30( 70.43%) 73. (0.00001) RY ( 8) C 3 s( 11.47%)p 0.29( 3.32%)d 7.43( 85.21%) 74. (0.00000) RY ( 9) C 3 s( 4.14%)p 0.16( 0.68%)d22.96( 95.17%) 75. (0.00000) RY (10) C 3 s( 36.86%)p 0.03( 1.08%)d 1.68( 62.06%) 76. (0.00413) RY ( 1) C 4 s( 0.43%)p99.99( 92.80%)d15.77( 6.77%) 0.0000 0.0014 0.0618 -0.0216 -0.0124 -0.4711 -0.0042 0.0210 0.0129 0.8398 0.0119 0.1912 -0.0145 -0.1327 0.1147 77. (0.00253) RY ( 2) C 4 s( 2.58%)p31.84( 82.22%)d 5.88( 15.19%) 0.0000 0.0010 0.1607 -0.0014 0.0246 -0.7265 -0.0187 0.2999 0.0116 -0.4509 0.0485 -0.1645 -0.0916 -0.3345 0.0471 78. (0.00101) RY ( 3) C 4 s( 3.92%)p 6.71( 26.26%)d17.83( 69.82%) 0.0000 -0.0038 0.1912 0.0510 0.0341 0.0366 0.0255 0.5091 0.0091 0.0125 0.6778 0.2424 0.0420 0.4027 -0.1268 79. (0.00067) RY ( 4) C 4 s( 6.05%)p 8.58( 51.91%)d 6.95( 42.04%) 0.0000 -0.0136 0.2436 -0.0316 0.0133 0.3969 -0.0053 0.5909 -0.0107 0.1097 -0.2662 0.0361 0.3102 -0.5019 0.0094 80. (0.00035) RY ( 5) C 4 s( 8.46%)p 1.15( 9.70%)d 9.68( 81.84%) 0.0000 -0.0057 0.2874 -0.0441 0.0003 0.2200 0.0051 0.1696 0.0246 0.1385 -0.0240 -0.3631 -0.7838 0.0528 0.2624 81. (0.00007) RY ( 6) C 4 s( 4.00%)p 2.19( 8.76%)d21.81( 87.24%) 82. (0.00003) RY ( 7) C 4 s( 57.98%)p 0.15( 8.78%)d 0.57( 33.24%) 83. (0.00000) RY ( 8) C 4 s( 62.96%)p 0.00( 0.31%)d 0.58( 36.73%) 84. (0.00000) RY ( 9) C 4 s( 48.76%)p 0.10( 4.90%)d 0.95( 46.33%) 85. (0.00000) RY (10) C 4 s( 4.79%)p 3.09( 14.82%)d16.78( 80.39%) 86. (0.00131) RY ( 1) H 5 s(100.00%) -0.0030 1.0000 87. (0.00130) RY ( 1)Br 6 s( 2.48%)p12.86( 31.90%)d26.46( 65.62%) 0.0000 0.0000 0.0000 0.0091 0.1335 -0.0828 0.0072 0.0005 0.0000 0.0000 -0.0320 0.5113 0.0000 0.0000 -0.0211 0.0375 0.0000 0.0000 -0.0020 0.2339 0.0000 -0.0269 0.0000 0.2789 0.0000 0.2184 0.0000 0.6801 0.0000 -0.2597 88. (0.00115) RY ( 2)Br 6 s( 0.05%)p99.99( 31.68%)d99.99( 68.27%) 0.0000 0.0000 0.0000 0.0008 0.0219 -0.0057 0.0004 0.0000 0.0000 0.0000 -0.0018 -0.1666 0.0000 0.0000 -0.0027 0.2416 0.0000 0.0000 -0.0014 0.4802 0.0000 0.0590 0.0000 0.4415 0.0000 0.5494 0.0000 -0.4260 0.0000 -0.0327 89. (0.00067) RY ( 3)Br 6 s( 5.11%)p12.64( 64.57%)d 5.94( 30.32%) 0.0000 0.0000 0.0000 0.0143 0.1803 -0.1344 0.0169 -0.0019 0.0000 0.0000 -0.0465 0.2874 0.0000 0.0000 -0.0372 0.7260 0.0000 0.0000 -0.0001 -0.1803 0.0000 0.3525 0.0000 -0.2085 0.0000 -0.1333 0.0000 -0.2107 0.0000 -0.2709 90. (0.00011) RY ( 4)Br 6 s( 60.93%)p 0.28( 17.15%)d 0.36( 21.92%) 0.0000 0.0000 0.0000 0.0073 0.7259 0.2852 0.0288 0.0089 0.0000 0.0000 -0.0253 0.1239 0.0000 0.0000 -0.0288 -0.3891 