Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5320. 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. 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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: EM64W-G09RevD.01 13-Apr-2013 10-May-2018 ****************************************** %chk=H:\3rd year lab\hjw_BBr3_optimise_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------------- BH3 frequency and MOs --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. Br 0. 2.02 0. Br 1.74937 -1.01 0. Br -1.74937 -1.01 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 35 0 0.000000 2.020000 0.000000 3 35 0 1.749371 -1.010000 0.000000 4 35 0 -1.749371 -1.010000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 2.020000 0.000000 3 Br 2.020000 3.498743 0.000000 4 Br 2.020000 3.498743 3.498742 0.000000 Stoichiometry BBr3 Framework group D3H[O(B),3C2(Br)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 35 0 0.000000 2.020000 0.000000 3 35 0 -1.749372 -1.010000 0.000000 4 35 0 1.749372 -1.010000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0462733 1.0462733 0.5231367 Standard basis: 6-31G(d,p) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 31 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 31 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 105 basis functions, 277 primitive gaussians, 105 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 693.3693385387 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 105 RedAO= T EigKep= 7.39D-04 NBF= 46 11 31 17 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 46 11 31 17 ExpMin= 1.27D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (A2') (A2") (E") (E") (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') (A2') (E") (E") (A2") (E') (E') (E') (E') (A1') (E') (E') (A2") (A2') (E") (E") (E') (E') (A1") (A1') (E") (E") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A1') (E') (E') (E') (E') (E") (E") (A1') (A2") (E") (E") (E') (E') (A2') (A1") (A1') (A2") (E') (E') (E") (E") (E') (E') (A2') (A1') (A2") (A1') (E') (E') (E') (E') (E") (E") (A1') (E') (E') (E') (E') (A1') (A1') (A1') (E') (E') (A1') (E') (E') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=19635734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7740.06224413 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0062 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 105 NBasis= 105 NAE= 55 NBE= 55 NFC= 0 NFV= 0 NROrb= 105 NOA= 55 NOB= 55 NVA= 50 NVB= 50 **** Warning!!: The largest alpha MO coefficient is 0.16108362D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=19584525. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 3.06D-14 1.11D-08 XBig12= 9.39D+01 6.12D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 3.06D-14 1.11D-08 XBig12= 9.23D+00 8.44D-01. 9 vectors produced by pass 2 Test12= 3.06D-14 1.11D-08 XBig12= 7.85D-01 2.80D-01. 9 vectors produced by pass 3 Test12= 3.06D-14 1.11D-08 XBig12= 1.81D-02 3.44D-02. 9 vectors produced by pass 4 Test12= 3.06D-14 1.11D-08 XBig12= 2.12D-04 3.36D-03. 8 vectors produced by pass 5 Test12= 3.06D-14 1.11D-08 XBig12= 1.46D-06 3.34D-04. 8 vectors produced by pass 6 Test12= 3.06D-14 1.11D-08 XBig12= 1.68D-09 1.32D-05. 3 vectors produced by pass 7 Test12= 3.06D-14 1.11D-08 XBig12= 3.35D-12 4.87D-07. 3 vectors produced by pass 8 Test12= 3.06D-14 1.11D-08 XBig12= 7.73D-15 2.63D-08. InvSVY: IOpt=1 It= 1 EMax= 4.84D-16 Solved reduced A of dimension 67 with 9 vectors. Isotropic polarizability for W= 0.000000 65.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (A2") (E") (E") (A2') (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') (E") (E") (A2") (A2') (E') (E') (E') (E') (A1') (A2") (E") (E") (E') (E') (A2') (A1") (E") (E") (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A1') (E') (E') (E') (E') (A2") (E") (E") (A1') (A1') (E") (E") (E') (E') (A2') (A1") (A2") (E') (E') (E") (E") (E') (E') (A2') (A1') (A2") (A1') (E') (E') (E') (E') (E") (E") (A1') (E') (E') (E') (E') (A1') (A1') (A1') (E') (E') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -482.93484-482.93484-482.93477 -61.89749 -61.89749 Alpha occ. eigenvalues -- -61.89676 -56.41731 -56.41731 -56.41698 -56.41462 Alpha occ. eigenvalues -- -56.41462 -56.41462 -56.41419 -56.41396 -56.41396 Alpha occ. eigenvalues -- -8.60851 -8.60851 -8.60828 -6.93130 -6.56007 Alpha occ. eigenvalues -- -6.56007 -6.56005 -6.55166 -6.55166 -6.55166 Alpha occ. eigenvalues -- -6.54947 -6.54946 -6.54946 -2.67625 -2.67625 Alpha occ. eigenvalues -- -2.67624 -2.67427 -2.67426 -2.67426 -2.67253 Alpha occ. eigenvalues -- -2.67253 -2.67253 -2.66581 -2.66581 -2.66581 Alpha occ. eigenvalues -- -2.66571 -2.66571 -2.66571 -0.81235 -0.78012 Alpha occ. eigenvalues -- -0.78012 -0.50326 -0.40873 -0.40873 -0.35887 Alpha occ. eigenvalues -- -0.31764 -0.31764 -0.31370 -0.31370 -0.29397 Alpha virt. eigenvalues -- -0.09137 -0.04373 0.04444 0.04444 0.19990 Alpha virt. eigenvalues -- 0.25581 0.25581 0.34112 0.34112 0.39570 Alpha virt. eigenvalues -- 0.40160 0.40160 0.40887 0.42611 0.44005 Alpha virt. eigenvalues -- 0.44005 0.44034 0.44034 0.44055 0.46078 Alpha virt. eigenvalues -- 0.46217 0.46831 0.46831 0.51963 0.51963 Alpha virt. eigenvalues -- 0.55583 0.55583 0.64890 0.67505 0.70534 Alpha virt. eigenvalues -- 0.76301 0.81489 0.81489 0.93727 0.93727 Alpha virt. eigenvalues -- 1.34101 1.34101 1.51913 1.55845 1.55845 Alpha virt. eigenvalues -- 1.62245 1.62245 1.63765 3.29377 8.57440 Alpha virt. eigenvalues -- 8.60904 8.60904 72.45931 73.37724 73.37724 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A1')--O (E')--O (E')--O Eigenvalues -- -482.93484-482.93484-482.93477 -61.89749 -61.89749 1 1 B 1S 0.00000 0.00000 -0.00006 0.00000 0.00000 2 2S 0.00000 0.00000 -0.00037 0.00000 0.00000 3 2PX 0.00044 0.00000 0.00000 0.00383 0.00000 4 2PY 0.00000 -0.00044 0.00000 0.00000 -0.00383 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00201 0.00000 0.00000 7 3PX -0.00177 0.00000 0.00000 -0.01545 0.00000 8 3PY 0.00000 0.00177 0.00000 0.00000 0.01545 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00002 -0.00028 0.00000 0.00024 11 4YY 0.00000 -0.00002 -0.00028 0.00000 -0.00024 12 4ZZ 0.00000 0.00000 -0.00011 0.00000 0.00000 13 4XY -0.00003 0.00000 0.00000 -0.00028 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 Br 1S 0.00000 0.81223 0.57432 0.00000 -0.34421 17 2S 0.00000 0.02611 0.01836 0.00000 0.95214 18 3S 0.00000 -0.03454 -0.02411 0.00000 -0.22535 19 4S 0.00000 -0.03472 -0.02418 0.00000 -0.32477 20 5S 0.00000 -0.01903 -0.01399 0.00000 -0.16508 21 6S 0.00000 -0.01751 -0.01029 0.00000 -0.15236 22 7PX 0.00000 0.00000 0.00000 0.00001 0.00000 23 7PY 0.00000 -0.00002 -0.00001 0.00000 -0.00065 24 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 8PX -0.00001 0.00000 0.00000 -0.00011 0.00000 26 8PY 0.00000 0.00006 0.00003 0.00000 0.00046 27 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 9PX 0.00007 0.00000 0.00000 0.00058 0.00000 29 9PY 0.00000 -0.00031 -0.00008 0.00000 -0.00272 30 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10PX 0.00006 0.00000 0.00000 0.00052 0.00000 32 10PY 0.00000 0.00124 0.00030 0.00000 0.01080 33 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 11XX 0.00000 0.03304 0.02300 