Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6900. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Nov-2013 ****************************************** %chk=H:\3rdyearminiproject\checkpoint_839602.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt ub3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity int=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5,116=2/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5,116=2/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ----------- B6H6 energy ----------- Symbolic Z-matrix: Charge = -2 Multiplicity = 3 H -1.14093 -0.57503 0.7635 H 2.30929 -0.61135 1.01426 H 2.29524 2.77975 1.69884 H -1.15499 2.81607 1.44806 B 0.48744 0.85988 2.43052 B 1.43885 1.94363 1.46569 B -0.29158 1.96186 1.33996 B 1.44589 0.24286 1.12238 B -0.28454 0.26109 0.99662 B 0.66686 1.34484 0.03181 H 0.75604 1.58582 -1.16017 H 0.39826 0.6189 3.6225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,9) 1.2194 estimate D2E/DX2 ! ! R2 R(2,8) 1.2194 estimate D2E/DX2 ! ! R3 R(3,6) 1.2194 estimate D2E/DX2 ! ! R4 R(4,7) 1.2194 estimate D2E/DX2 ! ! R5 R(5,6) 1.7351 estimate D2E/DX2 ! ! R6 R(5,7) 1.7351 estimate D2E/DX2 ! ! R7 R(5,8) 1.7351 estimate D2E/DX2 ! ! R8 R(5,9) 1.7351 estimate D2E/DX2 ! ! R9 R(5,12) 1.2194 estimate D2E/DX2 ! ! R10 R(6,7) 1.7351 estimate D2E/DX2 ! ! R11 R(6,8) 1.7351 estimate D2E/DX2 ! ! R12 R(6,10) 1.7351 estimate D2E/DX2 ! ! R13 R(7,9) 1.7351 estimate D2E/DX2 ! ! R14 R(7,10) 1.7351 estimate D2E/DX2 ! ! R15 R(8,9) 1.7351 estimate D2E/DX2 ! ! R16 R(8,10) 1.7351 estimate D2E/DX2 ! ! R17 R(9,10) 1.7351 estimate D2E/DX2 ! ! R18 R(10,11) 1.2194 estimate D2E/DX2 ! ! A1 A(6,5,9) 89.999 estimate D2E/DX2 ! ! A2 A(6,5,12) 135.001 estimate D2E/DX2 ! ! A3 A(7,5,8) 89.9997 estimate D2E/DX2 ! ! A4 A(7,5,12) 134.9994 estimate D2E/DX2 ! ! A5 A(8,5,12) 135.0009 estimate D2E/DX2 ! ! A6 A(9,5,12) 135.0001 estimate D2E/DX2 ! ! A7 A(3,6,5) 134.9973 estimate D2E/DX2 ! ! A8 A(3,6,7) 134.999 estimate D2E/DX2 ! ! A9 A(3,6,8) 135.0007 estimate D2E/DX2 ! ! A10 A(3,6,10) 135.0021 estimate D2E/DX2 ! ! A11 A(5,6,10) 90.0006 estimate D2E/DX2 ! ! A12 A(7,6,8) 90.0002 estimate D2E/DX2 ! ! A13 A(4,7,5) 135.0008 estimate D2E/DX2 ! ! A14 A(4,7,6) 135.0007 estimate D2E/DX2 ! ! A15 A(4,7,9) 134.9994 estimate D2E/DX2 ! ! A16 A(4,7,10) 134.9986 estimate D2E/DX2 ! ! A17 A(5,7,10) 90.0005 estimate D2E/DX2 ! ! A18 A(6,7,9) 89.9999 estimate D2E/DX2 ! ! A19 A(2,8,5) 135.0 estimate D2E/DX2 ! ! A20 A(2,8,6) 134.9998 estimate D2E/DX2 ! ! A21 A(2,8,9) 135.0003 estimate D2E/DX2 ! ! A22 A(2,8,10) 134.9994 estimate D2E/DX2 ! ! A23 A(5,8,10) 90.0006 estimate D2E/DX2 ! ! A24 A(6,8,9) 89.9998 estimate D2E/DX2 ! ! A25 A(1,9,5) 135.0004 estimate D2E/DX2 ! ! A26 A(1,9,7) 135.0011 estimate D2E/DX2 ! ! A27 A(1,9,8) 134.9988 estimate D2E/DX2 ! ! A28 A(1,9,10) 134.9988 estimate D2E/DX2 ! ! A29 A(5,9,10) 90.0008 estimate D2E/DX2 ! ! A30 A(7,9,8) 90.0 estimate D2E/DX2 ! ! A31 A(6,10,9) 89.9996 estimate D2E/DX2 ! ! A32 A(6,10,11) 134.9994 estimate D2E/DX2 ! ! A33 A(7,10,8) 89.9991 estimate D2E/DX2 ! ! A34 A(7,10,11) 135.0011 estimate D2E/DX2 ! ! A35 A(8,10,11) 134.9998 estimate D2E/DX2 ! ! A36 A(9,10,11) 135.001 estimate D2E/DX2 ! ! D1 D(9,5,6,3) 179.9988 estimate D2E/DX2 ! ! D2 D(9,5,6,10) -0.0001 estimate D2E/DX2 ! ! D3 D(12,5,6,3) -0.0001 estimate D2E/DX2 ! ! D4 D(12,5,6,10) -179.999 estimate D2E/DX2 ! ! D5 D(8,5,7,4) 179.9992 estimate D2E/DX2 ! ! D6 D(8,5,7,10) 0.0003 estimate D2E/DX2 ! ! D7 D(12,5,7,4) -0.0004 estimate D2E/DX2 ! ! D8 D(12,5,7,10) -179.9994 estimate D2E/DX2 ! ! D9 D(7,5,8,2) 179.9996 estimate D2E/DX2 ! ! D10 D(7,5,8,10) -0.0003 estimate D2E/DX2 ! ! D11 D(12,5,8,2) -0.0008 estimate D2E/DX2 ! ! D12 D(12,5,8,10) 179.9994 estimate D2E/DX2 ! ! D13 D(6,5,9,1) 179.9984 estimate D2E/DX2 ! ! D14 D(6,5,9,10) 0.0001 estimate D2E/DX2 ! ! D15 D(12,5,9,1) -0.0027 estimate D2E/DX2 ! ! D16 D(12,5,9,10) 179.999 estimate D2E/DX2 ! ! D17 D(3,6,7,4) 0.0054 estimate D2E/DX2 ! ! D18 D(3,6,7,9) -179.9968 estimate D2E/DX2 ! ! D19 D(8,6,7,4) -179.9987 estimate D2E/DX2 ! ! D20 D(8,6,7,9) -0.0009 estimate D2E/DX2 ! ! D21 D(3,6,8,2) -0.0042 estimate D2E/DX2 ! ! D22 D(3,6,8,9) 179.9968 estimate D2E/DX2 ! ! D23 D(7,6,8,2) 179.9998 estimate D2E/DX2 ! ! D24 D(7,6,8,9) 0.0009 estimate D2E/DX2 ! ! D25 D(3,6,10,9) -179.9988 estimate D2E/DX2 ! ! D26 D(3,6,10,11) 0.0021 estimate D2E/DX2 ! ! D27 D(5,6,10,9) 0.0001 estimate D2E/DX2 ! ! D28 D(5,6,10,11) -179.999 estimate D2E/DX2 ! ! D29 D(4,7,9,1) -0.0007 estimate D2E/DX2 ! ! D30 D(4,7,9,8) 179.9987 estimate D2E/DX2 ! ! D31 D(6,7,9,1) -179.9985 estimate D2E/DX2 ! ! D32 D(6,7,9,8) 0.0009 estimate D2E/DX2 ! ! D33 D(4,7,10,8) -179.9992 estimate D2E/DX2 ! ! D34 D(4,7,10,11) 0.0021 estimate D2E/DX2 ! ! D35 D(5,7,10,8) -0.0003 estimate D2E/DX2 ! ! D36 D(5,7,10,11) -179.9989 estimate D2E/DX2 ! ! D37 D(2,8,9,1) -0.0004 estimate D2E/DX2 ! ! D38 D(2,8,9,7) -179.9998 estimate D2E/DX2 ! ! D39 D(6,8,9,1) 179.9985 estimate D2E/DX2 ! ! D40 D(6,8,9,7) -0.0009 estimate D2E/DX2 ! ! D41 D(2,8,10,7) -179.9996 estimate D2E/DX2 ! ! D42 D(2,8,10,11) -0.0009 estimate D2E/DX2 ! ! D43 D(5,8,10,7) 0.0003 estimate D2E/DX2 ! ! D44 D(5,8,10,11) 179.9989 estimate D2E/DX2 ! ! D45 D(1,9,10,6) -179.9984 estimate D2E/DX2 ! ! D46 D(1,9,10,11) 0.0007 estimate D2E/DX2 ! ! D47 D(5,9,10,6) -0.0001 estimate D2E/DX2 ! ! D48 D(5,9,10,11) 179.999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.140934 -0.575033 0.763504 2 1 0 2.309294 -0.611354 1.014262 3 1 0 2.295239 2.779747 1.698837 4 1 0 -1.154992 2.816074 1.448058 5 5 0 0.487441 0.859879 2.430521 6 5 0 1.438847 1.943634 1.465693 7 5 0 -0.291583 1.961857 1.339959 8 5 0 1.445887 0.242863 1.122383 9 5 0 -0.284544 0.261090 0.996624 10 5 0 0.666860 1.344836 0.031807 11 1 0 0.756040 1.585824 -1.160171 12 1 0 0.398264 0.618897 3.622501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.459519 0.000000 3 H 4.892512 3.459538 0.000000 4 H 3.459540 4.892516 3.459523 0.000000 5 B 2.736699 2.736689 2.736674 2.736698 0.000000 6 B 3.673148 2.736682 1.219364 2.736688 1.735105 7 B 2.736697 3.673153 2.736673 1.219363 1.735096 8 B 2.736675 1.219363 2.736691 3.673153 1.735095 9 B 1.219364 2.736688 3.673148 2.736680 1.735100 10 B 2.736676 2.736692 2.736708 2.736686 2.453814 11 H 3.459529 3.459530 3.459554 3.459540 3.673175 12 H 3.459546 3.459546 3.459518 3.459537 1.219361 6 7 8 9 10 6 B 0.000000 7 B 1.735087 0.000000 8 B 1.735089 2.453790 0.000000 9 B 2.453784 1.735091 1.735090 0.000000 10 B 1.735093 1.735105 1.735104 1.735093 0.000000 11 H 2.736679 2.736707 2.736693 2.736695 1.219361 12 H 2.736706 2.736682 2.736696 2.736692 3.673175 11 12 11 H 0.000000 12 H 4.892536 0.000000 Stoichiometry B6H6(2-,3) Framework group C1[X(B6H6)] 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 1 0 0.376632 -1.044076 -2.179959 2 1 0 0.285395 -2.171632 1.089378 3 1 0 -0.376645 1.044070 2.179960 4 1 0 -0.285385 2.171633 -1.089379 5 5 0 -1.203800 -0.211675 -0.106589 6 5 0 -0.188874 0.523639 1.093340 7 5 0 -0.143146 1.089160 -0.546361 8 5 0 0.143133 -1.089160 0.546363 9 5 0 0.188887 -0.523635 -1.093340 10 5 0 1.203800 0.211672 0.106586 11 1 0 2.400196 0.422037 0.212538 12 1 0 -2.400196 -0.422036 -0.212536 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5897473 5.5897017 5.5896872 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 20 alpha electrons 18 beta electrons nuclear repulsion energy 150.3746195666 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. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.07D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 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. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 Keep R1 and R2 ints in memory in canonical form, NReq=53724602. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(UB3LYP) = -152.423672857 A.U. after 40 cycles NFock= 40 Conv=0.68D-09 -V/T= 2.0061 = 0.0000 = 0.0000 = 1.0000 = 2.0154 S= 1.0051 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0154, after 2.0002 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 3-A. Alpha occ. eigenvalues -- -6.32902 -6.32868 -6.32868 -6.32836 -6.32182 Alpha occ. eigenvalues -- -6.32178 -0.33471 -0.10208 -0.10208 -0.08665 Alpha occ. eigenvalues -- -0.03472 -0.01369 -0.00599 0.07486 0.07487 Alpha occ. eigenvalues -- 0.07871 0.12525 0.14575 0.14575 0.39348 Alpha virt. eigenvalues -- 0.44429 0.44429 0.45991 0.50923 0.50930 Alpha virt. eigenvalues -- 0.50930 0.52426 0.53094 0.57873 0.57873 Alpha virt. eigenvalues -- 0.58666 0.61324 0.62384 0.62385 0.72478 Alpha virt. eigenvalues -- 0.72834 0.74175 0.74175 0.84459 0.84849 Alpha virt. eigenvalues -- 0.85716 0.85716 0.86118 0.87435 0.88353 Alpha virt. eigenvalues -- 0.88353 0.89078 0.89581 0.99631 1.01102 Alpha virt. eigenvalues -- 1.01102 1.11410 1.14352 1.14352 1.14738 Alpha virt. eigenvalues -- 1.21367 1.21367 1.22147 1.22761 1.33155 Alpha virt. eigenvalues -- 1.33410 1.53929 1.53930 1.54500 1.56720 Alpha virt. eigenvalues -- 1.57118 1.67224 1.73624 1.73624 1.74831 Alpha virt. eigenvalues -- 1.74832 1.75333 1.75686 1.97958 1.97958 Alpha virt. eigenvalues -- 1.99307 2.03517 2.03518 2.03527 2.08273 Alpha virt. eigenvalues -- 2.10631 2.26480 2.27393 2.39200 2.39200 Alpha virt. eigenvalues -- 2.39789 2.40442 2.40819 2.40819 2.45946 Alpha virt. eigenvalues -- 2.46866 2.46867 2.48010 2.63583 2.64135 Alpha virt. eigenvalues -- 2.65133 2.65688 2.65688 2.70625 2.84961 Alpha virt. eigenvalues -- 2.84962 2.85362 2.86836 2.86836 2.86863 Alpha virt. eigenvalues -- 3.06526 3.07545 3.07546 3.37054 3.46088 Alpha virt. eigenvalues -- 3.46089 3.46521 3.67654 3.68205 4.23455 Alpha virt. eigenvalues -- 4.23455 4.24898 4.38326 4.42164 4.42977 Beta occ. eigenvalues -- -6.32401 -6.32360 -6.32323 -6.32323 -6.32309 Beta occ. eigenvalues -- -6.32295 -0.32163 -0.08208 -0.07526 -0.07526 Beta occ. eigenvalues -- -0.02860 -0.00418 -0.00359 0.08585 0.08629 Beta occ. eigenvalues -- 0.08629 0.16474 0.16474 Beta virt. eigenvalues -- 0.22289 0.46602 0.46602 0.46748 0.46828 Beta virt. eigenvalues -- 0.51707 0.51707 0.51951 0.53781 0.53930 Beta virt. eigenvalues -- 0.58648 0.58674 0.58674 0.63447 0.63603 Beta virt. eigenvalues -- 0.63603 0.73144 0.75004 0.75004 0.75059 Beta virt. eigenvalues -- 0.85364 0.85469 0.86971 0.86972 0.87376 Beta virt. eigenvalues -- 0.89462 0.89463 0.89826 0.90194 0.90231 Beta virt. eigenvalues -- 1.02089 1.02089 1.02347 1.12059 1.15496 Beta virt. eigenvalues -- 1.15497 1.15637 1.21914 1.21915 1.22047 Beta virt. eigenvalues -- 1.25103 1.33456 1.33652 1.55595 1.55985 Beta virt. eigenvalues -- 1.55986 1.58678 1.58714 1.67516 1.75678 Beta virt. eigenvalues -- 1.75679 1.75858 1.76376 1.76515 1.76516 Beta virt. eigenvalues -- 1.99727 2.00428 2.00428 2.04245 2.04246 Beta virt. eigenvalues -- 2.04638 2.11485 2.12159 2.28575 2.28854 Beta virt. eigenvalues -- 2.40886 2.40895 2.41035 2.41035 2.41235 Beta virt. eigenvalues -- 2.41236 2.48137 2.48138 2.48162 2.48583 Beta virt. eigenvalues -- 2.64515 2.64595 2.65359 2.65804 2.65804 Beta virt. eigenvalues -- 2.71161 2.85399 2.85400 2.85651 2.87243 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0.00008 -0.00001 0.00017 -0.00005 -0.00032 35 4YZ -0.00007 0.00002 0.00000 -0.00006 -0.00007 36 6 B 1S 0.04480 -0.00004 -0.00001 0.00004 0.70289 37 2S 0.00431 0.00000 0.00000 0.00000 0.04316 38 2PX 0.00014 0.00025 -0.00003 0.00000 0.00017 39 2PY -0.00038 0.00005 0.00023 0.00000 -0.00047 40 2PZ -0.00080 0.00002 -0.00012 0.00000 -0.00098 41 3S 0.02168 -0.00002 0.00000 0.00002 -0.03335 42 3PX 0.00122 0.00502 -0.00059 0.00001 -0.00191 43 3PY -0.00336 0.00088 0.00455 0.00000 0.00528 44 3PZ -0.00702 0.00045 -0.00228 0.00000 0.01103 45 4XX -0.00048 -0.00010 0.00001 -0.00014 -0.00568 46 4YY -0.00046 0.00005 0.00025 0.00011 -0.00561 47 4ZZ -0.00039 0.00005 -0.00027 0.00003 -0.00534 48 4XY -0.00001 0.00015 -0.00007 -0.00005 -0.00003 49 4XZ -0.00002 0.00033 -0.00001 -0.00001 -0.00007 50 4YZ 0.00005 0.00007 0.00023 -0.00007 0.00019 51 7 B 1S 0.49569 -0.00128 0.70261 0.49710 0.00000 52 2S 0.03317 -0.00008 0.04488 0.03154 0.00000 53 2PX 0.00022 0.00026 0.00016 0.00013 -0.00004 54 2PY -0.00168 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1S 0.35723 -0.00007 -0.35712 0.21764 0.07733 52 2S -2.03003 0.00037 0.15890 -1.67023 -0.94962 53 2PX 0.00540 0.00022 -0.03161 -0.00139 -0.00502 54 2PY -0.05037 -0.00061 0.24052 0.01061 0.03824 55 2PZ 0.02506 -0.00130 -0.12066 -0.00532 -0.01919 56 3S -2.34113 0.00043 0.33194 -2.24491 -1.23924 57 3PX -0.30774 0.06561 0.15781 -0.16332 -0.07193 58 3PY 0.94058 -0.18176 -1.20118 1.24277 0.54738 59 3PZ -0.50375 -0.37911 0.60259 -0.62343 -0.27457 60 4XX 1.39003 -0.00766 -0.78599 0.88180 0.36948 61 4YY 1.55484 -0.15647 -1.01252 1.46780 0.72053 62 4ZZ 1.42933 0.16334 -0.84667 0.99934 0.49446 63 4XY -0.11985 0.04442 0.03544 -0.08892 -0.05710 64 4XZ 0.06165 0.00841 -0.01599 0.05056 0.01758 65 4YZ -0.12365 -0.14303 0.12870 -0.36155 -0.17692 66 8 B 1S -0.35723 0.00006 -0.35712 0.21764 0.07733 67 2S 2.03000 -0.00035 0.15891 -1.67023 -0.94960 68 2PX 0.00540 0.00022 0.03160 0.00139 0.00503 69 2PY -0.05037 -0.00061 -0.24052 -0.01061 -0.03824 70 2PZ 0.02506 -0.00130 0.12066 0.00532 0.01919 71 3S 2.34116 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0.99671 -0.00015 52 2S 0.57127 0.28875 0.28253 0.00622 53 2PX 0.37213 0.27349 0.09864 0.17485 54 2PY 0.59127 0.31250 0.27877 0.03373 55 2PZ 0.62471 0.36624 0.25846 0.10778 56 3S 0.19213 0.11469 0.07744 0.03725 57 3PX 0.18517 0.13744 0.04773 0.08971 58 3PY 0.20521 0.12553 0.07967 0.04586 59 3PZ 0.37299 0.25393 0.11905 0.13488 60 4XX 0.00227 0.00378 -0.00151 0.00529 61 4YY 0.02210 0.00970 0.01239 -0.00269 62 4ZZ 0.00524 0.00284 0.00240 0.00044 63 4XY 0.01055 0.00575 0.00480 0.00096 64 4XZ 0.00809 0.00421 0.00389 0.00032 65 4YZ 0.01015 0.00479 0.00535 -0.00056 66 8 B 1S 1.99327 0.99656 0.99671 -0.00015 67 2S 0.57127 0.28875 0.28253 0.00622 68 2PX 0.37213 0.27349 0.09864 0.17485 69 2PY 0.59127 0.31250 0.27877 0.03373 70 2PZ 0.62471 0.36625 0.25846 0.10779 71 3S 0.19213 0.11469 0.07744 0.03725 72 3PX 0.18517 0.13744 0.04773 0.08971 73 3PY 0.20521 0.12553 0.07967 0.04586 74 3PZ 0.37299 0.25393 0.11905 0.13488 75 4XX 0.00227 0.00378 -0.00151 0.00529 76 4YY 0.02210 0.00970 0.01239 -0.00269 77 4ZZ 0.00524 0.00284 0.00240 0.00044 78 4XY 0.01055 0.00575 0.00480 0.00096 79 4XZ 0.00809 0.00421 0.00389 0.00032 80 4YZ 0.01015 0.00479 0.00535 -0.00056 81 9 B 1S 1.99331 0.99663 0.99668 -0.00004 82 2S 0.56330 0.27510 0.28820 -0.01310 83 2PX 0.49960 0.23329 0.26631 -0.03303 84 2PY 0.51259 0.24172 0.27087 -0.02915 85 2PZ 0.56275 0.27429 0.28847 -0.01418 86 3S 0.15128 0.06744 0.08384 -0.01640 87 3PX 0.24775 0.10710 0.14066 -0.03356 88 3PY 0.22764 0.09884 0.12880 -0.02996 89 3PZ 0.14996 0.06696 0.08300 -0.01604 90 4XX 0.00123 0.00170 -0.00047 0.00217 91 4YY 0.00567 0.00337 0.00230 0.00107 92 4ZZ 0.02161 0.01042 0.01119 -0.00077 93 4XY 0.00524 0.00393 0.00131 0.00262 94 4XZ 0.01021 0.00523 0.00498 0.00025 95 4YZ 0.01087 0.00588 0.00499 0.00088 96 10 B 1S 1.99327 0.99656 0.99671 -0.00015 97 2S 0.57127 0.28874 0.28253 0.00622 98 2PX 0.58758 0.29918 0.28840 0.01077 99 2PY 0.41912 0.29198 0.12714 0.16483 100 2PZ 0.58140 0.36108 0.22031 0.14077 101 3S 0.19213 0.11469 0.07744 0.03725 102 3PX 0.16120 0.09122 0.06998 0.02123 103 3PY 0.22436 0.16247 0.06189 0.10058 104 3PZ 0.37783 0.26324 0.11459 0.14866 105 4XX 0.02580 0.01101 0.01479 -0.00378 106 4YY 0.00368 0.00410 -0.00042 0.00452 107 4ZZ 0.00098 0.00160 -0.00062 0.00221 108 4XY 0.01169 0.00626 0.00543 0.00083 109 4XZ 0.01218 0.00602 0.00616 -0.00014 110 4YZ 0.00409 0.00210 0.00198 0.00012 111 11 H 1S 0.51053 0.24957 0.26096 -0.01139 112 2S 0.70707 0.33465 0.37242 -0.03776 113 3PX 0.00376 0.00195 0.00182 0.00013 114 3PY 0.00118 0.00091 0.00027 0.00065 115 3PZ 0.00244 0.00189 0.00055 0.00134 116 12 H 1S 0.51053 0.24957 0.26096 -0.01139 117 2S 0.70707 0.33465 0.37242 -0.03776 118 3PX 0.00376 0.00195 0.00182 0.00013 119 3PY 0.00118 0.00091 0.00027 0.00065 120 3PZ 0.00244 0.00189 0.00055 0.00134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 1.036214 -0.000421 -0.000171 -0.000421 -0.007048 0.000389 2 H -0.000421 0.999112 -0.000421 -0.000170 -0.005245 -0.006354 3 H -0.000171 -0.000421 1.036214 -0.000421 -0.007039 0.247309 4 H -0.000421 -0.000170 -0.000421 0.999112 -0.005246 -0.006356 5 B -0.007048 -0.005245 -0.007039 -0.005246 4.245128 0.303119 6 B 0.000389 -0.006354 0.247309 -0.006356 0.303119 3.564936 7 B -0.007039 0.000908 -0.007041 0.249777 -0.000346 0.303160 8 B -0.007036 0.249777 -0.007044 0.000908 -0.000346 0.303152 9 B 0.247309 -0.006356 0.000389 -0.006354 0.303136 -0.036740 10 B -0.007045 -0.005245 -0.007044 -0.005244 0.089753 0.303129 11 H -0.000421 -0.000296 -0.000421 -0.000296 0.000908 -0.006352 12 H -0.000421 -0.000296 -0.000421 -0.000296 0.249783 -0.006358 7 8 9 10 11 12 1 H -0.007039 -0.007036 0.247309 -0.007045 -0.000421 -0.000421 2 H 0.000908 0.249777 -0.006356 -0.005245 -0.000296 -0.000296 3 H -0.007041 -0.007044 0.000389 -0.007044 -0.000421 -0.000421 4 H 0.249777 0.000908 -0.006354 -0.005244 -0.000296 -0.000296 5 B -0.000346 -0.000346 0.303136 0.089753 0.000908 0.249783 6 B 0.303160 0.303152 -0.036740 0.303129 -0.006352 -0.006358 7 B 4.245062 0.089744 0.303144 -0.000339 -0.005246 -0.005243 8 B 0.089744 4.245062 0.303151 -0.000341 -0.005245 -0.005244 9 B 0.303144 0.303151 3.564936 0.303129 -0.006355 -0.006354 10 B -0.000339 -0.000341 0.303129 4.245112 0.249782 0.000908 11 H -0.005246 -0.005245 -0.006355 0.249782 0.999100 -0.000170 12 H -0.005243 -0.005244 -0.006354 0.000908 -0.000170 0.999100 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001472 0.000004 0.000005 0.000004 -0.001228 0.000000 2 H 0.000004 -0.065095 0.000004 0.000006 -0.003104 0.001240 3 H 0.000005 0.000004 0.001472 0.000004 -0.001222 0.008878 4 H 0.000004 0.000006 0.000004 -0.065095 -0.003104 0.001240 5 B -0.001228 -0.003104 -0.001222 -0.003104 0.944211 -0.006914 6 B 0.000000 0.001240 0.008878 0.001240 -0.006914 -0.172490 7 B -0.001219 0.000939 -0.001224 0.020719 -0.201762 -0.006876 8 B -0.001219 0.020719 -0.001224 0.000939 -0.201762 -0.006883 9 B 0.008878 0.001240 0.000000 0.001240 -0.006895 0.006983 10 B -0.001227 -0.003104 -0.001222 -0.003104 0.094065 -0.006905 11 H 0.000004 0.000060 0.000004 0.000060 0.000939 0.001240 12 H 0.000004 0.000060 0.000004 0.000060 0.020719 0.001240 7 8 9 10 11 12 1 H -0.001219 -0.001219 0.008878 -0.001227 0.000004 0.000004 2 H 0.000939 0.020719 0.001240 -0.003104 0.000060 0.000060 3 H -0.001224 -0.001224 0.000000 -0.001222 0.000004 0.000004 4 H 0.020719 0.000939 0.001240 -0.003104 0.000060 0.000060 5 B -0.201762 -0.201762 -0.006895 0.094065 0.000939 0.020719 6 B -0.006876 -0.006883 0.006983 -0.006905 0.001240 0.001240 7 B 0.944126 0.094055 -0.006893 -0.201755 -0.003104 -0.003104 8 B 0.094055 0.944129 -0.006885 -0.201756 -0.003104 -0.003104 9 B -0.006893 -0.006885 -0.172490 -0.006905 0.001240 0.001240 10 B -0.201755 -0.201756 -0.006905 0.944180 0.020719 0.000939 11 H -0.003104 -0.003104 0.001240 0.020719 -0.065098 0.000006 12 H -0.003104 -0.003104 0.001240 0.000939 0.000006 -0.065098 Mulliken charges and spin densities: 1 2 1 H -0.253890 0.005478 2 H -0.224993 -0.047032 3 H -0.253890 0.005478 4 H -0.224992 -0.047032 5 B -0.166557 0.633943 6 B 0.036965 -0.179248 7 B -0.166540 0.633902 8 B -0.166539 0.633904 9 B 0.036965 -0.179248 10 B -0.166555 0.633925 11 H -0.224987 -0.047034 12 H -0.224987 -0.047035 Sum of Mulliken charges = -2.