0.0000 0.0000 0.0003 0.0570 0.0000 0.4279 0.0000 -0.0793 0.0000 0.0537 0.0000 -0.1323 0.0000 0.0971 91. (0.00002) RY ( 5)Br 6 s( 0.49%)p24.03( 11.81%)d99.99( 87.70%) 92. (0.00002) RY ( 6)Br 6 s( 24.11%)p 0.88( 21.20%)d 2.27( 54.69%) 93. (0.00001) RY ( 7)Br 6 s( 25.14%)p 0.81( 20.25%)d 2.17( 54.61%) 94. (0.00000) RY ( 8)Br 6 s( 41.78%)p 0.70( 29.19%)d 0.69( 29.02%) 95. (0.00000) RY ( 9)Br 6 s( 27.54%)p 1.71( 47.19%)d 0.92( 25.27%) 96. (0.00000) RY (10)Br 6 s( 81.50%)p 0.11( 8.80%)d 0.12( 9.70%) 97. (0.00000) RY (11)Br 6 s( 99.55%)p 0.00( 0.32%)d 0.00( 0.13%) 98. (0.00000) RY (12)Br 6 s( 31.20%)p 0.53( 16.44%)d 1.68( 52.37%) 99. (0.00137) RY ( 1) H 7 s(100.00%) -0.0032 1.0000 100. (0.00136) RY ( 1) H 8 s(100.00%) -0.0031 1.0000 101. (0.00126) RY ( 1) H 9 s(100.00%) -0.0029 1.0000 102. (0.00090) RY ( 1) H 10 s(100.00%) -0.0013 1.0000 103. (0.00089) RY ( 1) H 11 s(100.00%) -0.0012 1.0000 104. (0.00089) RY ( 1) H 12 s(100.00%) -0.0010 1.0000 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 =============================================================================== 20. LP ( 2)Br 6 -- -- 29.0 132.3 -- -- -- -- 21. LP ( 3)Br 6 -- -- 119.5 130.6 -- -- -- -- 26. BD ( 1) C 2- C 3 52.6 168.9 54.4 177.8 7.4 130.3 340.1 7.4 27. BD ( 2) C 2- C 3 52.6 168.9 69.8 73.9 81.6 80.1 60.9 82.1 29. BD ( 1) C 3- C 4 106.8 150.8 107.2 151.8 1.0 72.3 327.9 2.9 31. BD ( 1) C 4- H 5 158.5 82.8 159.3 85.1 1.1 -- -- -- 32. BD ( 1) C 4-Br 6 91.3 219.1 91.3 221.0 2.0 -- -- -- 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 20. LP ( 2)Br 6 43. BD*( 1) C 4- H 5 0.97 0.74 0.024 20. LP ( 2)Br 6 45. BD*( 1) C 4- H 7 1.31 0.75 0.028 21. LP ( 3)Br 6 39. BD*( 2) C 2- C 3 1.06 0.35 0.017 21. LP ( 3)Br 6 41. BD*( 1) C 3- C 4 2.05 0.73 0.034 21. LP ( 3)Br 6 43. BD*( 1) C 4- H 5 0.62 0.75 0.019 21. LP ( 3)Br 6 77. RY ( 2) C 4 0.57 1.05 0.022 22. BD ( 1) C 1- C 2 38. BD*( 1) C 2- C 3 1.43 1.20 0.037 22. BD ( 1) C 1- C 2 41. BD*( 1) C 3- C 4 3.25 0.98 0.050 22. BD ( 1) C 1- C 2 66. RY ( 1) C 3 2.02 1.68 0.052 23. BD ( 1) C 1- H 10 38. BD*( 1) C 2- C 3 1.02 1.13 0.030 23. BD ( 1) C 1- H 10 39. BD*( 2) C 2- C 3 4.83 0.53 0.045 23. BD ( 1) C 1- H 10 57. RY ( 2) C 2 0.62 1.32 0.026 24. BD ( 1) C 1- H 11 38. BD*( 1) C 2- C 3 1.70 1.13 0.039 24. BD ( 1) C 1- H 11 39. BD*( 2) C 2- C 3 3.27 0.53 0.037 24. BD ( 1) C 1- H 11 57. RY ( 2) C 2 0.90 1.32 0.031 25. BD ( 1) C 1- H 12 40. BD*( 1) C 2- H 9 3.03 0.94 0.048 25. BD ( 1) C 1- H 12 58. RY ( 3) C 2 0.66 1.26 0.026 26. BD ( 1) C 2- C 3 34. BD*( 