0.00000 0.29155 35 11YY 0.00000 0.03307 0.02300 0.00000 0.29185 36 11ZZ 0.00000 0.03302 0.02301 0.00000 0.29145 37 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 38 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 12XX 0.00000 0.00886 0.00580 0.00000 0.07690 41 12YY 0.00000 0.00859 0.00575 0.00000 0.07457 42 12ZZ 0.00000 0.00894 0.00572 0.00000 0.07762 43 12XY -0.00004 0.00000 0.00000 -0.00034 0.00000 44 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3 Br 1S 0.70342 -0.40612 0.57432 -0.29810 0.17211 47 2S 0.02261 -0.01305 0.01836 0.82458 -0.47607 48 3S -0.02991 0.01727 -0.02411 -0.19516 0.11268 49 4S -0.03006 0.01736 -0.02418 -0.28126 0.16239 50 5S -0.01648 0.00951 -0.01399 -0.14297 0.08254 51 6S -0.01517 0.00876 -0.01029 -0.13195 0.07618 52 7PX 0.00002 -0.00001 0.00001 0.00049 -0.00028 53 7PY 0.00001 -0.00001 0.00000 0.00028 -0.00017 54 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 8PX -0.00005 0.00002 -0.00002 -0.00037 0.00015 56 8PY -0.00002 0.00002 -0.00001 -0.00015 0.00020 57 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 9PX 0.00025 -0.00011 0.00007 0.00218 -0.00093 59 9PY 0.00011 -0.00013 0.00004 0.00093 -0.00111 60 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10PX -0.00091 0.00056 -0.00026 -0.00797 0.00491 62 10PY -0.00056 0.00027 -0.00015 -0.00491 0.00231 63 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 11XX 0.02863 -0.01653 0.02300 0.25268 -0.14589 65 11YY 0.02862 -0.01652 0.02300 0.25255 -0.14581 66 11ZZ 0.02860 -0.01651 0.02301 0.25240 -0.14572 67 11XY 0.00001 -0.00001 0.00000 0.00013 -0.00007 68 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12XX 0.00751 -0.00431 0.00577 0.06521 -0.03735 71 12YY 0.00760 -0.00442 0.00579 0.06596 -0.03838 72 12ZZ 0.00774 -0.00447 0.00572 0.06722 -0.03881 73 12XY -0.00012 0.00005 -0.00002 -0.00110 0.00043 74 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4 Br 1S -0.70342 -0.40612 0.57432 0.29810 0.17211 77 2S -0.02261 -0.01305 0.01836 -0.82458 -0.47607 78 3S 0.02991 0.01727 -0.02411 0.19516 0.11268 79 4S 0.03006 0.01736 -0.02418 0.28126 0.16239 80 5S 0.01648 0.00951 -0.01399 0.14297 0.08254 81 6S 0.01517 0.00876 -0.01029 0.13195 0.07618 82 7PX 0.00002 0.00001 -0.00001 0.00049 0.00028 83 7PY -0.00001 -0.00001 0.00000 -0.00028 -0.00017 84 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 8PX -0.00005 -0.00002 0.00002 -0.00037 -0.00015 86 8PY 0.00002 0.00002 -0.00001 0.00015 0.00020 87 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 9PX 0.00025 0.00011 -0.00007 0.00218 0.00093 89 9PY -0.00011 -0.00013 0.00004 -0.00093 -0.00111 90 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 10PX -0.00091 -0.00056 0.00026 -0.00797 -0.00491 92 10PY 0.00056 0.00027 -0.00015 0.00491 0.00231 93 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 11XX -0.02863 -0.01653 0.02300 -0.25268 -0.14589 95 11YY -0.02862 -0.01652 0.02300 -0.25255 -0.14581 96 11ZZ -0.02860 -0.01651 0.02301 -0.25240 -0.14572 97 11XY 0.00001 0.00001 0.00000 0.00013 0.00007 98 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 12XX -0.00751 -0.00431 0.00577 -0.06521 -0.03735 101 12YY -0.00760 -0.00442 0.00579 -0.06596 -0.03838 102 12ZZ -0.00774 -0.00447 0.00572 -0.06722 -0.03881 103 12XY -0.00012 -0.00005 0.00002 -0.00110 -0.00043 104 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1')--O (E')--O (E')--O (A1')--O (A2")--O Eigenvalues -- -61.89676 -56.41731 -56.41731 -56.41698 -56.41462 1 1 B 1S -0.00052 0.00000 0.00000 -0.00014 0.00000 2 2S -0.00322 0.00000 0.00000 0.00370 0.00000 3 2PX 0.00000 -0.00066 0.00000 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0.00006 0.00000 0.00000 0.00000 82 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 86 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 87 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 9PX -0.00001 0.00000 0.00000 0.00000 0.00000 89 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 9PZ 0.00000 0.00000 0.00000 0.00001 0.00000 91 10PX -0.00026 -0.00014 0.00000 0.00000 0.00000 92 10PY 0.00000 0.00000 0.00010 0.00000 0.00000 93 10PZ 0.00000 0.00000 0.00000 0.00012 0.00000 94 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 95 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 96 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 98 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 12XX -0.00001 -0.00001 0.00000 0.00000 0.00000 101 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 12XZ 0.00000 0.00000 0.00000 0.00001 0.00000 105 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 4 Br 1S 2.39683 77 2S -0.50313 4.73007 78 3S 0.07131 -1.85380 1.97415 79 4S 0.06058 -1.78354 2.60797 4.46733 80 5S 0.00398 -0.09985 0.05408 0.01452 1.00038 81 6S 0.00185 -0.05070 0.04836 0.08083 0.58739 82 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 86 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 87 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 92 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 93 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 11XX -0.00957 0.57913 -0.70960 -1.20941 -0.10396 95 11YY -0.00957 0.57927 -0.70996 -1.21059 -0.09800 96 11ZZ -0.00957 0.57925 -0.71029 -1.21049 -0.09532 97 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 98 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 12XX 0.00000 0.00156 -0.00881 -0.04596 -0.01665 101 12YY -0.00001 0.00156 -0.00872 -0.04532 -0.02330 102 12ZZ -0.00001 0.00157 -0.00877 -0.04555 -0.02439 103 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 6S 0.53948 82 7PX 0.00000 2.30081 83 7PY 0.00000 0.00000 2.30448 84 7PZ 0.00000 0.00000 0.00000 2.30476 85 8PX 0.00000 -0.30597 0.00000 0.00000 2.43102 86 8PY 0.00000 0.00000 -0.30995 0.00000 0.00000 87 8PZ 0.00000 0.00000 0.00000 -0.31020 0.00000 88 9PX 0.00000 0.00126 0.00000 0.00000 -0.09963 89 9PY 0.00000 0.00000 0.00186 0.00000 0.00000 90 9PZ 0.00000 0.00000 0.00000 0.00190 0.00000 91 10PX 0.00000 0.00069 0.00000 0.00000 -0.02826 92 10PY 0.00000 0.00000 0.00082 0.00000 0.00000 93 10PZ 0.00000 0.00000 0.00000 0.00084 0.00000 94 11XX -0.06138 0.00000 0.00000 0.00000 0.00000 95 11YY -0.07054 0.00000 0.00000 0.00000 0.00000 96 11ZZ -0.07537 0.00000 0.00000 0.00000 0.00000 97 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 98 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 12XX -0.04324 0.00000 0.00000 0.00000 0.00000 101 12YY -0.04254 0.00000 0.00000 0.00000 0.00000 102 12ZZ -0.04073 0.00000 0.00000 0.00000 0.00000 103 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 8PY 2.46441 87 8PZ 0.00000 2.46591 88 9PX 0.00000 0.00000 0.59178 89 9PY -0.12244 0.00000 0.00000 0.70252 90 9PZ 0.00000 -0.12296 0.00000 0.00000 0.70122 91 10PX 0.00000 0.00000 0.27814 0.00000 0.00000 92 10PY -0.03643 0.00000 0.00000 0.36822 0.00000 93 10PZ 0.00000 -0.03814 0.00000 0.00000 0.38652 94 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 95 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 96 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 98 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 10PX 0.30942 92 10PY 0.00000 0.44830 93 10PZ 0.00000 0.00000 0.48990 94 11XX 0.00000 0.00000 0.00000 2.68753 95 11YY 0.00000 0.00000 0.00000 -0.09513 2.68855 96 11ZZ 0.00000 0.00000 