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 5 B -0.391544 0.586907 6 B -0.216925 -0.173770 7 B -0.391533 0.586870 8 B -0.391532 0.586872 9 B -0.216925 -0.173770 10 B -0.391542 0.586891 Electronic spatial extent (au): = 422.2388 Charge= -2.0000 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= -58.9821 YY= -59.2575 ZZ= -60.3214 XY= 0.1142 XZ= 0.2384 YZ= -0.6614 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5382 YY= 0.2629 ZZ= -0.8011 XY= 0.1142 XZ= 0.2384 YZ= -0.6614 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -339.0676 YYYY= -322.6110 ZZZZ= -322.7890 XXXY= -12.1785 XXXZ= -3.0546 YYYX= 9.0040 YYYZ= 14.1886 ZZZX= 5.8118 ZZZY= -11.8990 XXYY= -91.0187 XXZZ= -94.9425 YYZZ= -112.4571 XXYZ= -4.8409 YYXZ= -1.8376 ZZXY= 3.6150 N-N= 1.503746195666D+02 E-N=-6.657003388756D+02 KE= 1.514959693495D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -6.329020 10.797828 2 O -6.328681 10.798398 3 O -6.328680 10.798397 4 O -6.328365 10.801580 5 O -6.321820 10.807043 6 O -6.321782 10.808997 7 O -0.334709 1.032248 8 O -0.102084 0.914738 9 O -0.102083 0.914737 10 O -0.086650 0.890858 11 O -0.034718 0.639365 12 O -0.013692 0.789870 13 O -0.005994 0.777913 14 O 0.074864 0.863315 15 O 0.074868 0.863319 16 O 0.078714 0.857399 17 O 0.125251 0.792323 18 O 0.145750 0.777508 19 O 0.145751 0.777504 20 O 0.393476 0.876565 21 V 0.444288 0.848070 22 V 0.444290 0.848066 23 V 0.459914 0.740211 24 V 0.509228 0.834576 25 V 0.509304 0.814103 26 V 0.509305 0.814111 27 V 0.524258 1.197261 28 V 0.530937 1.189133 29 V 0.578733 1.028939 30 V 0.578734 1.028934 31 V 0.586661 1.025514 32 V 0.613245 0.893702 33 V 0.623844 0.876309 34 V 0.623847 0.876304 35 V 0.724778 1.298202 36 V 0.728339 1.184915 37 V 0.741746 1.202019 38 V 0.741747 1.202023 39 V 0.844590 1.583337 40 V 0.848493 1.649608 41 V 0.857156 1.687559 42 V 0.857158 1.687563 43 V 0.861175 1.698077 44 V 0.874349 1.631594 45 V 0.883525 1.656154 46 V 0.883526 1.656160 47 V 0.890782 1.602939 48 V 0.895806 1.503863 49 V 0.996314 2.048191 50 V 1.011017 2.061371 51 V 1.011020 2.061381 52 V 1.114096 1.660745 53 V 1.143517 1.942144 54 V 1.143519 1.942143 55 V 1.147378 1.927211 56 V 1.213671 2.074137 57 V 1.213673 2.074146 58 V 1.221470 2.096244 59 V 1.227612 1.651387 60 V 1.331551 2.466717 61 V 1.334098 2.461639 62 V 1.539292 2.100490 63 V 1.539297 2.100492 64 V 1.544997 2.107778 65 V 1.567196 2.335839 66 V 1.571179 2.291396 67 V 1.672242 2.679585 68 V 1.736242 2.276925 69 V 1.736244 2.276907 70 V 1.748311 2.529893 71 V 1.748316 2.529891 72 V 1.753327 2.526795 73 V 1.756860 2.265282 74 V 1.979577 2.474858 75 V 1.979580 2.474860 76 V 1.993066 2.469448 77 V 2.035174 2.939246 78 V 2.035179 2.939255 79 V 2.035273 2.946686 80 V 2.082734 2.569536 81 V 2.106308 2.569171 82 V 2.264801 2.918792 83 V 2.273932 2.903953 84 V 2.392001 2.965699 85 V 2.392005 2.965703 86 V 2.397891 3.009702 87 V 2.404421 2.965207 88 V 2.408190 3.006935 89 V 2.408194 3.006944 90 V 2.459458 2.988804 91 V 2.468664 3.295811 92 V 2.468667 3.295823 93 V 2.480103 3.285825 94 V 2.635831 3.514729 95 V 2.641347 3.503680 96 V 2.651334 3.076079 97 V 2.656879 3.077272 98 V 2.656880 3.077273 99 V 2.706252 3.887305 100 V 2.849612 3.522395 101 V 2.849615 3.522391 102 V 2.853621 3.528602 103 V 2.868359 3.376992 104 V 2.868361 3.377005 105 V 2.868627 3.367413 106 V 3.065260 3.662282 107 V 3.075453 3.667662 108 V 3.075457 3.667672 109 V 3.370539 4.853967 110 V 3.460884 4.484247 111 V 3.460885 4.484254 112 V 3.465212 4.481999 113 V 3.676537 5.511483 114 V 3.682048 5.499662 115 V 4.234549 8.063652 116 V 4.234552 8.063655 117 V 4.248984 8.069564 118 V 4.383262 8.715221 119 V 4.421639 7.392033 120 V 4.429766 7.428493 Orbital energies and kinetic energies (beta): 1 2 1 O -6.324005 10.804591 2 O -6.323597 10.804845 3 O -6.323227 10.807901 4 O -6.323226 10.807901 5 O -6.323090 10.809992 6 O -6.322947 10.811149 7 O -0.321632 1.029828 8 O -0.082077 0.894592 9 O -0.075257 0.879983 10 O -0.075257 0.879981 11 O -0.028602 0.633301 12 O -0.004182 0.775260 13 O -0.003590 0.769162 14 O 0.085851 0.879627 15 O 0.086290 0.886263 16 O 0.086293 0.886268 17 O 0.164736 0.777713 18 O 0.164737 0.777710 19 V 0.222885 0.749357 20 V 0.466023 0.823789 21 V 0.466025 0.823789 22 V 0.467476 0.736185 23 V 0.468278 0.829566 24 V 0.517069 0.804092 25 V 0.517070 0.804103 26 V 0.519509 0.806010 27 V 0.537809 1.182499 28 V 0.539299 1.182315 29 V 0.586479 1.032930 30 V 0.586743 1.037018 31 V 0.586744 1.037012 32 V 0.634470 0.837294 33 V 0.636028 0.856727 34 V 0.636030 0.856724 35 V 0.731440 1.294166 36 V 0.750036 1.199061 37 V 0.750037 1.199063 38 V 0.750592 1.227410 39 V 0.853645 1.548430 40 V 0.854685 1.541229 41 V 0.869715 1.668598 42 V 0.869717 1.668603 43 V 0.873756 1.669451 44 V 0.894624 1.682482 45 V 0.894625 1.682488 46 V 0.898265 1.675653 47 V 0.901937 1.662021 48 V 0.902313 1.664365 49 V 1.020887 2.082844 50 V 1.020889 2.082853 51 V 1.023470 2.100106 52 V 1.120592 1.674884 53 V 1.154964 1.947410 54 V 1.154966 1.947408 55 V 1.156374 1.957993 56 V 1.219144 2.107569 57 V 1.219145 2.107577 58 V 1.220474 2.093159 59 V 1.251030 1.651032 60 V 1.334556 2.480990 61 V 1.336517 2.481477 62 V 1.555955 2.103980 63 V 1.559851 2.104906 64 V 1.559856 2.104908 65 V 1.586783 2.289540 66 V 1.587139 2.283827 67 V 1.675162 2.671214 68 V 1.756783 2.528983 69 V 1.756788 2.528985 70 V 1.758584 2.531123 71 V 1.763764 2.267513 72 V 1.765154 2.265853 73 V 1.765156 2.265844 74 V 1.997274 2.471599 75 V 2.004275 2.471011 76 V 2.004278 2.471013 77 V 2.042452 2.941277 78 V 2.042457 2.941288 79 V 2.046378 2.936105 80 V 2.114852 2.569526 81 V 2.121588 2.569536 82 V 2.285749 2.911386 83 V 2.288542 2.917428 84 V 2.408864 2.963126 85 V 2.408951 3.005284 86 V 2.410347 2.963670 87 V 2.410351 2.963675 88 V 2.412353 3.004471 89 V 2.412357 3.004480 90 V 2.481371 3.285751 91 V 2.481375 3.285763 92 V 2.481624 3.290032 93 V 2.485835 2.987947 94 V 2.645145 3.502727 95 V 2.645946 3.500087 96 V 2.653592 3.078198 97 V 2.658041 3.077981 98 V 2.658042 3.077981 99 V 2.711612 3.887002 100 V 2.853992 3.532364 101 V 2.853995 3.532366 102 V 2.856515 3.534286 103 V 2.872430 3.371690 104 V 2.872432 3.371695 105 V 2.875489 3.370202 106 V 3.075353 3.671193 107 V 3.079296 3.669710 108 V 3.079300 3.669720 109 V 3.374199 4.846043 110 V 3.462587 4.479894 111 V 3.462588 4.479901 112 V 3.464540 4.481244 113 V 3.683468 5.485719 114 V 3.684139 5.487464 115 V 4.248309 8.064999 116 V 4.249133 8.067821 117 V 4.249136 8.067823 118 V 4.391433 8.748513 119 V 4.433644 7.410302 120 V 4.434000 7.415355 Total kinetic energy from orbitals= 1.514959693495D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00080 1.77972 0.63505 0.59365 2 H(1) -0.00955 -21.33950 -7.61447 -7.11809 3 H(1) 0.00080 1.77972 0.63505 0.59365 4 H(1) -0.00955 -21.33948 -7.61446 -7.11808 5 B(11) 0.02029 14.55332 5.19299 4.85447 6 B(11) -0.03221 -23.10291 -8.24369 -7.70630 7 B(11) 0.02029 14.55206 5.19254 4.85404 8 B(11) 0.02029 14.55214 5.19257 4.85407 9 B(11) -0.03221 -23.10291 -8.24369 -7.70630 10 B(11) 0.02029 14.55246 5.19268 4.85418 11 H(1) -0.00955 -21.34045 -7.61480 -7.11841 12 H(1) -0.00955 -21.34076 -7.61491 -7.11851 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004363 -0.002131 0.006494 2 Atom -0.018951 0.021705 -0.002754 3 Atom -0.004364 -0.002131 0.006494 4 Atom -0.018951 0.021704 -0.002753 5 Atom -0.155574 0.096712 0.058862 6 Atom -0.008713 -0.004252 0.012965 7 Atom 0.112710 -0.117638 0.004928 8 Atom 0.112709 -0.117641 0.004932 9 Atom -0.008712 -0.004254 0.012965 10 Atom -0.155569 0.096712 0.058857 11 Atom 0.029147 -0.016727 -0.012421 12 Atom 0.029148 -0.016727 -0.012421 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000926 -0.001934 0.005360 2 Atom -0.005832 0.001416 -0.016660 3 Atom -0.000926 -0.001933 0.005360 4 Atom -0.005831 0.001416 -0.016660 5 Atom -0.043111 -0.014203 -0.031664 6 Atom -0.001850 -0.003861 0.010701 7 Atom 0.034013 -0.004793 0.084320 8 Atom 0.034015 -0.004793 0.084317 9 Atom -0.001849 -0.003861 0.010702 10 Atom -0.043112 -0.014206 -0.031668 11 Atom 0.007995 0.003103 0.004135 12 Atom 0.007995 0.003102 0.004136 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0047 -2.507 -0.894 -0.836 -0.1286 0.8856 -0.4463 1 H(1) Bbb -0.0047 -2.506 -0.894 -0.836 0.9797 0.1833 0.0815 Bcc 0.0094 5.013 1.789 1.672 -0.1540 0.4268 0.8912 Baa -0.0199 -10.592 -3.779 -3.533 0.9812 0.1725 0.0868 2 H(1) Bbb -0.0110 -5.857 -2.090 -1.954 -0.1539 0.4268 0.8912 Bcc 0.0308 16.449 5.869 5.487 -0.1167 0.8877 -0.4453 Baa -0.0047 -2.507 -0.894 -0.836 -0.1653 0.8781 -0.4491 3 H(1) Bbb -0.0047 -2.506 -0.894 -0.836 0.9741 0.2165 0.0646 Bcc 0.0094 5.013 1.789 1.672 -0.1539 0.4268 0.8912 Baa -0.0199 -10.591 -3.779 -3.533 0.9812 0.1725 0.0868 4 H(1) Bbb -0.0110 -5.857 -2.090 -1.954 -0.1539 0.4268 0.8911 Bcc 0.0308 16.448 5.869 5.487 -0.1166 0.8877 -0.4453 Baa -0.1644 -28.150 -10.045 -9.390 0.9812 0.1725 0.0869 5 B(11) Bbb 0.0462 7.902 2.820 2.636 -0.1540 0.4268 0.8911 Bcc 0.1183 20.248 7.225 6.754 -0.1167 0.8877 -0.4453 Baa -0.0094 -1.606 -0.573 -0.536 0.9811 0.1733 0.0865 6 B(11) Bbb -0.0094 -1.606 -0.573 -0.536 -0.1175 0.8876 -0.4454 Bcc 0.0188 3.212 1.146 1.071 -0.1540 0.4268 0.8911 Baa -0.1644 -28.149 -10.044 -9.390 -0.1167 0.8877 -0.4453 7 B(11) Bbb 0.0461 7.900 2.819 2.635 -0.1539 0.4268 0.8911 Bcc 0.1183 20.249 7.225 6.754 0.9812 0.1725 0.0869 Baa -0.1644 -28.149 -10.044 -9.390 -0.1167 0.8877 -0.4453 8 B(11) Bbb 0.0461 7.900 2.819 2.635 -0.1539 0.4268 0.8911 Bcc 0.1183 20.249 7.225 6.754 0.9812 0.1725 0.0869 Baa -0.0094 -1.606 -0.573 -0.536 -0.1131 0.8884 -0.4450 9 B(11) Bbb -0.0094 -1.606 -0.573 -0.536 0.9816 0.1693 0.0885 Bcc 0.0188 3.212 1.146 1.071 -0.1540 0.4268 0.8911 Baa -0.1644 -28.149 -10.044 -9.390 0.9812 0.1725 0.0869 10 B(11) Bbb 0.0461 7.901 2.819 2.635 -0.1540 0.4268 0.8911 Bcc 0.1183 20.248 7.225 6.754 -0.1167 0.8877 -0.4453 Baa -0.0199 -10.592 -3.779 -3.533 -0.1167 0.8877 -0.4453 11 H(1) Bbb -0.0110 -5.856 -2.090 -1.953 -0.1540 0.4268 0.8911 Bcc 0.0308 16.448 5.869 5.487 0.9812 0.1725 0.0869 Baa -0.0199 -10.592 -3.780 -3.533 -0.1167 0.8877 -0.4453 12 H(1) Bbb -0.0110 -5.856 -2.090 -1.953 -0.1539 0.4268 0.8912 Bcc 0.0308 16.449 5.869 5.487 0.9812 0.1725 0.0869 --------------------------------------------------------------------------------- ******************************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: B6H6 energy Storage needed: 43764 in NPA, 58119 in NBO ( 268434592 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 H 1 S Val( 1S) 1.06047 2 H 1 S Ryd( 2S) 0.00050 3 H 1 px Ryd( 2p) 0.00005 4 H 1 py Ryd( 2p) 0.00010 5 H 1 pz Ryd( 2p) 0.00026 6 H 2 S Val( 1S) 1.06571 7 H 2 S Ryd( 2S) 0.00061 8 H 2 px Ryd( 2p) 0.00002 9 H 2 py Ryd( 2p) 0.00026 10 H 2 pz Ryd( 2p) 0.00019 11 H 3 S Val( 1S) 1.06047 12 H 3 S Ryd( 2S) 0.00050 13 H 3 px Ryd( 2p) 0.00005 14 H 3 py Ryd( 2p) 0.00010 15 H 3 pz Ryd( 2p) 0.00026 16 H 4 S Val( 1S) 1.06571 17 H 4 S Ryd( 2S) 0.00061 18 H 4 px Ryd( 2p) 0.00002 19 H 4 py Ryd( 2p) 0.00026 20 H 4 pz Ryd( 2p) 0.00019 21 B 5 S Cor( 1S) 1.99841 22 B 5 S Val( 2S) 0.69694 23 B 5 S Ryd( 3S) 0.00476 24 B 5 S Ryd( 4S) 0.00005 25 B 5 px Val( 2p) 0.94886 26 B 5 px Ryd( 3p) 0.00506 27 B 5 py Val( 2p) 0.65171 28 B 5 py Ryd( 3p) 0.00410 29 B 5 pz Val( 2p) 0.94655 30 B 5 pz Ryd( 3p) 0.00960 31 B 5 dxy Ryd( 3d) 0.00084 32 B 5 dxz Ryd( 3d) 0.00091 33 B 5 dyz Ryd( 3d) 0.00044 34 B 5 dx2y2 Ryd( 3d) 0.00076 35 B 5 dz2 Ryd( 3d) 0.00066 36 B 6 S Cor( 1S) 1.99844 37 B 6 S Val( 2S) 0.68164 38 B 6 S Ryd( 3S) 0.00442 39 B 6 S Ryd( 4S) 0.00005 40 B 6 px Val( 2p) 0.80381 41 B 6 px Ryd( 3p) 0.00194 42 B 6 py Val( 2p) 0.83035 43 B 6 py Ryd( 3p) 0.00279 44 B 6 pz Val( 2p) 0.93283 45 B 6 pz Ryd( 3p) 0.00609 46 B 6 dxy Ryd( 3d) 0.00044 47 B 6 dxz Ryd( 3d) 0.00077 48 B 6 dyz Ryd( 3d) 0.00080 49 B 6 dx2y2 Ryd( 3d) 0.00053 50 B 6 dz2 Ryd( 3d) 0.00085 51 B 7 S Cor( 1S) 1.99841 52 B 7 S Val( 2S) 0.69694 53 B 7 S Ryd( 3S) 0.00476 54 B 7 S Ryd( 4S) 0.00005 55 B 7 px Val( 2p) 0.56654 56 B 7 px Ryd( 3p) 0.00262 57 B 7 py Val( 2p) 0.95718 58 B 7 py Ryd( 3p) 0.00605 59 B 7 pz Val( 2p) 1.02340 60 B 7 pz Ryd( 3p) 0.01009 61 B 7 dxy Ryd( 3d) 0.00079 62 B 7 dxz Ryd( 3d) 0.00080 63 B 7 dyz Ryd( 3d) 0.00080 64 B 7 dx2y2 Ryd( 3d) 0.00063 65 B 7 dz2 Ryd( 3d) 0.00059 66 B 8 S Cor( 1S) 1.99841 67 B 8 S Val( 2S) 0.69694 68 B 8 S Ryd( 3S) 0.00476 69 B 8 S Ryd( 4S) 0.00005 70 B 8 px Val( 2p) 0.56654 71 B 8 px Ryd( 3p) 0.00262 72 B 8 py Val( 2p) 0.95718 73 B 8 py Ryd( 3p) 0.00605 74 B 8 pz Val( 2p) 1.02340 75 B 8 pz Ryd( 3p) 0.01009 76 B 8 dxy Ryd( 3d) 0.00079 77 B 8 dxz Ryd( 3d) 0.00080 78 B 8 dyz Ryd( 3d) 0.00080 79 B 8 dx2y2 Ryd( 3d) 0.00063 80 B 8 dz2 Ryd( 3d) 0.00059 81 B 9 S Cor( 1S) 1.99844 82 B 9 S Val( 2S) 0.68164 83 B 9 S Ryd( 3S) 0.00442 84 B 9 S Ryd( 4S) 0.00005 85 B 9 px Val( 2p) 0.80381 86 B 9 px Ryd( 3p) 0.00194 87 B 9 py Val( 2p) 0.83035 88 B 9 py Ryd( 3p) 0.00279 89 B 9 pz Val( 2p) 0.93283 90 B 9 pz Ryd( 3p) 0.00609 91 B 9 dxy Ryd( 3d) 0.00044 92 B 9 dxz Ryd( 3d) 0.00077 93 B 9 dyz Ryd( 3d) 0.00080 94 B 9 dx2y2 Ryd( 3d) 0.00053 95 B 9 dz2 Ryd( 3d) 0.00085 96 B 10 S Cor( 1S) 1.99841 97 B 10 S Val( 2S) 0.69694 98 B 10 S Ryd( 3S) 0.00476 99 B 10 S Ryd( 4S) 0.00005 100 B 10 px Val( 2p) 0.94886 101 B 10 px Ryd( 3p) 0.00506 102 B 10 py Val( 2p) 0.65171 103 B 10 py Ryd( 3p) 0.00410 104 B 10 pz Val( 2p) 0.94655 105 B 10 pz Ryd( 3p) 0.00960 106 B 10 dxy Ryd( 3d) 0.00084 107 B 10 dxz Ryd( 3d) 0.00091 108 B 10 dyz Ryd( 3d) 0.00044 109 B 10 dx2y2 Ryd( 3d) 0.00076 110 B 10 dz2 Ryd( 3d) 0.00066 111 H 11 S Val( 1S) 1.06571 112 H 11 S Ryd( 2S) 0.00061 113 H 11 px Ryd( 2p) 0.00029 114 H 11 py Ryd( 2p) 0.00005 115 H 11 pz Ryd( 2p) 0.00014 116 H 12 S Val( 1S) 1.06571 117 H 12 S Ryd( 2S) 0.00061 118 H 12 px Ryd( 2p) 0.00029 119 H 12 py Ryd( 2p) 0.00005 120 H 12 pz Ryd( 2p) 0.00014 WARNING: 1 low occupancy (<1.9990e) core orbital found on B 5 1 low occupancy (<1.9990e) core orbital found on B 6 1 low occupancy (<1.9990e) core orbital found on B 7 1 low occupancy (<1.9990e) core orbital found on B 8 1 low occupancy (<1.9990e) core orbital found on B 9 1 low occupancy (<1.9990e) core orbital found on B 10 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.06138 0.00000 1.06047 0.00090 1.06138 H 2 -0.06681 0.00000 1.06571 0.00109 1.06681 H 3 -0.06138 0.00000 1.06047 0.00090 1.06138 H 4 -0.06681 0.00000 1.06571 0.00109 1.06681 B 5 -0.26964 1.99841 3.24406 0.02717 5.26964 B 6 -0.26573 1.99844 3.24862 0.01867 5.26573 B 7 -0.26964 1.99841 3.24406 0.02717 5.26964 B 8 -0.26964 1.99841 3.24406 0.02717 5.26964 B 9 -0.26573 1.99844 3.24862 0.01867 5.26573 B 10 -0.26964 1.99841 3.24405 0.02717 5.26964 H 11 -0.06680 0.00000 1.06571 0.00109 1.06680 H 12 -0.06680 0.00000 1.06571 0.00109 1.06680 ======================================================================= * Total * -2.00000 11.99054 25.85726 0.15220 38.00000 Natural Population -------------------------------------------------------- Core 11.99054 ( 99.9212% of 12) Valence 25.85726 ( 99.4510% of 26) Natural Minimal Basis 37.84780 ( 99.5995% of 38) Natural Rydberg Basis 0.15220 ( 0.4005% of 38) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.06) H 2 1S( 1.07) H 3 1S( 1.06) H 4 1S( 1.07) B 5 [core]2S( 0.70)2p( 2.55)3p( 0.02) B 6 [core]2S( 0.68)2p( 2.57)3p( 0.01) B 7 [core]2S( 0.70)2p( 2.55)3p( 0.02) B 8 [core]2S( 0.70)2p( 2.55)3p( 0.02) B 9 [core]2S( 0.68)2p( 2.57)3p( 0.01) B 10 [core]2S( 0.70)2p( 2.55)3p( 0.02) H 11 1S( 1.07) H 12 1S( 1.07) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.53120 0.36489 2 H 1 S Ryd( 2S) 0.00023 1.09285 3 H 1 px Ryd( 2p) 0.00002 2.69093 4 H 1 py Ryd( 2p) 0.00005 2.79991 5 H 1 pz Ryd( 2p) 0.00013 3.22076 6 H 2 S Val( 1S) 0.52143 0.36141 7 H 2 S Ryd( 2S) 0.00031 1.08369 8 H 2 px Ryd( 2p) 0.00002 2.68133 9 H 2 py Ryd( 2p) 0.00013 3.21562 10 H 2 pz Ryd( 2p) 0.00015 2.81085 11 H 3 S Val( 1S) 0.53120 0.36489 12 H 3 S Ryd( 2S) 0.00023 1.09285 13 H 3 px Ryd( 2p) 0.00002 2.69094 14 H 3 py Ryd( 2p) 0.00005 2.79991 15 H 3 pz Ryd( 2p) 0.00013 3.22076 16 H 4 S Val( 1S) 0.52143 0.36141 17 H 4 S Ryd( 2S) 0.00031 1.08369 18 H 4 px Ryd( 2p) 0.00002 2.68133 19 H 4 py Ryd( 2p) 0.00013 3.21562 20 H 4 pz Ryd( 2p) 0.00015 2.81085 21 B 5 S Cor( 1S) 0.99923 -6.21258 22 B 5 S Val( 2S) 0.35740 0.36870 23 B 5 S Ryd( 3S) 0.00231 1.73629 24 B 5 S Ryd( 4S) 0.00003 3.93018 25 B 5 px Val( 2p) 0.48375 0.46123 26 B 5 px Ryd( 3p) 0.00273 1.16535 27 B 5 py Val( 2p) 0.45637 0.36970 28 B 5 py Ryd( 3p) 0.00354 0.89071 29 B 5 pz Val( 2p) 0.60787 0.36370 30 B 5 pz Ryd( 3p) 0.00839 0.88821 31 B 5 dxy Ryd( 3d) 0.00050 2.24854 32 B 5 dxz Ryd( 3d) 0.00044 2.24890 33 B 5 dyz Ryd( 3d) 0.00023 2.02689 34 B 5 dx2y2 Ryd( 3d) 0.00033 2.35372 35 B 5 dz2 Ryd( 3d) 0.00032 2.07618 36 B 6 S Cor( 1S) 0.99924 -6.20904 37 B 6 S Val( 2S) 0.33332 0.40138 38 B 6 S Ryd( 3S) 0.00212 1.77558 39 B 6 S Ryd( 4S) 0.00003 3.95057 40 B 6 px Val( 2p) 0.38033 0.40416 41 B 6 px Ryd( 3p) 0.00105 0.90022 42 B 6 py Val( 2p) 0.39643 0.41446 43 B 6 py Ryd( 3p) 0.00146 0.94166 44 B 6 pz Val( 2p) 0.45860 0.45421 45 B 6 pz Ryd( 3p) 0.00303 1.10173 46 B 6 dxy Ryd( 3d) 0.00033 1.94834 47 B 6 dxz Ryd( 3d) 0.00036 2.19331 48 B 6 dyz Ryd( 3d) 0.00039 2.36983 49 B 6 dx2y2 Ryd( 3d) 0.00037 2.18066 50 B 6 dz2 Ryd( 3d) 0.00039 2.39108 51 B 7 S Cor( 1S) 0.99923 -6.21258 52 B 7 S Val( 2S) 0.35740 0.36870 53 B 7 S Ryd( 3S) 0.00231 1.73631 54 B 7 S Ryd( 4S) 0.00003 3.93019 55 B 7 px Val( 2p) 0.41556 0.36913 56 B 7 px Ryd( 3p) 0.00227 0.88488 57 B 7 py Val( 2p) 0.51085 0.44329 58 B 7 py Ryd( 3p) 0.00391 1.11481 59 B 7 pz Val( 2p) 0.62156 0.38221 60 B 7 pz Ryd( 3p) 0.00848 0.94459 61 B 7 dxy Ryd( 3d) 0.00049 2.17444 62 B 7 dxz Ryd( 3d) 0.00043 1.90799 63 B 7 dyz Ryd( 3d) 0.00034 2.34912 64 B 7 dx2y2 Ryd( 3d) 0.00029 2.31415 65 B 7 dz2 Ryd( 3d) 0.00027 2.20855 66 B 8 S Cor( 1S) 0.99923 -6.21258 67 B 8 S Val( 2S) 0.35740 0.36870 68 B 8 S Ryd( 3S) 0.00231 1.73631 69 B 8 S Ryd( 4S) 0.00003 3.93019 70 B 8 px Val( 2p) 0.41556 0.36913 71 B 8 px Ryd( 3p) 0.00227 0.88488 72 B 8 py Val( 2p) 0.51085 0.44329 73 B 8 py Ryd( 3p) 0.00391 1.11481 74 B 8 pz Val( 2p) 0.62156 0.38221 75 B 8 pz Ryd( 3p) 0.00848 0.94459 76 B 8 dxy Ryd( 3d) 0.00049 2.17444 77 B 8 dxz Ryd( 3d) 0.00043 1.90799 78 B 8 dyz Ryd( 3d) 0.00034 2.34912 79 B 8 dx2y2 Ryd( 3d) 0.00029 2.31415 80 B 8 dz2 Ryd( 3d) 0.00027 2.20854 81 B 9 S Cor( 1S) 0.99924 -6.20904 82 B 9 S Val( 2S) 0.33332 0.40138 83 B 9 S Ryd( 3S) 0.00212 1.77558 84 B 9 S Ryd( 4S) 0.00003 3.95057 85 B 9 px Val( 2p) 0.38033 0.40416 86 B 9 px Ryd( 3p) 0.00105 0.90021 87 B 9 py Val( 2p) 0.39643 0.41446 88 B 9 py Ryd( 3p) 0.00146 0.94166 89 B 9 pz Val( 2p) 0.45860 0.45421 90 B 9 pz Ryd( 3p) 0.00303 1.10173 91 B 9 dxy Ryd( 3d) 0.00033 1.94834 92 B 9 dxz Ryd( 3d) 0.00036 2.19330 93 B 9 dyz Ryd( 3d) 0.00039 2.36983 94 B 9 dx2y2 Ryd( 3d) 0.00037 2.18066 95 B 9 dz2 Ryd( 3d) 0.00039 2.39107 96 B 10 S Cor( 1S) 0.99923 -6.21258 97 B 10 S Val( 2S) 0.35740 0.36870 98 B 10 S Ryd( 3S) 0.00231 1.73629 99 B 10 S Ryd( 4S) 0.00003 3.93018 100 B 10 px Val( 2p) 0.48375 0.46123 101 B 10 px Ryd( 3p) 0.00273 1.16535 102 B 10 py Val( 2p) 0.45636 0.36970 103 B 10 py Ryd( 3p) 0.00354 0.89071 104 B 10 pz Val( 2p) 0.60786 0.36370 105 B 10 pz Ryd( 3p) 0.00838 0.88821 106 B 10 dxy Ryd( 3d) 0.00050 2.24854 107 B 10 dxz Ryd( 3d) 0.00044 2.24890 108 B 10 dyz Ryd( 3d) 0.00023 2.02689 109 B 10 dx2y2 Ryd( 3d) 0.00033 2.35372 110 B 10 dz2 Ryd( 3d) 0.00032 2.07618 111 H 11 S Val( 1S) 0.52142 0.36141 112 H 11 S Ryd( 2S) 0.00031 1.08369 113 H 11 px Ryd( 2p) 0.00013 3.33552 114 H 11 py Ryd( 2p) 0.00004 2.69292 115 H 11 pz Ryd( 2p) 0.00012 2.67935 116 H 12 S Val( 1S) 0.52142 0.36141 117 H 12 S Ryd( 2S) 0.00031 1.08369 118 H 12 px Ryd( 2p) 0.00013 3.33552 119 H 12 py Ryd( 2p) 0.00004 2.69292 120 H 12 pz Ryd( 2p) 0.00012 2.67935 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.03164 0.00000 0.53120 0.00044 0.53164 H 2 -0.02204 0.00000 0.52143 0.00061 0.52204 H 3 -0.03164 0.00000 0.53120 0.00044 0.53164 H 4 -0.02204 0.00000 0.52143 0.00061 0.52204 B 5 -0.42342 0.99923 1.90539 0.01880 2.92342 B 6 -0.07747 0.99924 1.56869 0.00953 2.57747 B 7 -0.42341 0.99923 1.90537 0.01880 2.92341 B 8 -0.42341 0.99923 1.90537 0.01880 2.92341 B 9 -0.07747 0.99924 1.56869 0.00953 2.57747 B 10 -0.42341 0.99923 1.90538 0.01880 2.92341 H 11 -0.02204 0.00000 0.52142 0.00061 0.52204 H 12 -0.02204 0.00000 0.52142 0.00061 0.52204 ======================================================================= * Total * -2.00000 5.99541 13.90700 0.09759 20.00000 Natural Population -------------------------------------------------------- Core 5.99541 ( 99.9234% of 6) Valence 13.90700 ( 99.3357% of 14) Natural Minimal Basis 19.90241 ( 99.5120% of 20) Natural Rydberg Basis 0.09759 ( 0.4880% of 20) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.53) H 2 1S( 0.52) H 3 1S( 0.53) H 4 1S( 0.52) B 5 [core]2S( 0.36)2p( 1.55)3p( 0.01) B 6 [core]2S( 0.33)2p( 1.24)3p( 0.01) B 7 [core]2S( 0.36)2p( 1.55)3p( 0.01) B 8 [core]2S( 0.36)2p( 1.55)3p( 0.01) B 9 [core]2S( 0.33)2p( 1.24)3p( 0.01) B 10 [core]2S( 0.36)2p( 1.55)3p( 0.01) H 11 1S( 0.52) H 12 1S( 0.52) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 16.25302 3.74698 6 6 0 8 8 10 0.17 2(2) 0.90 16.25302 3.74698 6 6 0 8 8 10 0.17 3(1) 0.80 17.85678 2.14322 6 14 0 0 8 4 0.17 4(2) 0.80 17.85678 2.14322 6 14 0 0 8 4 0.17 The hybrids on atom 5 are linearly dependent. An eigenvalue ( 0.000000) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.200 to 0.250 and the NBO search repeated. The hybrids on atom 7 are linearly dependent. An eigenvalue ( 0.000000) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.250 to 0.300 and the NBO search repeated. 5(1) 0.70 18.26621 1.73379 6 14 0 0 0 7 0.17 6(2) 0.70 18.47804 1.52196 6 14 0 0 0 6 0.17 7(3) 0.70 18.26621 1.73379 6 14 0 0 0 7 0.17 8(4) 0.70 18.47804 1.52196 6 14 0 0 0 6 0.17 9(1) 0.60 16.71010 3.28990 6 10 0 4 4 6 0.17 The hybrids on atom 6 are linearly dependent. An eigenvalue ( 0.000077) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.300 to 0.350 and the NBO search repeated. The hybrids on atom 6 are linearly dependent. An eigenvalue ( 0.000077) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.350 to 0.400 and the NBO search repeated. The hybrids on atom 6 are linearly dependent. An eigenvalue ( 0.000077) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.400 to 0.450 and the NBO search repeated. The hybrids on atom 6 are linearly dependent. An eigenvalue ( 0.000077) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.450 to 0.500 and the NBO search repeated. The hybrids on atom 6 are linearly dependent. An eigenvalue ( 0.000077) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.500 to 0.550 and the NBO search repeated. 