1) C 1- C 2 1.16 1.05 0.031 26. BD ( 1) C 2- C 3 40. BD*( 1) C 2- H 9 1.06 1.09 0.030 26. BD ( 1) C 2- C 3 41. BD*( 1) C 3- C 4 1.41 1.05 0.034 26. BD ( 1) C 2- C 3 42. BD*( 1) C 3- H 8 1.38 1.09 0.035 26. BD ( 1) C 2- C 3 45. BD*( 1) C 4- H 7 0.60 1.08 0.023 26. BD ( 1) C 2- C 3 46. RY ( 1) C 1 1.23 1.37 0.037 26. BD ( 1) C 2- C 3 76. RY ( 1) C 4 1.51 1.40 0.041 27. BD ( 2) C 2- C 3 35. BD*( 1) C 1- H 10 2.68 0.72 0.039 27. BD ( 2) C 2- C 3 36. BD*( 1) C 1- H 11 2.22 0.72 0.036 27. BD ( 2) C 2- C 3 44. BD*( 1) C 4-Br 6 11.16 0.31 0.052 27. BD ( 2) C 2- C 3 45. BD*( 1) C 4- H 7 1.79 0.74 0.032 27. BD ( 2) C 2- C 3 47. RY ( 2) C 1 0.52 1.88 0.028 27. BD ( 2) C 2- C 3 78. RY ( 3) C 4 0.70 1.87 0.032 28. BD ( 1) C 2- H 9 37. BD*( 1) C 1- H 12 1.98 0.94 0.039 28. BD ( 1) C 2- H 9 38. BD*( 1) C 2- C 3 0.57 1.15 0.023 28. BD ( 1) C 2- H 9 42. BD*( 1) C 3- H 8 4.33 0.96 0.057 28. BD ( 1) C 2- H 9 46. RY ( 1) C 1 0.73 1.24 0.027 28. BD ( 1) C 2- H 9 66. RY ( 1) C 3 0.71 1.63 0.030 28. BD ( 1) C 2- H 9 67. RY ( 2) C 3 0.62 1.20 0.024 29. BD ( 1) C 3- C 4 34. BD*( 1) C 1- C 2 2.73 1.01 0.047 29. BD ( 1) C 3- C 4 38. BD*( 1) C 2- C 3 1.64 1.24 0.040 29. BD ( 1) C 3- C 4 56. RY ( 1) C 2 2.47 1.69 0.058 30. BD ( 1) C 3- H 8 38. BD*( 1) C 2- C 3 0.83 1.15 0.027 30. BD ( 1) C 3- H 8 40. BD*( 1) C 2- H 9 3.79 0.95 0.054 30. BD ( 1) C 3- H 8 43. BD*( 1) C 4- H 5 2.00 0.95 0.039 30. BD ( 1) C 3- H 8 56. RY ( 1) C 2 0.99 1.60 0.036 30. BD ( 1) C 3- H 8 76. RY ( 1) C 4 0.77 1.27 0.028 31. BD ( 1) C 4- H 5 42. BD*( 1) C 3- H 8 2.94 0.98 0.048 31. BD ( 1) C 4- H 5 67. RY ( 2) C 3 0.71 1.23 0.026 32. BD ( 1) C 4-Br 6 39. BD*( 2) C 2- C 3 4.57 0.54 0.044 32. BD ( 1) C 4-Br 6 68. RY ( 3) C 3 1.04 1.20 0.032 33. BD ( 1) C 4- H 7 38. BD*( 1) C 2- C 3 2.10 1.17 0.044 33. BD ( 1) C 4- H 7 39. BD*( 2) C 2- C 3 1.71 0.57 0.028 33. BD ( 1) C 4- H 7 66. RY ( 1) C 3 0.57 1.65 0.027 33. BD ( 1) C 4- H 7 68. RY ( 3) C 3 0.55 1.23 0.023 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C4H7Br) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.18467 2. CR ( 1) C 2 2.00000 -10.20122 3. CR ( 1) C 3 2.00000 -10.19500 4. CR ( 1) C 4 1.99999 -10.24432 5. CR ( 1)Br 6 2.00000 -475.27507 6. CR ( 2)Br 6 2.00000 -50.91632 7. CR ( 3)Br 6 1.99993 -27.08387 8. CR ( 4)Br 6 2.00000 -23.98874 9. CR ( 5)Br 6 1.99999 -38.90333 10. CR ( 6)Br 6 2.00000 -23.98663 11. CR ( 7)Br 6 1.99999 -38.90238 12. CR ( 8)Br 6 2.00000 -23.98255 13. CR ( 9)Br 6 2.00000 -38.90051 14. CR (10)Br 6 1.99999 -2.63391 15. CR (11)Br 6 