0.00000 -0.09513 -0.09506 97 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 98 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 12XX 0.00000 0.00000 0.00000 0.04713 0.01179 101 12YY 0.00000 0.00000 0.00000 0.01134 0.04796 102 12ZZ 0.00000 0.00000 0.00000 0.01147 0.01193 103 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 11ZZ 2.68936 97 11XY 0.00000 1.98250 98 11XZ 0.00000 0.00000 1.98252 99 11YZ 0.00000 0.00000 0.00000 1.98281 100 12XX 0.01203 0.00000 0.00000 0.00000 0.06601 101 12YY 0.01203 0.00000 0.00000 0.00000 0.01958 102 12ZZ 0.04860 0.00000 0.00000 0.00000 0.01951 103 12XY 0.00000 0.00848 0.00000 0.00000 0.00000 104 12XZ 0.00000 0.00000 0.00831 0.00000 0.00000 105 12YZ 0.00000 0.00000 0.00000 0.00816 0.00000 101 102 103 104 105 101 12YY 0.06069 102 12ZZ 0.01952 0.06060 103 12XY 0.00000 0.00000 0.00430 104 12XZ 0.00000 0.00000 0.00000 0.00243 105 12YZ 0.00000 0.00000 0.00000 0.00000 0.00143 Gross orbital populations: 1 1 1 B 1S 1.99153 2 2S 0.57820 3 2PX 0.49082 4 2PY 0.49082 5 2PZ 0.21612 6 3S 0.38511 7 3PX 0.11433 8 3PY 0.11433 9 3PZ 0.19625 10 4XX 0.02660 11 4YY 0.02660 12 4ZZ -0.01208 13 4XY 0.01932 14 4XZ 0.00698 15 4YZ 0.00698 16 2 Br 1S 2.00261 17 2S 2.18368 18 3S 0.74245 19 4S 1.67150 20 5S 1.19237 21 6S 0.81053 22 7PX 1.99743 23 7PY 1.99666 24 7PZ 1.99731 25 8PX 1.99418 26 8PY 1.99163 27 8PZ 1.99364 28 9PX 1.04965 29 9PY 0.79809 30 9PZ 0.98517 31 10PX 0.89821 32 10PY 0.54604 33 10PZ 0.87590 34 11XX 1.05528 35 11YY 1.05394 36 11ZZ 1.05544 37 11XY 1.99055 38 11XZ 1.99104 39 11YZ 1.99065 40 12XX 0.05136 41 12YY 0.10505 42 12ZZ 0.05588 43 12XY 0.01563 44 12XZ 0.00911 45 12YZ 0.01506 46 3 Br 1S 2.00261 47 2S 2.18368 48 3S 0.74245 49 4S 1.67150 50 5S 1.19237 51 6S 0.81053 52 7PX 1.99685 53 7PY 1.99724 54 7PZ 1.99731 55 8PX 1.99227 56 8PY 1.99354 57 8PZ 1.99364 58 9PX 0.86098 59 9PY 0.98676 60 9PZ 0.98517 61 10PX 0.63408 62 10PY 0.81016 63 10PZ 0.87590 64 11XX 1.05427 65 11YY 1.05494 66 11ZZ 1.05544 67 11XY 1.99056 68 11XZ 1.99075 69 11YZ 1.99094 70 12XX 0.08791 71 12YY 0.06106 72 12ZZ 0.05588 73 12XY 0.02306 74 12XZ 0.01358 75 12YZ 0.01060 76 4 Br 1S 2.00261 77 2S 2.18368 78 3S 0.74245 79 4S 1.67150 80 5S 1.19237 81 6S 0.81053 82 7PX 1.99685 83 7PY 1.99724 84 7PZ 1.99731 85 8PX 1.99227 86 8PY 1.99354 87 8PZ 1.99364 88 9PX 0.86098 89 9PY 0.98676 90 9PZ 0.98517 91 10PX 0.63408 92 10PY 0.81016 93 10PZ 0.87590 94 11XX 1.05427 95 11YY 1.05494 96 11ZZ 1.05544 97 11XY 1.99056 98 11XZ 1.99075 99 11YZ 1.99094 100 12XX 0.08791 101 12YY 0.06106 102 12ZZ 0.05588 103 12XY 0.02306 104 12XZ 0.01358 105 12YZ 0.01060 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.604603 0.349098 0.349098 0.349098 2 Br 0.349098 34.858236 -0.045649 -0.045649 3 Br 0.349098 -0.045649 34.858236 -0.045649 4 Br 0.349098 -0.045649 -0.045649 34.858236 Mulliken charges: 1 1 B 0.348104 2 Br -0.116035 3 Br -0.116035 4 Br -0.116035 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.348104 2 Br -0.116035 3 Br -0.116035 4 Br -0.116035 APT charges: 1 1 B 1.226271 2 Br -0.408703 3 Br -0.408744 4 Br -0.408744 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 B 1.226271 2 Br -0.408703 3 Br -0.408744 4 Br -0.408744 Electronic spatial extent (au): = 1662.2122 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.1226 YY= -59.1226 ZZ= -59.5919 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1564 YY= 0.1564 ZZ= -0.3128 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 7.6355 ZZZ= 0.0000 XYY= 0.0000 XXY= -7.6355 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -688.0390 YYYY= -688.0390 ZZZZ= -67.4587 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -229.3463 XXZZ= -132.7760 YYZZ= -132.7760 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.933693385387D+02 E-N=-1.984347134034D+04 KE= 7.692356122409D+03 Symmetry A1 KE= 4.047051725751D+03 Symmetry A2 KE= 4.199828724561D+02 Symmetry B1 KE= 2.514897057204D+03 Symmetry B2 KE= 7.104244669979D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -482.934843 583.645015 2 (E')--O -482.934843 583.645015 3 (A1')--O -482.934768 583.622888 4 (E')--O -61.897494 119.578516 5 (E')--O -61.897494 119.578516 6 (A1')--O -61.896763 119.621295 7 (E')--O -56.417311 117.123558 8 (E')--O -56.417311 117.123558 9 (A1')--O -56.416979 117.137209 10 (A2")--O -56.414623 117.147501 11 (E")--O -56.414620 117.147668 12 (E")--O -56.414620 117.147668 13 (A2')--O -56.414192 117.140684 14 (E')--O -56.413957 117.150269 15 (E')--O -56.413957 117.150269 16 (E')--O -8.608507 27.619717 17 (E')--O -8.608507 27.619717 18 (A1')--O -8.608281 27.626171 19 (A1')--O -6.931297 10.811856 20 (E')--O -6.560065 26.129986 21 (E')--O -6.560065 26.129986 22 (A1')--O -6.560045 26.135920 23 (E")--O -6.551658 26.148882 24 (E")--O -6.551658 26.148882 25 (A2")--O -6.551657 26.148868 26 (A2')--O -6.549473 26.147190 27 (E')--O -6.549458 26.151357 28 (E')--O -6.549458 26.151357 29 (E')--O -2.676252 21.387181 30 (E')--O -2.676252 21.387181 31 (A1')--O -2.676243 21.387953 32 (A2")--O -2.674266 21.394747 33 (E")--O -2.674260 21.398625 34 (E")--O -2.674260 21.398625 35 (E')--O -2.672529 21.394257 36 (E')--O -2.672529 21.394257 37 (A2')--O -2.672527 21.397771 38 (A1")--O -2.665811 21.405039 39 (E")--O -2.665807 21.405266 40 (E")--O -2.665807 21.405266 41 (E')--O -2.665710 21.404987 42 (E')--O -2.665710 21.404987 43 (A1')--O -2.665708 21.404750 44 (A1')--O -0.812353 3.354507 45 (E')--O -0.780123 3.833723 46 (E')--O -0.780123 3.833723 47 (A1')--O -0.503257 2.327174 48 (E')--O -0.408726 2.190159 49 (E')--O -0.408726 2.190159 50 (A2")--O -0.358869 1.934720 51 (E')--O -0.317639 2.487415 52 (E')--O -0.317639 2.487415 53 (E")--O -0.313698 2.485956 54 (E")--O -0.313698 2.485956 55 (A2')--O -0.293965 2.666745 56 (A2")--V -0.091371 1.480319 57 (A1')--V -0.043728 2.734985 58 (E')--V 0.044437 1.989021 59 (E')--V 0.044437 1.989021 60 (A1')--V 0.199895 1.407066 61 (E')--V 0.255814 1.605856 62 (E')--V 0.255814 1.605856 63 (E')--V 0.341124 1.987280 64 (E')--V 0.341124 1.987280 65 (A2")--V 0.395704 1.931879 66 (E")--V 0.401595 2.004530 67 (E")--V 0.401595 2.004530 68 (A1')--V 0.408874 1.888967 69 (A1')--V 0.426110 3.107304 70 (E")--V 0.440053 2.252784 71 (E")--V 0.440053 2.252784 72 (E')--V 0.440344 2.527489 73 (E')--V 0.440344 2.527489 74 (A2')--V 0.440552 2.406014 75 (A1")--V 0.460780 2.103652 76 (A2")--V 0.462169 2.920574 77 (E')--V 0.468310 3.049875 78 (E')--V 0.468310 3.049875 79 (E")--V 0.519633 3.285178 80 (E")--V 0.519633 3.285178 81 (E')--V 0.555829 2.925981 82 (E')--V 0.555829 2.925981 83 (A2')--V 0.648900 3.278380 84 (A1')--V 0.675052 1.699694 85 (A2")--V 0.705342 2.460499 86 (A1')--V 0.763007 2.790096 87 (E')--V 0.814890 2.754890 88 (E')--V 0.814890 2.754890 89 (E')--V 0.937267 2.843507 90 (E')--V 0.937267 2.843507 91 (E")--V 1.341007 2.398812 92 (E")--V 1.341007 2.398812 93 (A1')--V 1.519126 5.626397 94 (E')--V 1.558453 5.220672 95 (E')--V 1.558453 5.220672 96 (E')--V 1.622448 4.174562 97 (E')--V 1.622448 4.174562 98 (A1')--V 1.637647 3.744872 99 (A1')--V 3.293774 7.820527 100 (A1')--V 8.574399 33.218294 101 (E')--V 8.609038 33.364061 102 (E')--V 8.609038 33.364061 103 (A1')--V 72.459309 334.659729 104 (E')--V 73.377244 338.286509 105 (E')--V 73.377244 338.286509 Total kinetic energy from orbitals= 