10(2) 0.60 16.95295 3.04705 6 10 0 4 3 6 0.17 11(3) 0.60 17.18582 2.81418 6 10 0 4 2 6 0.17 12(4) 0.60 16.95295 3.04705 6 10 0 4 3 6 0.17 13(5) 0.60 17.18582 2.81418 6 10 0 4 2 6 0.17 14(1) 0.50 14.45408 5.54592 6 6 0 8 0 15 0.24 15(2) 0.50 14.83159 5.16841 6 4 0 10 0 12 0.24 16(3) 0.50 14.84821 5.15179 6 5 0 9 0 12 0.24 17(4) 0.50 14.84821 5.15179 6 5 0 9 0 12 0.24 18(1) 0.70 18.47804 1.52196 6 14 0 0 0 6 0.17 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 5.99520 ( 99.920% of 6) Valence Lewis 12.48284 ( 89.163% of 14) ================== ============================ Total Lewis 18.47804 ( 92.390% of 20) ----------------------------------------------------- Valence non-Lewis 1.46536 ( 7.327% of 20) Rydberg non-Lewis 0.05661 ( 0.283% of 20) ================== ============================ Total non-Lewis 1.52196 ( 7.610% of 20) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99360) BD ( 1) H 1 - B 9 ( 52.85%) 0.7270* H 1 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0023 -0.0026 0.0072 0.0150 ( 47.15%) 0.6867* B 9 s( 34.17%)p 1.93( 65.80%)d 0.00( 0.03%) -0.0005 0.5827 0.0466 0.0000 0.1267 0.0010 -0.3599 -0.0031 -0.7158 -0.0053 -0.0016 -0.0043 0.0126 -0.0010 0.0129 2. (0.99155) BD ( 1) H 2 - B 8 ( 52.13%) 0.7220* H 2 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0059 -0.0018 0.0136 -0.0068 ( 47.87%) 0.6919* B 8 s( 37.92%)p 1.64( 62.06%)d 0.00( 0.02%) -0.0007 0.6140 0.0463 -0.0003 0.0919 0.0026 -0.6990 -0.0199 0.3508 0.0100 -0.0024 0.0015 -0.0101 -0.0092 -0.0034 3. (0.99537) BD ( 1) H 3 - B 6 ( 52.55%) 0.7249* H 3 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0023 0.0026 -0.0072 -0.0150 ( 47.45%) 0.6888* B 6 s( 28.56%)p 2.50( 71.41%)d 0.00( 0.03%) -0.0005 0.5322 0.0487 -0.0001 -0.1352 -0.0003 0.4000 0.0018 0.7320 0.0002 -0.0020 -0.0042 0.0106 -0.0026 0.0133 4. (0.99155) BD ( 1) H 4 - B 7 ( 52.13%) 0.7220* H 4 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0059 0.0018 -0.0136 0.0068 ( 47.87%) 0.6919* B 7 s( 37.92%)p 1.64( 62.06%)d 0.00( 0.02%) -0.0007 0.6140 0.0463 -0.0003 -0.0918 -0.0026 0.6990 0.0199 -0.3508 -0.0100 -0.0024 0.0015 -0.0101 -0.0092 -0.0034 5. (0.76908) BD ( 1) B 5 - B 7 ( 50.00%) 0.7071* B 5 s( 30.11%)p 2.32( 69.82%)d 0.00( 0.07%) -0.0026 0.5478 -0.0330 0.0005 0.3178 -0.0506 0.7512 0.0305 -0.1695 -0.0260 0.0244 -0.0073 -0.0019 -0.0024 -0.0067 ( 50.00%) 0.7071* B 7 s( 30.12%)p 2.32( 69.81%)d 0.00( 0.07%) -0.0026 0.5478 -0.0330 0.0005 -0.6236 -0.0495 -0.5519 0.0348 0.0212 -0.0225 0.0203 -0.0099 -0.0047 -0.0107 -0.0072 6. (0.76660) BD ( 1) B 5 - B 8 ( 50.00%) 0.7071* B 5 s( 30.11%)p 2.32( 69.82%)d 0.00( 0.07%) -0.0026 0.5478 -0.0330 0.0005 0.4823 -0.0402 -0.5010 -0.0486 0.4586 0.0136 -0.0183 0.0151 -0.0019 0.0110 -0.0033 ( 50.00%) 0.7071* B 8 s( 30.12%)p 2.32( 69.81%)d 0.00( 0.07%) -0.0026 0.5478 -0.0330 0.0005 -0.7603 -0.0379 0.3085 -0.0501 -0.1439 0.0148 -0.0223 0.0125 -0.0047 0.0027 -0.0039 7. (0.86020) BD ( 1) B 5 - B 9 ( 70.45%) 0.8394* B 5 s( 1.81%)p54.23( 98.15%)d 0.02( 0.04%) -0.0006 -0.1343 0.0081 -0.0001 -0.2541 0.0143 0.4023 -0.0063 0.8686 -0.0163 0.0078 0.0176 0.0050 -0.0057 0.0044 ( 29.55%) 0.5436* B 9 s( 29.46%)p 2.39( 70.43%)d 0.00( 0.11%) -0.0002 -0.5422 0.0250 -0.0001 0.7793 0.0169 -0.2479 0.0213 -0.1780 0.0567 0.0042 0.0196 -0.0151 -0.0207 0.0056 8. (0.99155) BD ( 1) B 5 - H 12 ( 47.87%) 0.6919* B 5 s( 37.92%)p 1.64( 62.06%)d 0.00( 0.02%) -0.0007 0.6140 0.0463 -0.0003 -0.7727 -0.0220 -0.1358 -0.0039 -0.0683 -0.0020 0.0042 0.0023 -0.0002 0.0114 -0.0074 ( 52.13%) 0.7220* H 12 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0059 0.0151 0.0027 0.0013 9. (0.87290) BD ( 1) B 6 - B 7 ( 30.47%) 0.5520* B 6 s( 20.69%)p 3.83( 79.23%)d 0.00( 0.08%) 0.0002 0.4543 -0.0214 0.0001 -0.0455 -0.0108 0.5917 0.0467 -0.6610 0.0297 0.0002 -0.0012 -0.0156 -0.0033 0.0239 ( 69.53%) 0.8338* B 7 s( 1.81%)p54.29( 98.15%)d 0.02( 0.04%) 0.0006 0.1342 -0.0081 0.0001 -0.1396 0.0016 0.3277 0.0020 0.9242 -0.0225 0.0039 0.0012 -0.0143 0.0071 0.0132 10. (0.76907) BD ( 1) B 7 - B 10 ( 50.00%) 0.7071* B 7 s( 30.11%)p 2.32( 69.82%)d 0.00( 0.07%) -0.0026 0.5478 -0.0330 0.0005 0.7603 0.0379 -0.3085 0.0501 0.1439 -0.0148 -0.0223 0.0125 -0.0047 0.0027 -0.0039 ( 50.00%) 0.7071* B 10 s( 30.12%)p 2.32( 69.81%)d 0.00( 0.07%) -0.0026 0.5478 -0.0330 0.0005 -0.5195 0.0410 0.6039 0.0466 -0.2438 -0.0179 -0.0203 0.0107 -0.0029 0.0122 -0.0040 11. (0.86308) BD ( 1) B 8 - B 9 ( 69.73%) 0.8351* B 8 s( 1.81%)p54.30( 98.15%)d 0.02( 0.04%) -0.0006 -0.1342 0.0081 -0.0001 -0.1396 0.0016 0.3277 0.0020 0.9242 -0.0225 -0.0039 -0.0012 0.0143 -0.0071 -0.0132 ( 30.27%) 0.5502* B 9 s( 6.65%)p14.02( 93.22%)d 0.02( 0.13%) -0.0002 -0.2576 0.0131 0.0000 -0.0788 -0.0082 0.7506 0.0419 -0.6005 0.0099 0.0013 0.0007 0.0236 0.0096 -0.0257 12. (0.76659) BD ( 1) B 8 - B 10 ( 50.00%) 0.7071* B 8 s( 30.12%)p 2.32( 69.81%)d 0.00( 0.07%) -0.0026 0.5478 -0.0330 0.0005 0.6236 0.0495 0.5519 -0.0348 -0.0212 0.0225 0.0203 -0.0099 -0.0047 -0.0107 -0.0072 ( 50.00%) 0.7071* B 10 s( 30.12%)p 2.32( 69.81%)d 0.00( 0.07%) -0.0026 0.5478 -0.0330 0.0005 -0.3549 0.0514 -0.6483 -0.0325 0.3843 0.0218 0.0224 -0.0117 -0.0029 -0.0012 -0.0074 13. (0.86016) BD ( 1) B 9 - B 10 ( 29.54%) 0.5435* B 9 s( 29.46%)p 2.39( 70.43%)d 0.00( 0.11%) -0.0002 -0.5422 0.0250 -0.0001 -0.6068 -0.0326 -0.4916 0.0126 -0.3007 0.0523 -0.0123 -0.0167 -0.0232 -0.0113 -0.0001 ( 70.46%) 0.8394* B 10 s( 1.80%)p54.42( 98.15%)d 0.02( 0.04%) -0.0006 -0.1340 0.0081 -0.0001 -0.0494 -0.0083 0.4383 -0.0103 0.8868 -0.0183 -0.0087 -0.0186 -0.0030 0.0037 -0.0013 14. (0.99155) BD ( 1) B 10 - H 11 ( 47.87%) 0.6919* B 10 s( 37.92%)p 1.64( 62.06%)d 0.00( 0.02%) -0.0007 0.6140 0.0463 -0.0003 0.7726 0.0220 0.1359 0.0039 0.0685 0.0019 0.0042 0.0023 -0.0002 0.0114 -0.0074 ( 52.13%) 0.7220* H 11 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0059 -0.0151 -0.0027 -0.0013 15. (0.99917) CR ( 1) B 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0032 -0.0001 0.0000 0.0013 -0.0002 0.0008 -0.0001 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (0.99925) CR ( 1) B 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (0.99917) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0032 -0.0001 0.0000 0.0004 0.0000 -0.0019 0.0002 -0.0004 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 18. (0.99917) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0032 -0.0001 0.0000 -0.0004 0.0000 0.0019 -0.0002 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 19. (0.99925) CR ( 1) B 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (0.99917) CR ( 1) B 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0032 -0.0001 0.0000 -0.0017 0.0002 0.0003 0.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (0.37855) LP*( 1) B 6 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0001 0.0000 0.0000 0.9804 0.0261 0.1724 0.0046 0.0868 0.0023 -0.0121 -0.0265 -0.0059 0.0069 -0.0041 22. (0.34762) LP*( 2) B 6 s( 50.50%)p 0.98( 49.45%)d 0.00( 0.05%) 0.0000 0.7099 -0.0321 0.0002 0.1295 -0.0099 -0.6762 0.0192 -0.1209 0.0734 -0.0051 -0.0041 0.0197 -0.0089 -0.0018 23. (0.00024) RY*( 1) H 1 s( 99.62%)p 0.00( 0.38%) -0.0013 0.9981 0.0095 -0.0264 -0.0551 24. (0.00002) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 25. (0.00002) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 4) H 1 s( 0.41%)p99.99( 99.59%) 27. (0.00031) RY*( 1) H 2 s( 99.73%)p 0.00( 0.27%) -0.0051 0.9987 0.0060 -0.0457 0.0231 28. (0.00015) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.1539 -0.4268 -0.8911 29. (0.00001) RY*( 3) H 2 s( 0.29%)p99.99( 99.71%) 30. (0.00002) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 31. (0.00024) RY*( 1) H 3 s( 99.62%)p 0.00( 0.38%) -0.0013 0.9981 -0.0095 0.0264 0.0551 32. (0.00002) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 33. (0.00002) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 34. (0.00000) RY*( 4) H 3 s( 0.41%)p99.99( 99.59%) 35. (0.00031) RY*( 1) H 4 s( 99.73%)p 0.00( 0.27%) -0.0051 0.9987 -0.0060 0.0459 -0.0228 36. (0.00015) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 0.1539 -0.4268 -0.8912 37. (0.00001) RY*( 3) H 4 s( 0.29%)p99.99( 99.71%) 38. (0.00002) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 39. (0.00934) RY*( 1) B 5 s( 0.00%)p 1.00( 98.18%)d 0.02( 1.82%) 0.0000 0.0000 0.0000 0.0000 -0.0025 -0.1523 0.0071 0.4229 0.0149 0.8829 0.0530 0.1160 0.0264 -0.0300 0.0185 40. (0.00081) RY*( 2) B 5 s( 12.68%)p 6.75( 85.65%)d 0.13( 1.66%) 0.0000 0.0623 0.3162 0.1516 0.0423 0.9071 0.0074 0.1594 0.0037 0.0802 0.0363 0.0231 -0.0146 0.0955 -0.0739 41. (0.00064) RY*( 3) B 5 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0071 -0.1163 -0.0541 0.8847 0.0271 -0.4438 -0.0477 0.0251 0.0000 0.0150 0.0038 42. (0.00042) RY*( 4) B 5 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 0.1865 0.0354 -0.6010 0.3609 0.6874 43. (0.00029) RY*( 5) B 5 s( 23.51%)p 0.00( 0.09%)d 3.25( 76.40%) 0.0000 0.0176 0.4576 -0.1593 0.0249 -0.0159 0.0044 -0.0027 0.0023 -0.0013 -0.2584 -0.1087 -0.1022 -0.7329 0.3712 44. (0.00009) RY*( 6) B 5 s( 0.82%)p 0.69( 0.56%)d99.99( 98.61%) 45. (0.00004) RY*( 7) B 5 s( 0.00%)p 1.00( 1.87%)d52.59( 98.13%) 46. (0.00002) RY*( 8) B 5 s( 68.72%)p 0.18( 12.50%)d 0.27( 18.77%) 47. (0.00002) RY*( 9) B 5 s( 0.11%)p 4.19( 0.46%)d99.99( 99.43%) 48. (0.00000) RY*(10) B 5 s( 94.19%)p 0.01( 1.16%)d 0.05( 4.65%) 49. (0.00091) RY*( 1) B 6 s( 10.06%)p 8.65( 86.99%)d 0.29( 2.96%) 0.0000 0.0684 0.2779 0.1365 0.0101 0.1355 -0.0308 -0.3393 -0.0525 -0.8559 -0.0305 -0.0412 0.0961 -0.0581 0.1196 50. (0.00075) RY*( 2) B 6 s( 0.03%)p99.99( 98.40%)d59.18( 1.57%) 0.0000 0.0090 0.0030 0.0133 -0.0028 0.1252 0.0258 -0.9057 -0.0198 0.3835 0.0356 -0.0020 0.0406 0.1083 0.0324 51. (0.00072) RY*( 3) B 6 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 -0.0249 0.9800 -0.0044 0.1722 -0.0022 0.0868 0.0162 0.0357 0.0079 -0.0094 0.0056 52. (0.00044) RY*( 4) B 6 s( 0.37%)p 4.09( 1.50%)d99.99( 98.13%) 0.0000 -0.0064 0.0566 -0.0208 0.0004 0.0089 -0.0049 -0.0917 0.0050 0.0806 -0.2593 -0.0118 -0.4627 -0.8304 0.1011 53. (0.00031) RY*( 5) B 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 0.8509 -0.4471 0.0003 -0.2677 -0.0670 54. (0.00029) RY*( 6) B 6 s( 35.63%)p 0.00( 0.11%)d 1.80( 64.26%) 0.0000 0.0227 0.5770 -0.1511 0.0049 0.0006 -0.0142 -0.0086 -0.0268 0.0106 0.1200 0.1923 -0.4779 0.2018 -0.5675 55. (0.00002) RY*( 7) B 6 s( 16.63%)p 0.21( 3.53%)d 4.80( 79.83%) 56. (0.00001) RY*( 8) B 6 s( 5.07%)p 0.25( 1.25%)d18.49( 93.68%) 57. (0.00002) RY*( 9) B 6 s( 38.20%)p 0.20( 7.64%)d 1.42( 54.16%) 58. (0.00000) RY*(10) B 6 s( 94.28%)p 0.01( 0.74%)d 0.05( 4.98%) 59. (0.00934) RY*( 1) B 7 s( 0.00%)p 1.00( 98.18%)d 0.02( 1.82%) 0.0000 0.0000 0.0000 0.0000 -0.0026 -0.1525 0.0071 0.4230 0.0149 0.8828 0.0254 0.0050 -0.0813 0.0492 0.0922 60. (0.00081) RY*( 2) B 7 s( 12.68%)p 6.75( 85.65%)d 0.13( 1.66%) 0.0000 0.0623 0.3162 0.1516 0.0050 0.1078 -0.0382 -0.8206 0.0193 0.4119 -0.0174 0.0165 -0.0954 -0.0725 -0.0414 61. (0.00064) RY*( 3) B 7 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 -0.0598 0.9778 -0.0105 0.1719 -0.0053 0.0865 0.0477 -0.0250 0.0000 -0.0150 -0.0038 62. (0.00042) RY*( 4) B 7 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 0.3922 0.8610 0.1908 -0.2247 0.1341 63. (0.00029) RY*( 5) B 7 s( 23.51%)p 0.00( 0.09%)d 3.25( 76.40%) 0.0000 0.0176 0.4576 -0.1593 0.0030 -0.0018 -0.0226 0.0143 0.0112 -0.0073 0.1798 -0.0552 0.5569 0.6382 0.1058 64. (0.00009) RY*( 6) B 7 s( 0.82%)p 0.69( 0.57%)d99.99( 98.61%) 65. (0.00004) RY*( 7) B 7 s( 0.00%)p 1.00( 1.87%)d52.59( 98.13%) 66. (0.00002) RY*( 8) B 7 s( 66.82%)p 0.18( 12.17%)d 0.31( 21.01%) 67. (0.00002) RY*( 9) B 7 s( 2.01%)p 0.39( 0.79%)d48.24( 97.19%) 68. (0.00000) RY*(10) B 7 s( 94.19%)p 0.01( 1.16%)d 0.05( 4.65%) 69. (0.00934) RY*( 1) B 8 s( 0.00%)p 1.00( 98.18%)d 0.02( 1.82%) 0.0000 0.0000 0.0000 0.0000 -0.0026 -0.1525 0.0071 0.4230 0.0149 0.8828 -0.0254 -0.0050 0.0813 -0.0492 -0.0922 70. (0.00081) RY*( 2) B 8 s( 12.68%)p 6.75( 85.65%)d 0.13( 1.66%) 0.0000 0.0623 0.3162 0.1516 -0.0050 -0.1079 0.0383 0.8206 -0.0193 -0.4119 -0.0174 0.0165 -0.0954 -0.0725 -0.0414 71. (0.00064) RY*( 3) B 8 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 -0.0598 0.9778 -0.0105 0.1719 -0.0053 0.0865 -0.0477 0.0251 0.0000 0.0150 0.0038 72. (0.00042) RY*( 4) B 8 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 0.3922 0.8610 0.1908 -0.2247 0.1341 73. (0.00029) RY*( 5) B 8 s( 23.51%)p 0.00( 0.09%)d 3.25( 76.40%) 0.0000 0.0176 0.4576 -0.1593 -0.0030 0.0019 0.0226 -0.0143 -0.0112 0.0073 0.1798 -0.0552 0.5569 0.6382 0.1058 74. (0.00009) RY*( 6) B 8 s( 0.82%)p 0.69( 0.57%)d99.99( 98.61%) 75. (0.00004) RY*( 7) B 8 s( 0.00%)p 1.00( 1.87%)d52.59( 98.13%) 76. (0.00002) RY*( 8) B 8 s( 66.82%)p 0.18( 12.17%)d 0.31( 21.01%) 77. (0.00002) RY*( 9) B 8 s( 2.01%)p 0.39( 0.79%)d48.25( 97.19%) 78. (0.00000) RY*(10) B 8 s( 94.19%)p 0.01( 1.16%)d 0.05( 4.65%) 79. (0.00102) RY*( 1) B 9 s( 2.63%)p10.26( 27.04%)d26.69( 70.33%) 0.0000 0.0112 0.1549 0.0471 0.0019 -0.0992 -0.0270 0.4726 0.0321 0.1883 0.2302 0.0232 0.3455 0.7203 -0.1071 80. (0.00090) RY*( 2) B 9 s( 7.87%)p 9.89( 77.89%)d 1.81( 14.24%) 0.0000 0.0660 0.2415 0.1266 -0.0112 -0.1006 0.0419 0.1350 0.0428 0.8642 -0.1140 -0.0509 -0.0220 -0.3174 0.1599 81. (0.00075) RY*( 3) B 9 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0000 0.0000 0.0000 -0.0337 0.9798 -0.0059 0.1712 -0.0030 0.0872 -0.0176 -0.0384 -0.0086 0.0099 -0.0060 82. (0.00070) RY*( 4) B 9 s( 0.06%)p99.99( 82.02%)d99.99( 17.91%) 0.0000 0.0139 -0.0045 0.0206 0.0006 -0.1179 -0.0119 0.8382 0.0161 -0.3215 -0.1136 -0.0254 -0.1578 -0.3517 0.1304 83. (0.00030) RY*( 5) B 9 s( 23.19%)p 0.00( 0.09%)d 3.31( 76.72%) 0.0000 0.0155 0.4653 -0.1232 -0.0037 0.0002 0.0111 0.0079 0.0199 -0.0182 0.5605 -0.1149 -0.4474 -0.1243 -0.4735 84. (0.00031) RY*( 6) B 9 s( 12.59%)p 0.00( 0.05%)d 6.94( 87.36%) 0.0000 0.0114 0.3428 -0.0908 -0.0027 0.0002 0.0082 0.0058 0.0147 -0.0134 -0.6439 0.4707 -0.3300 0.2408 -0.2656 85. (0.00003) RY*( 7) B 9 s( 59.64%)p 0.20( 11.92%)d 0.48( 28.44%) 86. (0.00000) RY*( 8) B 9 s( 94.24%)p 0.01( 0.74%)d 0.05( 5.01%) 87. (0.00001) RY*( 9) B 9 s( 0.03%)p10.27( 0.29%)d99.99( 99.68%) 88. (0.00001) RY*(10) B 9 s( 0.00%)p 1.00( 0.28%)d99.99( 99.72%) 89. (0.00934) RY*( 1) B 10 s( 0.00%)p 1.00( 98.18%)d 0.02( 1.82%) 0.0000 0.0000 0.0000 0.0000 -0.0026 -0.1527 0.0071 0.4228 0.0148 0.8829 -0.0529 -0.1163 -0.0251 0.0306 -0.0177 90. (0.00081) RY*( 2) B 10 s( 12.68%)p 6.75( 85.65%)d 0.13( 1.66%) 0.0000 0.0623 0.3162 0.1516 -0.0423 -0.9070 -0.0075 -0.1596 -0.0038 -0.0805 0.0364 0.0231 -0.0146 0.0954 -0.0739 91. (0.00064) RY*( 3) B 10 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0071 -0.1163 -0.0541 0.8847 0.0271 -0.4438 0.0477 -0.0251 0.0000 -0.0150 -0.0038 92. (0.00042) RY*( 4) B 10 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 0.1865 0.0354 -0.6010 0.3609 0.6874 93. (0.00029) RY*( 5) B 10 s( 23.51%)p 0.00( 0.09%)d 3.25( 76.40%) 0.0000 0.0176 0.4576 -0.1593 -0.0250 0.0158 -0.0043 0.0028 -0.0021 0.0015 -0.2584 -0.1088 -0.1022 -0.7329 0.3711 94. (0.00009) RY*( 6) B 10 s( 0.82%)p 0.69( 0.57%)d99.99( 98.61%) 95. (0.00004) RY*( 7) B 10 s( 0.00%)p 1.00( 1.87%)d52.59( 98.13%) 96. (0.00002) RY*( 8) B 10 s( 68.72%)p 0.18( 12.50%)d 0.27( 18.77%) 97. (0.00002) RY*( 9) B 10 s( 0.11%)p 4.18( 0.46%)d99.99( 99.43%) 98. (0.00000) RY*(10) B 10 s( 94.19%)p 0.01( 1.16%)d 0.05( 4.65%) 99. (0.00031) RY*( 1) H 11 s( 99.73%)p 0.00( 0.27%) -0.0051 0.9987 0.0507 0.0088 0.0042 100. (0.00015) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0003 -0.1539 0.4268 0.8911 101. (0.00002) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 102. (0.00001) RY*( 4) H 11 s( 0.29%)p99.99( 99.71%) 103. (0.00031) RY*( 1) H 12 s( 99.73%)p 0.00( 0.27%) -0.0051 0.9987 -0.0506 -0.0089 -0.0046 104. (0.00015) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 -0.1540 0.4268 0.8911 105. (0.00002) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 106. (0.00001) RY*( 4) H 12 s( 0.29%)p99.99( 99.71%) 107. (0.01324) BD*( 1) H 1 - B 9 ( 47.15%) 0.6867* H 1 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0023 0.0026 -0.0072 -0.0150 ( 52.85%) -0.7270* B 9 s( 34.17%)p 1.93( 65.80%)d 0.00( 0.03%) 0.0005 -0.5827 -0.0466 0.0000 -0.1267 -0.0010 0.3599 0.0031 0.7158 0.0053 0.0016 0.0043 -0.0126 0.0010 -0.0129 108. (0.00967) BD*( 1) H 2 - B 8 ( 47.87%) 0.6919* H 2 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0059 0.0018 -0.0136 0.0068 ( 52.13%) -0.7220* B 8 s( 37.92%)p 1.64( 62.06%)d 0.00( 0.02%) 0.0007 -0.6140 -0.0463 0.0003 -0.0919 -0.0026 0.6990 0.0199 -0.3508 -0.0100 0.0024 -0.0015 0.0101 0.0092 0.0034 109. (0.01745) BD*( 1) H 3 - B 6 ( 47.45%) 0.6888* H 3 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0023 -0.0026 0.0072 0.0150 ( 52.55%) -0.7249* B 6 s( 28.56%)p 2.50( 71.41%)d 0.00( 0.03%) 0.0005 -0.5322 -0.0487 0.0001 0.1352 0.0003 -0.4000 -0.0018 -0.7320 -0.0002 0.0020 0.0042 -0.0106 0.0026 -0.0133 110. (0.00967) BD*( 1) H 4 - B 7 ( 47.87%) 0.6919* H 4 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0059 -0.0018 0.0136 -0.0068 ( 52.13%) -0.7220* B 7 s( 37.92%)p 1.64( 62.06%)d 0.00( 0.02%) 0.0007 -0.6140 -0.0463 0.0003 0.0918 0.0026 -0.6990 -0.0199 0.3508 0.0100 0.0024 -0.0015 0.0101 0.0092 0.0034 111. (0.01264) BD*( 1) B 5 - B 7 ( 50.00%) 0.7071* B 5 s( 30.11%)p 2.32( 69.82%)d 0.00( 0.07%) -0.0026 0.5478 -0.0330 0.0005 0.3178 -0.0506 0.7512 0.0305 -0.1695 -0.0260 0.0244 -0.0073 -0.0019 -0.0024 -0.0067 ( 50.00%) -0.7071* B 7 s( 30.12%)p 2.32( 69.81%)d 0.00( 0.07%) -0.0026 0.5478 -0.0330 0.0005 -0.6236 -0.0495 -0.5519 0.0348 0.0212 -0.0225 0.0203 -0.0099 -0.0047 -0.0107 -0.0072 112. (0.01510) BD*( 1) B 5 - B 8 ( 50.00%) 0.7071* B 5 s( 30.11%)p 2.32( 69.82%)d 0.00( 0.07%) 0.0026 -0.5478 0.0330 -0.0005 -0.4823 0.0402 0.5010 0.0486 -0.4586 -0.0136 0.0183 -0.0151 0.0019 -0.0110 0.0033 ( 50.00%) -0.7071* B 8 s( 30.12%)p 2.32( 69.81%)d 0.00( 0.07%) 0.0026 -0.5478 0.0330 -0.0005 0.7603 0.0379 -0.3085 0.0501 0.1439 -0.0148 0.0223 -0.0125 0.0047 -0.0027 0.0039 113. (0.15289) BD*( 1) B 5 - B 9 ( 29.55%) 0.5436* B 5 s( 1.81%)p54.23( 98.15%)d 0.02( 0.04%) 0.0006 0.1343 -0.0081 0.0001 0.2541 -0.0143 -0.4023 0.0063 -0.8686 0.0163 -0.0078 -0.0176 -0.0050 0.0057 -0.0044 ( 70.45%) -0.8394* B 9 s( 29.46%)p 2.39( 70.43%)d 0.00( 0.11%) 0.0002 0.5422 -0.0250 0.0001 -0.7793 -0.0169 0.2479 -0.0213 0.1780 -0.0567 -0.0042 -0.0196 0.0151 0.0207 -0.0056 114. (0.00967) BD*( 1) B 5 - H 12 ( 52.13%) 0.7220* B 5 s( 37.92%)p 1.64( 62.06%)d 0.00( 0.02%) -0.0007 0.6140 0.0463 -0.0003 -0.7727 -0.0220 -0.1358 -0.0039 -0.0683 -0.0020 0.0042 0.0023 -0.0002 0.0114 -0.0074 ( 47.87%) -0.6919* H 12 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0059 0.0151 0.0027 0.0013 115. (0.14542) BD*( 1) B 6 - B 7 ( 69.53%) 0.8338* B 6 s( 20.69%)p 3.83( 79.23%)d 0.00( 0.08%) 0.0002 0.4543 -0.0214 0.0001 -0.0455 -0.0108 0.5917 0.0467 -0.6610 0.0297 0.0002 -0.0012 -0.0156 -0.0033 0.0239 ( 30.47%) -0.5520* B 7 s( 1.81%)p54.29( 98.15%)d 0.02( 0.04%) 0.0006 0.1342 -0.0081 0.0001 -0.1396 0.0016 0.3277 0.0020 0.9242 -0.0225 0.0039 0.0012 -0.0143 0.0071 0.0132 116. (0.01261) BD*( 1) B 7 - B 10 ( 50.00%) 0.7071* B 7 s( 30.11%)p 2.32( 69.82%)d 0.00( 0.07%) 0.0026 -0.5478 0.0330 -0.0005 -0.7603 -0.0379 0.3085 -0.0501 -0.1439 0.0148 0.0223 -0.0125 0.0047 -0.0027 0.0039 ( 50.00%) -0.7071* B 10 s( 30.12%)p 2.32( 69.81%)d 0.00( 0.07%) 0.0026 -0.5478 0.0330 -0.0005 0.5195 -0.0410 -0.6039 -0.0466 0.2438 0.0179 0.0203 -0.0107 0.0029 -0.0122 0.0040 117. (0.16309) BD*( 1) B 8 - B 9 ( 30.27%) 0.5502* B 8 s( 1.81%)p54.30( 98.15%)d 0.02( 0.04%) 0.0006 0.1342 -0.0081 0.0001 0.1396 -0.0016 -0.3277 -0.0020 -0.9242 0.0225 0.0039 0.0012 -0.0143 0.0071 0.0132 ( 69.73%) -0.8351* B 9 s( 6.65%)p14.02( 93.22%)d 0.02( 0.13%) 0.0002 0.2576 -0.0131 0.0000 0.0788 0.0082 -0.7506 -0.0419 0.6005 -0.0099 -0.0013 -0.0007 -0.0236 -0.0096 0.0257 118. (0.01510) BD*( 1) B 8 - B 10 ( 50.00%) 0.7071* B 8 s( 30.12%)p 2.32( 69.81%)d 0.00( 0.07%) 0.0026 -0.5478 0.0330 -0.0005 -0.6236 -0.0495 -0.5519 0.0348 0.0212 -0.0225 -0.0203 0.0099 0.0047 0.0107 0.0072 ( 50.00%) -0.7071* B 10 s( 30.12%)p 2.32( 69.81%)d 0.00( 0.07%) 0.0026 -0.5478 0.0330 -0.0005 0.3549 -0.0514 0.6483 0.0325 -0.3843 -0.0218 -0.0224 0.0117 0.0029 0.0012 0.0074 119. (0.15295) BD*( 1) B 9 - B 10 ( 70.46%) 0.8394* B 9 s( 29.46%)p 2.39( 70.43%)d 0.00( 0.11%) -0.0002 -0.5422 0.0250 -0.0001 -0.6068 -0.0326 -0.4916 0.0126 -0.3007 0.0523 -0.0123 -0.0167 -0.0232 -0.0113 -0.0001 ( 29.54%) -0.5435* B 10 s( 1.80%)p54.42( 98.15%)d 0.02( 0.04%) -0.0006 -0.1340 0.0081 -0.0001 -0.0494 -0.0083 0.4383 -0.0103 0.8868 -0.0183 -0.0087 -0.0186 -0.0030 0.0037 -0.0013 120. (0.00967) BD*( 1) B 10 - H 11 ( 52.13%) 0.7220* B 10 s( 37.92%)p 1.64( 62.06%)d 0.00( 0.02%) -0.0007 0.6140 0.0463 -0.0003 0.7726 0.0220 0.1359 0.0039 0.0685 0.0019 0.0042 0.0023 -0.0002 0.0114 -0.0074 ( 47.87%) -0.6919* H 11 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0059 -0.0151 -0.0027 -0.0013 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) H 1 - B 9 27.0 109.8 -- -- -- 151.9 289.4 1.1 3. BD ( 1) H 3 - B 6 153.0 289.8 -- -- -- 30.1 108.6 3.2 5. BD ( 1) B 5 - B 7 104.7 50.8 103.3 71.1 19.8 90.1 217.5 19.8 6. BD ( 1) B 5 - B 8 67.9 326.9 56.2 308.8 19.8 98.7 162.1 19.8 7. BD ( 1) B 5 - B 9 124.7 347.4 151.5 301.2 39.5 81.7 164.1 26.5 9. BD ( 1) B 6 - B 7 160.9 85.4 134.6 95.0 26.8 21.6 112.7 39.5 10. BD ( 1) B 7 - B 10 67.9 326.9 81.3 342.1 19.8 108.0 126.3 19.8 11. BD ( 1) B 8 - B 9 160.9 85.4 158.4 292.7 39.5 53.5 276.3 34.9 12. BD ( 1) B 8 - B 10 104.7 50.8 89.9 37.5 19.8 61.4 246.0 19.8 13. BD ( 1) B 9 - B 10 46.2 35.9 72.7 36.8 26.5 153.6 277.7 39.5 21. LP*( 1) B 6 -- -- 85.0 10.0 -- -- -- -- 22. LP*( 2) B 6 -- -- 94.1 280.3 -- -- -- -- 113. BD*( 1) B 5 - B 9 124.7 347.4 151.5 301.2 39.5 81.7 164.1 26.5 115. BD*( 1) B 6 - B 7 160.9 85.4 134.6 95.0 26.8 21.6 112.7 39.5 117. BD*( 1) B 8 - B 9 160.9 85.4 158.4 292.7 39.5 53.5 276.3 34.9 119. BD*( 1) B 9 - B 10 46.2 35.9 72.7 36.8 26.5 153.6 277.7 39.5 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - B 9 /109. BD*( 1) H 3 - B 6 0.38 0.83 0.023 1. BD ( 1) H 1 - B 9 /113. BD*( 1) B 5 - B 9 0.31 0.65 0.019 1. BD ( 1) H 1 - B 9 /117. BD*( 1) B 8 - B 9 0.70 0.63 0.029 1. BD ( 1) H 1 - B 9 /119. BD*( 1) B 9 - B 10 0.31 0.65 0.019 2. BD ( 1) H 2 - B 8 / 22. LP*( 2) B 6 2.42 0.46 0.052 2. BD ( 1) H 2 - B 8 /110. BD*( 1) H 4 - B 7 0.35 0.83 0.022 2. BD ( 1) H 2 - B 8 /112. BD*( 1) B 5 - B 8 0.80 0.77 0.031 2. BD ( 1) H 2 - B 8 /115. BD*( 1) B 6 - B 7 0.44 0.66 0.023 2. BD ( 1) H 2 - B 8 /117. BD*( 1) B 8 - B 9 1.97 0.64 0.049 2. BD ( 1) H 2 - B 8 /118. BD*( 1) B 8 - B 10 0.80 0.77 0.031 3. BD ( 1) H 3 - B 6 / 22. LP*( 2) B 6 1.07 0.45 0.034 3. BD ( 1) H 3 - B 6 /107. BD*( 1) H 1 - B 9 0.33 0.83 0.021 3. BD ( 1) H 3 - B 6 /115. BD*( 1) B 6 - B 7 0.37 0.65 0.021 4. BD ( 1) H 4 - B 7 / 49. RY*( 1) B 6 0.27 1.55 0.026 4. BD ( 1) H 4 - B 7 /108. BD*( 1) H 2 - B 8 0.35 0.83 0.022 4. BD ( 1) H 4 - B 7 /111. BD*( 1) B 5 - B 7 0.80 0.77 0.031 4. BD ( 1) H 4 - B 7 /113. BD*( 1) B 5 - B 9 0.42 0.66 0.023 4. BD ( 1) H 4 - B 7 /115. BD*( 1) B 6 - B 7 1.91 0.66 0.048 4. BD ( 1) H 4 - B 7 /116. BD*( 1) B 7 - B 10 0.80 0.77 0.031 4. BD ( 1) H 4 - B 7 /117. BD*( 1) B 8 - B 9 0.94 0.64 0.034 4. BD ( 1) H 4 - B 7 /119. BD*( 1) B 9 - B 10 0.42 0.66 0.023 5. BD ( 1) B 5 - B 7 / 21. LP*( 1) B 6 19.84 0.33 0.111 5. BD ( 1) B 5 - B 7 / 22. LP*( 2) B 6 35.93 0.35 0.150 5. BD ( 1) B 5 - B 7 / 44. RY*( 6) B 5 0.26 2.07 0.033 5. BD ( 1) B 5 - B 7 / 51. RY*( 3) B 6 0.28 0.81 0.022 5. BD ( 1) B 5 - B 7 / 64. RY*( 6) B 7 0.26 2.07 0.033 5. BD ( 1) B 5 - B 7 / 82. RY*( 4) B 9 0.26 1.05 0.024 5. BD ( 1) B 5 - B 7 /107. BD*( 1) H 1 - B 9 5.22 0.73 0.088 5. BD ( 1) B 5 - B 7 /108. BD*( 1) H 2 - B 8 0.48 0.72 0.026 5. BD ( 1) B 5 - B 7 /109. BD*( 1) H 3 - B 6 6.04 0.73 0.095 5. BD ( 1) B 5 - B 7 /113. BD*( 1) B 5 - B 9 39.94 0.54 0.193 5. BD ( 1) B 5 - B 7 /115. BD*( 1) B 6 - B 7 26.33 0.54 0.158 5. BD ( 1) B 5 - B 7 /117. BD*( 1) B 8 - B 9 0.65 0.52 0.024 5. BD ( 1) B 5 - B 7 /119. BD*( 1) B 9 - B 10 11.62 0.54 0.104 5. BD ( 1) B 5 - B 7 /120. BD*( 1) B 10 - H 11 0.48 0.72 0.026 6. BD ( 1) B 5 - B 8 / 21. LP*( 1) B 6 19.80 0.34 0.111 6. BD ( 1) B 5 - B 8 / 22. LP*( 2) B 6 124.17 0.35 0.280 6. BD ( 1) B 5 - B 8 / 44. RY*( 6) B 5 0.26 2.07 0.033 6. BD ( 1) B 5 - B 8 / 50. RY*( 2) B 6 0.28 0.83 0.022 6. BD ( 1) B 5 - B 8 / 51. RY*( 3) B 6 0.28 0.81 0.022 6. BD ( 1) B 5 - B 8 / 74. RY*( 6) B 8 0.26 2.07 0.033 6. BD ( 1) B 5 - B 8 /107. BD*( 1) H 1 - B 9 4.96 0.73 0.086 6. BD ( 1) B 5 - B 8 /109. BD*( 1) H 3 - B 6 6.95 0.73 0.102 6. BD ( 1) B 5 - B 8 /110. BD*( 1) H 4 - B 7 0.47 0.72 0.026 6. BD ( 1) B 5 - B 8 /113. BD*( 1) B 5 - B 9 23.26 0.54 0.148 6. BD ( 1) B 5 - B 8 /115. BD*( 1) B 6 - B 7 1.63 0.54 0.039 6. BD ( 1) B 5 - B 8 /117. BD*( 1) B 8 - B 9 15.66 0.52 0.118 6. BD ( 1) B 5 - B 8 /119. BD*( 1) B 9 - B 10 3.69 0.54 0.059 6. BD ( 1) B 5 - B 8 /120. BD*( 1) B 10 - H 11 0.47 0.72 0.026 7. BD ( 1) B 5 - B 9 / 21. LP*( 1) B 6 13.53 0.24 0.083 7. BD ( 1) B 5 - B 9 / 22. LP*( 2) B 6 8.99 0.26 0.068 7. BD ( 1) B 5 - B 9 / 39. RY*( 1) B 5 0.33 0.75 0.021 7. BD ( 1) B 5 - B 9 / 49. RY*( 1) B 6 0.27 1.34 0.026 7. BD ( 1) B 5 - B 9 / 51. RY*( 3) B 6 1.35 0.72 0.042 7. BD ( 1) B 5 - B 9 / 59. RY*( 1) B 7 0.53 0.75 0.027 7. BD ( 1) B 5 - B 9 /108. BD*( 1) H 2 - B 8 1.29 0.62 0.038 7. BD ( 1) B 5 - B 9 /110. BD*( 1) H 4 - B 7 1.21 0.62 0.037 7. BD ( 1) B 5 - B 9 /111. BD*( 1) B 5 - B 7 1.70 0.56 0.042 7. BD ( 1) B 5 - B 9 /112. BD*( 1) B 5 - B 8 0.31 0.57 0.018 7. BD ( 1) B 5 - B 9 /113. BD*( 1) B 5 - B 9 5.85 0.45 0.065 7. BD ( 1) B 5 - B 9 /115. BD*( 1) B 6 - B 7 0.38 0.45 0.017 7. BD ( 1) B 5 - B 9 /116. BD*( 1) B 7 - B 10 1.47 0.56 0.039 7. BD ( 1) B 5 - B 9 /117. BD*( 1) B 8 - B 9 0.35 0.43 0.016 7. BD ( 1) B 5 - B 9 /119. BD*( 1) B 9 - B 10 1.82 0.45 0.036 7. BD ( 1) B 5 - B 9 /120. BD*( 1) B 10 - H 11 0.55 0.62 0.025 8. BD ( 1) B 5 - H 12 / 21. LP*( 1) B 6 2.57 0.45 0.054 8. BD ( 1) B 5 - H 12 / 22. LP*( 2) B 6 0.42 0.46 0.022 8. BD ( 1) B 5 - H 12 / 49. RY*( 1) B 6 0.27 1.55 0.026 8. BD ( 1) B 5 - H 12 / 80. RY*( 2) B 9 0.29 1.58 0.027 8. BD ( 1) B 5 - H 12 /111. BD*( 1) B 5 - B 7 0.80 0.77 0.031 8. BD ( 1) B 5 - H 12 /112. BD*( 1) B 5 - B 8 0.80 0.77 0.031 8. BD ( 1) B 5 - H 12 /113. BD*( 1) B 5 - B 9 1.69 0.66 0.046 8. BD ( 1) B 5 - H 12 /120. BD*( 1) B 10 - H 11 0.35 0.83 0.022 9. BD ( 1) B 6 - B 7 / 22. LP*( 2) B 6 1.94 0.26 0.032 9. BD ( 1) B 6 - B 7 / 59. RY*( 1) B 7 0.29 0.76 0.020 9. BD ( 1) B 6 - B 7 / 69. RY*( 1) B 8 0.34 0.76 0.021 9. BD ( 1) B 6 - B 7 / 82. RY*( 4) B 9 1.40 0.96 0.049 9. BD ( 1) B 6 - B 7 /108. BD*( 1) H 2 - B 8 0.41 0.63 0.022 9. BD ( 1) B 6 - B 7 /111. BD*( 1) B 5 - B 7 1.11 0.57 0.034 9. BD ( 1) B 6 - B 7 /112. BD*( 1) B 5 - B 8 0.84 0.57 0.029 9. BD ( 1) B 6 - B 7 /113. BD*( 1) B 5 - B 9 0.58 0.45 0.021 9. BD ( 1) B 6 - B 7 /114. BD*( 1) B 5 - H 12 1.02 0.63 0.034 9. BD ( 1) B 6 - B 7 /115. BD*( 1) B 6 - B 7 5.41 0.45 0.063 9. BD ( 1) B 6 - B 7 /116. BD*( 1) B 7 - B 10 1.11 0.57 0.034 9. BD ( 1) B 6 - B 7 /117. BD*( 1) B 8 - B 9 4.14 0.43 0.054 9. BD ( 1) B 6 - B 7 /118. BD*( 1) B 8 - B 10 0.84 0.57 0.029 9. BD ( 1) B 6 - B 7 /119. BD*( 1) B 9 - B 10 0.58 0.45 0.021 9. BD ( 1) B 6 - B 7 /120. BD*( 1) B 10 - H 11 1.02 0.63 0.034 10. BD ( 1) B 7 - B 10 / 21. LP*( 1) B 6 19.85 0.34 0.112 10. BD ( 1) B 7 - B 10 / 22. LP*( 2) B 6 35.92 0.35 0.150 10. BD ( 1) B 7 - B 10 / 51. RY*( 3) B 6 0.28 0.81 0.022 10. BD ( 1) B 7 - B 10 / 64. RY*( 6) B 7 0.26 2.07 0.033 10. BD ( 1) B 7 - B 10 / 82. RY*( 4) B 9 0.26 1.05 0.024 10. BD ( 1) B 7 - B 10 / 94. RY*( 6) B 10 0.26 2.07 0.033 10. BD ( 1) B 7 - B 10 /107. BD*( 1) H 1 - B 9 5.22 0.73 0.088 10. BD ( 1) B 7 - B 10 /108. BD*( 1) H 2 - B 8 0.48 0.72 0.026 10. BD ( 1) B 7 - B 10 /109. BD*( 1) H 3 - B 6 6.04 0.73 0.095 10. BD ( 1) B 7 - B 10 /113. BD*( 1) B 5 - B 9 11.61 0.54 0.104 10. BD ( 1) B 7 - B 10 /114. BD*( 1) B 5 - H 12 0.48 0.72 0.026 10. BD ( 1) B 7 - B 10 /115. BD*( 1) B 6 - B 7 26.34 0.54 0.158 10. BD ( 1) B 7 - B 10 /117. BD*( 1) B 8 - B 9 0.65 0.52 0.024 10. BD ( 1) B 7 - B 10 /119. BD*( 1) B 9 - B 10 39.97 0.54 0.194 11. BD ( 1) B 8 - B 9 / 22. LP*( 2) B 6 22.05 0.24 0.104 11. BD ( 1) B 8 - B 9 / 50. RY*( 2) B 6 1.52 0.73 0.045 11. BD ( 1) B 8 - B 9 / 59. RY*( 1) B 7 0.87 0.74 0.034 11. BD ( 1) B 8 - B 9 / 69. RY*( 1) B 8 0.45 0.74 0.025 11. BD ( 1) B 8 - B 9 /111. BD*( 1) B 5 - B 7 0.40 0.55 0.020 11. BD ( 1) B 8 - B 9 /112. BD*( 1) B 5 - B 8 0.31 0.55 0.018 11. BD ( 1) B 8 - B 9 /114. BD*( 1) B 5 - H 12 0.54 0.61 0.025 11. BD ( 1) B 8 - B 9 /115. BD*( 1) B 6 - B 7 0.60 0.44 0.021 11. BD ( 1) B 8 - B 9 /116. BD*( 1) B 7 - B 10 0.40 0.55 0.020 11. BD ( 1) B 8 - B 9 /117. BD*( 1) B 8 - B 9 5.07 0.41 0.059 11. BD ( 1) B 8 - B 9 /118. BD*( 1) B 8 - B 10 0.31 0.55 0.018 11. BD ( 1) B 8 - B 9 /120. BD*( 1) B 10 - H 11 0.54 0.61 0.025 12. BD ( 1) B 8 - B 10 / 21. LP*( 1) B 6 19.81 0.34 0.111 12. BD ( 1) B 8 - B 10 / 22. LP*( 2) B 6 124.18 0.35 0.280 12. BD ( 1) B 8 - B 10 / 50. RY*( 2) B 6 0.28 0.83 0.022 12. BD ( 1) B 8 - B 10 / 51. RY*( 3) B 6 0.28 0.81 0.022 12. BD ( 1) B 8 - B 10 / 74. RY*( 6) B 8 0.26 2.07 0.033 12. BD ( 1) B 8 - B 10 / 94. RY*( 6) B 10 0.26 2.07 0.033 12. BD ( 1) B 8 - B 10 /107. BD*( 1) H 1 - B 9 4.96 0.73 0.086 12. BD ( 1) B 8 - B 10 /109. BD*( 1) H 3 - B 6 6.95 0.73 0.102 12. BD ( 1) B 8 - B 10 /110. BD*( 1) H 4 - B 7 0.47 0.72 0.026 12. BD ( 1) B 8 - B 10 /113. BD*( 1) B 5 - B 9 3.68 0.54 0.059 12. BD ( 1) B 8 - B 10 /114. BD*( 1) B 5 - H 12 0.47 0.72 0.026 12. BD ( 1) B 8 - B 10 /115. BD*( 1) B 6 - B 7 1.63 0.54 0.039 12. BD ( 1) B 8 - B 10 /117. BD*( 1) B 8 - B 9 15.65 0.52 0.118 12. BD ( 1) B 8 - B 10 /119. BD*( 1) B 9 - B 10 23.29 0.54 0.148 13. BD ( 1) B 9 - B 10 / 21. LP*( 1) B 6 13.55 0.24 0.083 13. BD ( 1) B 9 - B 10 / 22. LP*( 2) B 6 9.01 0.26 0.068 13. BD ( 1) B 9 - B 10 / 49. RY*( 1) B 6 0.27 1.34 0.026 13. BD ( 1) B 9 - B 10 / 51. RY*( 3) B 6 1.35 0.72 0.042 13. BD ( 1) B 9 - B 10 / 59. RY*( 1) B 7 0.53 0.75 0.027 13. BD ( 1) B 9 - B 10 / 89. RY*( 1) B 10 0.33 0.75 0.021 13. BD ( 1) B 9 - B 10 /108. BD*( 1) H 2 - B 8 1.29 0.62 0.038 13. BD ( 1) B 9 - B 10 /110. BD*( 1) H 4 - B 7 1.21 0.62 0.037 13. BD ( 1) B 9 - B 10 /111. BD*( 1) B 5 - B 7 1.47 0.56 0.039 13. BD ( 1) B 9 - B 10 /113. BD*( 1) B 5 - B 9 1.82 0.45 0.036 13. BD ( 1) B 9 - B 10 /114. BD*( 1) B 5 - H 12 0.55 0.62 0.025 13. BD ( 1) B 9 - B 10 /115. BD*( 1) B 6 - B 7 0.38 0.45 0.017 13. BD ( 1) B 9 - B 10 /116. BD*( 1) B 7 - B 10 1.70 0.56 0.042 13. BD ( 1) B 9 - B 10 /117. BD*( 1) B 8 - B 9 0.35 0.43 0.016 13. BD ( 1) B 9 - B 10 /118. BD*( 1) B 8 - B 10 0.31 0.57 0.018 13. BD ( 1) B 9 - B 10 /119. BD*( 1) B 9 - B 10 5.85 0.45 0.065 14. BD ( 1) B 10 - H 11 / 21. LP*( 1) B 6 2.57 0.45 0.054 14. BD ( 1) B 10 - H 11 / 22. LP*( 2) B 6 0.42 0.46 0.022 14. BD ( 1) B 10 - H 11 / 49. RY*( 1) B 6 0.27 1.55 0.026 14. BD ( 1) B 10 - H 11 / 80. RY*( 2) B 9 0.29 1.58 0.027 14. BD ( 1) B 10 - H 11 /114. BD*( 1) B 5 - H 12 0.35 0.83 0.022 14. BD ( 1) B 10 - H 11 /116. BD*( 1) B 7 - B 10 0.80 0.77 0.031 14. BD ( 1) B 10 - H 11 /118. BD*( 1) B 8 - B 10 0.80 0.77 0.031 14. BD ( 1) B 10 - H 11 /119. BD*( 1) B 9 - B 10 1.69 0.66 0.046 15. CR ( 1) B 5 / 21. LP*( 1) B 6 2.57 6.63 0.209 15. CR ( 1) B 5 / 22. LP*( 2) B 6 2.04 6.64 0.182 15. CR ( 1) B 5 / 51. RY*( 3) B 6 0.35 7.10 0.063 15. CR ( 1) B 5 / 61. RY*( 3) B 7 0.34 7.09 0.062 15. CR ( 1) B 5 / 71. RY*( 3) B 8 0.34 7.09 0.062 15. CR ( 1) B 5 / 81. RY*( 3) B 9 0.37 7.10 0.065 15. CR ( 1) B 5 /107. BD*( 1) H 1 - B 9 0.35 7.02 0.063 15. CR ( 1) B 5 /109. BD*( 1) H 3 - B 6 0.46 7.02 0.072 15. CR ( 1) B 5 /111. BD*( 1) B 5 - B 7 0.37 6.95 0.064 15. CR ( 1) B 5 /112. BD*( 1) B 5 - B 8 0.37 6.95 0.064 15. CR ( 1) B 5 /113. BD*( 1) B 5 - B 9 3.72 6.83 0.219 15. CR ( 1) B 5 /114. BD*( 1) B 5 - H 12 0.38 7.01 0.065 15. CR ( 1) B 5 /115. BD*( 1) B 6 - B 7 0.58 6.83 0.086 16. CR ( 1) B 6 / 22. LP*( 2) B 6 5.12 6.63 0.288 16. CR ( 1) B 6 / 49. RY*( 1) B 6 0.26 7.72 0.056 16. CR ( 1) B 6 /113. BD*( 1) B 5 - B 9 0.83 6.83 0.103 16. CR ( 1) B 6 /117. BD*( 1) B 8 - B 9 0.73 6.81 0.097 16. CR ( 1) B 6 /119. BD*( 1) B 9 - B 10 0.83 6.83 0.103 17. CR ( 1) B 7 / 22. LP*( 2) B 6 0.25 6.64 0.064 17. CR ( 1) B 7 / 41. RY*( 3) B 5 0.34 7.09 0.062 17. CR ( 1) B 7 / 50. RY*( 2) B 6 0.35 7.12 0.063 17. CR ( 1) B 7 / 82. RY*( 4) B 9 0.27 7.34 0.056 17. CR ( 1) B 7 / 91. RY*( 3) B 10 0.34 7.09 0.062 17. CR ( 1) B 7 /107. BD*( 1) H 1 - B 9 0.37 7.02 0.065 17. CR ( 1) B 7 /109. BD*( 1) H 3 - B 6 0.38 7.02 0.065 17. CR ( 1) B 7 /110. BD*( 1) H 4 - B 7 0.38 7.01 0.065 17. CR ( 1) B 7 /111. BD*( 1) B 5 - B 7 0.37 6.95 0.064 17. CR ( 1) B 7 /113. BD*( 1) B 5 - B 9 1.68 6.83 0.147 17. CR ( 1) B 7 /115. BD*( 1) B 6 - B 7 3.73 6.83 0.218 17. CR ( 1) B 7 /116. BD*( 1) B 7 - B 10 0.37 6.95 0.064 17. CR ( 1) B 7 /117. BD*( 1) B 8 - B 9 0.82 6.81 0.103 17. CR ( 1) B 7 /119. BD*( 1) B 9 - B 10 1.69 6.83 0.147 18. CR ( 1) B 8 / 22. LP*( 2) B 6 5.52 6.64 0.299 18. CR ( 1) B 8 / 41. RY*( 3) B 5 0.34 7.09 0.062 18. CR ( 1) B 8 / 50. RY*( 2) B 6 0.37 7.12 0.065 18. CR ( 1) B 8 / 82. RY*( 4) B 9 0.26 7.34 0.055 18. CR ( 1) B 8 / 91. RY*( 3) B 10 0.34 7.09 0.062 18. CR ( 1) B 8 /107. BD*( 1) H 1 - B 9 0.32 7.02 0.060 18. CR ( 1) B 8 /108. BD*( 1) H 2 - B 8 0.38 7.01 0.065 18. CR ( 1) B 8 /109. BD*( 1) H 3 - B 6 0.55 7.02 0.079 18. CR ( 1) B 8 /112. BD*( 1) B 5 - B 8 0.37 6.95 0.064 18. CR ( 1) B 8 /113. BD*( 1) B 5 - B 9 0.34 6.83 0.066 18. CR ( 1) B 8 /117. BD*( 1) B 8 - B 9 2.94 6.81 0.195 18. CR ( 1) B 8 /118. BD*( 1) B 8 - B 10 0.37 6.95 0.064 18. CR ( 1) B 8 /119. BD*( 1) B 9 - B 10 0.34 6.83 0.066 19. CR ( 1) B 9 /107. BD*( 1) H 1 - B 9 0.28 7.01 0.056 19. CR ( 1) B 9 /115. BD*( 1) B 6 - B 7 0.83 6.83 0.102 20. CR ( 1) B 10 / 21. LP*( 1) B 6 2.57 6.63 0.209 20. CR ( 1) B 10 / 22. LP*( 2) B 6 2.04 6.64 0.182 20. CR ( 1) B 10 / 51. RY*( 3) B 6 0.35 7.10 0.063 20. CR ( 1) B 10 / 61. RY*( 3) B 7 0.34 7.09 0.062 20. CR ( 1) B 10 / 71. RY*( 3) B 8 0.34 7.09 0.062 20. CR ( 1) B 10 / 81. RY*( 3) B 9 0.37 7.10 0.065 20. CR ( 1) B 10 /107. BD*( 1) H 1 - B 9 0.35 7.02 0.063 20. CR ( 1) B 10 /109. BD*( 1) H 3 - B 6 0.46 7.02 0.072 20. CR ( 1) B 10 /115. BD*( 1) B 6 - B 7 0.58 6.83 0.086 20. CR ( 1) B 10 /116. BD*( 1) B 7 - B 10 0.37 6.95 0.064 20. CR ( 1) B 10 /118. BD*( 1) B 8 - B 10 0.37 6.95 0.064 20. CR ( 1) B 10 /119. BD*( 1) B 9 - B 10 3.72 6.83 0.219 20. CR ( 1) B 10 /120. BD*( 1) B 10 - H 11 0.38 7.01 0.065 21. LP*( 1) B 6 / 39. RY*( 1) B 5 1.90 0.51 0.063 21. LP*( 1) B 6 / 51. RY*( 3) B 6 6.59 0.48 0.115 21. LP*( 1) B 6 / 56. RY*( 8) B 6 0.79 1.79 0.077 21. LP*( 1) B 6 / 81. RY*( 3) B 9 0.54 0.48 0.033 21. LP*( 1) B 6 / 89. RY*( 1) B 10 1.90 0.51 0.063 21. LP*( 1) B 6 /111. BD*( 1) B 5 - B 7 1.47 0.32 0.044 21. LP*( 1) B 6 /112. BD*( 1) B 5 - B 8 1.47 0.32 0.044 21. LP*( 1) B 6 /113. BD*( 1) B 5 - B 9 14.72 0.21 0.096 21. LP*( 1) B 6 /116. BD*( 1) B 7 - B 10 1.47 0.32 0.044 21. LP*( 1) B 6 /118. BD*( 1) B 8 - B 10 1.47 0.32 0.044 21. LP*( 1) B 6 /119. BD*( 1) B 9 - B 10 14.73 0.21 0.096 22. LP*( 2) B 6 / 39. RY*( 1) B 5 1.43 0.50 0.056 22. LP*( 2) B 6 / 49. RY*( 1) B 6 0.49 1.08 0.049 22. LP*( 2) B 6 / 50. RY*( 2) B 6 1.98 0.48 0.066 22. LP*( 2) B 6 / 55. RY*( 7) B 6 0.34 1.64 0.051 22. LP*( 2) B 6 / 58. RY*( 10) B 6 0.43 3.55 0.083 22. LP*( 2) B 6 / 69. RY*( 1) B 8 3.79 0.50 0.092 22. LP*( 2) B 6 / 74. RY*( 6) B 8 0.36 1.72 0.053 22. LP*( 2) B 6 / 75. RY*( 7) B 8 0.27 1.79 0.047 22. LP*( 2) B 6 / 89. RY*( 1) B 10 1.42 0.50 0.056 22. LP*( 2) B 6 /107. BD*( 1) H 1 - B 9 0.29 0.38 0.022 22. LP*( 2) B 6 /108. BD*( 1) H 2 - B 8 1.89 0.37 0.056 22. LP*( 2) B 6 /110. BD*( 1) H 4 - B 7 2.30 0.37 0.061 22. LP*( 2) B 6 /111. BD*( 1) B 5 - B 7 0.61 0.31 0.029 22. LP*( 2) B 6 /112. BD*( 1) B 5 - B 8 0.45 0.31 0.025 22. LP*( 2) B 6 /113. BD*( 1) B 5 - B 9 1.01 0.19 0.025 22. LP*( 2) B 6 /114. BD*( 1) B 5 - H 12 2.09 0.37 0.059 22. LP*( 2) B 6 /115. BD*( 1) B 6 - B 7 1.96 0.19 0.035 22. LP*( 2) B 6 /116. BD*( 1) B 7 - B 10 0.61 0.31 0.029 22. LP*( 2) B 6 /117. BD*( 1) B 8 - B 9 16.66 0.17 0.095 22. LP*( 2) B 6 /118. BD*( 1) B 8 - B 10 0.45 0.31 0.025 22. LP*( 2) B 6 /119. BD*( 1) B 9 - B 10 1.01 0.19 0.025 22. LP*( 2) B 6 /120. BD*( 1) B 10 - H 11 2.09 0.37 0.059 113. BD*( 1) B 5 - B 9 / 39. RY*( 1) B 5 5.21 0.30 0.124 113. BD*( 1) B 5 - B 9 / 45. RY*( 7) B 5 0.29 1.60 0.069 113. BD*( 1) B 5 - B 9 / 59. RY*( 1) B 7 0.99 0.30 0.054 113. BD*( 1) B 5 - B 9 / 69. RY*( 1) B 8 0.30 0.30 0.030 113. BD*( 1) B 5 - B 9 / 79. RY*( 1) B 9 0.39 1.30 0.073 113. BD*( 1) B 5 - B 9 / 81. RY*( 3) B 9 3.49 0.27 0.099 113. BD*( 1) B 5 - B 9 / 87. RY*( 9) B 9 0.28 1.64 0.069 113. BD*( 1) B 5 - B 9 /107. BD*( 1) H 1 - B 9 0.62 0.18 0.033 113. BD*( 1) B 5 - B 9 /108. BD*( 1) H 2 - B 8 0.74 0.17 0.035 113. BD*( 1) B 5 - B 9 /110. BD*( 1) H 4 - B 7 0.66 0.17 0.034 113. BD*( 1) B 5 - B 9 /112. BD*( 1) B 5 - B 8 1.03 0.12 0.034 113. BD*( 1) B 5 - B 9 /114. BD*( 1) B 5 - H 12 1.18 0.17 0.045 113. BD*( 1) B 5 - B 9 /116. BD*( 1) B 7 - B 10 0.34 0.12 0.020 113. BD*( 1) B 5 - B 9 /120. BD*( 1) B 10 - H 11 1.27 0.17 0.047 115. BD*( 1) B 6 - B 7 / 39. RY*( 1) B 5 0.42 0.30 0.036 115. BD*( 1) B 6 - B 7 / 49. RY*( 1) B 6 0.28 0.89 0.052 115. BD*( 1) B 6 - B 7 / 50. RY*( 2) B 6 3.94 0.29 0.111 115. BD*( 1) B 6 - B 7 / 59. RY*( 1) B 7 4.98 0.30 0.124 115. BD*( 1) B 6 - B 7 / 65. RY*( 7) B 7 0.26 1.60 0.068 115. BD*( 1) B 6 - B 7 / 89. RY*( 1) B 10 0.42 0.30 0.036 115. BD*( 1) B 6 - B 7 /108. BD*( 1) H 2 - B 8 0.92 0.17 0.041 115. BD*( 1) B 6 - B 7 /109. BD*( 1) H 3 - B 6 0.56 0.19 0.032 115. BD*( 1) B 6 - B 7 /110. BD*( 1) H 4 - B 7 0.81 0.17 0.038 115. BD*( 1) B 6 - B 7 /111. BD*( 1) B 5 - B 7 0.64 0.12 0.027 115. BD*( 1) B 6 - B 7 /112. BD*( 1) B 5 - B 8 0.49 0.12 0.024 115. BD*( 1) B 6 - B 7 /114. BD*( 1) B 5 - H 12 0.43 0.17 0.028 115. BD*( 1) B 6 - B 7 /116. BD*( 1) B 7 - B 10 0.64 0.12 0.027 115. BD*( 1) B 6 - B 7 /118. BD*( 1) B 8 - B 10 0.49 0.12 0.024 115. BD*( 1) B 6 - B 7 /120. BD*( 1) B 10 - H 11 0.43 0.17 0.028 117. BD*( 1) B 8 - B 9 / 69. RY*( 1) B 8 4.62 0.32 0.118 117. BD*( 1) B 8 - B 9 / 75. RY*( 7) B 8 0.26 1.62 0.064 117. BD*( 1) B 8 - B 9 / 79. RY*( 1) B 9 0.37 1.32 0.069 117. BD*( 1) B 8 - B 9 / 80. RY*( 2) B 9 0.60 0.95 0.074 117. BD*( 1) B 8 - B 9 / 82. RY*( 4) B 9 1.54 0.53 0.089 117. BD*( 1) B 8 - B 9 / 88. RY*( 10) B 9 0.43 1.66 0.084 117. BD*( 1) B 8 - B 9 /107. BD*( 1) H 1 - B 9 0.28 0.21 0.023 117. BD*( 1) B 8 - B 9 /108. BD*( 1) H 2 - B 8 0.30 0.20 0.023 117. BD*( 1) B 8 - B 9 /110. BD*( 1) H 4 - B 7 0.40 0.20 0.027 117. BD*( 1) B 8 - B 9 /111. BD*( 1) B 5 - B 7 0.61 0.14 0.028 117. BD*( 1) B 8 - B 9 /112. BD*( 1) B 5 - B 8 0.94 0.14 0.034 117. BD*( 1) B 8 - B 9 /113. BD*( 1) B 5 - B 9 17.17 0.02 0.043 117. BD*( 1) B 8 - B 9 /115. BD*( 1) B 6 - B 7 114.75 0.02 0.114 117. BD*( 1) B 8 - B 9 /116. BD*( 1) B 7 - B 10 0.61 0.14 0.028 117. BD*( 1) B 8 - B 9 /118. BD*( 1) B 8 - B 10 0.94 0.14 0.034 117. BD*( 1) B 8 - B 9 /119. BD*( 1) B 9 - B 10 17.22 0.02 0.043 119. BD*( 1) B 9 - B 10 / 59. RY*( 1) B 7 0.99 0.30 0.054 119. BD*( 1) B 9 - B 10 / 69. RY*( 1) B 8 0.30 0.30 0.030 119. BD*( 1) B 9 - B 10 / 79. RY*( 1) B 9 0.39 1.30 0.073 119. BD*( 1) B 9 - B 10 / 81. RY*( 3) B 9 3.49 0.27 0.099 119. BD*( 1) B 9 - B 10 / 87. RY*( 9) B 9 0.26 1.64 0.066 119. BD*( 1) B 9 - B 10 / 89. RY*( 1) B 10 5.21 0.30 0.124 119. BD*( 1) B 9 - B 10 / 95. RY*( 7) B 10 0.29 1.60 0.069 119. BD*( 1) B 9 - B 10 /107. BD*( 1) H 1 - B 9 0.61 0.18 0.033 119. BD*( 1) B 9 - B 10 /108. BD*( 1) H 2 - B 8 0.74 0.17 0.035 119. BD*( 1) B 9 - B 10 /110. BD*( 1) H 4 - B 7 0.66 0.17 0.034 119. BD*( 1) B 9 - B 10 /111. BD*( 1) B 5 - B 7 0.34 0.12 0.020 119. BD*( 1) B 9 - B 10 /114. BD*( 1) B 5 - H 12 1.27 0.17 0.047 119. BD*( 1) B 9 - B 10 /118. BD*( 1) B 8 - B 10 1.03 0.12 0.034 119. BD*( 1) B 9 - B 10 /120. BD*( 1) B 10 - H 11 1.18 0.17 0.045 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B6) 1. BD ( 1) H 1 - B 9 0.99360 -0.02814 117(g),109(r),113(g),119(g) 22(r) 2. BD ( 1) H 2 - B 8 0.99155 -0.03838 22(r),117(g),112(g),118(g) 115(r),110(r) 3. BD ( 1) H 3 - B 6 0.99537 -0.02592 22(g),115(g),107(r) 4. BD ( 1) H 4 - B 7 0.99155 -0.03838 115(g),117(r),111(g),116(g) 119(v),113(v),108(r),49(v) 5. BD ( 1) B 5 - B 7 0.76908 0.07660 113(g),22(v),115(g),21(v) 119(v),109(v),107(v),117(v) 108(v),120(v),51(v),44(g) 64(g),82(v) 6. BD ( 1) B 5 - B 8 0.76660 0.07491 22(r),113(g),21(r),117(g) 109(r),107(v),119(v),115(v) 110(v),120(v),51(r),50(r) 44(g),74(g) 7. BD ( 1) B 5 - B 9 0.86020 0.17000 21(r),22(r),113(g),111(g) 119(g),116(v),51(r),108(v) 110(v),120(v),59(v),115(v) 39(g),117(g),112(g),49(r) 8. BD ( 1) B 5 - H 12 0.99155 -0.03838 21(r),113(g),111(g),112(g) 22(r),120(r),80(v),49(r) 9. BD ( 1) B 6 - B 7 0.87290 0.16573 115(g),117(r),22(g),82(r) 111(g),116(g),114(v),120(v) 112(v),118(v),113(v),119(v) 108(r),69(r),59(g) 10. BD ( 1) B 7 - B 10 0.76907 0.07660 119(g),22(v),115(g),21(v) 113(v),109(v),107(v),117(v) 108(v),114(v),51(v),64(g) 94(g),82(v) 11. BD ( 1) B 8 - B 9 0.86308 0.18256 22(r),117(g),50(r),59(r) 114(v),120(v),115(r),69(g) 116(v),111(v),118(g),112(g) 12. BD ( 1) B 8 - B 10 0.76659 0.07492 22(r),119(g),21(r),117(g) 109(r),107(v),113(v),115(v) 110(v),114(v),51(r),50(r) 74(g),94(g) 13. BD ( 1) B 9 - B 10 0.86016 0.17006 21(r),22(r),119(g),116(g) 113(g),111(v),51(r),108(v) 110(v),114(v),59(v),115(v) 89(g),117(g),118(g),49(r) 14. BD ( 1) B 10 - H 11 0.99155 -0.03838 21(r),119(g),116(g),118(g) 22(r),114(r),80(v),49(r) 15. CR ( 1) B 5 0.99917 -6.21521 113(g),21(r),22(r),115(v) 109(r),114(g),112(g),111(g) 81(v),107(v),51(r),61(v) 71(v) 16. CR ( 1) B 6 0.99925 -6.20926 22(g),119(r),113(r),117(r) 49(g) 17. CR ( 1) B 7 0.99917 -6.21520 115(g),119(v),113(v),117(r) 22(v),109(v),110(g),107(r) 116(g),111(g),50(v),41(v) 91(v),82(r) 18. CR ( 1) B 8 0.99917 -6.21520 22(r),117(g),109(r),119(v) 113(v),108(g),112(g),118(g) 50(r),41(v),91(v),107(v) 82(v) 19. CR ( 1) B 9 0.99925 -6.20915 115(r),107(g) 20. CR ( 1) B 10 0.99917 -6.21521 119(g),21(r),22(r),115(v) 109(r),120(g),116(g),118(g) 81(v),107(v),51(r),61(v) 71(v) 21. LP*( 1) B 6 0.37855 0.41160 119(r),113(r),51(g),39(r) 89(r),111(v),116(v),112(r) 118(r),56(g),81(r) 22. LP*( 2) B 6 0.34762 0.42558 117(r),69(r),110(v),114(r) 120(r),50(g),108(r),39(r) 89(r),115(g),119(r),113(r) 111(v),116(v),49(g),118(r) 112(r),58(g),74(r),55(g) 107(r),75(r) 23. RY*( 1) H 1 0.00024 1.09226 24. RY*( 2) H 1 0.00002 2.67463 25. RY*( 3) H 1 0.00002 2.67463 26. RY*( 4) H 1 0.00000 3.35968 27. RY*( 1) H 2 0.00031 1.08004 28. RY*( 2) H 2 0.00015 2.67474 29. RY*( 3) H 2 0.00001 3.35063 30. RY*( 4) H 2 0.00002 2.68142 31. RY*( 1) H 3 0.00024 1.09226 32. RY*( 2) H 3 0.00002 2.67463 33. RY*( 3) H 3 0.00002 2.67463 34. RY*( 4) H 3 0.00000 3.35968 35. RY*( 1) H 4 0.00031 1.08004 36. RY*( 2) H 4 0.00015 2.67474 37. RY*( 3) H 4 0.00001 3.35063 38. RY*( 4) H 4 0.00002 2.68142 39. RY*( 1) B 5 0.00934 0.92090 40. RY*( 2) B 5 0.00081 1.55156 41. RY*( 3) B 5 0.00064 0.87110 42. RY*( 4) B 5 0.00042 1.79500 43. RY*( 5) B 5 0.00029 2.45147 44. RY*( 6) B 5 0.00009 2.14925 45. RY*( 7) B 5 0.00004 2.21666 46. RY*( 8) B 5 0.00002 1.43086 47. RY*( 9) B 5 0.00002 2.23052 48. RY*( 10) B 5 0.00000 3.95135 49. RY*( 1) B 6 0.00091 1.50868 50. RY*( 2) B 6 0.00075 0.90763 51. RY*( 3) B 6 0.00072 0.88907 52. RY*( 4) B 6 0.00044 2.16745 53. RY*( 5) B 6 0.00031 1.83108 54. RY*( 6) B 6 0.00029 2.41159 55. RY*( 7) B 6 0.00002 2.06114 56. RY*( 8) B 6 0.00001 2.19991 57. RY*( 9) B 6 0.00002 1.80437 58. RY*( 10) B 6 0.00000 3.97431 59. RY*( 1) B 7 0.00934 0.92090 60. RY*( 2) B 7 0.00081 1.55158 61. RY*( 3) B 7 0.00064 0.87110 62. RY*( 4) B 7 0.00042 1.79501 63. RY*( 5) B 7 0.00029 2.45147 64. RY*( 6) B 7 0.00009 2.14924 65. RY*( 7) B 7 0.00004 2.21667 66. RY*( 8) B 7 0.00002 1.45306 67. RY*( 9) B 7 0.00002 2.20831 68. RY*( 10) B 7 0.00000 3.95136 69. RY*( 1) B 8 0.00934 0.92090 70. RY*( 2) B 8 0.00081 1.55158 71. RY*( 3) B 8 0.00064 0.87110 72. RY*( 4) B 8 0.00042 1.79501 73. RY*( 5) B 8 0.00029 2.45147 74. RY*( 6) B 8 0.00009 2.14924 75. RY*( 7) B 8 0.00004 2.21667 76. RY*( 8) B 8 0.00002 1.45305 77. RY*( 9) B 8 0.00002 2.20832 78. RY*( 10) B 8 0.00000 3.95136 79. RY*( 1) B 9 0.00102 1.91497 80. RY*( 2) B 9 0.00090 1.54282 81. RY*( 3) B 9 0.00075 0.88719 82. RY*( 4) B 9 0.00070 1.12453 83. RY*( 5) B 9 0.00030 2.20486 84. RY*( 6) B 9 0.00031 2.03401 85. RY*( 7) B 9 0.00003 1.54586 86. RY*( 8) B 9 0.00000 3.97332 87. RY*( 9) B 9 0.00001 2.26092 88. RY*( 10) B 9 0.00001 2.26049 89. RY*( 1) B 10 0.00934 0.92090 90. RY*( 2) B 10 0.00081 1.55156 91. RY*( 3) B 10 0.00064 0.87110 92. RY*( 4) B 10 0.00042 1.79500 93. RY*( 5) B 10 0.00029 2.45148 94. RY*( 6) B 10 0.00009 2.14923 95. RY*( 7) B 10 0.00004 2.21667 96. RY*( 8) B 10 0.00002 1.43087 97. RY*( 9) B 10 0.00002 2.23051 98. RY*( 10) B 10 0.00000 3.95135 99. RY*( 1) H 11 0.00031 1.08004 100. RY*( 2) H 11 0.00015 2.67474 101. RY*( 3) H 11 0.00002 2.68148 102. RY*( 4) H 11 0.00001 3.35056 103. RY*( 1) H 12 0.00031 1.08004 104. RY*( 2) H 12 0.00015 2.67474 105. RY*( 3) H 12 0.00002 2.68148 106. RY*( 4) H 12 0.00001 3.35057 107. BD*( 1) H 1 - B 9 0.01324 0.80295 108. BD*( 1) H 2 - B 8 0.00967 0.79339 109. BD*( 1) H 3 - B 6 0.01745 0.80607 110. BD*( 1) H 4 - B 7 0.00967 0.79339 111. BD*( 1) B 5 - B 7 0.01264 0.73466 112. BD*( 1) B 5 - B 8 0.01510 0.73635 113. BD*( 1) B 5 - B 9 0.15289 0.61891 115(v),119(g),117(g),39(g) 21(r),81(g),120(v),114(g) 112(g),59(v),108(v),110(v) 107(g),79(g),116(v),22(r) 45(g),69(v),87(g) 114. BD*( 1) B 5 - H 12 0.00967 0.79340 115. BD*( 1) B 6 - B 7 0.14542 0.61932 113(v),119(v),117(r),59(g) 50(g),108(r),110(g),111(g) 116(g),22(g),109(g),118(v) 112(v),114(v),120(v),39(v) 89(v),49(g),65(g) 116. BD*( 1) B 7 - B 10 0.01261 0.73467 117. BD*( 1) B 8 - B 9 0.16309 0.59746 115(r),119(g),113(g),22(r) 69(g),82(g),118(g),112(g) 80(g),111(v),116(v),88(g) 110(r),79(g),108(g),75(g) 107(g) 118. BD*( 1) B 8 - B 10 0.01510 0.73635 119. BD*( 1) B 9 - B 10 0.15295 0.61885 115(v),113(g),117(g),89(g) 21(r),81(g),114(v),120(g) 118(g),59(v),108(v),110(v) 107(g),79(g),111(v),22(r) 95(g),69(v),87(g) 120. BD*( 1) B 10 - H 11 0.00967 0.79340 ------------------------------- Total Lewis 18.47804 ( 92.3902%) Valence non-Lewis 1.46536 ( 7.3268%) Rydberg non-Lewis 0.05661 ( 0.2830%) ------------------------------- Total unit 1 20.00000 (100.0000%) Charge unit 1 -2.00000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.52927 0.36508 2 H 1 S Ryd( 2S) 0.00026 1.09356 3 H 1 px Ryd( 2p) 0.00003 2.69105 4 H 1 py Ryd( 2p) 0.00005 2.80003 5 H 1 pz Ryd( 2p) 0.00013 3.22088 6 H 2 S Val( 1S) 0.54428 0.35591 7 H 2 S Ryd( 2S) 0.00030 1.08117 8 H 2 px Ryd( 2p) 0.00000 2.67952 9 H 2 py Ryd( 2p) 0.00013 3.21465 10 H 2 pz Ryd( 2p) 0.00005 2.81077 11 H 3 S Val( 1S) 0.52927 0.36508 12 H 3 S Ryd( 2S) 0.00026 1.09356 13 H 3 px Ryd( 2p) 0.00003 2.69106 14 H 3 py Ryd( 2p) 0.00005 2.80003 15 H 3 pz Ryd( 2p) 0.00013 3.22088 16 H 4 S Val( 1S) 0.54428 0.35591 17 H 4 S Ryd( 2S) 0.00030 1.08117 18 H 4 px Ryd( 2p) 0.00000 2.67951 19 H 4 py Ryd( 2p) 0.00013 3.21465 20 H 4 pz Ryd( 2p) 0.00005 2.81077 21 B 5 S Cor( 1S) 0.99918 -6.20771 22 B 5 S Val( 2S) 0.33954 0.40448 23 B 5 S Ryd( 3S) 0.00245 1.75196 24 B 5 S Ryd( 4S) 0.00003 3.94731 25 B 5 px Val( 2p) 0.46510 0.47614 26 B 5 px Ryd( 3p) 0.00232 1.17232 27 B 5 py Val( 2p) 0.19534 0.42628 28 B 5 py Ryd( 3p) 0.00056 0.90865 29 B 5 pz Val( 2p) 0.33868 0.41587 30 B 5 pz Ryd( 3p) 0.00121 0.90593 31 B 5 dxy Ryd( 3d) 0.00034 2.27107 32 B 5 dxz Ryd( 3d) 0.00047 2.26864 33 B 5 dyz Ryd( 3d) 0.00021 2.06544 34 B 5 dx2y2 Ryd( 3d) 0.00042 2.37809 35 B 5 dz2 Ryd( 3d) 0.00035 2.10652 36 B 6 S Cor( 1S) 0.99920 -6.21045 37 B 6 S Val( 2S) 0.34831 0.39614 38 B 6 S Ryd( 3S) 0.00230 1.78246 39 B 6 S Ryd( 4S) 0.00003 3.94840 40 B 6 px Val( 2p) 0.42348 0.39780 41 B 6 px Ryd( 3p) 0.00089 0.89865 42 B 6 py Val( 2p) 0.43392 0.40843 43 B 6 py Ryd( 3p) 0.00133 0.94076 44 B 6 pz Val( 2p) 0.47423 0.44945 45 B 6 pz Ryd( 3p) 0.00305 1.10340 46 B 6 dxy Ryd( 3d) 0.00011 1.94309 47 B 6 dxz Ryd( 3d) 0.00040 2.18937 48 B 6 dyz Ryd( 3d) 0.00041 2.36669 49 B 6 dx2y2 Ryd( 3d) 0.00016 