2.00000 -2.63008 16. CR (12)Br 6 2.00000 -2.62815 17. CR (13)Br 6 2.00000 -2.63382 18. CR (14)Br 6 2.00000 -2.62758 19. LP ( 1)Br 6 1.99795 -0.68700 20. LP ( 2)Br 6 1.99192 -0.28060 45(v),43(v) 21. LP ( 3)Br 6 1.98261 -0.29006 41(v),39(r),43(v),77(v) 22. BD ( 1) C 1- C 2 1.98733 -0.53998 41(v),66(v),38(g) 23. BD ( 1) C 1- H 10 1.97664 -0.46558 39(v),38(v),57(v) 24. BD ( 1) C 1- H 11 1.97757 -0.46579 39(v),38(v),57(v) 25. BD ( 1) C 1- H 12 1.99068 -0.46818 40(v),58(v) 26. BD ( 1) C 2- C 3 1.98623 -0.61266 76(v),41(g),42(g),46(v) 34(g),40(g),45(v) 27. BD ( 2) C 2- C 3 1.91686 -0.27245 44(v),35(v),36(v),45(v) 78(v),47(v) 28. BD ( 1) C 2- H 9 1.97923 -0.48182 42(v),37(v),46(v),66(v) 67(v),38(g) 29. BD ( 1) C 3- C 4 1.98805 -0.57521 34(v),56(v),38(g) 30. BD ( 1) C 3- H 8 1.97947 -0.48199 40(v),43(v),56(v),38(g) 76(v) 31. BD ( 1) C 4- H 5 1.98988 -0.50662 42(v),67(v) 32. BD ( 1) C 4-Br 6 1.97962 -0.47874 39(v),68(v) 33. BD ( 1) C 4- H 7 1.98487 -0.50589 38(v),39(v),66(v),68(v) ------ non-Lewis ---------------------------------- 34. BD*( 1) C 1- C 2 0.00804 0.43422 35. BD*( 1) C 1- H 10 0.00871 0.44880 36. BD*( 1) C 1- H 11 0.00867 0.44927 37. BD*( 1) C 1- H 12 0.00635 0.45727 38. BD*( 1) C 2- C 3 0.01302 0.66343 39. BD*( 2) C 2- C 3 0.06405 0.05949 40. BD*( 1) C 2- H 9 0.01667 0.47239 41. BD*( 1) C 3- C 4 0.01640 0.43704 42. BD*( 1) C 3- H 8 0.01809 0.47436 43. BD*( 1) C 4- H 5 0.01161 0.46420 44. BD*( 1) C 4-Br 6 0.06505 0.03267 45. BD*( 1) C 4- H 7 0.01295 0.46521 46. RY ( 1) C 1 0.00264 0.76226 47. RY ( 2) C 1 0.00059 1.60961 48. RY ( 3) C 1 0.00027 0.73299 49. RY ( 4) C 1 0.00002 3.00311 50. RY ( 5) C 1 0.00001 1.27103 51. RY ( 6) C 1 0.00000 1.17077 52. RY ( 7) C 1 0.00000 2.57642 53. RY ( 8) C 1 0.00000 2.29701 54. RY ( 9) C 1 0.00000 2.24736 55. RY (10) C 1 0.00000 1.85423 56. RY ( 1) C 2 0.00467 1.11811 57. RY ( 2) C 2 0.00165 0.85737 58. RY ( 3) C 2 0.00160 0.79201 59. RY ( 4) C 2 0.00024 2.00538 60. RY ( 5) C 2 0.00009 2.49014 61. RY ( 6) C 2 0.00008 1.76671 62. RY ( 7) C 2 0.00002 1.57298 63. RY ( 8) C 2 0.00000 3.43404 64. RY ( 9) C 2 0.00000 1.89621 65. RY (10) C 2 0.00000 2.11430 66. RY ( 1) C 3 0.00451 1.14325 67. RY ( 2) C 3 0.00245 0.72125 68. RY ( 3) C 3 0.00206 0.72117 69. RY ( 4) C 3 0.00033 1.51424 70. RY ( 5) C 3 0.00014 1.77812 71. RY ( 6) C 3 0.00012 2.98888 72. RY ( 7) C 3 0.00005 1.91207 73. RY ( 8) C 3 0.00001 2.32352 74. RY ( 9) C 3 0.00000 1.94589 75. RY (10) C 3 0.00000 3.01612 76. RY ( 1) C 4 0.00413 0.79222 77. RY ( 2) C 4 0.00253 