7.692356122409D+03 Exact polarizability: 79.655 0.000 79.657 0.000 0.000 37.390 Approx polarizability: 132.444 0.000 132.444 0.000 0.000 62.445 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: BH3 frequency and MOs Storage needed: 33759 in NPA, 44461 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99986 -6.90105 2 B 1 S Val( 2S) 0.94575 -0.33534 3 B 1 S Ryd( 3S) 0.00293 0.53997 4 B 1 S Ryd( 4S) 0.00001 3.27867 5 B 1 px Val( 2p) 0.69675 -0.17105 6 B 1 px Ryd( 3p) 0.01691 0.45498 7 B 1 py Val( 2p) 0.69675 -0.17105 8 B 1 py Ryd( 3p) 0.01691 0.45498 9 B 1 pz Val( 2p) 0.47446 -0.14541 10 B 1 pz Ryd( 3p) 0.00171 0.41086 11 B 1 dxy Ryd( 3d) 0.00318 1.48682 12 B 1 dxz Ryd( 3d) 0.00138 1.27050 13 B 1 dyz Ryd( 3d) 0.00138 1.27050 14 B 1 dx2y2 Ryd( 3d) 0.00318 1.48682 15 B 1 dz2 Ryd( 3d) 0.00120 1.46723 16 Br 2 S Cor( 1S) 2.00000 -476.77911 17 Br 2 S Cor( 2S) 1.99995 -64.00156 18 Br 2 S Cor( 3S) 1.99966 -12.14980 19 Br 2 S Val( 4S) 1.85730 -1.16387 20 Br 2 S Ryd( 5S) 0.00134 0.40493 21 Br 2 S Ryd( 6S) 0.00010 1.73430 22 Br 2 S Ryd( 8S) 0.00000 52.33427 23 Br 2 S Ryd( 7S) 0.00000 28.13100 24 Br 2 px Cor( 2p) 2.00000 -56.40770 25 Br 2 px Cor( 3p) 1.99998 -6.54821 26 Br 2 px Val( 4p) 1.94116 -0.31138 27 Br 2 px Ryd( 5p) 0.00054 0.53977 28 Br 2 py Cor( 2p) 1.99999 -56.41042 29 Br 2 py Cor( 3p) 1.99972 -6.55616 30 Br 2 py Val( 4p) 1.40016 -0.29918 31 Br 2 py Ryd( 5p) 0.00161 0.88232 32 Br 2 pz Cor( 2p) 2.00000 -56.40829 33 Br 2 pz Cor( 3p) 1.99997 -6.55042 34 Br 2 pz Val( 4p) 1.83816 -0.31310 35 Br 2 pz Ryd( 5p) 0.00046 0.50780 36 Br 2 dxy Cor( 3d) 1.99994 -2.67243 37 Br 2 dxy Ryd( 4d) 0.00088 0.76688 38 Br 2 dxz Cor( 3d) 2.00000 -2.66581 39 Br 2 dxz Ryd( 4d) 0.00006 0.45309 40 Br 2 dyz Cor( 3d) 1.99994 -2.67417 41 Br 2 dyz Ryd( 4d) 0.00177 0.52605 42 Br 2 dx2y2 Cor( 3d) 1.99990 -2.67249 43 Br 2 dx2y2 Ryd( 4d) 0.00264 1.04991 44 Br 2 dz2 Cor( 3d) 1.99997 -2.66920 45 Br 2 dz2 Ryd( 4d) 0.00068 0.70521 46 Br 3 S Cor( 1S) 2.00000 -476.77911 47 Br 3 S Cor( 2S) 1.99995 -64.00156 48 Br 3 S Cor( 3S) 1.99966 -12.14980 49 Br 3 S Val( 4S) 1.85730 -1.16387 50 Br 3 S Ryd( 5S) 0.00134 0.40493 51 Br 3 S Ryd( 6S) 0.00010 1.73430 52 Br 3 S Ryd( 8S) 0.00000 52.33427 53 Br 3 S Ryd( 7S) 0.00000 28.13100 54 Br 3 px Cor( 2p) 1.99999 -56.40974 55 Br 3 px Cor( 3p) 1.99978 -6.55417 56 Br 3 px Val( 4p) 1.53541 -0.30223 57 Br 3 px Ryd( 5p) 0.00135 0.79669 58 Br 3 py Cor( 2p) 2.00000 -56.40838 59 Br 3 py Cor( 3p) 1.99992 -6.55020 60 Br 3 py Val( 4p) 1.80591 -0.30833 61 Br 3 py Ryd( 5p) 0.00081 0.62541 62 Br 3 pz Cor( 2p) 2.00000 -56.40829 63 Br 3 pz Cor( 3p) 1.99997 -6.55042 64 Br 3 pz Val( 4p) 1.83816 -0.31310 65 Br 3 pz Ryd( 5p) 0.00046 0.50780 66 Br 3 dxy Cor( 3d) 1.99991 -2.67247 67 Br 3 dxy Ryd( 4d) 0.00220 0.97916 68 Br 3 dxz Cor( 3d) 1.99995 -2.67208 69 Br 3 dxz Ryd( 4d) 0.00134 0.50781 70 Br 3 dyz Cor( 3d) 1.99998 -2.66790 71 Br 3 dyz Ryd( 4d) 0.00049 0.47133 72 Br 3 dx2y2 Cor( 3d) 1.99993 -2.67244 73 Br 3 dx2y2 Ryd( 4d) 0.00132 0.83764 74 Br 3 dz2 Cor( 3d) 1.99997 -2.66920 75 Br 3 dz2 Ryd( 4d) 0.00068 0.70521 76 Br 4 S Cor( 1S) 2.00000 -476.77911 77 Br 4 S Cor( 2S) 1.99995 -64.00156 78 Br 4 S Cor( 3S) 1.99966 -12.14980 79 Br 4 S Val( 4S) 1.85730 -1.16387 80 Br 4 S Ryd( 5S) 0.00134 0.40493 81 Br 4 S Ryd( 6S) 0.00010 1.73430 82 Br 4 S Ryd( 8S) 0.00000 52.33427 83 Br 4 S Ryd( 7S) 0.00000 28.13100 84 Br 4 px Cor( 2p) 1.99999 -56.40974 85 Br 4 px Cor( 3p) 1.99978 -6.55417 86 Br 4 px Val( 4p) 1.53541 -0.30223 87 Br 4 px Ryd( 5p) 0.00135 0.79669 88 Br 4 py Cor( 2p) 2.00000 -56.40838 89 Br 4 py Cor( 3p) 1.99992 -6.55020 90 Br 4 py Val( 4p) 1.80591 -0.30833 91 Br 4 py Ryd( 5p) 0.00081 0.62541 92 Br 4 pz Cor( 2p) 2.00000 -56.40829 93 Br 4 pz Cor( 3p) 1.99997 -6.55042 94 Br 4 pz Val( 4p) 1.83816 -0.31310 95 Br 4 pz Ryd( 5p) 0.00046 0.50780 96 Br 4 dxy Cor( 3d) 1.99991 -2.67247 97 Br 4 dxy Ryd( 4d) 0.00220 0.97916 98 Br 4 dxz Cor( 3d) 1.99995 -2.67208 99 Br 4 dxz Ryd( 4d) 0.00134 0.50781 100 Br 4 dyz Cor( 3d) 1.99998 -2.66790 101 Br 4 dyz Ryd( 4d) 0.00049 0.47133 102 Br 4 dx2y2 Cor( 3d) 1.99993 -2.67244 103 Br 4 dx2y2 Ryd( 4d) 0.00132 0.83764 104 Br 4 dz2 Cor( 3d) 1.99997 -2.66920 105 Br 4 dz2 Ryd( 4d) 0.00068 0.70521 WARNING: Population inversion found on atom Br 2 Population inversion found on atom Br 3 Population inversion found on atom Br 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.13764 1.99986 2.81370 0.04879 4.86236 Br 2 -0.04588 27.99902 7.03678 0.01009 35.04588 Br 3 -0.04588 27.99902 7.03678 0.01009 35.04588 Br 4 -0.04588 27.99902 7.03678 0.01009 35.04588 ======================================================================= * Total * 0.00000 85.99692 23.92403 0.07905 110.00000 Natural Population -------------------------------------------------------- Core 85.99692 ( 99.9964% of 86) Valence 23.92403 ( 99.6835% of 24) Natural Minimal Basis 109.92095 ( 99.9281% of 110) Natural Rydberg Basis 0.07905 ( 0.0719% of 110) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.95)2p( 1.87)3p( 0.04)3d( 0.01) Br 2 [core]4S( 1.86)4p( 5.18)4d( 0.01) Br 3 [core]4S( 1.86)4p( 5.18)4d( 0.01) Br 4 [core]4S( 1.86)4p( 5.18)4d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 109.42421 0.57579 43 4 0 8 2 1 0.21 2(2) 1.90 109.42421 0.57579 43 4 0 8 2 1 0.21 3(1) 1.80 109.26468 0.73532 43 3 0 9 0 1 0.21 4(2) 1.80 109.26468 0.73532 43 3 0 9 0 1 0.21 5(1) 1.70 109.26468 0.73532 43 3 0 9 0 1 0.21 6(2) 1.70 109.26468 0.73532 43 3 0 9 0 1 0.21 7(1) 1.60 109.26468 0.73532 43 3 0 9 0 1 0.21 8(2) 1.60 109.26468 0.73532 43 3 0 9 0 1 0.21 9(1) 1.50 109.26468 0.73532 43 3 0 9 0 1 0.21 10(2) 1.50 109.26468 0.73532 43 3 0 9 0 1 0.21 11(1) 1.90 109.42421 0.57579 43 4 0 8 2 1 0.21 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 85.99690 ( 99.996% of 86) Valence Lewis 23.42730 ( 97.614% of 24) ================== ============================ Total Lewis 109.42421 ( 99.477% of 110) ----------------------------------------------------- Valence non-Lewis 0.52158 ( 0.474% of 110) Rydberg non-Lewis 0.05422 ( 0.049% of 110) ================== ============================ Total non-Lewis 0.57579 ( 0.523% of 110) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99954) BD ( 1) B 1 -Br 2 ( 9.47%) 0.3077* B 1 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9961 -0.0587 0.0000 0.0000 0.0664 0.0000 0.0000 ( 90.53%) 0.9515*Br 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0310 0.0000 0.0000 0.0000 0.0000 2. (1.98897) BD ( 2) B 1 -Br 2 ( 37.05%) 0.6087* B 1 s( 33.29%)p 2.00( 66.48%)d 0.01( 0.22%) 0.0000 -0.5770 -0.0023 0.0000 0.0000 0.0000 -0.8143 -0.0418 0.0000 0.0000 0.0000 0.0000 0.0000 0.0427 0.0203 ( 62.95%) 0.7934*Br 2 s( 18.05%)p 4.53( 81.71%)d 0.01( 0.24%) 0.0000 0.0000 0.0000 -0.4239 0.0286 -0.0025 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9034 0.0323 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0432 0.0000 0.0226 3. (1.98897) BD ( 1) B 1 -Br 3 ( 37.05%) 0.6087* B 1 s( 33.29%)p 2.00( 66.48%)d 0.01( 0.22%) 0.0000 0.5770 0.0023 0.0000 -0.7052 -0.0362 -0.4072 -0.0209 0.0000 0.0000 0.0370 0.0000 0.0000 0.0214 -0.0203 ( 62.95%) 0.7934*Br 3 s( 18.05%)p 4.53( 81.71%)d 0.01( 0.24%) 0.0000 0.0000 0.0000 0.4239 -0.0286 0.0025 -0.0002 0.0000 0.0000 0.0000 0.7823 0.0280 0.0000 0.0000 0.4517 