2.17869 50 B 6 dz2 Ryd( 3d) 0.00046 2.38760 51 B 7 S Cor( 1S) 0.99918 -6.20771 52 B 7 S Val( 2S) 0.33954 0.40448 53 B 7 S Ryd( 3S) 0.00245 1.75197 54 B 7 S Ryd( 4S) 0.00003 3.94731 55 B 7 px Val( 2p) 0.15098 0.42786 56 B 7 px Ryd( 3p) 0.00035 0.90314 57 B 7 py Val( 2p) 0.44633 0.46485 58 B 7 py Ryd( 3p) 0.00214 1.12373 59 B 7 pz Val( 2p) 0.40183 0.42558 60 B 7 pz Ryd( 3p) 0.00161 0.96004 61 B 7 dxy Ryd( 3d) 0.00030 2.20096 62 B 7 dxz Ryd( 3d) 0.00037 1.94311 63 B 7 dyz Ryd( 3d) 0.00045 2.36729 64 B 7 dx2y2 Ryd( 3d) 0.00035 2.34289 65 B 7 dz2 Ryd( 3d) 0.00032 2.23551 66 B 8 S Cor( 1S) 0.99918 -6.20771 67 B 8 S Val( 2S) 0.33954 0.40448 68 B 8 S Ryd( 3S) 0.00245 1.75197 69 B 8 S Ryd( 4S) 0.00003 3.94731 70 B 8 px Val( 2p) 0.15098 0.42786 71 B 8 px Ryd( 3p) 0.00035 0.90314 72 B 8 py Val( 2p) 0.44633 0.46485 73 B 8 py Ryd( 3p) 0.00214 1.12373 74 B 8 pz Val( 2p) 0.40183 0.42558 75 B 8 pz Ryd( 3p) 0.00161 0.96004 76 B 8 dxy Ryd( 3d) 0.00030 2.20096 77 B 8 dxz Ryd( 3d) 0.00037 1.94311 78 B 8 dyz Ryd( 3d) 0.00045 2.36728 79 B 8 dx2y2 Ryd( 3d) 0.00035 2.34289 80 B 8 dz2 Ryd( 3d) 0.00032 2.23551 81 B 9 S Cor( 1S) 0.99920 -6.21045 82 B 9 S Val( 2S) 0.34831 0.39614 83 B 9 S Ryd( 3S) 0.00230 1.78246 84 B 9 S Ryd( 4S) 0.00003 3.94840 85 B 9 px Val( 2p) 0.42348 0.39780 86 B 9 px Ryd( 3p) 0.00089 0.89864 87 B 9 py Val( 2p) 0.43392 0.40843 88 B 9 py Ryd( 3p) 0.00133 0.94076 89 B 9 pz Val( 2p) 0.47423 0.44945 90 B 9 pz Ryd( 3p) 0.00305 1.10340 91 B 9 dxy Ryd( 3d) 0.00011 1.94309 92 B 9 dxz Ryd( 3d) 0.00040 2.18937 93 B 9 dyz Ryd( 3d) 0.00041 2.36669 94 B 9 dx2y2 Ryd( 3d) 0.00016 2.17869 95 B 9 dz2 Ryd( 3d) 0.00046 2.38760 96 B 10 S Cor( 1S) 0.99918 -6.20771 97 B 10 S Val( 2S) 0.33954 0.40448 98 B 10 S Ryd( 3S) 0.00245 1.75196 99 B 10 S Ryd( 4S) 0.00003 3.94731 100 B 10 px Val( 2p) 0.46510 0.47613 101 B 10 px Ryd( 3p) 0.00232 1.17232 102 B 10 py Val( 2p) 0.19534 0.42628 103 B 10 py Ryd( 3p) 0.00056 0.90865 104 B 10 pz Val( 2p) 0.33869 0.41587 105 B 10 pz Ryd( 3p) 0.00121 0.90593 106 B 10 dxy Ryd( 3d) 0.00034 2.27107 107 B 10 dxz Ryd( 3d) 0.00047 2.26864 108 B 10 dyz Ryd( 3d) 0.00021 2.06544 109 B 10 dx2y2 Ryd( 3d) 0.00042 2.37809 110 B 10 dz2 Ryd( 3d) 0.00035 2.10651 111 H 11 S Val( 1S) 0.54428 0.35591 112 H 11 S Ryd( 2S) 0.00030 1.08117 113 H 11 px Ryd( 2p) 0.00015 3.33434 114 H 11 py Ryd( 2p) 0.00001 2.69144 115 H 11 pz Ryd( 2p) 0.00002 2.67915 116 H 12 S Val( 1S) 0.54428 0.35591 117 H 12 S Ryd( 2S) 0.00030 1.08117 118 H 12 px Ryd( 2p) 0.00015 3.33434 119 H 12 py Ryd( 2p) 0.00001 2.69144 120 H 12 pz Ryd( 2p) 0.00002 2.67914 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.02974 0.00000 0.52927 0.00047 0.52974 H 2 -0.04477 0.00000 0.54428 0.00048 0.54477 H 3 -0.02974 0.00000 0.52927 0.00047 0.52974 H 4 -0.04477 0.00000 0.54428 0.00048 0.54477 B 5 0.15378 0.99918 1.33867 0.00837 2.34622 B 6 -0.18827 0.99920 1.67993 0.00914 2.68827 B 7 0.15377 0.99918 1.33868 0.00837 2.34623 B 8 0.15377 0.99918 1.33868 0.00837 2.34623 B 9 -0.18827 0.99920 1.67993 0.00914 2.68827 B 10 0.15378 0.99918 1.33868 0.00837 2.34622 H 11 -0.04477 0.00000 0.54428 0.00048 0.54477 H 12 -0.04477 0.00000 0.54428 0.00048 0.54477 ======================================================================= * Total * 0.00000 5.99514 11.95025 0.05461 18.00000 Natural Population -------------------------------------------------------- Core 5.99514 ( 99.9189% of 6) Valence 11.95025 ( 99.5855% of 12) Natural Minimal Basis 17.94539 ( 99.6966% of 18) Natural Rydberg Basis 0.05461 ( 0.3034% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.53) H 2 1S( 0.54) H 3 1S( 0.53) H 4 1S( 0.54) B 5 [core]2S( 0.34)2p( 1.00) B 6 [core]2S( 0.35)2p( 1.33)3p( 0.01) B 7 [core]2S( 0.34)2p( 1.00) B 8 [core]2S( 0.34)2p( 1.00) B 9 [core]2S( 0.35)2p( 1.33)3p( 0.01) B 10 [core]2S( 0.34)2p( 1.00) H 11 1S( 0.54) H 12 1S( 0.54) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 14.43803 3.56197 6 6 0 6 6 0 0.17 2(2) 0.90 14.43803 3.56197 6 6 0 6 6 0 0.17 3(1) 0.80 14.43803 3.56197 6 6 0 6 6 0 0.17 4(2) 0.80 14.43803 3.56197 6 6 0 6 6 0 0.17 The hybrids on atom 6 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.200 to 0.250 and the NBO search repeated. The hybrids on atom 6 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.250 to 0.300 and the NBO search repeated. The hybrids on atom 6 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.300 to 0.350 and the NBO search repeated. The hybrids on atom 6 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.350 to 0.400 and the NBO search repeated. The hybrids on atom 6 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.400 to 0.450 and the NBO search repeated. The hybrids on atom 6 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.450 to 0.500 and the NBO search repeated. The hybrids on atom 6 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.500 to 0.550 and the NBO search repeated. 5(1) 0.70 16.47787 1.52213 6 12 0 0 0 0 0.17 6(2) 0.70 16.49039 1.50961 6 12 0 0 0 0 0.17 7(3) 0.70 16.48801 1.51199 6 12 0 0 0 0 0.17 8(4) 0.70 16.48801 1.51199 6 12 0 0 0 0 0.17 9(5) 0.70 16.47789 1.52211 6 12 0 0 0 0 0.17 10(6) 0.70 16.48801 1.51199 6 12 0 0 0 0 0.17 11(7) 0.70 16.48801 1.51199 6 12 0 0 0 0 0.17 12(8) 0.70 16.48801 1.51199 6 12 0 0 0 0 0.17 13(9) 0.70 16.47789 1.52211 6 12 0 0 0 0 0.17 14(1) 0.60 16.49039 1.50961 6 12 0 0 0 0 0.17 15(2) 0.60 16.48801 1.51199 6 12 0 0 0 0 0.17 16(3) 0.60 16.33180 1.66820 6 12 0 0 0 1 0.17 17(4) 0.60 16.48801 1.51199 6 12 0 0 0 0 0.17 18(5) 0.60 16.28017 1.71983 6 12 0 0 1 0 0.17 19(6) 0.60 16.47789 1.52211 6 12 0 0 0 0 0.17 20(7) 0.60 16.47787 1.52213 6 12 0 0 0 0 0.17 21(8) 0.60 16.28015 1.71985 6 12 0 0 1 0 0.17 22(9) 0.60 16.40202 1.59798 6 12 0 0 0 1 0.17 23(1) 0.50 13.72582 4.27418 6 7 0 5 0 3 0.24 24(2) 0.50 13.72582 4.27418 6 7 0 5 0 3 0.24 25(1) 0.70 16.49039 1.50961 6 12 0 0 0 0 0.17 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 5.99501 ( 99.917% of 6) Valence Lewis 10.49538 ( 87.461% of 12) ================== ============================ Total Lewis 16.49039 ( 91.613% of 18) ----------------------------------------------------- Valence non-Lewis 1.49240 ( 8.291% of 18) Rydberg non-Lewis 0.01721 ( 0.096% of 18) ================== ============================ Total non-Lewis 1.50961 ( 8.387% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.98991) BD ( 1) H 1 - B 9 ( 52.95%) 0.7276* H 1 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0028 -0.0025 0.0071 0.0147 ( 47.05%) 0.6860* B 9 s( 38.12%)p 1.62( 61.85%)d 0.00( 0.03%) -0.0007 0.6157 0.0455 0.0002 0.0975 0.0009 -0.3396 -0.0043 -0.7025 -0.0087 -0.0024 -0.0051 0.0121 -0.0023 0.0126 2. (0.99137) BD ( 1) H 2 - B 8 ( 54.43%) 0.7377* H 2 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0006 -0.0019 0.0145 -0.0073 ( 45.57%) 0.6751* B 8 s( 37.62%)p 1.66( 62.34%)d 0.00( 0.04%) -0.0007 0.6113 0.0502 0.0002 0.0921 0.0028 -0.7006 -0.0211 0.3515 0.0106 -0.0032 0.0021 -0.0139 -0.0125 -0.0049 3. (0.98991) BD ( 1) H 3 - B 6 ( 52.95%) 0.7276* H 3 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0028 0.0025 -0.0071 -0.0147 ( 47.05%) 0.6860* B 6 s( 38.12%)p 1.62( 61.85%)d 0.00( 0.03%) -0.0007 0.6157 0.0455 0.0002 -0.0975 -0.0009 0.3396 0.0043 0.7025 0.0087 -0.0024 -0.0051 0.0120 -0.0023 0.0126 4. (0.99137) BD ( 1) H 4 - B 7 ( 54.43%) 0.7377* H 4 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0006 0.0019 -0.0145 0.0073 ( 45.57%) 0.6751* B 7 s( 37.62%)p 1.66( 62.34%)d 0.00( 0.04%) -0.0007 0.6113 0.0502 0.0002 -0.0921 -0.0028 0.7006 0.0211 -0.3515 -0.0106 -0.0032 0.0021 -0.0139 -0.0125 -0.0049 5. (0.76276) BD ( 1) B 5 - B 9 ( 47.28%) 0.6876* B 5 s( 21.33%)p 3.68( 78.57%)d 0.00( 0.10%) -0.0014 0.4610 -0.0275 0.0007 0.4833 -0.0292 -0.2805 -0.0243 -0.6858 -0.0407 -0.0078 -0.0235 -0.0052 0.0168 -0.0100 ( 52.72%) 0.7261* B 9 s( 5.88%)p16.00( 94.02%)d 0.02( 0.11%) -0.0011 0.2419 -0.0160 0.0003 -0.9599 -0.0195 -0.0699 -0.0159 0.1121 -0.0265 -0.0134 -0.0289 -0.0028 0.0057 -0.0003 6. (0.99409) BD ( 1) B 5 - H 12 ( 45.95%) 0.6779* B 5 s( 30.27%)p 2.30( 69.70%)d 0.00( 0.03%) -0.0006 0.5475 0.0535 0.0001 -0.8063 -0.0180 -0.1715 -0.0047 -0.1306 -0.0047 0.0043 0.0008 -0.0010 0.0146 -0.0098 ( 54.05%) 0.7352* H 12 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0006 0.0161 0.0028 0.0014 7. (0.75477) BD ( 1) B 6 - B 7 ( 51.72%) 0.7192* B 6 s( 27.91%)p 2.58( 72.01%)d 0.00( 0.08%) -0.0014 0.5274 -0.0305 0.0007 -0.2461 -0.0166 0.4144 0.0392 -0.6959 0.0419 0.0064 0.0047 -0.0045 0.0060 0.0258 ( 48.28%) 0.6948* B 7 s( 31.18%)p 2.20( 68.73%)d 0.00( 0.09%) -0.0016 0.5574 -0.0325 0.0009 -0.0583 -0.0108 -0.0818 0.0546 0.8210 0.0134 0.0020 0.0023 -0.0259 -0.0010 0.0147 8. (0.75477) BD ( 1) B 6 - B 8 ( 51.72%) 0.7192* B 6 s( 27.91%)p 2.58( 72.01%)d 0.00( 0.08%) -0.0014 0.5274 -0.0305 0.0007 -0.0813 -0.0124 -0.8399 0.0071 -0.0667 0.0580 -0.0025 0.0030 0.0243 -0.0113 -0.0071 ( 48.28%) 0.6948* B 8 s( 31.18%)p 2.20( 68.73%)d 0.00( 0.09%) -0.0016 0.5574 -0.0325 0.0009 -0.1589 -0.0006 0.6841 -0.0231 0.4368 0.0524 -0.0076 0.0004 0.0051 -0.0196 -0.0207 9. (0.76277) BD ( 1) B 6 - B 10 ( 52.72%) 0.7261* B 6 s( 5.88%)p16.00( 94.02%)d 0.02( 0.11%) 0.0011 -0.2419 0.0160 -0.0003 -0.9599 -0.0195 -0.0699 -0.0159 0.1121 -0.0265 0.0134 0.0289 0.0028 -0.0057 0.0003 ( 47.28%) 0.6876* B 10 s( 21.33%)p 3.68( 78.57%)d 0.00( 0.10%) 0.0014 -0.4610 0.0275 -0.0007 0.4833 -0.0292 -0.2805 -0.0243 -0.6858 -0.0407 0.0078 0.0235 0.0052 -0.0168 0.0100 10. (0.75477) BD ( 1) B 7 - B 9 ( 48.28%) 0.6948* B 7 s( 31.18%)p 2.20( 68.73%)d 0.00( 0.09%) -0.0016 0.5574 -0.0325 0.0009 0.1589 0.0006 -0.6841 0.0231 -0.4368 -0.0524 -0.0076 0.0004 0.0051 -0.0196 -0.0207 ( 51.72%) 0.7192* B 9 s( 27.91%)p 2.58( 72.01%)d 0.00( 0.08%) -0.0014 0.5274 -0.0305 0.0007 0.0813 0.0124 0.8399 -0.0071 0.0666 -0.0580 -0.0025 0.0030 0.0243 -0.0113 -0.0071 11. (0.75477) BD ( 1) B 8 - B 9 ( 48.28%) 0.6948* B 8 s( 31.18%)p 2.20( 68.73%)d 0.00( 0.09%) -0.0016 0.5574 -0.0325 0.0009 0.0583 0.0108 0.0818 -0.0546 -0.8210 -0.0134 0.0020 0.0023 -0.0259 -0.0010 0.0147 ( 51.72%) 0.7192* B 9 s( 27.91%)p 2.58( 72.01%)d 0.00( 0.08%) -0.0014 0.5274 -0.0305 0.0007 0.2461 0.0166 -0.4144 -0.0392 0.6959 -0.0419 0.0064 0.0047 -0.0045 0.0060 0.0258 12. (0.99410) BD ( 1) B 10 - H 11 ( 45.95%) 0.6779* B 10 s( 30.26%)p 2.30( 69.70%)d 0.00( 0.03%) -0.0006 0.5475 0.0535 0.0001 0.8063 0.0180 0.1715 0.0047 0.1306 0.0047 0.0043 0.0008 -0.0010 0.0146 -0.0098 ( 54.05%) 0.7352* H 11 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0006 -0.0161 -0.0028 -0.0014 13. (0.99918) CR ( 1) B 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0010 0.0000 0.0000 0.0002 -0.0001 -0.0005 0.0000 -0.0011 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 14. (0.99917) CR ( 1) B 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0022 -0.0001 0.0000 0.0005 0.0000 -0.0003 0.0001 -0.0007 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 15. (0.99916) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0022 -0.0001 0.0000 0.0001 0.0000 -0.0007 0.0001 0.0004 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 16. (0.99916) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0022 -0.0001 0.0000 -0.0001 0.0000 0.0007 -0.0001 -0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 17. (0.99917) CR ( 1) B 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0022 -0.0001 0.0000 -0.0005 0.0000 0.0003 -0.0001 0.0007 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 18. (0.99918) CR ( 1) B 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0010 0.0000 0.0000 -0.0002 0.0001 0.0005 0.0000 0.0011 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 19. (0.36022) LP*( 1) B 5 s( 48.36%)p 1.07( 51.56%)d 0.00( 0.08%) 0.0000 0.6946 -0.0331 0.0005 0.3124 -0.0584 0.3209 0.0025 0.5579 0.0202 0.0140 0.0212 0.0052 0.0104 -0.0058 20. (0.14093) LP*( 2) B 5 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 -0.1165 -0.0016 0.8868 0.0120 -0.4449 -0.0060 0.0373 -0.0196 0.0000 -0.0117 -0.0029 21. (0.14093) LP*( 1) B 7 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.9801 0.0133 0.1723 0.0023 0.0868 0.0012 -0.0373 0.0196 0.0000 0.0117 0.0029 22. (0.14094) LP*( 1) B 8 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.9801 0.0133 0.1723 0.0023 0.0868 0.0012 0.0373 -0.0196 0.0000 -0.0117 -0.0029 23. (0.36023) LP*( 1) B 10 s( 48.36%)p 1.07( 51.56%)d 0.00( 0.08%) 0.0000 0.6946 -0.0331 0.0005 -0.3124 0.0584 -0.3209 -0.0025 -0.5579 -0.0202 0.0140 0.0212 0.0052 0.0104 -0.0058 24. (0.14093) LP*( 2) B 10 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 -0.1165 -0.0016 0.8868 0.0120 -0.4449 -0.0060 -0.0373 0.0196 0.0000 0.0117 0.0029 25. (0.00027) RY*( 1) H 1 s( 99.51%)p 0.00( 0.49%) -0.0016 0.9975 0.0108 -0.0299 -0.0625 26. (0.00002) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 27. (0.00002) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 28. (0.00001) RY*( 4) H 1 s( 0.52%)p99.99( 99.48%) 29. (0.00030) RY*( 1) H 2 s( 99.20%)p 0.01( 0.80%) 0.0020 0.9960 0.0104 -0.0795 0.0399 30. (0.00002) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*( 3) H 2 s( 0.82%)p99.99( 99.18%) 32. (0.00000) RY*( 4) H 2 s( 0.01%)p99.99( 99.99%) 33. (0.00027) RY*( 1) H 3 s( 99.51%)p 0.00( 0.49%) -0.0016 0.9975 -0.0108 0.0299 0.0625 34. (0.00002) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 35. (0.00002) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 36. (0.00001) RY*( 4) H 3 s( 0.52%)p99.99( 99.48%) 37. (0.00030) RY*( 1) H 4 s( 99.20%)p 0.01( 0.80%) 0.0020 0.9960 -0.0104 0.0795 -0.0399 38. (0.00002) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 3) H 4 s( 0.82%)p99.99( 99.18%) 40. (0.00000) RY*( 4) H 4 s( 0.01%)p99.99( 99.99%) 41. (0.00087) RY*( 1) B 5 s( 13.75%)p 6.20( 85.19%)d 0.08( 1.06%) 0.0000 0.0598 0.3410 0.1330 0.0413 0.9061 0.0084 0.1550 0.0059 0.0716 0.0305 0.0152 0.0050 0.0837 -0.0487 42. (0.00054) RY*( 2) B 5 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0024 0.0032 0.0011 0.0090 -0.1449 -0.0206 0.4273 -0.0434 0.8897 -0.0195 -0.0432 -0.0083 0.0117 -0.0058 43. (0.00041) RY*( 3) B 5 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 0.0001 0.0000 -0.0001 0.1865 0.0354 -0.6010 0.3609 0.6874 44. (0.00029) RY*( 4) B 5 s( 21.16%)p 0.01( 0.19%)d 3.72( 78.65%) 0.0000 0.0260 0.4232 -0.1785 0.0255 -0.0343 0.0044 -0.0065 0.0022 -0.0039 -0.2581 -0.1388 0.0099 -0.7026 0.4548 45. (0.00027) RY*( 5) B 5 s( 0.00%)p 1.00( 98.95%)d 0.01( 1.05%) 0.0000 0.0000 0.0000 0.0000 0.0021 -0.1160 -0.0160 0.8829 0.0080 -0.4429 0.0872 -0.0459 0.0001 -0.0275 -0.0070 46. (0.00007) RY*( 6) B 5 s( 0.53%)p 0.11( 0.06%)d99.99( 99.41%) 47. (0.00003) RY*( 7) B 5 s( 70.74%)p 0.20( 13.96%)d 0.22( 15.30%) 48. (0.00001) RY*( 8) B 5 s( 0.00%)p 1.00( 0.56%)d99.99( 99.44%) 49. (0.00001) RY*( 9) B 5 s( 0.00%)p 1.00( 1.06%)d92.92( 98.93%) 50. (0.00000) RY*(10) B 5 s( 93.86%)p 0.01( 0.63%)d 0.06( 5.51%) 51. (0.00094) RY*( 1) B 6 s( 11.99%)p 7.24( 86.74%)d 0.11( 1.27%) 0.0000 0.0673 0.3101 0.1384 0.0095 0.1431 -0.0264 -0.3966 -0.0551 -0.8282 -0.0124 -0.0267 0.0748 -0.0142 0.0776 52. (0.00061) RY*( 2) B 6 s( 0.00%)p 1.00( 99.36%)d 0.01( 0.64%) 0.0000 0.0000 0.0000 0.0000 -0.0017 0.0724 -0.0206 0.9012 0.0096 -0.4191 -0.0088 0.0103 0.0499 -0.0323 -0.0519 53. (0.00061) RY*( 3) B 6 s( 0.00%)p 1.00( 99.36%)d 0.01( 0.64%) 0.0000 0.0000 0.0000 0.0000 -0.0225 0.9820 0.0000 0.0000 -0.0039 0.1697 0.0329 0.0681 0.0046 -0.0146 0.0215 54. (0.00032) RY*( 4) B 6 s( 28.78%)p 0.01( 0.32%)d 2.46( 70.90%) 0.0000 0.0225 0.5121 -0.1583 0.0043 -0.0075 -0.0120 0.0208 -0.0250 0.0435 0.0955 0.2001 -0.5551 0.1146 -0.5818 55. (0.00008) RY*( 5) B 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 56. (0.00002) RY*( 6) B 6 s( 43.35%)p 0.19( 8.22%)d 1.12( 48.43%) 57. (0.00002) RY*( 7) B 6 s( 10.40%)p 0.24( 2.55%)d 8.37( 87.05%) 58. (0.00002) RY*( 8) B 6 s( 11.46%)p 0.24( 2.73%)d 7.49( 85.82%) 59. (0.00000) RY*( 9) B 6 s( 94.14%)p 0.01( 0.84%)d 0.05( 5.02%) 60. (0.00000) RY*(10) B 6 s( 0.06%)p 0.01( 0.00%)d99.99( 99.94%) 61. (0.00087) RY*( 1) B 7 s( 13.74%)p 6.20( 85.19%)d 0.08( 1.07%) 0.0000 0.0574 0.3412 0.1331 0.0048 0.1076 -0.0365 -0.8186 0.0183 0.4106 -0.0189 0.0089 -0.0701 -0.0701 -0.0198 62. (0.00054) RY*( 2) B 7 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.0078 -0.1535 -0.0215 0.4257 -0.0449 0.8889 -0.0093 -0.0019 0.0300 -0.0180 -0.0343 63. (0.00041) RY*( 3) B 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.3922 0.8610 0.1908 -0.2247 0.1341 64. (0.00029) RY*( 4) B 7 s( 21.16%)p 0.01( 0.19%)d 3.72( 78.65%) 0.0000 0.0263 0.4233 -0.1784 0.0030 -0.0043 -0.0232 0.0306 0.0116 -0.0154 0.1489 -0.0892 0.6222 0.5708 0.2085 65. (0.00027) RY*( 5) B 7 s( 0.00%)p 1.00( 98.95%)d 0.01( 1.05%) 0.0000 0.0000 0.0001 0.0000 -0.0177 0.9758 -0.0031 0.1716 -0.0016 0.0864 -0.0872 0.0457 0.0001 0.0276 0.0069 66. (0.00007) RY*( 6) B 7 s( 0.54%)p 0.12( 0.06%)d99.99( 99.39%) 67. (0.00002) RY*( 7) B 7 s( 6.58%)p 0.25( 1.65%)d13.94( 91.77%) 68. (0.00003) RY*( 8) B 7 s( 64.13%)p 0.20( 12.71%)d 0.36( 23.16%) 69. (0.00000) RY*( 9) B 7 s( 93.87%)p 0.01( 0.63%)d 0.06( 5.50%) 70. (0.00000) RY*(10) B 7 s( 0.00%)p 1.00( 1.24%)d79.39( 98.76%) 71. (0.00087) RY*( 1) B 8 s( 13.74%)p 6.20( 85.19%)d 0.08( 1.07%) 0.0000 0.0574 0.3412 0.1331 -0.0048 -0.1076 0.0365 0.8186 -0.0183 -0.4106 -0.0189 0.0089 -0.0701 -0.0701 -0.0198 72. (0.00054) RY*( 2) B 8 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.0078 -0.1535 -0.0215 0.4257 -0.0449 0.8889 0.0093 0.0017 -0.0300 0.0180 0.0343 73. (0.00041) RY*( 3) B 8 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 0.0001 0.0000 0.0001 0.3922 0.8610 0.1908 -0.2247 0.1341 74. (0.00029) RY*( 4) B 8 s( 21.17%)p 0.01( 0.19%)d 3.72( 78.65%) 0.0000 0.0263 0.4233 -0.1784 -0.0030 0.0040 0.0232 -0.0307 -0.0116 0.0154 0.1488 -0.0892 0.6222 0.5708 0.2085 75. (0.00027) RY*( 5) B 8 s( 0.00%)p 1.00( 98.95%)d 0.01( 1.05%) 0.0000 0.0000 0.0000 0.0000 -0.0177 0.9758 -0.0031 0.1716 -0.0016 0.0864 0.0873 -0.0458 0.0000 -0.0274 -0.0069 76. (0.00007) RY*( 6) B 8 s( 0.54%)p 0.12( 0.06%)d99.99( 99.39%) 77. (0.00002) RY*( 7) B 8 s( 6.59%)p 0.25( 1.65%)d13.94( 91.77%) 78. (0.00003) RY*( 8) B 8 s( 64.13%)p 0.20( 12.71%)d 0.36( 23.16%) 79. (0.00000) RY*( 9) B 8 s( 93.87%)p 0.01( 0.63%)d 0.06( 5.50%) 80. (0.00000) RY*(10) B 8 s( 0.00%)p 1.00( 1.24%)d79.39( 98.76%) 81. (0.00094) RY*( 1) B 9 s( 11.99%)p 7.24( 86.74%)d 0.11( 1.27%) 0.0000 0.0673 0.3101 0.1384 -0.0095 -0.1430 0.0264 0.3966 0.0551 0.8282 -0.0124 -0.0267 0.0748 -0.0142 0.0776 82. (0.00061) RY*( 2) B 9 s( 0.00%)p 1.00( 99.36%)d 0.01( 0.64%) 0.0000 0.0000 0.0000 0.0000 -0.0017 0.0724 -0.0206 0.9012 0.0096 -0.4191 0.0088 -0.0103 -0.0499 0.0323 0.0519 83. (0.00061) RY*( 3) B 9 s( 0.00%)p 1.00( 99.36%)d 0.01( 0.64%) 0.0000 0.0000 0.0000 0.0000 -0.0225 0.9820 0.0000 0.0000 -0.0039 0.1696 -0.0329 -0.0681 -0.0046 0.0146 -0.0215 84. (0.00032) RY*( 4) B 9 s( 28.78%)p 0.01( 0.32%)d 2.46( 70.90%) 0.0000 0.0225 0.5121 -0.1583 -0.0043 0.0075 0.0120 -0.0208 0.0250 -0.0435 0.0955 0.2001 -0.5551 0.1146 -0.5818 85. (0.00008) RY*( 5) B 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 86. (0.00002) RY*( 6) B 9 s( 43.35%)p 0.19( 8.22%)d 1.12( 48.43%) 87. (0.00002) RY*( 7) B 9 s( 10.40%)p 0.24( 2.55%)d 8.37( 87.05%) 88. (0.00002) RY*( 8) B 9 s( 11.46%)p 0.24( 2.73%)d 7.49( 85.82%) 89. (0.00000) RY*( 9) B 9 s( 94.14%)p 0.01( 0.84%)d 0.05( 5.02%) 90. (0.00000) RY*(10) B 9 s( 0.06%)p 0.01( 0.00%)d99.99( 99.94%) 91. (0.00087) RY*( 1) B 10 s( 13.75%)p 6.20( 85.19%)d 0.08( 1.06%) 0.0000 0.0598 0.3409 0.1330 -0.0413 -0.9061 -0.0084 -0.1550 -0.0059 -0.0716 0.0305 0.0152 0.0050 0.0837 -0.0487 92. (0.00054) RY*( 2) B 10 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0024 0.0032 0.0011 -0.0090 0.1449 0.0206 -0.4273 0.0434 -0.8897 -0.0195 -0.0432 -0.0083 0.0117 -0.0059 93. (0.00041) RY*( 3) B 10 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 -0.0001 0.0000 0.0000 0.1865 0.0354 -0.6010 0.3609 0.6874 94. (0.00029) RY*( 4) B 10 s( 21.16%)p 0.01( 0.19%)d 3.72( 78.65%) 0.0000 0.0260 0.4232 -0.1785 -0.0255 0.0343 -0.0044 0.0065 -0.0022 0.0040 -0.2581 -0.1388 0.0099 -0.7026 0.4548 95. (0.00027) RY*( 5) B 10 s( 0.00%)p 1.00( 98.95%)d 0.01( 1.05%) 0.0000 0.0000 0.0000 0.0000 0.0021 -0.1160 -0.0160 0.8829 0.0080 -0.4429 -0.0872 0.0458 -0.0001 0.0275 0.0069 96. (0.00007) RY*( 6) B 10 s( 0.53%)p 0.11( 0.06%)d99.99( 99.41%) 97. (0.00003) RY*( 7) B 10 s( 70.74%)p 0.20( 13.96%)d 0.22( 15.30%) 98. (0.00001) RY*( 8) B 10 s( 0.00%)p 1.00( 0.56%)d99.99( 99.44%) 99. (0.00001) RY*( 9) B 10 s( 0.00%)p 1.00( 1.06%)d92.91( 98.93%) 100. (0.00000) RY*(10) B 10 s( 93.86%)p 0.01( 0.63%)d 0.06( 5.51%) 101. (0.00030) RY*( 1) H 11 s( 99.20%)p 0.01( 0.80%) 0.0020 0.9960 0.0879 0.0155 0.0078 102. (0.00002) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 103. (0.00000) RY*( 3) H 11 s( 0.01%)p99.99( 99.99%) 104. (0.00000) RY*( 4) H 11 s( 0.82%)p99.99( 99.18%) 105. (0.00030) RY*( 1) H 12 s( 99.20%)p 0.01( 0.80%) 0.0020 0.9960 -0.0879 -0.0154 -0.0078 106. (0.00002) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 107. (0.00000) RY*( 3) H 12 s( 0.01%)p99.99( 99.99%) 108. (0.00000) RY*( 4) H 12 s( 0.82%)p99.99( 99.18%) 109. (0.01124) BD*( 1) H 1 - B 9 ( 47.05%) 0.6860* H 1 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0028 0.0025 -0.0071 -0.0147 ( 52.95%) -0.7276* B 9 s( 38.12%)p 1.62( 61.85%)d 0.00( 0.03%) 0.0007 -0.6157 -0.0455 -0.0002 -0.0975 -0.0009 0.3396 0.0043 0.7025 0.0087 0.0024 0.0051 -0.0121 0.0023 -0.0126 110. (0.01070) BD*( 1) H 2 - B 8 ( 45.57%) 0.6751* H 2 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0006 0.0019 -0.0145 0.0073 ( 54.43%) -0.7377* B 8 s( 37.62%)p 1.66( 62.34%)d 0.00( 0.04%) 0.0007 -0.6113 -0.0502 -0.0002 -0.0921 -0.0028 0.7006 0.0211 -0.3515 -0.0106 0.0032 -0.0021 0.0139 0.0125 0.0049 111. (0.01124) BD*( 1) H 3 - B 6 ( 47.05%) 0.6860* H 3 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0028 -0.0025 0.0071 0.0147 ( 52.95%) -0.7276* B 6 s( 38.12%)p 1.62( 61.85%)d 0.00( 0.03%) 0.0007 -0.6157 -0.0455 -0.0002 0.0975 0.0009 -0.3396 -0.0043 -0.7025 -0.0087 0.0024 0.0051 -0.0120 0.0023 -0.0126 112. (0.01070) BD*( 1) H 4 - B 7 ( 45.57%) 0.6751* H 4 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0006 -0.0019 0.0145 -0.0073 ( 54.43%) -0.7377* B 7 s( 37.62%)p 1.66( 62.34%)d 0.00( 0.04%) 0.0007 -0.6113 -0.0502 -0.0002 0.0921 0.0028 -0.7006 -0.0211 0.3515 0.0106 0.0032 -0.0021 0.0139 0.0125 0.0049 113. (0.03322) BD*( 1) B 5 - B 9 ( 52.72%) 0.7261* B 5 s( 21.33%)p 3.68( 78.57%)d 0.00( 0.10%) -0.0014 0.4610 -0.0275 0.0007 0.4833 -0.0292 -0.2805 -0.0243 -0.6858 -0.0407 -0.0078 -0.0235 -0.0052 0.0168 -0.0100 ( 47.28%) -0.6876* B 9 s( 5.88%)p16.00( 