0.75990 78. RY ( 3) C 4 0.00101 1.59529 79. RY ( 4) C 4 0.00067 1.24082 80. RY ( 5) C 4 0.00035 1.85671 81. RY ( 6) C 4 0.00007 1.93751 82. RY ( 7) C 4 0.00003 1.61317 83. RY ( 8) C 4 0.00000 3.31612 84. RY ( 9) C 4 0.00000 2.32401 85. RY (10) C 4 0.00000 1.81274 86. RY ( 1) H 5 0.00131 0.62285 87. RY ( 1)Br 6 0.00130 0.53482 88. RY ( 2)Br 6 0.00115 0.56299 89. RY ( 3)Br 6 0.00067 0.53040 90. RY ( 4)Br 6 0.00011 0.52921 91. RY ( 5)Br 6 0.00002 0.68475 92. RY ( 6)Br 6 0.00002 2.06456 93. RY ( 7)Br 6 0.00001 2.05951 94. RY ( 8)Br 6 0.00000 2.73765 95. RY ( 9)Br 6 0.00000 6.48416 96. RY (10)Br 6 0.00000 17.19270 97. RY (11)Br 6 0.00000 50.62186 98. RY (12)Br 6 0.00000 4.19368 99. RY ( 1) H 7 0.00137 0.60669 100. RY ( 1) H 8 0.00136 0.61319 101. RY ( 1) H 9 0.00126 0.61960 102. RY ( 1) H 10 0.00090 0.65808 103. RY ( 1) H 11 0.00089 0.65750 104. RY ( 1) H 12 0.00089 0.66745 ------------------------------- Total Lewis 65.70878 ( 99.5588%) Valence non-Lewis 0.24960 ( 0.3782%) Rydberg non-Lewis 0.04161 ( 0.0631%) ------------------------------- Total unit 1 66.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 6 3 END BOND S 1 2 S 1 10 S 1 11 S 1 12 D 2 3 S 2 9 S 3 4 S 3 8 S 4 5 S 4 6 S 4 7 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C1 symmetry, 1 symmetry operator(s), 1 unique atom permutation(s) 1 initial TOPO matrices: NLS = 1; NBI = 0; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 1/1 0.05300724 1 1 0 26 0 2.000 1.128 2 21/41 0.04950853 21 66 0 0 0 0.129 0.072 QPNRT(21/41): D(0)=0.05300724; D(w)=0.04950853; dbmax=0.129; dbrms=0.072 Timing(sec): search=0.75; Gram matrix=0.04; minimize=0.00; other=0.13 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 ---- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 1 1 1 2. C 1 0 2 0 0 0 0 0 1 0 0 0 3. C 0 2 0 1 0 0 0 1 0 0 0 0 4. C 0 0 1 0 1 1 1 0 0 0 0 0 5. H 0 0 0 1 0 0 0 0 0 0 0 0 6. Br 0 0 0 1 0 3 0 0 0 0 0 0 7. H 0 0 0 1 0 0 0 0 0 0 0 0 8. H 0 0 1 0 0 0 0 0 0 0 0 0 9. H 0 1 0 0 0 0 0 0 0 0 0 0 10. H 1 0 0 0 0 0 0 0 0 0 0 0 11. H 1 0 0 0 0 0 0 0 0 0 0 0 12. H 1 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 67.17 2 6.40 ( C 2- C 3), C 3- C 4, ( C 4-Br 6), Br 6 3 4.90 ( C 2- C 3), C 3- C 4, ( C 4-Br 6), C 2 4 2.24 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 5 1.81 C 3- C 4, ( C 3- H 8), ( C 4- H 5), H 5 6 1.70 C 2- C 3, ( C 2- H 9), ( C 3- H 8), H 8 7 1.69 C 1- C 2, ( C 1- H 12), ( C 2- H 9), H 12 8 1.54 C 2- C 3, ( C 2- H 9), ( C 3- H 8), H 9 9 1.50 C 1- C 2, ( C 1- H 12), ( C 