0.0162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0374 0.0000 0.0000 0.0000 0.0000 0.0000 0.0216 0.0000 -0.0226 4. (1.98897) BD ( 1) B 1 -Br 4 ( 37.05%) 0.6087* B 1 s( 33.29%)p 2.00( 66.48%)d 0.01( 0.22%) 0.0000 0.5770 0.0023 0.0000 0.7052 0.0362 -0.4072 -0.0209 0.0000 0.0000 -0.0370 0.0000 0.0000 0.0214 -0.0203 ( 62.95%) 0.7934*Br 4 s( 18.05%)p 4.53( 81.71%)d 0.01( 0.24%) 0.0000 0.0000 0.0000 0.4239 -0.0286 0.0025 -0.0002 0.0000 0.0000 0.0000 -0.7823 -0.0280 0.0000 0.0000 0.4517 0.0162 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0374 0.0000 0.0000 0.0000 0.0000 0.0000 0.0216 0.0000 -0.0226 5. (1.99986) CR ( 1) B 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1)Br 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 0.0000 0.0000 0.0000 7. (1.99995) CR ( 2)Br 2 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99966) CR ( 3)Br 2 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 4)Br 2 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 10. (1.99998) CR ( 5)Br 2 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 6)Br 2 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 12. (1.99972) CR ( 7)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR ( 8)Br 2 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 14. (1.99997) CR ( 9)Br 2 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 15. (1.99994) CR (10)Br 2 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 -0.0004 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 16. (2.00000) CR (11)Br 2 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 17. (1.99994) CR (12)Br 2 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 18. (1.99990) CR (13)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 19. (1.99997) CR (14)Br 2 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 20. (2.00000) CR ( 1)Br 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 0.0000 0.0000 0.0000 21. (1.99995) CR ( 2)Br 3 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99966) CR ( 3)Br 3 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99999) CR ( 4)Br 3 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 24. (1.99978) CR ( 5)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (2.00000) CR ( 6)Br 3 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 26. (1.99991) CR ( 7)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 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 27. (2.00000) CR ( 8)Br 3 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 28. (1.99997) CR ( 9)Br 3 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 29. (1.99991) CR (10)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0002 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 30. (1.99995) CR (11)Br 3 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 31. (1.99998) CR (12)Br 3 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 32. (1.99993) CR (13)Br 3 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 0.0002 0.0000 0.0000 0.0000 -0.0003 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 33. (1.99997) CR (14)Br 3 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 34. (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 35. (1.99995) CR ( 2)Br 4 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99966) CR ( 3)Br 4 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99999) 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 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 38. (1.99978) CR ( 5)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (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 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 40. (1.99991) CR ( 7)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 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 41. (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 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 42. (1.99997) 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 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 43. (1.99991) CR (10)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0002 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 44. (1.99995) 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. (1.99998) 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. (1.99993) 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 -0.0002 0.0000 0.0000 0.0000 -0.0003 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 47. (1.99997) 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 1.0000 0.0000 48. (1.98502) LP ( 1)Br 2 s( 82.00%)p 0.22( 18.00%)d 0.00( 0.00%) 0.0000 -0.0001 -0.0005 0.9055 0.0078 -0.0010 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.4242 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0039 0.0001 0.0035 49. (1.94192) LP ( 2)Br 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9998 -0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 -0.0170 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. (1.98502) LP ( 1)Br 3 s( 82.00%)p 0.22( 18.00%)d 0.00( 0.00%) 0.0000 -0.0001 -0.0005 0.9055 0.0078 -0.0010 0.0001 0.0000 0.0000 -0.0004 -0.3673 -0.0046 0.0000 -0.0002 -0.2121 -0.0026 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0020 0.0001 0.0035 51. (1.94192) LP ( 2)Br 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.4999 0.0050 0.0000 -0.0001 0.8659 -0.0086 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0085 0.0000 0.0000 0.0000 0.0000 0.0004 -0.0148 0.0000 0.0000 52. (1.84002) LP ( 3)Br 3 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0105 0.0000 0.0000 0.0000 0.0260 0.0000 0.0150 0.0000 0.0000 0.0000 0.0000 53. (1.98502) LP ( 1)Br 4 s( 82.00%)p 0.22( 18.00%)d 0.00( 0.00%) 0.0000 -0.0001 -0.0005 0.9055 0.0078 -0.0010 0.0001 0.0000 0.0000 0.0004 0.3673 0.0046 0.0000 -0.0002 -0.2121 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0001 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0020 0.0001 0.0035 54. (1.94192) LP ( 2)Br 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.4999 -0.0050 0.0000 -0.0001 0.8659 -0.0086 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0085 0.0000 0.0000 0.0000 0.0000 0.0004 -0.0148 0.0000 0.0000 55. (1.84002) LP ( 3)Br 4 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0105 0.0000 0.0000 0.0000 -0.0260 0.0000 0.0150 0.0000 0.0000 0.0000 0.0000 56. (0.01827) RY*( 1) B 1 s( 0.00%)p 1.00( 94.06%)d 0.06( 5.94%) 0.0000 0.0000 0.0000 0.0000 -0.0625 0.9678 0.0000 0.0000 0.0000 0.0000 -0.2437 0.0000 0.0000 0.0000 0.0000 57. (0.01827) RY*( 2) B 1 s( 0.00%)p 1.00( 94.06%)d 0.06( 5.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0625 0.9678 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2437 0.0000 58. (0.00347) RY*( 3) B 1 s( 0.00%)p 1.00( 0.44%)d99.99( 99.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0663 0.0040 0.0000 0.0000 0.9978 0.0000 0.0000 59. (0.00294) RY*( 4) B 1 s( 99.87%)p 0.00( 0.00%)d 0.00( 0.13%) 0.0000 -0.0026 0.9993 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0365 60. (0.00151) RY*( 5) B 1 s( 0.00%)p 1.00( 6.21%)d15.10( 93.79%) 0.0000 0.0000 0.0000 0.0000 0.0382 0.2463 0.0000 0.0000 0.0000 0.0000 0.9684 0.0000 0.0000 0.0000 0.0000 61. (0.00151) RY*( 6) B 1 s( 0.00%)p 1.00( 6.21%)d15.10( 93.