94.02%)d 0.02( 0.11%) -0.0011 0.2419 -0.0160 0.0003 -0.9599 -0.0195 -0.0699 -0.0159 0.1121 -0.0265 -0.0134 -0.0289 -0.0028 0.0057 -0.0003 114. (0.01561) BD*( 1) B 5 - H 12 ( 54.05%) 0.7352* B 5 s( 30.27%)p 2.30( 69.70%)d 0.00( 0.03%) -0.0006 0.5475 0.0535 0.0001 -0.8063 -0.0180 -0.1715 -0.0047 -0.1306 -0.0047 0.0043 0.0008 -0.0010 0.0146 -0.0098 ( 45.95%) -0.6779* H 12 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0006 0.0161 0.0028 0.0014 115. (0.01666) BD*( 1) B 6 - B 7 ( 48.28%) 0.6948* B 6 s( 27.91%)p 2.58( 72.01%)d 0.00( 0.08%) 0.0014 -0.5274 0.0305 -0.0007 0.2461 0.0166 -0.4144 -0.0392 0.6959 -0.0419 -0.0064 -0.0047 0.0045 -0.0060 -0.0258 ( 51.72%) -0.7192* B 7 s( 31.18%)p 2.20( 68.73%)d 0.00( 0.09%) 0.0016 -0.5574 0.0325 -0.0009 0.0583 0.0108 0.0818 -0.0546 -0.8210 -0.0134 -0.0020 -0.0023 0.0259 0.0010 -0.0147 116. (0.01666) BD*( 1) B 6 - B 8 ( 48.28%) 0.6948* B 6 s( 27.91%)p 2.58( 72.01%)d 0.00( 0.08%) 0.0014 -0.5274 0.0305 -0.0007 0.0813 0.0124 0.8399 -0.0071 0.0667 -0.0580 0.0025 -0.0030 -0.0243 0.0113 0.0071 ( 51.72%) -0.7192* B 8 s( 31.18%)p 2.20( 68.73%)d 0.00( 0.09%) 0.0016 -0.5574 0.0325 -0.0009 0.1589 0.0006 -0.6841 0.0231 -0.4368 -0.0524 0.0076 -0.0004 -0.0051 0.0196 0.0207 117. (0.03322) BD*( 1) B 6 - B 10 ( 47.28%) 0.6876* B 6 s( 5.88%)p16.00( 94.02%)d 0.02( 0.11%) -0.0011 0.2419 -0.0160 0.0003 0.9599 0.0195 0.0699 0.0159 -0.1121 0.0265 -0.0134 -0.0289 -0.0028 0.0057 -0.0003 ( 52.72%) -0.7261* B 10 s( 21.33%)p 3.68( 78.57%)d 0.00( 0.10%) -0.0014 0.4610 -0.0275 0.0007 -0.4833 0.0292 0.2805 0.0243 0.6858 0.0407 -0.0078 -0.0235 -0.0052 0.0168 -0.0100 118. (0.01666) BD*( 1) B 7 - B 9 ( 51.72%) 0.7192* B 7 s( 31.18%)p 2.20( 68.73%)d 0.00( 0.09%) -0.0016 0.5574 -0.0325 0.0009 0.1589 0.0006 -0.6841 0.0231 -0.4368 -0.0524 -0.0076 0.0004 0.0051 -0.0196 -0.0207 ( 48.28%) -0.6948* B 9 s( 27.91%)p 2.58( 72.01%)d 0.00( 0.08%) -0.0014 0.5274 -0.0305 0.0007 0.0813 0.0124 0.8399 -0.0071 0.0666 -0.0580 -0.0025 0.0030 0.0243 -0.0113 -0.0071 119. (0.01666) BD*( 1) B 8 - B 9 ( 51.72%) 0.7192* B 8 s( 31.18%)p 2.20( 68.73%)d 0.00( 0.09%) -0.0016 0.5574 -0.0325 0.0009 0.0583 0.0108 0.0818 -0.0546 -0.8210 -0.0134 0.0020 0.0023 -0.0259 -0.0010 0.0147 ( 48.28%) -0.6948* B 9 s( 27.91%)p 2.58( 72.01%)d 0.00( 0.08%) -0.0014 0.5274 -0.0305 0.0007 0.2461 0.0166 -0.4144 -0.0392 0.6959 -0.0419 0.0064 0.0047 -0.0045 0.0060 0.0258 120. (0.01561) BD*( 1) B 10 - H 11 ( 54.05%) 0.7352* B 10 s( 30.26%)p 2.30( 69.70%)d 0.00( 0.03%) -0.0006 0.5475 0.0535 0.0001 0.8063 0.0180 0.1715 0.0047 0.1306 0.0047 0.0043 0.0008 -0.0010 0.0146 -0.0098 ( 45.95%) -0.6779* H 11 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0006 -0.0161 -0.0028 -0.0014 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) H 1 - B 9 27.0 109.8 -- -- -- 153.3 286.0 1.8 3. BD ( 1) H 3 - B 6 153.0 289.8 -- -- -- 26.7 106.0 1.8 5. BD ( 1) B 5 - B 9 124.7 347.4 143.0 326.1 23.7 85.0 185.0 33.9 6. BD ( 1) B 5 - H 12 95.0 190.0 99.1 192.1 4.6 -- -- -- 7. BD ( 1) B 6 - B 7 160.9 85.4 141.3 120.1 25.1 5.1 201.5 17.4 8. BD ( 1) B 6 - B 8 108.4 281.6 90.6 263.6 25.1 54.3 103.6 17.4 9. BD ( 1) B 6 - B 10 124.7 347.4 95.0 5.0 33.9 37.0 146.1 23.7 10. BD ( 1) B 7 - B 9 108.4 281.6 125.7 283.6 17.4 89.4 83.6 25.1 11. BD ( 1) B 8 - B 9 160.9 85.4 174.9 21.5 17.4 38.7 300.1 25.1 12. BD ( 1) B 10 - H 11 85.0 10.0 80.9 12.1 4.6 -- -- -- 19. LP*( 1) B 5 -- -- 35.4 51.9 -- -- -- -- 20. LP*( 2) B 5 -- -- 116.4 97.5 -- -- -- -- 21. LP*( 1) B 7 -- -- 85.0 10.0 -- -- -- -- 22. LP*( 1) B 8 -- -- 85.0 10.0 -- -- -- -- 23. LP*( 1) B 10 -- -- 144.6 231.9 -- -- -- -- 24. LP*( 2) B 10 -- -- 116.4 97.5 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - B 9 / 23. LP*( 1) B 10 2.20 0.46 0.050 1. BD ( 1) H 1 - B 9 /111. BD*( 1) H 3 - B 6 0.35 0.83 0.021 1. BD ( 1) H 1 - B 9 /113. BD*( 1) B 5 - B 9 2.14 0.72 0.050 1. BD ( 1) H 1 - B 9 /118. BD*( 1) B 7 - B 9 1.31 0.78 0.040 1. BD ( 1) H 1 - B 9 /119. BD*( 1) B 8 - B 9 1.31 0.78 0.040 2. BD ( 1) H 2 - B 8 / 19. LP*( 1) B 5 0.34 0.46 0.020 2. BD ( 1) H 2 - B 8 / 20. LP*( 2) B 5 2.93 0.46 0.050 2. BD ( 1) H 2 - B 8 / 23. LP*( 1) B 10 0.34 0.46 0.020 2. BD ( 1) H 2 - B 8 / 24. LP*( 2) B 10 2.93 0.46 0.050 2. BD ( 1) H 2 - B 8 / 51. RY*( 1) B 6 0.27 1.56 0.026 2. BD ( 1) H 2 - B 8 / 81. RY*( 1) B 9 0.27 1.56 0.026 2. BD ( 1) H 2 - B 8 /112. BD*( 1) H 4 - B 7 0.31 0.83 0.020 2. BD ( 1) H 2 - B 8 /116. BD*( 1) B 6 - B 8 1.01 0.78 0.036 2. BD ( 1) H 2 - B 8 /119. BD*( 1) B 8 - B 9 1.01 0.78 0.036 3. BD ( 1) H 3 - B 6 / 19. LP*( 1) B 5 2.20 0.46 0.050 3. BD ( 1) H 3 - B 6 /109. BD*( 1) H 1 - B 9 0.35 0.83 0.021 3. BD ( 1) H 3 - B 6 /115. BD*( 1) B 6 - B 7 1.31 0.78 0.040 3. BD ( 1) H 3 - B 6 /116. BD*( 1) B 6 - B 8 1.31 0.78 0.040 3. BD ( 1) H 3 - B 6 /117. BD*( 1) B 6 - B 10 2.14 0.72 0.050 4. BD ( 1) H 4 - B 7 / 19. LP*( 1) B 5 0.34 0.46 0.020 4. BD ( 1) H 4 - B 7 / 20. LP*( 2) B 5 2.93 0.46 0.050 4. BD ( 1) H 4 - B 7 / 23. LP*( 1) B 10 0.34 0.46 0.020 4. BD ( 1) H 4 - B 7 / 24. LP*( 2) B 10 2.93 0.46 0.050 4. BD ( 1) H 4 - B 7 / 51. RY*( 1) B 6 0.27 1.56 0.026 4. BD ( 1) H 4 - B 7 / 81. RY*( 1) B 9 0.27 1.56 0.026 4. BD ( 1) H 4 - B 7 /110. BD*( 1) H 2 - B 8 0.31 0.83 0.020 4. BD ( 1) H 4 - B 7 /115. BD*( 1) B 6 - B 7 1.01 0.78 0.036 4. BD ( 1) H 4 - B 7 /118. BD*( 1) B 7 - B 9 1.01 0.78 0.036 5. BD ( 1) B 5 - B 9 / 19. LP*( 1) B 5 2.97 0.28 0.039 5. BD ( 1) B 5 - B 9 / 21. LP*( 1) B 7 19.13 0.28 0.098 5. BD ( 1) B 5 - B 9 / 22. LP*( 1) B 8 19.13 0.28 0.098 5. BD ( 1) B 5 - B 9 / 23. LP*( 1) B 10 7.53 0.28 0.062 5. BD ( 1) B 5 - B 9 / 53. RY*( 3) B 6 0.43 0.74 0.026 5. BD ( 1) B 5 - B 9 / 83. RY*( 3) B 9 0.45 0.74 0.026 5. BD ( 1) B 5 - B 9 / 92. RY*( 2) B 10 0.79 0.74 0.035 5. BD ( 1) B 5 - B 9 /110. BD*( 1) H 2 - B 8 1.85 0.65 0.050 5. BD ( 1) B 5 - B 9 /111. BD*( 1) H 3 - B 6 0.72 0.65 0.031 5. BD ( 1) B 5 - B 9 /112. BD*( 1) H 4 - B 7 1.85 0.65 0.050 5. BD ( 1) B 5 - B 9 /115. BD*( 1) B 6 - B 7 1.00 0.60 0.035 5. BD ( 1) B 5 - B 9 /116. BD*( 1) B 6 - B 8 1.00 0.60 0.035 5. BD ( 1) B 5 - B 9 /118. BD*( 1) B 7 - B 9 2.96 0.60 0.060 5. BD ( 1) B 5 - B 9 /119. BD*( 1) B 8 - B 9 2.96 0.60 0.060 6. BD ( 1) B 5 - H 12 / 19. LP*( 1) B 5 1.11 0.46 0.036 6. BD ( 1) B 5 - H 12 / 21. LP*( 1) B 7 2.20 0.46 0.043 6. BD ( 1) B 5 - H 12 / 22. LP*( 1) B 8 2.20 0.46 0.043 6. BD ( 1) B 5 - H 12 / 51. RY*( 1) B 6 0.28 1.56 0.026 6. BD ( 1) B 5 - H 12 /113. BD*( 1) B 5 - B 9 1.17 0.72 0.037 6. BD ( 1) B 5 - H 12 /120. BD*( 1) B 10 - H 11 0.29 0.83 0.020 7. BD ( 1) B 6 - B 7 / 19. LP*( 1) B 5 133.60 0.33 0.281 7. BD ( 1) B 6 - B 7 / 20. LP*( 2) B 5 16.05 0.33 0.097 7. BD ( 1) B 6 - B 7 / 23. LP*( 1) B 10 28.96 0.33 0.131 7. BD ( 1) B 6 - B 7 / 24. LP*( 2) B 10 16.05 0.33 0.097 7. BD ( 1) B 6 - B 7 / 42. RY*( 2) B 5 0.45 0.79 0.027 7. BD ( 1) B 6 - B 7 / 45. RY*( 5) B 5 0.39 0.81 0.026 7. BD ( 1) B 6 - B 7 / 55. RY*( 5) B 6 0.25 2.08 0.033 7. BD ( 1) B 6 - B 7 / 95. RY*( 5) B 10 0.39 0.81 0.026 7. BD ( 1) B 6 - B 7 /109. BD*( 1) H 1 - B 9 0.68 0.69 0.031 7. BD ( 1) B 6 - B 7 /110. BD*( 1) H 2 - B 8 0.50 0.70 0.027 7. BD ( 1) B 6 - B 7 /113. BD*( 1) B 5 - B 9 0.53 0.59 0.025 7. BD ( 1) B 6 - B 7 /114. BD*( 1) B 5 - H 12 6.17 0.70 0.095 7. BD ( 1) B 6 - B 7 /117. BD*( 1) B 6 - B 10 8.11 0.59 0.098 7. BD ( 1) B 6 - B 7 /120. BD*( 1) B 10 - H 11 4.85 0.70 0.084 8. BD ( 1) B 6 - B 8 / 19. LP*( 1) B 5 133.60 0.33 0.281 8. BD ( 1) B 6 - B 8 / 20. LP*( 2) B 5 16.05 0.33 0.097 8. BD ( 1) B 6 - B 8 / 23. LP*( 1) B 10 28.96 0.33 0.131 8. BD ( 1) B 6 - B 8 / 24. LP*( 2) B 10 16.05 0.33 0.097 8. BD ( 1) B 6 - B 8 / 42. RY*( 2) B 5 0.45 0.79 0.027 8. BD ( 1) B 6 - B 8 / 45. RY*( 5) B 5 0.39 0.81 0.026 8. BD ( 1) B 6 - B 8 / 55. RY*( 5) B 6 0.25 2.08 0.033 8. BD ( 1) B 6 - B 8 / 95. RY*( 5) B 10 0.39 0.81 0.026 8. BD ( 1) B 6 - B 8 /109. BD*( 1) H 1 - B 9 0.68 0.69 0.031 8. BD ( 1) B 6 - B 8 /112. BD*( 1) H 4 - B 7 0.50 0.70 0.027 8. BD ( 1) B 6 - B 8 /113. BD*( 1) B 5 - B 9 0.53 0.59 0.025 8. BD ( 1) B 6 - B 8 /114. BD*( 1) B 5 - H 12 6.17 0.70 0.095 8. BD ( 1) B 6 - B 8 /117. BD*( 1) B 6 - B 10 8.11 0.59 0.098 8. BD ( 1) B 6 - B 8 /120. BD*( 1) B 10 - H 11 4.85 0.70 0.084 9. BD ( 1) B 6 - B 10 / 19. LP*( 1) B 5 7.53 0.28 0.062 9. BD ( 1) B 6 - B 10 / 21. LP*( 1) B 7 19.13 0.28 0.098 9. BD ( 1) B 6 - B 10 / 22. LP*( 1) B 8 19.13 0.28 0.098 9. BD ( 1) B 6 - B 10 / 23. LP*( 1) B 10 2.97 0.28 0.039 9. BD ( 1) B 6 - B 10 / 42. RY*( 2) B 5 0.79 0.74 0.035 9. BD ( 1) B 6 - B 10 / 53. RY*( 3) B 6 0.45 0.74 0.026 9. BD ( 1) B 6 - B 10 / 83. RY*( 3) B 9 0.43 0.74 0.026 9. BD ( 1) B 6 - B 10 /109. BD*( 1) H 1 - B 9 0.72 0.65 0.031 9. BD ( 1) B 6 - B 10 /110. BD*( 1) H 2 - B 8 1.85 0.65 0.050 9. BD ( 1) B 6 - B 10 /112. BD*( 1) H 4 - B 7 1.85 0.65 0.050 9. BD ( 1) B 6 - B 10 /115. BD*( 1) B 6 - B 7 2.96 0.60 0.060 9. BD ( 1) B 6 - B 10 /116. BD*( 1) B 6 - B 8 2.96 0.60 0.060 9. BD ( 1) B 6 - B 10 /118. BD*( 1) B 7 - B 9 1.00 0.60 0.035 9. BD ( 1) B 6 - B 10 /119. BD*( 1) B 8 - B 9 1.00 0.60 0.035 10. BD ( 1) B 7 - B 9 / 19. LP*( 1) B 5 28.96 0.33 0.131 10. BD ( 1) B 7 - B 9 / 20. LP*( 2) B 5 16.05 0.33 0.097 10. BD ( 1) B 7 - B 9 / 23. LP*( 1) B 10 133.60 0.33 0.281 10. BD ( 1) B 7 - B 9 / 24. LP*( 2) B 10 16.05 0.33 0.097 10. BD ( 1) B 7 - B 9 / 45. RY*( 5) B 5 0.39 0.81 0.026 10. BD ( 1) B 7 - B 9 / 85. RY*( 5) B 9 0.25 2.08 0.033 10. BD ( 1) B 7 - B 9 / 92. RY*( 2) B 10 0.45 0.79 0.027 10. BD ( 1) B 7 - B 9 / 95. RY*( 5) B 10 0.39 0.81 0.026 10. BD ( 1) B 7 - B 9 /110. BD*( 1) H 2 - B 8 0.50 0.70 0.027 10. BD ( 1) B 7 - B 9 /111. BD*( 1) H 3 - B 6 0.68 0.69 0.031 10. BD ( 1) B 7 - B 9 /113. BD*( 1) B 5 - B 9 8.11 0.59 0.098 10. BD ( 1) B 7 - B 9 /114. BD*( 1) B 5 - H 12 4.85 0.70 0.084 10. BD ( 1) B 7 - B 9 /117. BD*( 1) B 6 - B 10 0.53 0.59 0.025 10. BD ( 1) B 7 - B 9 /120. BD*( 1) B 10 - H 11 6.17 0.70 0.095 11. BD ( 1) B 8 - B 9 / 19. LP*( 1) B 5 28.96 0.33 0.131 11. BD ( 1) B 8 - B 9 / 20. LP*( 2) B 5 16.05 0.33 0.097 11. BD ( 1) B 8 - B 9 / 23. LP*( 1) B 10 133.61 0.33 0.281 11. BD ( 1) B 8 - B 9 / 24. LP*( 2) B 10 16.05 0.33 0.097 11. BD ( 1) B 8 - B 9 / 45. RY*( 5) B 5 0.39 0.81 0.026 11. BD ( 1) B 8 - B 9 / 85. RY*( 5) B 9 0.25 2.08 0.033 11. BD ( 1) B 8 - B 9 / 92. RY*( 2) B 10 0.45 0.79 0.027 11. BD ( 1) B 8 - B 9 / 95. RY*( 5) B 10 0.39 0.81 0.026 11. BD ( 1) B 8 - B 9 /111. BD*( 1) H 3 - B 6 0.68 0.69 0.031 11. BD ( 1) B 8 - B 9 /112. BD*( 1) H 4 - B 7 0.50 0.70 0.027 11. BD ( 1) B 8 - B 9 /113. BD*( 1) B 5 - B 9 8.11 0.59 0.098 11. BD ( 1) B 8 - B 9 /114. BD*( 1) B 5 - H 12 4.85 0.70 0.084 11. BD ( 1) B 8 - B 9 /117. BD*( 1) B 6 - B 10 0.53 0.59 0.025 11. BD ( 1) B 8 - B 9 /120. BD*( 1) B 10 - H 11 6.17 0.70 0.095 12. BD ( 1) B 10 - H 11 / 21. LP*( 1) B 7 2.20 0.46 0.043 12. BD ( 1) B 10 - H 11 / 22. LP*( 1) B 8 2.20 0.46 0.043 12. BD ( 1) B 10 - H 11 / 23. LP*( 1) B 10 1.11 0.46 0.036 12. BD ( 1) B 10 - H 11 / 81. RY*( 1) B 9 0.28 1.56 0.026 12. BD ( 1) B 10 - H 11 /114. BD*( 1) B 5 - H 12 0.29 0.83 0.020 12. BD ( 1) B 10 - H 11 /117. BD*( 1) B 6 - B 10 1.17 0.72 0.037 13. CR ( 1) B 5 / 19. LP*( 1) B 5 5.05 6.64 0.289 13. CR ( 1) B 5 / 21. LP*( 1) B 7 3.35 6.64 0.203 13. CR ( 1) B 5 / 22. LP*( 1) B 8 3.35 6.64 0.203 13. CR ( 1) B 5 / 53. RY*( 3) B 6 0.33 7.10 0.061 13. CR ( 1) B 5 / 83. RY*( 3) B 9 0.33 7.10 0.061 13. CR ( 1) B 5 /111. BD*( 1) H 3 - B 6 0.31 7.01 0.059 13. CR ( 1) B 5 /113. BD*( 1) B 5 - B 9 0.32 6.90 0.061 13. CR ( 1) B 5 /114. BD*( 1) B 5 - H 12 0.25 7.02 0.053 13. CR ( 1) B 5 /117. BD*( 1) B 6 - B 10 0.75 6.90 0.092 14. CR ( 1) B 6 / 19. LP*( 1) B 5 5.19 6.65 0.293 14. CR ( 1) B 6 / 42. RY*( 2) B 5 0.31 7.11 0.059 14. CR ( 1) B 6 / 62. RY*( 2) B 7 0.31 7.11 0.060 14. CR ( 1) B 6 / 72. RY*( 2) B 8 0.31 7.11 0.060 14. CR ( 1) B 6 / 92. RY*( 2) B 10 0.31 7.11 0.059 14. CR ( 1) B 6 /110. BD*( 1) H 2 - B 8 0.25 7.02 0.053 14. CR ( 1) B 6 /111. BD*( 1) H 3 - B 6 0.37 7.01 0.065 14. CR ( 1) B 6 /112. BD*( 1) H 4 - B 7 0.25 7.02 0.053 14. CR ( 1) B 6 /114. BD*( 1) B 5 - H 12 0.50 7.02 0.075 14. CR ( 1) B 6 /115. BD*( 1) B 6 - B 7 0.57 6.96 0.080 14. CR ( 1) B 6 /116. BD*( 1) B 6 - B 8 0.57 6.96 0.080 14. CR ( 1) B 6 /117. BD*( 1) B 6 - B 10 2.17 6.91 0.157 14. CR ( 1) B 6 /120. BD*( 1) B 10 - H 11 0.28 7.02 0.056 15. CR ( 1) B 7 / 19. LP*( 1) B 5 1.76 6.64 0.171 15. CR ( 1) B 7 / 20. LP*( 2) B 5 3.35 6.65 0.203 15. CR ( 1) B 7 / 23. LP*( 1) B 10 1.76 6.64 0.171 15. CR ( 1) B 7 / 24. LP*( 2) B 10 3.35 6.65 0.203 15. CR ( 1) B 7 / 52. RY*( 2) B 6 0.33 7.10 0.061 15. CR ( 1) B 7 / 82. RY*( 2) B 9 0.33 7.10 0.061 15. CR ( 1) B 7 /109. BD*( 1) H 1 - B 9 0.27 7.01 0.056 15. CR ( 1) B 7 /111. BD*( 1) H 3 - B 6 0.27 7.01 0.056 15. CR ( 1) B 7 /112. BD*( 1) H 4 - B 7 0.48 7.01 0.074 15. CR ( 1) B 7 /114. BD*( 1) B 5 - H 12 0.37 7.02 0.065 15. CR ( 1) B 7 /115. BD*( 1) B 6 - B 7 0.27 6.96 0.055 15. CR ( 1) B 7 /118. BD*( 1) B 7 - B 9 0.27 6.96 0.055 15. CR ( 1) B 7 /120. BD*( 1) B 10 - H 11 0.37 7.02 0.065 16. CR ( 1) B 8 / 19. LP*( 1) B 5 1.76 6.64 0.171 16. CR ( 1) B 8 / 20. LP*( 2) B 5 3.35 6.65 0.203 16. CR ( 1) B 8 / 23. LP*( 1) B 10 1.76 6.64 0.171 16. CR ( 1) B 8 / 24. LP*( 2) B 10 3.35 6.65 0.203 16. CR ( 1) B 8 / 52. RY*( 2) B 6 0.33 7.10 0.061 16. CR ( 1) B 8 / 82. RY*( 2) B 9 0.33 7.10 0.061 16. CR ( 1) B 8 /109. BD*( 1) H 1 - B 9 0.27 7.01 0.056 16. CR ( 1) B 8 /110. BD*( 1) H 2 - B 8 0.48 7.01 0.074 16. CR ( 1) B 8 /111. BD*( 1) H 3 - B 6 0.27 7.01 0.056 16. CR ( 1) B 8 /114. BD*( 1) B 5 - H 12 0.37 7.02 0.065 16. CR ( 1) B 8 /116. BD*( 1) B 6 - B 8 0.27 6.96 0.055 16. CR ( 1) B 8 /119. BD*( 1) B 8 - B 9 0.27 6.96 0.055 16. CR ( 1) B 8 /120. BD*( 1) B 10 - H 11 0.37 7.02 0.065 17. CR ( 1) B 9 / 23. LP*( 1) B 10 5.19 6.65 0.293 17. CR ( 1) B 9 / 42. RY*( 2) B 5 0.31 7.11 0.059 17. CR ( 1) B 9 / 62. RY*( 2) B 7 0.31 7.11 0.060 17. CR ( 1) B 9 / 72. RY*( 2) B 8 0.31 7.11 0.060 17. CR ( 1) B 9 / 92. RY*( 2) B 10 0.31 7.11 0.059 17. CR ( 1) B 9 /109. BD*( 1) H 1 - B 9 0.37 7.01 0.065 17. CR ( 1) B 9 /110. BD*( 1) H 2 - B 8 0.25 7.02 0.053 17. CR ( 1) B 9 /112. BD*( 1) H 4 - B 7 0.25 7.02 0.053 17. CR ( 1) B 9 /113. BD*( 1) B 5 - B 9 2.17 6.91 0.157 17. CR ( 1) B 9 /114. BD*( 1) B 5 - H 12 0.28 7.02 0.056 17. CR ( 1) B 9 /118. BD*( 1) B 7 - B 9 0.57 6.96 0.080 17. CR ( 1) B 9 /119. BD*( 1) B 8 - B 9 0.57 6.96 0.080 17. CR ( 1) B 9 /120. BD*( 1) B 10 - H 11 0.50 7.02 0.075 18. CR ( 1) B 10 / 21. LP*( 1) B 7 3.35 6.64 0.203 18. CR ( 1) B 10 / 22. LP*( 1) B 8 3.35 6.64 0.203 18. CR ( 1) B 10 / 23. LP*( 1) B 10 5.05 6.64 0.289 18. CR ( 1) B 10 / 53. RY*( 3) B 6 0.33 7.10 0.061 18. CR ( 1) B 10 / 83. RY*( 3) B 9 0.33 7.10 0.061 18. CR ( 1) B 10 /109. BD*( 1) H 1 - B 9 0.31 7.01 0.059 18. CR ( 1) B 10 /113. BD*( 1) B 5 - B 9 0.75 6.90 0.092 18. CR ( 1) B 10 /117. BD*( 1) B 6 - B 10 0.32 6.90 0.061 18. CR ( 1) B 10 /120. BD*( 1) B 10 - H 11 0.25 7.02 0.053 19. LP*( 1) B 5 / 41. RY*( 1) B 5 0.68 1.14 0.058 19. LP*( 1) B 5 / 42. RY*( 2) B 5 2.27 0.46 0.068 19. LP*( 1) B 5 / 48. RY*( 8) B 5 0.28 1.82 0.047 19. LP*( 1) B 5 / 50. RY*( 10) B 5 0.46 3.56 0.086 19. LP*( 1) B 5 / 53. RY*( 3) B 6 2.00 0.46 0.064 19. LP*( 1) B 5 / 55. RY*( 5) B 6 0.28 1.75 0.046 19. LP*( 1) B 5 / 57. RY*( 7) B 6 0.48 1.70 0.060 19. LP*( 1) B 5 / 65. RY*( 5) B 7 1.13 0.48 0.049 19. LP*( 1) B 5 / 75. RY*( 5) B 8 1.13 0.48 0.049 19. LP*( 1) B 5 /109. BD*( 1) H 1 - B 9 2.47 0.37 0.062 19. LP*( 1) B 5 /110. BD*( 1) H 2 - B 8 2.11 0.37 0.058 19. LP*( 1) B 5 /111. BD*( 1) H 3 - B 6 2.33 0.37 0.060 19. LP*( 1) B 5 /112. BD*( 1) H 4 - B 7 2.11 0.37 0.058 19. LP*( 1) B 5 /113. BD*( 1) B 5 - B 9 2.25 0.26 0.049 19. LP*( 1) B 5 /115. BD*( 1) B 6 - B 7 1.27 0.32 0.041 19. LP*( 1) B 5 /116. BD*( 1) B 6 - B 8 1.27 0.32 0.041 19. LP*( 1) B 5 /117. BD*( 1) B 6 - B 10 5.49 0.26 0.076 19. LP*( 1) B 5 /118. BD*( 1) B 7 - B 9 0.50 0.32 0.026 19. LP*( 1) B 5 /119. BD*( 1) B 8 - B 9 0.50 0.32 0.026 19. LP*( 1) B 5 /120. BD*( 1) B 10 - H 11 0.45 0.37 0.027 20. LP*( 2) B 5 / 45. RY*( 5) B 5 2.52 0.48 0.117 20. LP*( 2) B 5 / 49. RY*( 9) B 5 0.31 1.81 0.080 20. LP*( 2) B 5 / 65. RY*( 5) B 7 0.55 0.48 0.055 20. LP*( 2) B 5 / 75. RY*( 5) B 8 0.55 0.48 0.055 20. LP*( 2) B 5 /115. BD*( 1) B 6 - B 7 0.31 0.32 0.031 20. LP*( 2) B 5 /116. BD*( 1) B 6 - B 8 0.31 0.32 0.031 20. LP*( 2) B 5 /118. BD*( 1) B 7 - B 9 0.31 0.32 0.031 20. LP*( 2) B 5 /119. BD*( 1) B 8 - B 9 0.31 0.32 0.031 21. LP*( 1) B 7 / 45. RY*( 5) B 5 0.55 0.48 0.055 21. LP*( 1) B 7 / 65. RY*( 5) B 7 2.52 0.48 0.117 21. LP*( 1) B 7 / 70. RY*( 10) B 7 0.39 1.80 0.089 21. LP*( 1) B 7 / 95. RY*( 5) B 10 0.55 0.48 0.055 22. LP*( 1) B 8 / 45. RY*( 5) B 5 0.55 0.48 0.055 22. LP*( 1) B 8 / 75. RY*( 5) B 8 2.52 0.48 0.117 22. LP*( 1) B 8 / 80. RY*( 10) B 8 0.39 1.80 0.089 22. LP*( 1) B 8 / 95. RY*( 5) B 10 0.55 0.48 0.055 23. LP*( 1) B 10 / 65. RY*( 5) B 7 1.13 0.48 0.049 23. LP*( 1) B 10 / 75. RY*( 5) B 8 1.13 0.48 0.049 23. LP*( 1) B 10 / 83. RY*( 3) B 9 2.00 0.46 0.064 23. LP*( 1) B 10 / 85. RY*( 5) B 9 0.28 1.75 0.046 23. LP*( 1) B 10 / 87. RY*( 7) B 9 0.48 1.70 0.060 23. LP*( 1) B 10 / 91. RY*( 1) B 10 0.68 1.14 0.058 23. LP*( 1) B 10 / 92. RY*( 2) B 10 2.27 0.46 0.068 23. LP*( 1) B 10 / 98. RY*( 8) B 10 0.28 1.82 0.047 23. LP*( 1) B 10 /100. RY*( 10) B 10 0.47 3.56 0.086 23. LP*( 1) B 10 /109. BD*( 1) H 1 - B 9 2.33 0.37 0.060 23. LP*( 1) B 10 /110. BD*( 1) H 2 - B 8 2.11 0.37 0.058 23. LP*( 1) B 10 /111. BD*( 1) H 3 - B 6 2.47 0.37 0.062 23. LP*( 1) B 10 /112. BD*( 1) H 4 - B 7 2.11 0.37 0.058 23. LP*( 1) B 10 /113. BD*( 1) B 5 - B 9 5.49 0.26 0.076 23. LP*( 1) B 10 /114. BD*( 1) B 5 - H 12 0.45 0.37 0.027 23. LP*( 1) B 10 /115. BD*( 1) B 6 - B 7 0.50 0.32 0.026 23. LP*( 1) B 10 /116. BD*( 1) B 6 - B 8 0.50 0.32 0.026 23. LP*( 1) B 10 /117. BD*( 1) B 6 - B 10 2.25 0.26 0.049 23. LP*( 1) B 10 /118. BD*( 1) B 7 - B 9 1.27 0.32 0.041 23. LP*( 1) B 10 /119. BD*( 1) B 8 - B 9 1.27 0.32 0.041 24. LP*( 2) B 10 / 65. RY*( 5) B 7 0.55 0.48 0.055 24. LP*( 2) B 10 / 75. RY*( 5) B 8 0.55 0.48 0.055 24. LP*( 2) B 10 / 95. RY*( 5) B 10 2.52 0.48 0.117 24. LP*( 2) B 10 / 99. RY*( 9) B 10 0.31 1.81 0.080 24. LP*( 2) B 10 /115. BD*( 1) B 6 - B 7 0.31 0.32 0.031 24. LP*( 2) B 10 /116. BD*( 1) B 6 - B 8 0.31 0.32 0.031 24. LP*( 2) B 10 /118. BD*( 1) B 7 - B 9 0.31 0.32 0.031 24. LP*( 2) B 10 /119. BD*( 1) B 8 - B 9 0.31 0.32 0.031 113. BD*( 1) B 5 - B 9 / 42. RY*( 2) B 5 1.31 0.20 0.112 113. BD*( 1) B 5 - B 9 / 83. RY*( 3) B 9 1.42 0.20 0.115 113. BD*( 1) B 5 - B 9 /109. BD*( 1) H 1 - B 9 0.55 0.10 0.046 113. BD*( 1) B 5 - B 9 /111. BD*( 1) H 3 - B 6 0.41 0.10 0.039 113. BD*( 1) B 5 - B 9 /114. BD*( 1) B 5 - H 12 0.51 0.11 0.043 113. BD*( 1) B 5 - B 9 /118. BD*( 1) B 7 - B 9 0.73 0.06 0.037 113. BD*( 1) B 5 - B 9 /119. BD*( 1) B 8 - B 9 0.73 0.06 0.037 117. BD*( 1) B 6 - B 10 / 53. RY*( 3) B 6 1.42 0.20 0.115 117. BD*( 1) B 6 - B 10 / 92. RY*( 2) B 10 1.31 0.20 0.112 117. BD*( 1) B 6 - B 10 /109. BD*( 1) H 1 - B 9 0.41 0.10 0.039 117. BD*( 1) B 6 - B 10 /111. BD*( 1) H 3 - B 6 0.55 0.10 0.046 117. BD*( 1) B 6 - B 10 /115. BD*( 1) B 6 - B 7 0.73 0.06 0.037 117. BD*( 1) B 6 - B 10 /116. BD*( 1) B 6 - B 8 0.73 0.06 0.037 117. BD*( 1) B 6 - B 10 /120. BD*( 1) B 10 - H 11 0.51 0.11 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B6) 1. BD ( 1) H 1 - B 9 0.98991 -0.02905 23(r),113(g),118(g),119(g) 111(r) 2. BD ( 1) H 2 - B 8 0.99137 -0.02869 20(r),24(r),116(g),119(g) 19(r),23(r),112(r),51(v) 81(v) 3. BD ( 1) H 3 - B 6 0.98991 -0.02905 19(r),117(g),115(g),116(g) 109(r) 4. BD ( 1) H 4 - B 7 0.99137 -0.02869 20(r),24(r),115(g),118(g) 19(r),23(r),110(r),51(v) 81(v) 5. BD ( 1) B 5 - B 9 0.76276 0.15104 22(v),21(v),23(r),119(g) 118(g),19(g),110(v),112(v) 115(v),116(v),92(r),111(r) 83(g),53(r) 6. BD ( 1) B 5 - H 12 0.99409 -0.02612 21(r),22(r),19(g),113(g) 120(r),51(r) 7. BD ( 1) B 6 - B 7 0.75477 0.10639 19(r),23(v),24(v),20(r) 117(g),114(r),120(v),109(v) 113(v),110(v),42(r),45(r) 95(v),55(g) 8. BD ( 1) B 6 - B 8 0.75477 0.10639 19(r),23(v),24(v),20(r) 117(g),114(r),120(v),109(v) 113(v),112(v),42(r),45(r) 95(v),55(g) 9. BD ( 1) B 6 - B 10 0.76277 0.15104 21(v),22(v),19(r),115(g) 116(g),23(g),110(v),112(v) 118(v),119(v),42(r),109(r) 53(g),83(r) 10. BD ( 1) B 7 - B 9 0.75477 0.10639 23(r),19(v),20(v),24(r) 113(g),120(r),114(v),111(v) 117(v),110(v),92(r),45(v) 95(r),85(g) 11. BD ( 1) B 8 - B 9 0.75477 0.10640 23(r),19(v),20(v),24(r) 113(g),120(r),114(v),111(v) 117(v),112(v),92(r),45(v) 95(r),85(g) 12. BD ( 1) B 10 - H 11 0.99410 -0.02612 22(r),21(r),23(g),117(g) 114(r),81(r) 13. CR ( 1) B 5 0.99918 -6.20860 19(g),21(r),22(r),117(r) 113(g),53(r),83(v),111(r) 114(g),110(r),112(r) 14. CR ( 1) B 6 0.99917 -6.21228 19(r),117(g),115(g),116(g) 114(r),111(g),62(v),72(v) 92(v),42(r),120(v),23(v) 110(v),112(v) 15. CR ( 1) B 7 0.99916 -6.20954 20(r),24(r),19(r),23(r) 112(g),114(r),120(r),52(v) 82(v),109(v),111(v),115(g) 118(g) 16. CR ( 1) B 8 0.99916 -6.20954 20(r),24(r),19(r),23(r) 110(g),114(r),120(r),52(v) 82(v),109(v),111(v),116(g) 119(g) 17. CR ( 1) B 9 0.99917 -6.21228 23(r),113(g),118(g),119(g) 120(r),109(g),62(v),72(v) 42(v),92(r),114(v),19(v) 110(v),112(v) 18. CR ( 1) B 10 0.99918 -6.20860 23(g),21(r),22(r),113(r) 117(g),83(r),53(v),109(r) 120(g),110(r),112(r) 19. LP*( 1) B 5 0.36022 0.43347 23(r),21(r),22(r),117(r) 109(v),42(g),111(r),113(g) 112(r),110(r),53(r),115(r) 116(r),65(r),75(r),41(g) 57(r),118(v),119(v),50(g) 120(r),48(g),55(r) 20. LP*( 2) B 5 0.14093 0.43567 22(r),21(r),24(r),45(g) 75(r),65(r),49(g),115(r) 116(r),118(v),119(v) 21. LP*( 1) B 7 0.14093 0.43567 24(r),20(r),22(r),19(r) 23(r),65(g),45(r),95(r) 70(g) 22. LP*( 1) B 8 0.14094 0.43567 24(r),20(r),21(r),19(r) 23(r),75(g),45(r),95(r) 80(g) 23. LP*( 1) B 10 0.36023 0.43347 19(r),21(r),22(r),113(r) 111(v),92(g),109(r),117(g) 110(r),112(r),83(r),118(r) 119(r),65(r),75(r),91(g) 87(r),115(v),116(v),100(g) 114(r),98(g),85(r) 24. LP*( 2) B 10 0.14093 0.43566 21(r),22(r),20(r),95(g) 65(r),75(r),99(g),115(v) 116(v),118(r),119(r) 25. RY*( 1) H 1 0.00027 1.09417 26. RY*( 2) H 1 0.00002 2.67475 27. RY*( 3) H 1 0.00002 2.67475 28. RY*( 4) H 1 0.00001 3.35843 29. RY*( 1) H 2 0.00030 1.08759 30. RY*( 2) H 2 0.00002 2.67495 31. RY*( 3) H 2 0.00000 3.34219 32. RY*( 4) H 2 0.00000 2.67948 33. RY*( 1) H 3 0.00027 1.09417 34. RY*( 2) H 3 0.00002 2.67475 35. RY*( 3) H 3 0.00002 2.67475 36. RY*( 4) H 3 0.00001 3.35843 37. RY*( 1) H 4 0.00030 1.08759 38. RY*( 2) H 4 0.00002 2.67496 39. RY*( 3) H 4 0.00000 3.34219 40. RY*( 4) H 4 0.00000 2.67948 41. RY*( 1) B 5 0.00087 1.57166 42. RY*( 2) B 5 0.00054 0.89580 43. RY*( 3) B 5 0.00041 1.83356 44. RY*( 4) B 5 0.00029 2.49198 45. RY*( 5) B 5 0.00027 0.91427 46. RY*( 6) B 5 0.00007 2.18734 