2- H 9), H 9 10 1.44 C 1- C 2, ( C 1- H 10), ( C 2- C 3), H 10 11 1.37 C 3- C 4, ( C 3- H 8), ( C 4- H 5), H 8 12 1.28 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 13 1.23 C 1- C 2, ( C 1- H 11), ( C 2- C 3), H 11 14 1.20 C 1- C 2, ( C 1- H 10), ( C 2- C 3), C 3 15 1.14 ( C 2- C 3), C 3- C 4, ( C 4- H 7), C 2 16 0.93 ( C 2- C 3), ( C 3- C 4), C 2, C 3 17 0.85 ( C 2- C 3), C 3- C 4, ( C 4- H 7), H 7 18 0.68 ( C 1- C 2), ( C 2- C 3), C 1, C 2 19 0.65 C 1- C 2, ( C 1- H 11), ( C 2- C 3), C 3 20 0.16 C 1- C 2, ( C 1- H 11), ( C 2- C 3), C 3 others 0.10 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0196 1.0367 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0367 0.0765 1.8708 0.0000 0.0000 0.0000 0.0000 0.0000 0.9356 c 0.9998 --- 1.8135 0.0000 0.0000 0.0000 0.0000 0.0000 0.7174 i 0.0370 --- 0.0573 0.0000 0.0000 0.0000 0.0000 0.0000 0.2182 3. C t 0.0000 1.8708 0.0303 1.1194 0.0000 0.0000 0.0000 0.9357 0.0000 c 0.0000 1.8135 --- 1.0518 0.0000 0.0000 0.0000 0.7077 0.0000 i 0.0000 0.0573 --- 0.0676 0.0000 0.0000 0.0000 0.2280 0.0000 4. C t 0.0000 0.0000 1.1194 0.0234 0.9681 0.8870 0.9800 0.0000 0.0000 c 0.0000 0.0000 1.0518 --- 0.7070 0.7758 0.7101 0.0000 0.0000 i 0.0000 0.0000 0.0676 --- 0.2611 0.1111 0.2700 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.9681 0.0181 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7070 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2611 --- 0.0000 0.0000 0.0000 0.0000 6. Br t 0.0000 0.0000 0.0000 0.8870 0.0000 3.0640 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7758 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1111 0.0000 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.9800 0.0000 0.0000 0.0085 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7101 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2700 0.0000 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.9357 0.0000 0.0000 0.0000 0.0000 0.0307 0.0000 c 0.0000 0.0000 0.7077 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.2280 0.0000 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.0000 0.9356 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0305 c 0.0000 0.7174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.2182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.9736 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7317 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2419 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.9796 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7364 