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0382 0.2463 0.0000 0.0000 0.0000 0.0000 0.0000 0.9684 0.0000 62. (0.00138) RY*( 7) B 1 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 1.0000 0.0000 0.0000 0.0000 63. (0.00006) RY*( 8) B 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 64. (0.00002) RY*( 9) B 1 s( 19.69%)p 0.00( 0.00%)d 4.08( 80.31%) 65. (0.00000) RY*(10) B 1 s( 80.57%)p 0.00( 0.00%)d 0.24( 19.43%) 66. (0.00089) RY*( 1)Br 2 s( 44.74%)p 1.06( 47.63%)d 0.17( 7.63%) 0.0000 0.0000 0.0000 0.0076 0.6263 0.2337 -0.0221 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0357 0.6892 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1961 0.0000 0.1946 67. (0.00059) RY*( 2)Br 2 s( 0.00%)p 1.00( 53.59%)d 0.87( 46.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0043 0.7320 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6813 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. (0.00038) RY*( 3)Br 2 s( 0.00%)p 1.00( 69.74%)d 0.43( 30.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0096 0.8350 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5501 0.0000 0.0000 0.0000 0.0000 69. (0.00022) RY*( 4)Br 2 s( 12.86%)p 0.49( 6.36%)d 6.28( 80.78%) 0.0000 0.0000 0.0000 -0.0169 -0.0226 0.3479 0.0815 -0.0117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0506 -0.2471 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8461 0.0000 -0.3030 70. (0.00008) RY*( 5)Br 2 s( 0.00%)p 1.00( 46.44%)d 1.15( 53.56%) 71. (0.00006) RY*( 6)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 72. (0.00003) RY*( 7)Br 2 s( 17.36%)p 1.95( 33.91%)d 2.81( 48.73%) 73. (0.00000) RY*( 8)Br 2 s( 99.96%)p 0.00( 0.00%)d 0.00( 0.04%) 74. (0.00001) RY*( 9)Br 2 s( 38.78%)p 0.27( 10.65%)d 1.30( 50.57%) 75. (0.00000) RY*(10)Br 2 s( 0.00%)p 1.00( 30.36%)d 2.29( 69.64%) 76. (0.00001) RY*(11)Br 2 s( 87.92%)p 0.02( 1.63%)d 0.12( 10.45%) 77. (0.00000) RY*(12)Br 2 s( 98.33%)p 0.00( 0.10%)d 0.02( 1.57%) 78. (0.00089) RY*( 1)Br 3 s( 44.74%)p 1.06( 47.63%)d 0.17( 7.63%) 0.0000 0.0000 0.0000 0.0076 0.6263 0.2337 -0.0221 0.0021 0.0000 0.0000 0.0309 -0.5969 0.0000 0.0000 0.0179 -0.3446 0.0000 0.0000 0.0000 0.0000 0.0000 0.1698 0.0000 0.0000 0.0000 0.0000 0.0000 0.0981 0.0000 0.1946 79. (0.00059) RY*( 2)Br 3 s( 0.00%)p 1.00( 53.59%)d 0.87( 46.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0022 -0.3660 0.0000 0.0000 -0.0038 0.6340 0.0000 0.0000 0.0000 0.0000 0.0000 0.3406 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5900 0.0000 0.0000 80. (0.00037) RY*( 3)Br 3 s( 0.00%)p 1.00( 69.73%)d 0.43( 30.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0078 0.8350 0.0000 0.0000 0.0000 0.4765 0.0000 0.2751 0.0000 0.0000 0.0000 0.0000 81. (0.00022) RY*( 4)Br 3 s( 12.86%)p 0.49( 6.36%)d 6.28( 80.78%) 0.0000 0.0000 0.0000 -0.0169 -0.0226 0.3479 0.0815 -0.0117 0.0000 0.0000 -0.0438 0.2140 0.0000 0.0000 -0.0253 0.1236 0.0000 0.0000 0.0000 0.0000 0.0000 0.7328 0.0000 0.0000 0.0000 0.0000 0.0000 0.4231 0.0000 -0.3030 82. (0.00008) RY*( 5)Br 3 s( 0.00%)p 1.00( 46.44%)d 1.15( 53.56%) 83. (0.00006) RY*( 6)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 84. (0.00003) RY*( 7)Br 3 s( 17.36%)p 1.95( 33.91%)d 2.81( 48.73%) 85. (0.00000) RY*( 8)Br 3 s( 98.32%)p 0.00( 0.10%)d 0.02( 1.58%) 86. (0.00000) RY*( 9)Br 3 s( 0.00%)p 1.00( 30.36%)d 2.29( 69.64%) 87. (0.00000) RY*(10)Br 3 s( 99.96%)p 0.00( 0.00%)d 0.00( 0.04%) 88. (0.00001) RY*(11)Br 3 s( 85.32%)p 0.01( 0.72%)d 0.16( 13.96%) 89. (0.00001) RY*(12)Br 3 s( 41.39%)p 0.28( 11.57%)d 1.14( 47.04%) 90. (0.00089) RY*( 1)Br 4 s( 44.74%)p 1.06( 47.63%)d 0.17( 7.63%) 0.0000 0.0000 0.0000 0.0076 0.6263 0.2337 -0.0221 0.0021 0.0000 0.0000 -0.0309 0.5969 0.0000 0.0000 0.0179 -0.3446 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1698 0.0000 0.0000 0.0000 0.0000 0.0000 0.0981 0.0000 0.1946 91. (0.00059) RY*( 2)Br 4 s( 0.00%)p 1.00( 53.59%)d 0.87( 46.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0022 0.3660 0.0000 0.0000 -0.0038 0.6340 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3406 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5900 0.0000 0.0000 92. (0.00037) RY*( 3)Br 4 s( 0.00%)p 1.00( 69.73%)d 0.43( 30.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0078 0.8350 0.0000 0.0000 0.0000 -0.4765 0.0000 0.2751 0.0000 0.0000 0.0000 0.0000 93. (0.00022) RY*( 4)Br 4 s( 12.86%)p 0.49( 6.36%)d 6.28( 80.78%) 0.0000 0.0000 0.0000 -0.0169 -0.0226 0.3479 0.0815 -0.0117 0.0000 0.0000 0.0438 -0.2140 0.0000 0.0000 -0.0253 0.1236 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7328 0.0000 0.0000 0.0000 0.0000 0.0000 0.4231 0.0000 -0.3030 94. (0.00008) RY*( 5)Br 4 s( 0.00%)p 1.00( 46.44%)d 1.15( 53.56%) 95. (0.00006) RY*( 6)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 96. (0.00003) RY*( 7)Br 4 s( 17.36%)p 1.95( 33.91%)d 2.81( 48.73%) 97. (0.00000) RY*( 8)Br 4 s( 98.32%)p 0.00( 0.10%)d 0.02( 1.58%) 98. (0.00000) RY*( 9)Br 4 s( 0.00%)p 1.00( 30.36%)d 2.29( 69.64%) 99. (0.00000) RY*(10)Br 4 s( 99.96%)p 0.00( 0.00%)d 0.00( 0.04%) 100. (0.00001) RY*(11)Br 4 s( 85.32%)p 0.01( 0.72%)d 0.16( 13.96%) 101. (0.00001) RY*(12)Br 4 s( 41.39%)p 0.28( 11.57%)d 1.14( 47.04%) 102. (0.31449) BD*( 1) B 1 -Br 2 ( 90.53%) 0.9515* B 1 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9961 -0.0587 0.0000 0.0000 0.0664 0.0000 0.0000 ( 9.47%) -0.3077*Br 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0310 0.0000 0.0000 0.0000 0.0000 103. (0.06903) BD*( 2) B 1 -Br 2 ( 62.95%) 0.7934* B 1 s( 33.29%)p 2.00( 66.48%)d 0.01( 0.22%) 0.0000 -0.5770 -0.0023 0.0000 0.0000 0.0000 -0.8143 -0.0418 0.0000 0.0000 0.0000 0.0000 0.0000 0.0427 0.0203 ( 37.05%) -0.6087*Br 2 s( 18.05%)p 4.53( 81.71%)d 0.01( 0.24%) 0.0000 0.0000 0.0000 -0.4239 0.0286 -0.0025 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9034 0.0323 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0432 0.0000 0.0226 104. (0.06903) BD*( 1) B 1 -Br 3 ( 62.95%) 0.7934* B 1 s( 33.29%)p 2.00( 66.48%)d 0.01( 0.22%) 0.0000 0.5770 0.0023 0.0000 -0.7052 -0.0362 -0.4072 -0.0209 0.0000 0.0000 0.0370 0.0000 0.0000 0.0214 -0.0203 ( 37.05%) -0.6087*Br 3 s( 18.05%)p 4.53( 81.71%)d 0.01( 0.24%) 0.0000 0.0000 0.0000 0.4239 -0.0286 0.0025 -0.0002 0.0000 0.0000 0.0000 0.7823 0.0280 0.0000 0.0000 0.4517 0.0162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0374 0.0000 0.0000 0.0000 0.0000 0.0000 0.0216 0.0000 -0.0226 105. (0.06903) BD*( 1) B 1 -Br 4 ( 62.95%) 0.7934* B 1 s( 33.29%)p 2.00( 66.48%)d 0.01( 0.22%) 0.0000 0.5770 0.0023 0.0000 0.7052 0.0362 -0.4072 -0.0209 0.0000 0.0000 -0.0370 0.0000 0.0000 0.0214 -0.0203 ( 37.05%) -0.6087*Br 4 s( 18.05%)p 4.53( 81.71%)d 0.01( 0.24%) 0.0000 0.0000 0.0000 0.4239 -0.0286 0.0025 -0.0002 0.0000 0.0000 0.0000 -0.7823 -0.0280 0.0000 0.0000 0.4517 0.0162 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0374 0.0000 0.0000 0.0000 0.0000 0.0000 0.0216 0.0000 -0.0226 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) B 1 -Br 2 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 49. LP ( 2)Br 2 -- -- 90.0 0.0 -- -- -- -- 51. LP ( 2)Br 3 -- -- 90.0 120.0 -- -- -- -- 52. LP ( 3)Br 3 -- -- 0.0 0.0 -- -- -- -- 54. LP ( 2)Br 4 -- -- 90.0 60.0 -- -- -- -- 55. LP ( 3)Br 4 -- -- 0.0 0.0 -- -- -- -- 102. BD*( 1) B 1 -Br 2 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 2. BD ( 2) B 1 -Br 2 / 57. RY*( 2) B 1 1.71 