47. RY*( 7) B 5 0.00003 1.38542 48. RY*( 8) B 5 0.00001 2.25688 49. RY*( 9) B 5 0.00001 2.24335 50. RY*( 10) B 5 0.00000 3.99016 51. RY*( 1) B 6 0.00094 1.53277 52. RY*( 2) B 6 0.00061 0.89331 53. RY*( 3) B 6 0.00061 0.89332 54. RY*( 4) B 6 0.00032 2.43573 55. RY*( 5) B 6 0.00008 2.18377 56. RY*( 6) B 6 0.00002 1.74844 57. RY*( 7) B 6 0.00002 2.13069 58. RY*( 8) B 6 0.00002 2.11846 59. RY*( 9) B 6 0.00000 3.98013 60. RY*( 10) B 6 0.00000 1.82619 61. RY*( 1) B 7 0.00087 1.57152 62. RY*( 2) B 7 0.00054 0.89537 63. RY*( 3) B 7 0.00041 1.83356 64. RY*( 4) B 7 0.00029 2.49219 65. RY*( 5) B 7 0.00027 0.91428 66. RY*( 6) B 7 0.00007 2.18709 67. RY*( 7) B 7 0.00002 2.18009 68. RY*( 8) B 7 0.00003 1.46692 69. RY*( 9) B 7 0.00000 3.99022 70. RY*( 10) B 7 0.00000 2.23845 71. RY*( 1) B 8 0.00087 1.57152 72. RY*( 2) B 8 0.00054 0.89537 73. RY*( 3) B 8 0.00041 1.83356 74. RY*( 4) B 8 0.00029 2.49218 75. RY*( 5) B 8 0.00027 0.91428 76. RY*( 6) B 8 0.00007 2.18709 77. RY*( 7) B 8 0.00002 2.18008 78. RY*( 8) B 8 0.00003 1.46692 79. RY*( 9) B 8 0.00000 3.99022 80. RY*( 10) B 8 0.00000 2.23845 81. RY*( 1) B 9 0.00094 1.53277 82. RY*( 2) B 9 0.00061 0.89331 83. RY*( 3) B 9 0.00061 0.89332 84. RY*( 4) B 9 0.00032 2.43573 85. RY*( 5) B 9 0.00008 2.18377 86. RY*( 6) B 9 0.00002 1.74844 87. RY*( 7) B 9 0.00002 2.13069 88. RY*( 8) B 9 0.00002 2.11846 89. RY*( 9) B 9 0.00000 3.98013 90. RY*( 10) B 9 0.00000 1.82619 91. RY*( 1) B 10 0.00087 1.57166 92. RY*( 2) B 10 0.00054 0.89579 93. RY*( 3) B 10 0.00041 1.83356 94. RY*( 4) B 10 0.00029 2.49199 95. RY*( 5) B 10 0.00027 0.91428 96. RY*( 6) B 10 0.00007 2.18732 97. RY*( 7) B 10 0.00003 1.38543 98. RY*( 8) B 10 0.00001 2.25688 99. RY*( 9) B 10 0.00001 2.24334 100. RY*( 10) B 10 0.00000 3.99016 101. RY*( 1) H 11 0.00030 1.08758 102. RY*( 2) H 11 0.00002 2.67496 103. RY*( 3) H 11 0.00000 2.67939 104. RY*( 4) H 11 0.00000 3.34228 105. RY*( 1) H 12 0.00030 1.08758 106. RY*( 2) H 12 0.00002 2.67495 107. RY*( 3) H 12 0.00000 2.67940 108. RY*( 4) H 12 0.00000 3.34228 109. BD*( 1) H 1 - B 9 0.01124 0.79872 110. BD*( 1) H 2 - B 8 0.01070 0.80372 111. BD*( 1) H 3 - B 6 0.01124 0.79872 112. BD*( 1) H 4 - B 7 0.01070 0.80372 113. BD*( 1) B 5 - B 9 0.03322 0.69421 114. BD*( 1) B 5 - H 12 0.01561 0.80803 115. BD*( 1) B 6 - B 7 0.01666 0.75231 116. BD*( 1) B 6 - B 8 0.01666 0.75231 117. BD*( 1) B 6 - B 10 0.03322 0.69421 118. BD*( 1) B 7 - B 9 0.01666 0.75231 119. BD*( 1) B 8 - B 9 0.01666 0.75231 120. BD*( 1) B 10 - H 11 0.01561 0.80803 ------------------------------- Total Lewis 16.49039 ( 91.6133%) Valence non-Lewis 1.49240 ( 8.2911%) Rydberg non-Lewis 0.01721 ( 0.0956%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000880771 0.000861477 0.000239993 2 1 -0.002089807 0.002067200 0.000262356 3 1 -0.000880859 -0.000861047 -0.000241125 4 1 0.002088998 -0.002068074 -0.000261781 5 5 -0.003747978 -0.010119361 0.050037163 6 5 0.002481129 0.002425057 0.000676123 7 5 -0.036249646 0.035863083 0.004531594 8 5 0.036251454 -0.035860910 -0.004535715 9 5 -0.002481110 -0.002426387 -0.000671931 10 5 0.003746268 0.010118268 -0.050036841 11 1 -0.000215837 -0.000582509 0.002884641 12 1 0.000216619 0.000583203 -0.002884476 ------------------------------------------------------------------- Cartesian Forces: Max 0.050037163 RMS 0.017114579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019742217 RMS 0.005160789 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02465 0.02465 0.02465 0.02987 0.02987 Eigenvalues --- 0.02987 0.03384 0.03384 0.03384 0.05275 Eigenvalues --- 0.05275 0.05275 0.07089 0.07089 0.07089 Eigenvalues --- 0.16356 0.16356 0.16356 0.16422 0.17532 Eigenvalues --- 0.17532 0.17532 0.19914 0.19914 0.23304 Eigenvalues --- 0.23304 0.23304 0.23304 0.23304 0.23304 RFO step: Lambda=-1.42006886D-02 EMin= 2.46495780D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01895376 RMS(Int)= 0.00021569 Iteration 2 RMS(Cart)= 0.00017674 RMS(Int)= 0.00003813 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30426 -0.00126 0.00000 -0.00508 -0.00508 2.29919 R2 2.30426 -0.00295 0.00000 -0.01194 -0.01194 2.29233 R3 2.30426 -0.00126 0.00000 -0.00508 -0.00508 2.29919 R4 2.30426 -0.00295 0.00000 -0.01194 -0.01194 2.29233 R5 3.27887 0.00759 0.00000 0.04625 0.04619 3.32506 R6 3.27886 0.01974 0.00000 0.10322 0.10334 3.38220 R7 3.27885 0.01974 0.00000 0.10320 0.10333 3.38218 R8 3.27886 0.00758 0.00000 0.04623 0.04616 3.32503 R9 2.30426 -0.00295 0.00000 -0.01193 -0.01193 2.29232 R10 3.27884 0.00759 0.00000 0.04625 0.04619 3.32503 R11 3.27884 0.00759 0.00000 0.04624 0.04618 3.32502 R12 3.27885 0.00759 0.00000 0.04623 0.04617 3.32502 R13 3.27885 0.00759 0.00000 0.04624 0.04618 3.32503 R14 3.27887 0.01974 0.00000 0.10319 0.10332 3.38219 R15 3.27885 0.00759 0.00000 0.04625 0.04619 3.32504 R16 3.27887 0.01974 0.00000 0.10321 0.10334 3.38221 R17 3.27885 0.00759 0.00000 0.04626 0.04620 3.32505 R18 2.30426 -0.00295 0.00000 -0.01193 -0.01193 2.29232 A1 1.57078 -0.00741 0.00000 -0.03474 -0.03467 1.53611 A2 2.35621 0.00371 0.00000 0.01737 0.01733 2.37354 A3 1.57079 0.00000 0.00000 0.00000 0.00000 1.57079 A4 2.35618 0.00000 0.00000 0.00001 0.00001 2.35619 A5 2.35621 0.00000 0.00000 -0.00001 -0.00001 2.35620 A6 2.35620 0.00371 0.00000 0.01737 0.01734 2.37354 A7 2.35615 -0.00371 0.00000 -0.01736 -0.01733 2.33882 A8 2.35618 -0.00371 0.00000 -0.01736 -0.01733 2.33885 A9 2.35621 -0.00371 0.00000 -0.01738 -0.01735 2.33886 A10 2.35623 -0.00371 0.00000 -0.01738 -0.01735 2.33889 A11 1.57081 0.00741 0.00000 0.03474 0.03467 1.60548 A12 1.57080 0.00741 0.00000 0.03475 0.03468 1.60548 A13 2.35621 0.00000 0.00000 0.00000 0.00000 2.35621 A14 2.35621 0.00371 0.00000 0.01737 0.01734 2.37355 A15 2.35618 0.00371 0.00000 0.01737 0.01734 2.37352 A16 2.35617 0.00000 0.00000 0.00001 0.00001 2.35618 A17 1.57081 0.00000 0.00000 0.00000 0.00000 1.57080 A18 1.57079 -0.00741 0.00000 -0.03475 -0.03468 1.53612 A19 2.35619 0.00000 0.00000 0.00000 0.00000 2.35620 A20 2.35619 0.00371 0.00000 0.01738 0.01734 2.37353 A21 2.35620 0.00371 0.00000 0.01737 0.01734 2.37354 A22 2.35618 0.00000 0.00000 0.00000 0.00000 2.35618 A23 1.57081 0.00000 0.00000 0.00000 0.00000 1.57080 A24 1.57079 -0.00741 0.00000 -0.03475 -0.03468 1.53611 A25 2.35620 -0.00371 0.00000 -0.01737 -0.01734 2.33886 A26 2.35621 -0.00371 0.00000 -0.01738 -0.01735 2.33886 A27 2.35617 -0.00371 0.00000 -0.01736 -0.01733 2.33884 A28 2.35617 -0.00371 0.00000 -0.01737 -0.01733 2.33884 A29 1.57081 0.00741 0.00000 0.03474 0.03467 1.60549 A30 1.57080 0.00741 0.00000 0.03475 0.03468 1.60548 A31 1.57079 -0.00741 0.00000 -0.03474 -0.03468 1.53611 A32 2.35618 0.00371 0.00000 0.01737 0.01734 2.37352 A33 1.57078 0.00000 0.00000 0.00001 0.00001 1.57079 A34 2.35621 0.00000 0.00000 -0.00001 -0.00001 2.35620 A35 2.35619 0.00000 0.00000 0.00001 0.00001 2.35620 A36 2.35621 0.00371 0.00000 0.01737 0.01734 2.37355 D1 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D5 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D8 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D9 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D12 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D13 3.14156 0.00000 0.00000 0.00001 0.00001 3.14158 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D16 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D17 0.00009 0.00000 0.00000 -0.00002 -0.00002 0.00008 D18 -3.14154 0.00000 0.00000 -0.00001 -0.00001 -3.14154 D19 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D20 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D21 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D22 3.14154 0.00000 0.00000 0.00001 0.00001 3.14154 D23 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D24 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D25 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D26 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D30 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D31 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D32 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D33 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D34 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14158 D37 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D38 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D39 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D40 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D41 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D42 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D45 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D46 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 3.14158 0.00000 0.00000 0.00001 0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.019742 0.000450 NO RMS Force 0.005161 0.000300 NO Maximum Displacement 0.071419 0.001800 NO RMS Displacement 0.018997 0.001200 NO Predicted change in Energy=-7.633178D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.135909 -0.570117 0.764884 2 1 0 2.332203 -0.634016 1.011396 3 1 0 2.290213 2.774831 1.697459 4 1 0 -1.177904 2.838733 1.450917 5 5 0 0.484609 0.852233 2.468315 6 5 0 1.435702 1.940564 1.464836 7 5 0 -0.318965 1.988944 1.343378 8 5 0 1.473270 0.215777 1.118959 9 5 0 -0.281399 0.264158 0.997486 10 5 0 0.669691 1.352482 -0.005985 11 1 0 0.758406 1.592230 -1.191788 12 1 0 0.395902 0.612495 3.654120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.477448 0.000000 3 H 4.878184 3.477453 0.000000 4 H 3.477451 4.957218 3.477456 0.000000 5 B 2.747878 2.783011 2.747873 2.783025 0.000000 6 B 3.661506 2.763653 1.216678 2.763663 1.759548 7 B 2.747880 3.744171 2.747872 1.213047 1.789783 8 B 2.747874 1.213047 2.747875 3.744171 1.789773 9 B 1.216678 2.763661 3.661506 2.763650 1.759528 10 B 2.747875 2.783017 2.747888 2.783004 2.531139 11 H 3.477461 3.505286 3.477460 3.505275 3.744184 12 H 3.477456 3.505287 3.477446 3.505297 1.213045 6 7 8 9 10 6 B 0.000000 7 B 1.759530 0.000000 8 B 1.759526 2.531124 0.000000 9 B 2.444829 1.759528 1.759533 0.000000 10 B 1.759524 1.789778 1.789787 1.759539 0.000000 11 H 2.763643 2.783016 2.783021 2.763673 1.213045 12 H 2.763678 2.783015 2.783011 2.763654 3.744184 11 12 11 H 0.000000 12 H 4.957229 0.000000 Stoichiometry B6H6(2-,3) Framework group C1[X(B6H6)] 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 1 0 -0.000183 0.000140 -2.439092 2 1 0 -0.936809 -2.294753 -0.000066 3 1 0 0.000168 -0.000138 2.439092 4 1 0 0.936824 2.294747 0.000059 5 5 0 -1.171695 0.478328 0.000114 6 5 0 0.000105 -0.000082 1.222414 7 5 0 0.478329 1.171686 0.000037 8 5 0 -0.478335 -1.171683 -0.000033 9 5 0 -0.000098 0.000080 -1.222414 10 5 0 1.171694 -0.478329 -0.000119 11 1 0 2.294757 -0.936812 -0.000218 12 1 0 -2.294758 0.936813 0.000225 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4610243 5.4609867 5.3030964 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 20 alpha electrons 18 beta electrons nuclear repulsion energy 148.0381618126 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. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.31D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "H:\3rdyearminiproject\checkpoint_839602.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.937024 -0.232649 -0.017673 0.259900 Ang= -40.88 deg. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0159 S= 1.0053 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 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. Keep R1 and R2 ints in memory in canonical form, NReq=53724602. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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(UB3LYP) = -152.433603344 A.U. after 19 cycles NFock= 19 Conv=0.22D-09 -V/T= 2.0077 = 0.0000 = 0.0000 = 1.0000 = 2.0160 S= 1.0053 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0160, after 2.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000595879 -0.000581208 -0.000161669 2 1 -0.000974828 0.000963484 0.000122870 3 1 0.000595811 0.000581558 0.000160682 4 1 0.000974007 -0.000964373 -0.000122370 5 5 -0.001570517 -0.004206452 0.020777018 6 5 -0.000938978 -0.000920196 -0.000268700 7 5 -0.015054468 0.014891522 0.001879316 8 5 0.015055803 -0.014889904 -0.001881233 9 5 0.000939022 0.000919294 0.000271564 10 5 0.001569221 0.004205564 -0.020777690 11 1 -0.000099655 -0.000271872 0.001345042 12 1 0.000100460 0.000272582 -0.001344830 ------------------------------------------------------------------- Cartesian Forces: Max 0.020777690 RMS 0.007110577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008248828 RMS 0.002157283 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.93D-03 DEPred=-7.63D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-01 DXNew= 5.0454D-01 8.2061D-01 Trust test= 1.30D+00 RLast= 2.74D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02460 0.02460 0.02469 0.02928 0.03033 Eigenvalues --- 0.03033 0.03296 0.03429 0.03429 0.05269 Eigenvalues --- 0.05287 0.05287 0.07176 0.07176 0.07247 Eigenvalues --- 0.11019 0.16357 0.16358 0.16359 0.17468 Eigenvalues --- 0.17469 0.17566 0.18773 0.19787 0.23258 Eigenvalues --- 0.23304 0.23304 0.23304 0.23304 0.23408 RFO step: Lambda=-6.84007790D-05 EMin= 2.46015219D-02 Quartic linear search produced a step of 0.82432. Iteration 1 RMS(Cart)= 0.01566453 RMS(Int)= 0.00016014 Iteration 2 RMS(Cart)= 0.00012708 RMS(Int)= 0.00004836 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29919 0.00085 -0.00418 0.01077 0.00658 2.30577 R2 2.29233 -0.00138 -0.00984 -0.00106 -0.01090 2.28143 R3 2.29919 0.00085 -0.00418 0.01077 0.00658 2.30577 R4 2.29233 -0.00138 -0.00984 -0.00106 -0.01090 2.28143 R5 3.32506 0.00288 0.03808 -0.00196 0.03603 3.36110 R6 3.38220 0.00825 0.08519 0.00067 0.08601 3.46821 R7 3.38218 0.00825 0.08517 0.00071 0.08604 3.46822 R8 3.32503 0.00286 0.03805 -0.00217 0.03580 3.36083 R9 2.29232 -0.00138 -0.00984 -0.00106 -0.01089 2.28143 R10 3.32503 0.00287 0.03808 -0.00204 0.03595 3.36098 R11 3.32502 0.00287 0.03807 -0.00209 0.03589 3.36092 R12 3.32502 0.00286 0.03806 -0.00217 0.03581 3.36083 R13 3.32503 0.00287 0.03807 -0.00209 0.03589 3.36092 R14 3.38219 0.00825 0.08517 0.00071 0.08603 3.46822 R15 3.32504 0.00287 0.03808 -0.00204 0.03595 3.36099 R16 3.38221 0.00825 0.08518 0.00067 0.08601 3.46821 R17 3.32505 0.00288 0.03808 -0.00196 0.03604 3.36109 R18 2.29232 -0.00138 -0.00984 -0.00106 -0.01089 2.28143 A1 1.53611 -0.00326 -0.02858 -0.00171 -0.03020 1.50590 A2 2.37354 0.00163 0.01429 0.00085 0.01510 2.38864 A3 1.57079 0.00000 0.00000 0.00000 0.00000 1.57079 A4 2.35619 0.00000 0.00001 0.00002 0.00003 2.35622 A5 2.35620 0.00000 -0.00001 -0.00002 -0.00003 2.35617 A6 2.37354 0.00163 0.01429 0.00085 0.01511 2.38864 A7 2.33882 -0.00163 -0.01428 -0.00084 -0.01508 2.32374 A8 2.33885 -0.00163 -0.01429 -0.00086 -0.01510 2.32375 A9 2.33886 -0.00163 -0.01430 -0.00085 -0.01511 2.32375 A10 2.33889 -0.00163 -0.01430 -0.00087 -0.01512 2.32376 A11 1.60548 0.00326 0.02858 0.00171 0.03021 1.63569 A12 1.60548 0.00326 0.02859 0.00171 0.03021 1.63569 A13 2.35621 0.00000 0.00000 -0.00003 -0.00003 2.35618 A14 2.37355 0.00163 0.01429 0.00086 0.01511 2.38866 A15 2.37352 0.00163 0.01429 0.00085 0.01510 2.38862 A16 2.35618 0.00000 0.00001 0.00003 0.00003 2.35621 A17 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A18 1.53612 -0.00326 -0.02859 -0.00171 -0.03021 1.50591 A19 2.35620 0.00000 0.00000 0.00002 0.00002 2.35622 A20 2.37353 0.00163 0.01430 0.00086 0.01511 2.38865 A21 2.37354 0.00163 0.01429 0.00085 0.01510 2.38863 A22 2.35618 0.00000 0.00000 -0.00002 -0.00002 2.35616 A23 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A24 1.53611 -0.00326 -0.02859 -0.00171 -0.03021 1.50591 A25 2.33886 -0.00163 -0.01429 -0.00086 -0.01511 2.32375 A26 2.33886 -0.00163 -0.01430 -0.00085 -0.01511 2.32375 A27 2.33884 -0.00163 -0.01428 -0.00086 -0.01510 2.32375 A28 2.33884 -0.00163 -0.01429 -0.00085 -0.01510 2.32374 A29 1.60549 0.00326 0.02858 0.00171 0.03021 1.63569 A30 1.60548 0.00326 0.02859 0.00171 0.03021 1.63568 A31 1.53611 -0.00326 -0.02858 -0.00171 -0.03021 1.50590 A32 2.37352 0.00163 0.01429 0.00084 0.01509 2.38862 A33 1.57079 0.00000 0.00001 0.00000 0.00000 1.57079 A34 2.35620 0.00000 -0.00001 -0.00002 -0.00003 2.35617 A35 2.35620 0.00000 0.00000 0.00002 0.00002 2.35622 A36 2.37355 0.00163 0.01429 0.00086 0.01511 2.38867 D1 3.14158 0.00000 0.00001 -0.00002 -0.00001 3.14158 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00005 D4 -3.14158 0.00000 -0.00001 -0.00004 -0.00004 3.14156 D5 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -0.00002 0.00000 -0.00001 -0.00004 -0.00005 -0.00007 D8 -3.14159 0.00000 -0.00001 -0.00004 -0.00005 3.14154 D9 3.14159 0.00000 0.00001 0.00001 0.00002 -3.14157 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00002 0.00006 0.00007 0.00008 D12 3.14159 0.00000 0.00001 0.00004 0.00005 -3.14154 D13 3.14158 0.00000 0.00001 -0.00001 0.00000 3.14157 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -0.00003 0.00000 0.00002 0.00002 0.00004 0.00001 D16 3.14158 0.00000 0.00001 0.00004 0.00004 -3.14156 D17 0.00008 0.00000 -0.00002 -0.00001 -0.00002 0.00005 D18 -3.14154 0.00000 0.00000 0.00003 0.00002 -3.14152 D19 -3.14158 0.00000 -0.00001 -0.00003 -0.00004 3.14157 D20 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D21 -0.00007 0.00000 0.00000 -0.00005 -0.00004 -0.00012 D22 3.14154 0.00000 0.00000 -0.00003 -0.00002 3.14152 D23 3.14158 0.00000 -0.00001 -0.00002 -0.00003 3.14155 D24 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D25 -3.14158 0.00000 -0.00001 0.00002 0.00001 -3.14158 D26 0.00002 0.00000 -0.00002 -0.00002 -0.00004 -0.00002 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -3.14158 0.00000 -0.00001 -0.00004 -0.00004 3.14156 D29 0.00000 0.00000 0.00001 0.00007 0.00008 0.00008 D30 3.14158 0.00000 0.00001 0.00003 0.00004 -3.14157 D31 -3.14157 0.00000 0.00000 0.00004 0.00004 -3.14153 D32 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D33 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D34 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14158 D37 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 D38 -3.14158 0.00000 0.00001 0.00002 0.00003 -3.14155 D39 3.14157 0.00000 0.00000 -0.00004 -0.00004 3.14153 D40 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D41 -3.14159 0.00000 -0.00001 -0.00001 -0.00002 3.14157 D42 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14158 D45 -3.14158 0.00000 -0.00001 0.00001 0.00000 -3.14157 D46 0.00001 0.00000 0.00000 0.00005 0.00005 0.00005 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 3.14158 0.00000 0.00001 0.00004 0.00004 -3.14156 Item Value Threshold Converged? Maximum Force 0.008249 0.000450 NO RMS Force 0.002157 0.000300 NO Maximum Displacement 0.059446 0.001800 NO RMS Displacement 0.015689 0.001200 NO Predicted change in Energy=-2.056477D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.133978 -0.568215 0.765466 2 1 0 2.350918 -0.652521 1.009044 3 1 0 2.288281 2.772932 1.696871 4 1 0 -1.196630 2.857226 1.453269 5 5 0 0.482211 0.845854 2.499772 6 5 0 1.431319 1.936275 1.463603 7 5 0 -0.341765 2.011488 1.346220 8 5 0 1.496071 0.193233 1.116113 9 5 0 -0.277016 0.268444 0.998726 10 5 0 0.672089 1.358862 -0.037442 11 1 0 0.760379 1.597493 -1.217605 12 1 0 0.393940 0.607242 3.679941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.494415 0.000000 3 H 4.872641 3.494389 0.000000 4 H 3.494373 5.010065 3.494432 0.000000 5 B 2.760340 2.821252 2.760466 2.821222 0.000000 6 B 3.652480 2.784627 1.220161 2.784668 1.778615 7 B 2.760388 3.802784 2.760416 1.207281 1.835299 8 B 2.760419 1.207281 2.760384 3.802784 1.835303 9 B 1.220161 2.784658 3.652480 2.784617 1.778473 10 B 2.760465 2.821216 2.760346 2.821245 2.595513 11 H 3.494489 3.542647 3.494326 3.542651 3.802793 12 H 3.494338 3.542662 3.494468 3.542656 1.207280 6 7 8 9 10 6 B 0.000000 7 B 1.778556 0.000000 8 B 1.778521 2.595503 0.000000 9 B 2.432320 1.778523 1.778559 0.000000 10 B 1.778474 1.835304 1.835300 1.778610 0.000000 11 H 2.784566 2.821226 2.821247 2.784723 1.207280 12 H 2.784715 2.821245 2.821224 2.784579 3.802793 11 12 11 H 0.000000 12 H 5.010074 0.000000 Stoichiometry B6H6(2-,3) Framework group C1[X(B6H6)] 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 1 0 -0.001659 -0.000081 -2.436320 2 1 0 0.759982 -2.386968 -0.000420 3 1 0 0.001653 0.000078 2.436320 4 1 0 -0.759970 2.386972 0.000396 5 5 0 -1.236598 -0.393697 0.000782 6 5 0 0.000859 0.000042 1.216159 7 5 0 -0.393700 1.236592 0.000211 8 5 0 0.393697 -1.236593 -0.000207 9 5 0 -0.000857 -0.000041 -1.216159 10 5 0 1.236597 0.393697 -0.000786 11 1 0 2.386974 0.759974 -0.001530 12 1 0 -2.386975 -0.759974 0.001554 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3614222 5.3614005 5.0810658 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 20 alpha electrons 18 beta electrons nuclear repulsion energy 146.2096149803 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. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.55D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "H:\3rdyearminiproject\checkpoint_839602.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.940087 -0.000082 -0.000270 -0.340934 Ang= -39.87 deg. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0165 S= 1.0055 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 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. Keep R1 and R2 ints in memory in canonical form, NReq=53724602. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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(UB3LYP) = -152.435998273 A.U. after 21 cycles NFock= 21 Conv=0.27D-09 -V/T= 2.0088 = 0.0000 = 0.0000 = 1.0000 = 2.0166 S= 1.0055 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0166, after 2.