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2433 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.9680 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7337 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2343 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 ---- ------ ------ ------ 1. C t 0.9736 0.9796 0.9680 c 0.7317 0.7364 0.7337 i 0.2419 0.2433 0.2343 2. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 6. Br t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 10. H t 0.0144 0.0000 0.0000 c --- 0.0000 0.0000 i --- 0.0000 0.0000 11. H t 0.0000 0.0123 0.0000 c 0.0000 --- 0.0000 i 0.0000 --- 0.0000 12. H t 0.0000 0.0000 0.0169 c 0.0000 0.0000 --- i 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9580 3.2015 0.7565 7.9552 2. C 3.8431 3.5307 0.3125 7.8393 3. C 3.9259 3.5730 0.3529 7.9124 4. C 3.9545 3.2447 0.7099 7.9559 5. H 0.9681 0.7070 0.2611 1.9725 6. Br 0.8870 0.7758 0.1111 7.9020 7. H 0.9800 0.7101 0.2700 1.9771 8. H 0.9357 0.7077 0.2280 1.9328 9. H 0.9356 0.7174 0.2182 1.9322 10. H 0.9736 0.7317 0.2419 1.9761 11. H 0.9796 0.7364 0.2433 1.9839 12. H 0.9680 0.7337 0.2343 1.9699 $NRTSTR STR ! Wgt=67.17%; rhoNL=0.29122; D(0)=0.05301 LONE 6 3 END BOND S 1 2 S 1 10 S 1 11 S 1 12 D 2 3 S 2 9 S 3 4 S 3 8 S 4 5 S 4 6 S 4 7 END END STR ! Wgt=6.40%; rhoNL=1.78824; D(0)=0.13116 LONE 6 4 END BOND S 1 2 S 1 10 S 1 11 S 1 12 S 2 3 S 2 9 D 3 4 S 3 8 S 4 5 S 4 7 END END STR ! Wgt=4.90%; rhoNL=1.99064; D(0)=0.13838 LONE 2 1 6 3 END BOND S 1 2 S 1 10 S 1 11 S 1 12 S 2 3 S 2 9 D 3 4 S 3 8 S 4 5 S 4 7 END END STR ! Wgt=2.24%; rhoNL=2.16535; D(0)=0.14433 LONE 4 1 6 3 END BOND S 1 10 S 1 11 S 1 12 T 2 3 S 2 9 S 3 8 S 4 5 S 4 6 S 4 7 END END STR ! Wgt=1.81%; rhoNL=2.17905; D(0)=0.14478 LONE 5 1 6 3 END BOND S 1 2 S 1 10 S 1 11 S 1 12 D 2 3 S 2 9 D 3 4 S 4 6 S 4 7 END END STR ! Wgt=1.70%; rhoNL=2.14181; D(0)=0.14354 LONE 6 3 8 1 END BOND S 1 2 S 1 10 S 1 11 S 1 12 T 2 3 S 3 4 S 4 5 S 4 6 S 4 7 END END STR ! Wgt=1.69%; rhoNL=2.17134; D(0)=0.14453 LONE 6 3 12 1 END BOND D 1 2 S 1 10 S 1 11 D 2 3 S 3 4 S 3 8 S 4 5 S 4 6 S 4 7 END END STR ! Wgt=1.54%; rhoNL=2.13257; D(0)=0.14323 LONE 6 3 9 1 END BOND S 1 2 S 1 10 S 1 11 S 1 12 T 2 3 S 3 4 S 4 5 S 4 6 S 4 7 END END STR ! Wgt=1.50%; rhoNL=2.16057; D(0)=0.14417 LONE 6 3 9 1 END BOND D 1 2 S 1 10 S 1 11 D 2 3 S 3 4 S 3 8 S 4 5 S 4 6 S 4 7 END END STR ! Wgt=1.44%; rhoNL=2.12543; D(0)=0.14299 LONE 6 3 10 1 END BOND D 1 2 S 1 11 S 1 12 S 2 3 S 2 9 S 3 4 S 3 8 S 4 5 S 4 6 S 4 7 END END STR ! Wgt=1.37%; rhoNL=2.15321; D(0)=0.14392 LONE 6 3 8 1 END BOND S 1 2 S 1 10 S 1 11 S 1 12 D 2 3 S 2 9 D 3 4 S 4 6 S 4 7 END END STR ! Wgt=1.28%; rhoNL=2.19025; D(0)=0.14515 LONE 1 1 6 3 END BOND S 1 10 S 1 11 S 1 12 T 2 3 S 2 9 S 3 8 S 4 5 S 4 6 S 4 7 END END STR ! Wgt=1.23%; rhoNL=2.13395; D(0)=0.14328 LONE 6 3 11 1 END BOND D 1 2 S 1 10 S 1 12 S 2 3 S 2 9 S 3 4 S 3 8 S 4 5 S 4 6 S 4 7 END END STR ! Wgt=1.20%; rhoNL=1.83302; D(0)=0.13280 LONE 3 1 6 3 END BOND D 1 2 S 1 11 S 1 12 S 2 3 S 2 9 S 3 4 S 3 8 S 4 5 S 4 6 S 4 7 END END STR ! Wgt=1.14%; rhoNL=1.92649; D(0)=0.13614 LONE 2 1 6 3 END BOND S 1 2 S 1 10 S 1 11 S 1 12 S 2 3 S 2 9 D 3 4 S 3 8 S 4 5 S 4 6 END END $END NBO analysis completed in 1.32 CPU seconds (1 wall second) Maximum scratch memory used by NBO was 52287668 words (398.92 MB) Maximum scratch memory used by G16NBO was 25249 words (0.19 MB) Opening RunExU unformatted file "/scratch/webmo-13362/556432/Gau-25535.EUF" Read unf file /scratch/webmo-13362/556432/Gau-25535.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C4H7Br E 1-bromo-2-butene in acetonitrile NAtoms= 12 NBasis= 104 NBsUse= 104 ICharg= 0 Multip= 1 NE= 66 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 12 LenBuf= 4000 NRI=1 N= 12 Recovered energy= -2728.33576369 dipole= 1.249810724936 0.565587816117 -0.037891459495 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C4H7Br1\BESSELMAN\26-Dec-2020\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent= Acetonitrile) Geom=Connectivity\\C4H7Br E 1-bromo-2-butene in acetonit rile\\0,1\C\C,1,1.498889573\C,2,1.339472589,1,125.101636\C,3,1.4805685 87,2,123.2411449,1,177.9871452,0\H,4,1.088588955,3,113.5732099,2,-4.65 741784,0\Br,4,2.033584394,3,111.1859281,2,112.3758999,0\H,4,1.08897409 9,3,113.8588645,2,-132.7947453,0\H,3,1.089345043,4,116.5659412,5,174.2 319639,0\H,2,1.09125964,1,116.2140068,3,179.6012315,0\H,1,1.098195703, 2,110.7333973,3,121.4451946,0\H,1,1.097985142,2,110.9335236,3,-120.576 0496,0\H,1,1.09461853,2,111.7995907,3,0.49329997,0\\Version=ES64L-G16R evC.01\State=1-A\HF=-2728.3357637\RMSD=4.565e-09\Dipole=-0.5391937,0.9 625042,-0.8162156\Quadrupole=0.4549071,-0.898576,0.4436689,-0.1909963, 0.4443606,0.574896\PG=C01 [X(C4H7Br1)]\\@ The archive entry for this job was punched. MOM AND DAD WENT TO ALPHA CENTAURI AND ALL I GOT WAS THIS DUMB T-SHIRT. Job cpu time: 0 days 0 hours 2 minutes 20.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 12.5 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 26 11:42:49 2020.