1.16 0.040 2. BD ( 2) B 1 -Br 2 /104. BD*( 1) B 1 -Br 3 0.51 0.74 0.018 2. BD ( 2) B 1 -Br 2 /105. BD*( 1) B 1 -Br 4 0.51 0.74 0.018 3. BD ( 1) B 1 -Br 3 / 56. RY*( 1) B 1 1.28 1.16 0.035 3. BD ( 1) B 1 -Br 3 /103. BD*( 2) B 1 -Br 2 0.51 0.74 0.018 3. BD ( 1) B 1 -Br 3 /105. BD*( 1) B 1 -Br 4 0.51 0.74 0.018 4. BD ( 1) B 1 -Br 4 / 56. RY*( 1) B 1 1.28 1.16 0.035 4. BD ( 1) B 1 -Br 4 /103. BD*( 2) B 1 -Br 2 0.51 0.74 0.018 4. BD ( 1) B 1 -Br 4 /104. BD*( 1) B 1 -Br 3 0.51 0.74 0.018 7. CR ( 2)Br 2 / 57. RY*( 2) B 1 3.31 64.48 0.414 7. CR ( 2)Br 2 / 59. RY*( 4) B 1 0.82 64.53 0.206 8. CR ( 3)Br 2 / 57. RY*( 2) B 1 7.66 12.63 0.279 8. CR ( 3)Br 2 / 59. RY*( 4) B 1 0.67 12.68 0.082 8. CR ( 3)Br 2 /104. BD*( 1) B 1 -Br 3 0.59 12.21 0.077 8. CR ( 3)Br 2 /105. BD*( 1) B 1 -Br 4 0.59 12.21 0.077 12. CR ( 7)Br 2 / 57. RY*( 2) B 1 0.69 7.04 0.063 21. CR ( 2)Br 3 / 56. RY*( 1) B 1 2.48 64.48 0.359 21. CR ( 2)Br 3 / 57. RY*( 2) B 1 0.83 64.48 0.207 21. CR ( 2)Br 3 / 59. RY*( 4) B 1 0.82 64.53 0.206 22. CR ( 3)Br 3 / 56. RY*( 1) B 1 5.74 12.63 0.241 22. CR ( 3)Br 3 / 57. RY*( 2) B 1 1.91 12.63 0.139 22. CR ( 3)Br 3 / 59. RY*( 4) B 1 0.67 12.68 0.082 22. CR ( 3)Br 3 /103. BD*( 2) B 1 -Br 2 0.59 12.21 0.077 22. CR ( 3)Br 3 /105. BD*( 1) B 1 -Br 4 0.59 12.21 0.077 35. CR ( 2)Br 4 / 56. RY*( 1) B 1 2.48 64.48 0.359 35. CR ( 2)Br 4 / 57. RY*( 2) B 1 0.83 64.48 0.207 35. CR ( 2)Br 4 / 59. RY*( 4) B 1 0.82 64.53 0.206 36. CR ( 3)Br 4 / 56. RY*( 1) B 1 5.74 12.63 0.241 36. CR ( 3)Br 4 / 57. RY*( 2) B 1 1.91 12.63 0.139 36. CR ( 3)Br 4 / 59. RY*( 4) B 1 0.67 12.68 0.082 36. CR ( 3)Br 4 /103. BD*( 2) B 1 -Br 2 0.59 12.21 0.077 36. CR ( 3)Br 4 /104. BD*( 1) B 1 -Br 3 0.59 12.21 0.077 48. LP ( 1)Br 2 / 57. RY*( 2) B 1 11.58 1.53 0.119 48. LP ( 1)Br 2 / 59. RY*( 4) B 1 1.34 1.58 0.041 48. LP ( 1)Br 2 /104. BD*( 1) B 1 -Br 3 1.02 1.11 0.030 48. LP ( 1)Br 2 /105. BD*( 1) B 1 -Br 4 1.02 1.11 0.030 49. LP ( 2)Br 2 / 56. RY*( 1) B 1 1.57 0.79 0.032 49. LP ( 2)Br 2 /104. BD*( 1) B 1 -Br 3 6.95 0.37 0.045 49. LP ( 2)Br 2 /105. BD*( 1) B 1 -Br 4 6.95 0.37 0.045 50. LP ( 1)Br 3 / 56. RY*( 1) B 1 8.68 1.53 0.103 50. LP ( 1)Br 3 / 57. RY*( 2) B 1 2.89 1.53 0.059 50. LP ( 1)Br 3 / 59. RY*( 4) B 1 1.34 1.58 0.041 50. LP ( 1)Br 3 /103. BD*( 2) B 1 -Br 2 1.02 1.11 0.030 50. LP ( 1)Br 3 /105. BD*( 1) B 1 -Br 4 1.02 1.11 0.030 51. LP ( 2)Br 3 / 57. RY*( 2) B 1 1.18 0.79 0.028 51. LP ( 2)Br 3 /103. BD*( 2) B 1 -Br 2 6.95 0.37 0.045 51. LP ( 2)Br 3 /105. BD*( 1) B 1 -Br 4 6.95 0.37 0.045 52. LP ( 3)Br 3 / 62. RY*( 7) B 1 0.65 1.58 0.030 52. LP ( 3)Br 3 /102. BD*( 1) B 1 -Br 2 26.43 0.20 0.068 53. LP ( 1)Br 4 / 56. RY*( 1) B 1 8.68 1.53 0.103 53. LP ( 1)Br 4 / 57. RY*( 2) B 1 2.89 1.53 0.059 53. LP ( 1)Br 4 / 59. RY*( 4) B 1 1.34 1.58 0.041 53. LP ( 1)Br 4 /103. BD*( 2) B 1 -Br 2 1.02 1.11 0.030 53. LP ( 1)Br 4 /104. BD*( 1) B 1 -Br 3 1.02 1.11 0.030 54. LP ( 2)Br 4 / 57. RY*( 2) B 1 1.18 0.79 0.028 54. LP ( 2)Br 4 /103. BD*( 2) B 1 -Br 2 6.95 0.37 0.045 54. LP ( 2)Br 4 /104. BD*( 1) B 1 -Br 3 6.95 0.37 0.045 55. LP ( 3)Br 4 / 62. RY*( 7) B 1 0.65 1.58 0.030 55. LP ( 3)Br 4 /102. BD*( 1) B 1 -Br 2 26.43 0.20 0.068 102. BD*( 1) B 1 -Br 2 / 58. RY*( 3) B 1 1.40 1.38 0.098 102. BD*( 1) B 1 -Br 2 / 68. RY*( 3)Br 2 0.85 0.58 0.050 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (BBr3) 1. BD ( 1) B 1 -Br 2 1.99954 -0.33888 2. BD ( 2) B 1 -Br 2 1.98897 -0.68140 57(g),104(g),105(g) 3. BD ( 1) B 1 -Br 3 1.98897 -0.68140 56(g),103(g),105(g) 4. BD ( 1) B 1 -Br 4 1.98897 -0.68140 56(g),103(g),104(g) 5. CR ( 1) B 1 1.99986 -6.90100 6. CR ( 1)Br 2 2.00000 -476.77911 7. CR ( 2)Br 2 1.99995 -64.00184 57(v),59(v) 8. CR ( 3)Br 2 1.99966 -12.15187 57(v),59(v),104(v),105(v) 9. CR ( 4)Br 2 2.00000 -56.40769 10. CR ( 5)Br 2 1.99998 -6.54826 11. CR ( 6)Br 2 1.99999 -56.41042 12. CR ( 7)Br 2 1.99972 -6.55606 57(v) 13. CR ( 8)Br 2 2.00000 -56.40829 14. CR ( 9)Br 2 1.99997 -6.55042 15. CR ( 10)Br 2 1.99994 -2.67243 16. CR ( 11)Br 2 2.00000 -2.66581 17. CR ( 12)Br 2 1.99994 -2.67417 18. CR ( 13)Br 2 1.99990 -2.67249 19. CR ( 14)Br 2 1.99997 -2.66920 20. CR ( 1)Br 3 2.00000 -476.77911 21. CR ( 2)Br 3 1.99995 -64.00184 56(v),57(v),59(v) 22. CR ( 3)Br 3 1.99966 -12.15187 56(v),57(v),59(v),103(v) 105(v) 23. CR ( 4)Br 3 1.99999 -56.40974 24. CR ( 5)Br 3 1.99978 -6.55411 25. CR ( 6)Br 3 2.00000 -56.40837 26. CR ( 7)Br 3 1.99991 -6.55021 27. CR ( 8)Br 3 2.00000 -56.40829 28. CR ( 9)Br 3 1.99997 -6.55042 29. CR ( 10)Br 3 1.99991 -2.67247 30. CR ( 11)Br 3 1.99995 -2.67208 31. CR ( 12)Br 3 1.99998 -2.66790 32. CR ( 13)Br 3 1.99993 -2.67244 33. CR ( 14)Br 3 1.99997 -2.66920 34. CR ( 1)Br 4 2.00000 -476.77911 35. CR ( 2)Br 4 1.99995 -64.00184 56(v),57(v),59(v) 36. CR ( 3)Br 4 1.99966 -12.15187 56(v),57(v),59(v),103(v) 104(v) 37. CR ( 4)Br 4 1.99999 -56.40974 38. CR ( 5)Br 4 1.99978 -6.55411 39. CR ( 6)Br 4 2.00000 -56.40837 40. CR ( 7)Br 4 1.99991 -6.55021 41. CR ( 8)Br 4 2.00000 -56.40829 42. CR ( 9)Br 4 1.99997 -6.55042 43. CR ( 10)Br 4 1.99991 -2.67247 44. CR ( 11)Br 4 1.99995 -2.67208 45. CR ( 12)Br 4 1.99998 -2.66790 46. CR ( 13)Br 4 1.99993 -2.67244 47. CR ( 14)Br 4 1.99997 -2.66920 48. LP ( 1)Br 2 1.98502 -1.05148 57(v),59(v),104(v),105(v) 49. LP ( 2)Br 2 1.94192 -0.31130 104(v),105(v),56(v) 50. LP ( 1)Br 3 1.98502 -1.05148 56(v),57(v),59(v),103(v) 105(v) 51. LP ( 2)Br 3 1.94192 -0.31130 103(v),105(v),57(v) 52. LP ( 3)Br 3 1.84002 -0.31303 102(v),62(v) 53. LP ( 1)Br 4 1.98502 -1.05148 56(v),57(v),59(v),103(v) 104(v) 54. LP ( 2)Br 4 1.94192 -0.31130 103(v),104(v),57(v) 55. LP ( 3)Br 4 1.84002 -0.31303 102(v),62(v) 56. RY*( 1) B 1 0.01827 0.48027 57. RY*( 2) B 1 0.01827 0.48027 58. RY*( 3) B 1 0.00347 1.26426 59. RY*( 4) B 1 0.00294 0.53188 60. RY*( 5) B 1 0.00151 1.45352 61. RY*( 6) B 1 0.00151 1.45352 62. RY*( 7) B 1 0.00138 1.27050 63. RY*( 8) B 1 0.00006 0.40981 64. RY*( 9) B 1 0.00002 1.79885 65. RY*( 10) B 1 0.00000 2.95380 66. RY*( 1)Br 2 0.00089 0.82370 67. RY*( 2)Br 2 0.00059 0.53382 68. RY*( 3)Br 2 0.00038 0.47143 69. RY*( 4)Br 2 0.00022 0.97416 70. RY*( 5)Br 2 0.00008 0.77280 71. RY*( 6)Br 2 0.00006 0.45309 72. RY*( 7)Br 2 0.00003 0.73141 73. RY*( 8)Br 2 0.00000 28.05044 74. RY*( 9)Br 2 0.00001 0.56916 75. RY*( 10)Br 2 0.00000 0.56230 76. RY*( 11)Br 2 0.00001 1.52365 77. RY*( 12)Br 2 0.00000 52.56279 78. RY*( 1)Br 3 0.00089 0.82370 79. RY*( 2)Br 3 0.00059 0.53382 80. RY*( 3)Br 3 0.00037 0.47149 81. RY*( 4)Br 3 0.00022 0.97416 82. RY*( 5)Br 3 0.00008 0.77280 83. RY*( 6)Br 3 0.00006 0.45309 84. RY*( 7)Br 3 0.00003 0.73141 85. RY*( 8)Br 3 0.00000 52.55883 86. RY*( 9)Br 3 0.00000 0.56230 87. RY*( 10)Br 3 0.00000 28.05223 88. RY*( 11)Br 3 0.00001 1.60492 89. RY*( 12)Br 3 0.00001 0.49006 90. RY*( 1)Br 4 0.00089 0.82370 91. RY*( 2)Br 4 0.00059 0.53382 92. RY*( 3)Br 4 0.00037 0.47149 93. RY*( 4)Br 4 0.00022 0.97416 94. RY*( 5)Br 4 0.00008 0.77280 95. RY*( 6)Br 4 0.00006 0.45309 96. RY*( 7)Br 4 0.00003 0.73141 97. RY*( 8)Br 4 0.00000 52.55883 98. RY*( 9)Br 4 0.00000 0.56230 99. RY*( 10)Br 4 0.00000 28.05223 100. RY*( 11)Br 4 0.00001 1.60492 101. RY*( 12)Br 4 0.00001 0.49006 102. BD*( 1) B 1 -Br 2 0.31449 -0.11223 58(g),68(g) 103. BD*( 2) B 1 -Br 2 0.06903 0.05868 104. BD*( 1) B 1 -Br 3 0.06903 0.05868 105. BD*( 1) B 1 -Br 4 0.06903 0.05868 ------------------------------- Total Lewis 109.42421 ( 99.4766%) Valence non-Lewis 0.52158 ( 0.4742%) Rydberg non-Lewis 0.05422 ( 0.0493%) ------------------------------- Total unit 1 110.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0117 -0.0073 -0.0064 58.4257 58.4257 58.9882 Low frequencies --- 139.5021 139.5053 210.7053 Diagonal vibrational polarizability: 21.1594553 21.1562204 0.3480091 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E' E' A1' Frequencies -- 139.5021 139.5053 210.7053 Red. masses -- 72.5068 72.5074 78.9183 Frc consts -- 0.8314 0.8314 2.0643 IR Inten -- 0.1881 0.1881 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 -0.31 0.00 0.00 0.00 0.31 0.00 0.00 0.00 0.00 2 35 0.56 0.00 0.00 0.00 0.53 0.00 0.00 0.58 0.00 3 35 -0.26 -0.48 0.00 0.48 -0.29 0.00 -0.50 -0.29 0.00 4 35 -0.26 0.48 0.00 -0.48 -0.29 0.00 0.50 -0.29 0.00 4 5 6 A2" E' E' Frequencies -- 427.4751 614.3583 614.3739 Red. masses -- 11.4470 11.5957 11.5957 Frc consts -- 1.2324 2.5786 2.5788 IR Inten -- 2.3631 293.0733 293.1339 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 2 35 0.00 0.00 -0.05 0.00 -0.07 0.00 -0.02 0.00 0.00 3 35 0.00 0.00 -0.05 -0.02 -0.03 0.00 -0.06 -0.02 0.00 4 35 0.00 0.00 -0.05 0.02 -0.03 0.00 -0.06 0.02 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 35 and mass 78.91834 Atom 3 has atomic number 35 and mass 78.91834 Atom 4 has atomic number 35 and mass 78.91834 Molecular mass: 247.76431 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1724.923241724.923243449.84648 X 0.08429 0.99644 0.00000 Y 0.99644 -0.08429 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05021 0.05021 0.02511 Rotational constants (GHZ): 1.04627 1.04627 0.52314 Zero-point vibrational energy 12835.5 (Joules/Mol) 3.06775 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 200.71 200.72 303.16 615.04 883.92 (Kelvin) 883.95 Zero-point correction= 0.004889 (Hartree/Particle) Thermal correction to Energy= 0.010177 Thermal correction to Enthalpy= 0.011121 Thermal correction to Gibbs Free Energy= -0.026389 Sum of electronic and zero-point Energies= -7740.057355 Sum of electronic and thermal Energies= -7740.052067 Sum of electronic and thermal Enthalpies= -7740.051123 Sum of electronic and thermal Free Energies= -7740.088633 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.386 15.027 78.946 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.423 Rotational 0.889 2.981 27.147 Vibrational 4.609 9.066 9.377 Vibration 1 0.615 1.914 2.811 Vibration 2 0.615 1.914 2.811 Vibration 3 0.643 1.824 2.038 Vibration 4 0.789 1.410 0.867 Vibration 5 0.974 1.001 0.426 Vibration 6 0.974 1.001 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137398D+13 12.137981 27.948734 Total V=0 0.243586D+15 14.386652 33.126490 Vib (Bot) 0.468924D-01 -1.328897 -3.059899 Vib (Bot) 1 0.145778D+01 0.163691 0.376913 Vib (Bot) 2 0.145774D+01 0.163681 0.376889 Vib (Bot) 3 0.942359D+00 -0.025783 -0.059369 Vib (Bot) 4 0.408401D+00 -0.388913 -0.895505 Vib (Bot) 5 0.239454D+00 -0.620777 -1.429393 Vib (Bot) 6 0.239444D+00 -0.620796 -1.429435 Vib (V=0) 0.831331D+01 0.919774 2.117858 Vib (V=0) 1 0.204114D+01 0.309873 0.713509 Vib (V=0) 2 0.204111D+01 0.309866 0.713493 Vib (V=0) 3 0.156679D+01 0.195011 0.449029 Vib (V=0) 4 0.114559D+01 0.059031 0.135923 Vib (V=0) 5 0.105438D+01 0.022998 0.052954 Vib (V=0) 6 0.105438D+01 0.022996 0.052950 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.153290D+09 8.185513 18.847841 Rotational 0.191146D+06 5.281365 12.160792 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 35 0.000000004 -0.039174833 0.000000000 3 35 -0.033926402 0.019587413 0.000000000 4 35 0.033926398 0.019587420 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.039174833 RMS 0.019587416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.14813 Y1 0.00000 0.14813 Z1 0.00000 0.00000 0.07275 X2 -0.02198 0.00000 0.00000 0.02638 Y2 0.00000 -0.07677 0.00000 0.00000 0.10364 Z2 0.00000 0.00000 -0.02425 0.00000 0.00000 X3 -0.06307 0.02373 0.00000 -0.00220 0.00896 Y3 0.02373 -0.03568 0.00000 0.01050 -0.01344 Z3 0.00000 0.00000 -0.02425 0.00000 0.00000 X4 -0.06307 -0.02373 0.00000 -0.00220 -0.00896 Y4 -0.02373 -0.03568 0.00000 -0.01050 -0.01344 Z4 0.00000 0.00000 -0.02425 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.01488 X3 0.00000 0.08432 Y3 0.00000 -0.03345 0.04569 Z3 0.00469 0.00000 0.00000 0.01488 X4 0.00000 -0.01905 -0.00077 0.00000 0.08432 Y4 0.00000 0.00077 0.00342 0.00000 0.03345 Z4 0.00469 0.00000 0.00000 0.00469 0.00000 Y4 Z4 Y4 0.04569 Z4 0.00000 0.01488 ITU= 0 Eigenvalues --- 0.05264 0.05264 0.08804 0.13259 0.20078 Eigenvalues --- 0.20079 Quadratic step=5.117D-01 exceeds max=3.000D-01 adjusted using Lamda=-9.354D-02. Angle between NR and scaled steps= 0.00 degrees. Angle between quadratic step and forces= 0.00 degrees. ClnCor: largest displacement from symmetrization is 4.26D-06 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.73D-15 for atom 4. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.81725 -0.03917 0.00000 -0.17323 -0.17323 3.64401 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 3.30583 -0.03393 0.00000 -0.15003 -0.15003 3.15581 Y3 -1.90862 0.01959 0.00000 0.08662 0.08662 -1.82201 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -3.30583 0.03393 0.00000 0.15003 0.15003 -3.15581 Y4 -1.90862 0.01959 0.00000 0.08662 0.08662 -1.82201 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.039175 0.000450 NO RMS Force 0.019587 0.000300 NO Maximum Displacement 0.173234 0.001800 NO RMS Displacement 0.086617 0.001200 NO Predicted change in Energy=-1.439059D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-121|Freq|RB3LYP|6-31G(d,p)|B1Br3|HJW116|10- May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity|| BH3 frequency and MOs||0,1|B,0.,-0.0000002736,0.|Br,-0.0000002244,2.02 ,0.|Br,1.7493716648,-1.0100002161,0.|Br,-1.7493714404,-1.0100006048,0. ||Version=EM64W-G09RevD.01|State=1-A1'|HF=-7740.0622441|RMSD=9.632e-00 9|RMSF=1.959e-002|ZeroPoint=0.0048888|Thermal=0.010177|Dipole=0.,0.,0. |DipoleDeriv=1.7596542,0.,0.,0.,1.759469,0.,0.,0.,0.1596884,-0.171315, 0.,0.,0.,-1.0015623,0.,0.,0.,-0.0532332,-0.7940851,0.3595437,0.,0.3595 58,-0.378915,0.,0.,0.,-0.0532304,-0.794085,-0.3595438,0.,-0.3595581,-0 .3789151,0.,0.,0.,-0.0532304|Polar=79.6545487,0.,79.6567825,0.,0.,37.3 902863|PG=D03H [O(B1),3C2(Br1)]|NImag=0||0.14813441,0.,0.14812677,0.,0 .,0.07275004,-0.02197807,0.,0.,0.02638032,0.,-0.07676558,0.,0.,0.10363 630,0.,0.,-0.02425024,0.,0.,0.01487992,-0.06307345,0.02372587,0.,-0.00 220013,0.00896060,0.,0.08432231,0.02372689,-0.03567777,0.,0.01050110,- 0.01343635,0.,-0.03345281,0.04569431,0.,0.,-0.02425007,0.,0.,0.0046851 6,0.,0.,0.01487992,-0.06307344,-0.02372588,0.,-0.00220013,-0.00896060, 0.,-0.01905446,-0.00077025,0.,0.08432229,-0.02372689,-0.03567778,0.,-0 .01050110,-0.01343635,0.,0.00077025,0.00341798,0.,0.03345282,0.0456943 2,0.,0.,-0.02425007,0.,0.,0.00468516,0.,0.,0.00468516,0.,0.,0.01487992 ||0.,0.,0.,0.,0.03917483,0.,0.03392640,-0.01958741,0.,-0.03392640,-0.0 1958742,0.|||@ ORIGINALITY CONSISTS NOT IN SAYING WHAT NO ONE HAS EVER SAID BEFORE, BUT IN SAYING WHAT YOU THINK YOUR SELF. -- JAMES F. STEPHEN Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 17:24:41 2018.