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000286503 -0.000279641 -0.000078318 2 1 0.000162853 -0.000162392 -0.000019010 3 1 0.000286485 0.000279772 0.000077912 4 1 -0.000164286 0.000160933 0.000019061 5 5 -0.000020729 0.000011431 -0.000346921 6 5 -0.000974339 -0.000970083 -0.000350508 7 5 0.000227119 -0.000250446 -0.000027152 8 5 -0.000225450 0.000252218 0.000026845 9 5 0.000974366 0.000969758 0.000351579 10 5 0.000019052 -0.000012895 0.000346106 11 1 0.000019625 0.000046356 -0.000225192 12 1 -0.000018194 -0.000045011 0.000225598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000974366 RMS 0.000374313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000407942 RMS 0.000110151 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.39D-03 DEPred=-2.06D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 8.4853D-01 6.8038D-01 Trust test= 1.16D+00 RLast= 2.27D-01 DXMaxT set to 6.80D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02450 0.02450 0.02472 0.02873 0.03068 Eigenvalues --- 0.03068 0.03218 0.03469 0.03469 0.05263 Eigenvalues --- 0.05299 0.05299 0.07238 0.07239 0.07371 Eigenvalues --- 0.09518 0.16359 0.16359 0.16362 0.17417 Eigenvalues --- 0.17417 0.17599 0.18715 0.19679 0.23281 Eigenvalues --- 0.23304 0.23304 0.23304 0.23304 0.23430 RFO step: Lambda=-6.03039631D-06 EMin= 2.45031765D-02 Quartic linear search produced a step of -0.00130. Iteration 1 RMS(Cart)= 0.00032653 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30577 0.00041 -0.00001 0.00174 0.00173 2.30750 R2 2.28143 0.00023 0.00001 0.00097 0.00098 2.28241 R3 2.30577 0.00041 -0.00001 0.00174 0.00173 2.30750 R4 2.28143 0.00023 0.00001 0.00097 0.00098 2.28241 R5 3.36110 -0.00017 -0.00005 -0.00086 -0.00091 3.36019 R6 3.46821 0.00002 -0.00011 0.00011 0.00000 3.46821 R7 3.46822 0.00002 -0.00011 0.00011 -0.00001 3.46821 R8 3.36083 -0.00027 -0.00005 -0.00152 -0.00156 3.35926 R9 2.28143 0.00023 0.00001 0.00097 0.00098 2.28241 R10 3.36098 -0.00021 -0.00005 -0.00110 -0.00115 3.35984 R11 3.36092 -0.00023 -0.00005 -0.00127 -0.00132 3.35960 R12 3.36083 -0.00027 -0.00005 -0.00152 -0.00156 3.35927 R13 3.36092 -0.00023 -0.00005 -0.00127 -0.00132 3.35960 R14 3.46822 0.00002 -0.00011 0.00010 -0.00001 3.46822 R15 3.36099 -0.00021 -0.00005 -0.00110 -0.00115 3.35984 R16 3.46821 0.00002 -0.00011 0.00011 0.00000 3.46821 R17 3.36109 -0.00017 -0.00005 -0.00086 -0.00091 3.36018 R18 2.28143 0.00023 0.00001 0.00097 0.00098 2.28241 A1 1.50590 -0.00015 0.00004 -0.00082 -0.00078 1.50512 A2 2.38864 0.00009 -0.00002 0.00042 0.00040 2.38904 A3 1.57079 0.00000 0.00000 0.00000 0.00000 1.57079 A4 2.35622 0.00000 0.00000 -0.00002 -0.00002 2.35620 A5 2.35617 0.00000 0.00000 0.00002 0.00002 2.35620 A6 2.38864 0.00007 -0.00002 0.00040 0.00038 2.38902 A7 2.32374 -0.00006 0.00002 -0.00041 -0.00039 2.32335 A8 2.32375 -0.00007 0.00002 -0.00041 -0.00039 2.32336 A9 2.32375 -0.00008 0.00002 -0.00041 -0.00039 2.32336 A10 2.32376 -0.00009 0.00002 -0.00042 -0.00040 2.32336 A11 1.63569 0.00015 -0.00004 0.00082 0.00078 1.63647 A12 1.63569 0.00015 -0.00004 0.00082 0.00078 1.63647 A13 2.35618 0.00000 0.00000 0.00002 0.00002 2.35620 A14 2.38866 0.00008 -0.00002 0.00042 0.00040 2.38906 A15 2.38862 0.00007 -0.00002 0.00040 0.00038 2.38900 A16 2.35621 0.00000 0.00000 -0.00002 -0.00002 2.35619 A17 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A18 1.50591 -0.00015 0.00004 -0.00082 -0.00078 1.50512 A19 2.35622 0.00000 0.00000 -0.00002 -0.00002 2.35620 A20 2.38865 0.00007 -0.00002 0.00041 0.00039 2.38904 A21 2.38863 0.00008 -0.00002 0.00041 0.00039 2.38902 A22 2.35616 0.00000 0.00000 0.00002 0.00002 2.35619 A23 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A24 1.50591 -0.00015 0.00004 -0.00082 -0.00078 1.50512 A25 2.32375 -0.00009 0.00002 -0.00041 -0.00039 2.32336 A26 2.32375 -0.00008 0.00002 -0.00041 -0.00039 2.32336 A27 2.32375 -0.00007 0.00002 -0.00041 -0.00039 2.32336 A28 2.32374 -0.00006 0.00002 -0.00041 -0.00039 2.32336 A29 1.63569 0.00015 -0.00004 0.00082 0.00078 1.63647 A30 1.63568 0.00015 -0.00004 0.00082 0.00078 1.63647 A31 1.50590 -0.00015 0.00004 -0.00082 -0.00078 1.50512 A32 2.38862 0.00007 -0.00002 0.00039 0.00037 2.38898 A33 1.57079 0.00000 0.00000 0.00000 0.00000 1.57079 A34 2.35617 0.00000 0.00000 0.00002 0.00002 2.35620 A35 2.35622 0.00000 0.00000 -0.00002 -0.00002 2.35620 A36 2.38867 0.00009 -0.00002 0.00043 0.00041 2.38908 D1 3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14154 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D4 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D5 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -0.00007 0.00000 0.00000 -0.00010 -0.00010 -0.00016 D8 3.14154 0.00000 0.00000 -0.00012 -0.00012 3.14143 D9 -3.14157 0.00000 0.00000 0.00004 0.00004 -3.14153 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00008 0.00000 0.00000 0.00015 0.00015 0.00023 D12 -3.14154 0.00000 0.00000 0.00012 0.00012 -3.14143 D13 3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14154 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00005 D16 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D17 0.00005 0.00001 0.00000 0.00016 0.00016 0.00022 D18 -3.14152 0.00000 0.00000 0.00013 0.00013 -3.14138 D19 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00012 0.00000 0.00000 -0.00010 -0.00010 -0.00022 D22 3.14152 0.00000 0.00000 -0.00013 -0.00013 3.14138 D23 3.14155 0.00000 0.00000 0.00003 0.00003 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -3.14158 0.00000 0.00000 0.00004 0.00004 -3.14154 D26 -0.00002 0.00000 0.00000 0.00007 0.00007 0.00005 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D29 0.00008 0.00000 0.00000 0.00011 0.00011 0.00019 D30 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14159 D31 -3.14153 0.00000 0.00000 0.00014 0.00014 -3.14139 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D34 0.00000 0.00000 0.00000 -0.00012 -0.00012 -0.00012 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14158 0.00000 0.00000 -0.00010 -0.00010 3.14148 D37 -0.00002 -0.00001 0.00000 -0.00017 -0.00017 -0.00019 D38 -3.14155 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D39 3.14153 0.00000 0.00000 -0.00014 -0.00014 3.14139 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14157 0.00000 0.00000 -0.00004 -0.00004 3.14153 D42 -0.00001 0.00000 0.00000 0.00006 0.00006 0.00005 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -3.14158 0.00000 0.00000 0.00010 0.00010 -3.14148 D45 -3.14157 0.00000 0.00000 0.00003 0.00003 -3.14154 D46 0.00005 0.00000 0.00000 0.00000 0.00000 0.00006 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.001233 0.001800 YES RMS Displacement 0.000327 0.001200 YES Predicted change in Energy=-3.018405D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,9) 1.2202 -DE/DX = 0.0004 ! ! R2 R(2,8) 1.2073 -DE/DX = 0.0002 ! ! R3 R(3,6) 1.2202 -DE/DX = 0.0004 ! ! R4 R(4,7) 1.2073 -DE/DX = 0.0002 ! ! R5 R(5,6) 1.7786 -DE/DX = -0.0002 ! ! R6 R(5,7) 1.8353 -DE/DX = 0.0 ! ! R7 R(5,8) 1.8353 -DE/DX = 0.0 ! ! R8 R(5,9) 1.7785 -DE/DX = -0.0003 ! ! R9 R(5,12) 1.2073 -DE/DX = 0.0002 ! ! R10 R(6,7) 1.7786 -DE/DX = -0.0002 ! ! R11 R(6,8) 1.7785 -DE/DX = -0.0002 ! ! R12 R(6,10) 1.7785 -DE/DX = -0.0003 ! ! R13 R(7,9) 1.7785 -DE/DX = -0.0002 ! ! R14 R(7,10) 1.8353 -DE/DX = 0.0 ! ! R15 R(8,9) 1.7786 -DE/DX = -0.0002 ! ! R16 R(8,10) 1.8353 -DE/DX = 0.0 ! ! R17 R(9,10) 1.7786 -DE/DX = -0.0002 ! ! R18 R(10,11) 1.2073 -DE/DX = 0.0002 ! ! A1 A(6,5,9) 86.2818 -DE/DX = -0.0002 ! ! A2 A(6,5,12) 136.8591 -DE/DX = 0.0001 ! ! A3 A(7,5,8) 89.9998 -DE/DX = 0.0 ! ! A4 A(7,5,12) 135.0013 -DE/DX = 0.0 ! ! A5 A(8,5,12) 134.9988 -DE/DX = 0.0 ! ! A6 A(9,5,12) 136.8591 -DE/DX = 0.0001 ! ! A7 A(3,6,5) 133.1403 -DE/DX = -0.0001 ! ! A8 A(3,6,7) 133.1409 -DE/DX = -0.0001 ! ! A9 A(3,6,8) 133.1411 -DE/DX = -0.0001 ! ! A10 A(3,6,10) 133.1417 -DE/DX = -0.0001 ! ! A11 A(5,6,10) 93.718 -DE/DX = 0.0002 ! ! A12 A(7,6,8) 93.718 -DE/DX = 0.0002 ! ! A13 A(4,7,5) 134.999 -DE/DX = 0.0 ! ! A14 A(4,7,6) 136.86 -DE/DX = 0.0001 ! ! A15 A(4,7,9) 136.8579 -DE/DX = 0.0001 ! ! A16 A(4,7,10) 135.0008 -DE/DX = 0.0 ! ! A17 A(5,7,10) 90.0002 -DE/DX = 0.0 ! ! A18 A(6,7,9) 86.2821 -DE/DX = -0.0002 ! ! A19 A(2,8,5) 135.0016 -DE/DX = 0.0 ! ! A20 A(2,8,6) 136.8593 -DE/DX = 0.0001 ! ! A21 A(2,8,9) 136.8586 -DE/DX = 0.0001 ! ! A22 A(2,8,10) 134.9982 -DE/DX = 0.0 ! ! A23 A(5,8,10) 90.0002 -DE/DX = 0.0 ! ! A24 A(6,8,9) 86.2821 -DE/DX = -0.0002 ! ! A25 A(1,9,5) 133.1411 -DE/DX = -0.0001 ! ! A26 A(1,9,7) 133.1413 -DE/DX = -0.0001 ! ! A27 A(1,9,8) 133.1409 -DE/DX = -0.0001 ! ! A28 A(1,9,10) 133.1407 -DE/DX = -0.0001 ! ! A29 A(5,9,10) 93.7182 -DE/DX = 0.0002 ! ! A30 A(7,9,8) 93.7178 -DE/DX = 0.0002 ! ! A31 A(6,10,9) 86.282 -DE/DX = -0.0002 ! ! A32 A(6,10,11) 136.8576 -DE/DX = 0.0001 ! ! A33 A(7,10,8) 89.9998 -DE/DX = 0.0 ! ! A34 A(7,10,11) 134.9988 -DE/DX = 0.0 ! ! A35 A(8,10,11) 135.0014 -DE/DX = 0.0 ! ! A36 A(9,10,11) 136.8605 -DE/DX = 0.0001 ! ! D1 D(9,5,6,3) 179.999 -DE/DX = 0.0 ! ! D2 D(9,5,6,10) 0.0 -DE/DX = 0.0 ! ! D3 D(12,5,6,3) -0.0029 -DE/DX = 0.0 ! ! D4 D(12,5,6,10) 179.9981 -DE/DX = 0.0 ! ! D5 D(8,5,7,4) -180.0006 -DE/DX = 0.0 ! ! D6 D(8,5,7,10) 0.0003 -DE/DX = 0.0 ! ! D7 D(12,5,7,4) -0.0038 -DE/DX = 0.0 ! ! D8 D(12,5,7,10) 179.9971 -DE/DX = 0.0 ! ! D9 D(7,5,8,2) -179.9988 -DE/DX = 0.0 ! ! D10 D(7,5,8,10) -0.0003 -DE/DX = 0.0 ! ! D11 D(12,5,8,2) 0.0043 -DE/DX = 0.0 ! ! D12 D(12,5,8,10) -179.9971 -DE/DX = 0.0 ! ! D13 D(6,5,9,1) 179.9989 -DE/DX = 0.0 ! ! D14 D(6,5,9,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,5,9,1) 0.0008 -DE/DX = 0.0 ! ! D16 D(12,5,9,10) -179.9981 -DE/DX = 0.0 ! ! D17 D(3,6,7,4) 0.0031 -DE/DX = 0.0 ! ! D18 D(3,6,7,9) -179.9958 -DE/DX = 0.0 ! ! D19 D(8,6,7,4) -180.0013 -DE/DX = 0.0 ! ! D20 D(8,6,7,9) -0.0002 -DE/DX = 0.0 ! ! D21 D(3,6,8,2) -0.0067 -DE/DX = 0.0 ! ! D22 D(3,6,8,9) 179.9958 -DE/DX = 0.0 ! ! D23 D(7,6,8,2) 179.9976 -DE/DX = 0.0 ! ! D24 D(7,6,8,9) 0.0002 -DE/DX = 0.0 ! ! D25 D(3,6,10,9) -179.999 -DE/DX = 0.0 ! ! D26 D(3,6,10,11) -0.0011 -DE/DX = 0.0 ! ! D27 D(5,6,10,9) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,10,11) 179.998 -DE/DX = 0.0 ! ! D29 D(4,7,9,1) 0.0047 -DE/DX = 0.0 ! ! D30 D(4,7,9,8) 180.0013 -DE/DX = 0.0 ! ! D31 D(6,7,9,1) -179.9964 -DE/DX = 0.0 ! ! D32 D(6,7,9,8) 0.0002 -DE/DX = 0.0 ! ! D33 D(4,7,10,8) 180.0006 -DE/DX = 0.0 ! ! D34 D(4,7,10,11) -0.0001 -DE/DX = 0.0 ! ! D35 D(5,7,10,8) -0.0003 -DE/DX = 0.0 ! ! D36 D(5,7,10,11) 179.999 -DE/DX = 0.0 ! ! D37 D(2,8,9,1) -0.0011 -DE/DX = 0.0 ! ! D38 D(2,8,9,7) -179.9976 -DE/DX = 0.0 ! ! D39 D(6,8,9,1) 179.9964 -DE/DX = 0.0 ! ! D40 D(6,8,9,7) -0.0002 -DE/DX = 0.0 ! ! D41 D(2,8,10,7) 179.9988 -DE/DX = 0.0 ! ! D42 D(2,8,10,11) -0.0004 -DE/DX = 0.0 ! ! D43 D(5,8,10,7) 0.0003 -DE/DX = 0.0 ! ! D44 D(5,8,10,11) -179.999 -DE/DX = 0.0 ! ! D45 D(1,9,10,6) -179.9989 -DE/DX = 0.0 ! ! D46 D(1,9,10,11) 0.0031 -DE/DX = 0.0 ! ! D47 D(5,9,10,6) 0.0 -DE/DX = 0.0 ! ! D48 D(5,9,10,11) -179.998 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.133978 -0.568215 0.765466 2 1 0 2.350918 -0.652521 1.009044 3 1 0 2.288281 2.772932 1.696871 4 1 0 -1.196630 2.857226 1.453269 5 5 0 0.482211 0.845854 2.499772 6 5 0 1.431319 1.936275 1.463603 7 5 0 -0.341765 2.011488 1.346220 8 5 0 1.496071 0.193233 1.116113 9 5 0 -0.277016 0.268444 0.998726 10 5 0 0.672089 1.358862 -0.037442 11 1 0 0.760379 1.597493 -1.217605 12 1 0 0.393940 0.607242 3.679941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.494415 0.000000 3 H 4.872641 3.494389 0.000000 4 H 3.494373 5.010065 3.494432 0.000000 5 B 2.760340 2.821252 2.760466 2.821222 0.000000 6 B 3.652480 2.784627 1.220161 2.784668 1.778615 7 B 2.760388 3.802784 2.760416 1.207281 1.835299 8 B 2.760419 1.207281 2.760384 3.802784 1.835303 9 B 1.220161 2.784658 3.652480 2.784617 1.778473 10 B 2.760465 2.821216 2.760346 2.821245 2.595513 11 H 3.494489 3.542647 3.494326 3.542651 3.802793 12 H 3.494338 3.542662 3.494468 3.542656 1.207280 6 7 8 9 10 6 B 0.000000 7 B 1.778556 0.000000 8 B 1.778521 2.595503 0.000000 9 B 2.432320 1.778523 1.778559 0.000000 10 B 1.778474 1.835304 1.835300 1.778610 0.000000 11 H 2.784566 2.821226 2.821247 2.784723 1.207280 12 H 2.784715 2.821245 2.821224 2.784579 3.802793 11 12 11 H 0.000000 12 H 5.010074 0.000000 Stoichiometry B6H6(2-,3) Framework group C1[X(B6H6)] 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 1 0 -0.001659 -0.000081 -2.436320 2 1 0 0.759982 -2.386968 -0.000420 3 1 0 0.001653 0.000078 2.436320 4 1 0 -0.759970 2.386972 0.000396 5 5 0 -1.236598 -0.393697 0.000782 6 5 0 0.000859 0.000042 1.216159 7 5 0 -0.393700 1.236592 0.000211 8 5 0 0.393697 -1.236593 -0.000207 9 5 0 -0.000857 -0.000041 -1.216159 10 5 0 1.236597 0.393697 -0.000786 11 1 0 2.386974 0.759974 -0.001530 12 1 0 -2.386975 -0.759974 0.001554 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3614222 5.3614005 5.0810658 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 3-A. Alpha occ. eigenvalues -- -6.34143 -6.34126 -6.34126 -6.34108 -6.32556 Alpha occ. eigenvalues -- -6.32555 -0.30795 -0.10179 -0.10178 -0.07655 Alpha occ. eigenvalues -- -0.03626 -0.02747 -0.00458 0.06776 0.06776 Alpha occ. eigenvalues -- 0.09598 0.13369 0.15030 0.15031 0.37421 Alpha virt. eigenvalues -- 0.43270 0.43270 0.45908 0.50355 0.50528 Alpha virt. eigenvalues -- 0.50721 0.50721 0.53075 0.57086 0.57086 Alpha virt. eigenvalues -- 0.58185 0.59375 0.60981 0.60981 0.71850 Alpha virt. eigenvalues -- 0.74410 0.75168 0.75168 0.79319 0.82468 Alpha virt. eigenvalues -- 0.82468 0.84226 0.84340 0.86496 0.87115 Alpha virt. eigenvalues -- 0.88522 0.88522 0.88757 0.96438 0.99515 Alpha virt. eigenvalues -- 0.99515 1.12176 1.12176 1.12787 1.14280 Alpha virt. eigenvalues -- 1.20774 1.20774 1.23301 1.24709 1.31660 Alpha virt. eigenvalues -- 1.33193 1.48502 1.50240 1.51906 1.52260 Alpha virt. eigenvalues -- 1.52260 1.67687 1.68208 1.68208 1.70384 Alpha virt. eigenvalues -- 1.74548 1.74548 1.76068 1.93566 1.93566 Alpha virt. eigenvalues -- 1.95856 1.95857 1.97589 1.99857 2.00765 Alpha virt. eigenvalues -- 2.08858 2.23735 2.27131 2.34122 2.34879 Alpha virt. eigenvalues -- 2.34879 2.38442 2.38456 2.38456 2.39420 Alpha virt. eigenvalues -- 2.47160 2.47482 2.47482 2.58400 2.61788 Alpha virt. eigenvalues -- 2.64449 2.65459 2.65459 2.66193 2.79987 Alpha virt. eigenvalues -- 2.79987 2.82232 2.85470 2.85703 2.85703 Alpha virt. eigenvalues -- 3.01719 3.05251 3.05252 3.35220 3.45824 Alpha virt. eigenvalues -- 3.45824 3.47487 3.63888 3.66664 4.18560 Alpha virt. eigenvalues -- 4.18561 4.21516 4.25354 4.33850 4.44422 Beta occ. eigenvalues -- -6.33603 -6.33587 -6.33587 -6.33571 -6.32741 Beta occ. eigenvalues -- -6.32740 -0.29532 -0.07695 -0.07695 -0.07294 Beta occ. eigenvalues -- -0.02919 -0.01714 -0.00459 0.07916 0.07916 Beta occ. eigenvalues -- 0.10420 0.16973 0.16973 Beta virt. eigenvalues -- 0.22767 0.44944 0.45701 0.45701 0.46831 Beta virt. eigenvalues -- 0.51363 0.51373 0.51373 0.52180 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0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 3S 0.09550 102 3PX 0.00000 0.03033 103 3PY 0.00000 0.00000 0.03965 104 3PZ 0.00000 0.00000 0.00000 0.38577 105 4XX 0.00251 0.00000 0.00000 0.00000 0.00124 106 4YY 0.00265 0.00000 0.00000 0.00000 -0.00008 107 4ZZ 0.00190 0.00000 0.00000 0.00000 -0.00006 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00073 0.02300 0.00233 0.00000 0.00283 112 2S -0.03630 0.03051 0.00309 0.00000 0.00342 113 3PX 0.00008 0.00002 0.00006 0.00000 0.00009 114 3PY 0.00001 0.00006 0.00015 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00151 0.00000 116 12 H 1S 0.00013 -0.00015 -0.00001 0.00000 0.00000 117 2S 0.00286 -0.00198 -0.00020 0.00000 -0.00001 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 4YY 0.00080 107 4ZZ 0.00008 0.00059 108 4XY 0.00000 0.00000 0.00101 109 4XZ 0.00000 0.00000 0.00000 0.00121 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00071 111 11 H 1S -0.00045 -0.00051 0.00077 0.00000 0.00000 112 2S -0.00253 -0.00312 0.00037 0.00000 0.00000 113 3PX -0.00002 -0.00001 0.00002 0.00000 0.00000 114 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 -0.00006 -0.00001 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00001 0.00000 -0.00001 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 11 H 1S 0.20059 112 2S 0.18108 0.41571 113 3PX 0.00000 0.00000 0.00031 114 3PY 0.00000 0.00000 0.00000 0.00008 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00025 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00011 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 12 H 1S 0.20059 117 2S 0.18108 0.41571 118 3PX 0.00000 0.00000 0.00031 119 3PY 0.00000 0.00000 0.00000 0.00008 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00025 Gross orbital populations: Total Alpha Beta Spin 1 1 H 1S 0.51733 0.25915 0.25818 0.00097 2 2S 0.74526 0.37470 0.37055 0.00415 3 3PX 0.00124 0.00056 0.00068 -0.00012 4 3PY 0.00124 0.00056 0.00068 -0.00012 5 3PZ 0.00386 0.00193 0.00193 0.00001 6 2 H 1S 0.51303 0.25083 0.26220 -0.01137 7 2S 0.70033 0.33174 0.36859 -0.03685 8 3PX 0.00100 0.00072 0.00028 0.00044 9 3PY 0.00362 0.00187 0.00175 0.00013 10 3PZ 0.00290 0.00222 0.00069 0.00153 11 3 H 1S 0.51733 0.25915 0.25818 0.00097 12 2S 0.74526 0.37470 0.37055 0.00415 13 3PX 0.00124 0.00056 0.00068 -0.00012 14 3PY 0.00124 0.00056 0.00068 -0.00012 15 3PZ 0.00386 0.00193 0.00193 0.00001 16 4 H 1S 0.51303 0.25083 0.26220 -0.01137 17 2S 0.70033 0.33174 0.36859 -0.03685 18 3PX 0.00100 0.00072 0.00028 0.00044 19 3PY 0.00362 0.00187 0.00175 0.00013 20 3PZ 0.00290 0.00222 0.00069 0.00153 21 5 B 1S 1.99300 0.99643 0.99657 -0.00014 22 2S 0.55308 0.27965 0.27343 0.00622 23 2PX 0.55926 0.28946 0.26980 0.01965 24 2PY 0.35037 0.25164 0.09873 0.15291 25 2PZ 0.62580 0.38318 0.24263 0.14055 26 3S 0.26897 0.15450 0.11447 0.04003 27 3PX 0.13559 0.08111 0.05447 0.02664 28 3PY 0.18137 0.13693 0.04444 0.09249 29 3PZ 0.44794 0.30410 0.14385 0.16025 30 4XX 0.02653 0.01173 0.01480 -0.00307 31 4YY 0.00437 0.00442 -0.00005 0.00447 32 4ZZ -0.00281 -0.00051 -0.00230 0.00179 33 4XY 0.00950 0.00506 0.00444 0.00062 34 4XZ 0.01096 0.00527 0.00569 -0.00042 35 4YZ 0.00665 0.00332 0.00332 0.00000 36 6 B 1S 1.99337 0.99666 0.99671 -0.00006 37 2S 0.55722 0.27214 0.28508 -0.01293 38 2PX 0.48600 0.22593 0.26008 -0.03415 39 2PY 0.48601 0.22593 0.26008 -0.03415 40 2PZ 0.57178 0.28111 0.29067 -0.00956 41 3S 0.18628 0.08085 0.10544 -0.02459 42 3PX 0.25219 0.10829 0.14390 -0.03562 43 3PY 0.25220 0.10829 0.14391 -0.03561 44 3PZ 0.10752 0.04609 0.06144 -0.01535 45 4XX 0.00108 0.00133 -0.00025 0.00158 46 4YY 0.00108 0.00133 -0.00025 0.00158 47 4ZZ 0.02662 0.01297 0.01365 -0.00067 48 4XY 0.00435 0.00414 0.00021 0.00394 49 4XZ 0.01122 0.00535 0.00588 -0.00053 50 4YZ 0.01123 0.00535 0.00588 -0.00053 51 7 B 1S 1.99300 0.99643 0.99657 -0.00014 52 2S 0.55308 0.27965 0.27343 0.00622 53 2PX 0.35037 0.25164 0.09873 0.15291 54 2PY 0.55926 0.28946 0.26980 0.01965 55 2PZ 0.62580 0.38317 0.24263 0.14055 56 3S 0.26897 0.15450 0.11447 0.04003 57 3PX 0.18137 0.13693 0.04444 0.09249 58 3PY 0.13559 0.08111 0.05448 0.02664 59 3PZ 0.44794 0.30409 0.14385 0.16024 60 4XX 0.00437 0.00442 -0.00005 0.00447 61 4YY 0.02653 0.01173 0.01480 -0.00307 62 4ZZ -0.00281 -0.00051 -0.00230 0.00179 63 4XY 0.00950 0.00506 0.00444 0.00062 64 4XZ 0.00665 0.00332 0.00332 0.00000 65 4YZ 0.01096 0.00527 0.00569 -0.00042 66 8 B 1S 1.99300 0.99643 0.99657 -0.00014 67 2S 0.55308 0.27965 0.27343 0.00622 68 2PX 0.35037 0.25164 0.09873 0.15291 69 2PY 0.55926 0.28946 0.26980 0.01965 70 2PZ 0.62580 0.38317 0.24263 0.14055 71 3S 0.26897 0.15450 0.11447 0.04003 72 3PX 0.18137 0.13693 0.04444 0.09249 73 3PY 0.13559 0.08111 0.05448 0.02664 74 3PZ 0.44794 0.30409 0.14385 0.16024 75 4XX 0.00437 0.00442 -0.00005 0.00447 76 4YY 0.02653 0.01173 0.01480 -0.00307 77 4ZZ -0.00281 -0.00051 -0.00230 0.00179 78 4XY 0.00950 0.00506 0.00444 0.00062 79 4XZ 0.00665 0.00332 0.00332 0.00000 80 4YZ 0.01096 0.00527 0.00569 -0.00042 81 9 B 1S 1.99337 0.99666 0.99671 -0.00006 82 2S 0.55722 0.27214 0.28508 -0.01293 83 2PX 0.48600 0.22593 0.26008 -0.03415 84 2PY 0.48601 0.22593 0.26008 -0.03415 85 2PZ 0.57178 0.28111 0.29067 -0.00956 86 3S 0.18628 0.08085 0.10544 -0.02459 87 3PX 0.25220 0.10829 0.14391 -0.03562 88 3PY 0.25219 0.10829 0.14390 -0.03562 89 3PZ 0.10752 0.04609 0.06144 -0.01535 90 4XX 0.00108 0.00133 -0.00025 0.00158 91 4YY 0.00108 0.00133 -0.00025 0.00158 92 4ZZ 0.02662 0.01297 0.01365 -0.00067 93 4XY 0.00435 0.00414 0.00021 0.00394 94 4XZ 0.01123 0.00535 0.00588 -0.00053 95 4YZ 0.01123 0.00535 0.00588 -0.00053 96 10 B 1S 1.99300 0.99643 0.99657 -0.00014 97 2S 0.55308 0.27965 0.27343 0.00622 98 2PX 0.55926 0.28946 0.26980 0.01965 99 2PY 0.35037 0.25164 0.09873 0.15291 100 2PZ 0.62580 0.38318 0.24263 0.14055 101 3S 0.26897 0.15450 0.11447 0.04003 102 3PX 0.13559 0.08111 0.05447 0.02664 103 3PY 0.18137 0.13693 0.04444 0.09249 104 3PZ 0.44794 0.30410 0.14385 0.16025 105 4XX 0.02653 0.01173 0.01480 -0.00307 106 4YY 0.00437 0.00442 -0.00005 0.00447 107 4ZZ -0.00281 -0.00051 -0.00230 0.00179 108 4XY 0.00950 0.00506 0.00444 0.00062 109 4XZ 0.01096 0.00527 0.00569 -0.00042 110 4YZ 0.00665 0.00332 0.00332 0.00000 111 11 H 1S 0.51303 0.25083 0.26220 -0.01137 112 2S 0.70033 0.33174 0.36859 -0.03685 113 3PX 0.00362 0.00187 0.00175 0.00013 114 3PY 0.00100 0.00072 0.00028 0.00044 115 3PZ 0.00290 0.00222 0.00069 0.00153 116 12 H 1S 0.51303 0.25083 0.26220 -0.01137 117 2S 0.70033 0.33174 0.36859 -0.03685 118 3PX 0.00362 0.00187 0.00175 0.00013 119 3PY 0.00100 0.00072 0.00028 0.00044 120 3PZ 0.00290 0.00222 0.00069 0.00153 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 1.068514 -0.000323 -0.000192 -0.000323 -0.010941 0.000811 2 H -0.000323 0.979108 -0.000323 -0.000109 -0.008267 -0.007654 3 H -0.000192 -0.000323 1.068514 -0.000323 -0.010956 0.244885 4 H -0.000323 -0.000109 -0.000323 0.979108 -0.008266 -0.007660 5 B -0.010941 -0.008267 -0.010956 -0.008266 4.185370 0.301601 6 B 0.000811 -0.007654 0.244885 -0.007660 0.301601 3.568216 7 B -0.010945 0.001395 -0.010952 0.273505 0.049425 0.301738 8 B -0.010950 0.273505 -0.010947 0.001395 0.049425 0.301822 9 B 0.244885 -0.007659 0.000811 -0.007653 0.301937 -0.042209 10 B -0.010959 -0.008265 -0.010940 -0.008267 0.046342 0.301927 11 H -0.000322 -0.000263 -0.000323 -0.000263 0.001395 -0.007645 12 H -0.000323 -0.000263 -0.000322 -0.000263 0.273507 -0.007668 7 8 9 10 11 12 1 H -0.010945 -0.010950 0.244885 -0.010959 -0.000322 -0.000323 2 H 0.001395 0.273505 -0.007659 -0.008265 -0.000263 -0.000263 3 H -0.010952 -0.010947 0.000811 -0.010940 -0.000323 -0.000322 4 H 0.273505 0.001395 -0.007653 -0.008267 -0.000263 -0.000263 5 B 0.049425 0.049425 0.301937 0.046342 0.001395 0.273507 6 B 0.301738 0.301822 -0.042209 0.301927 -0.007645 -0.007668 7 B 4.185355 0.046341 0.301812 0.049426 -0.008265 -0.008267 8 B 0.046341 4.185355 0.301728 0.049426 -0.008268 -0.008265 9 B 0.301812 0.301728 3.568216 0.301611 -0.007667 -0.007646 10 B 0.049426 0.049426 0.301611 4.185367 0.273507 0.001395 11 H -0.008265 -0.008268 -0.007667 0.273507 0.979105 -0.000109 12 H -0.008267 -0.008265 -0.007646 0.001395 -0.000109 0.979105 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000151 0.000000 0.000007 0.000000 -0.001403 -0.000159 2 H 0.000000 -0.062577 0.000000 0.000003 -0.002359 0.001123 3 H 0.000007 0.000000 0.000151 0.000000 -0.001397 0.010498 4 H 0.000000 0.000003 0.000000 -0.062577 -0.002359 0.001123 5 B -0.001403 -0.002359 -0.001397 -0.002359 0.861718 -0.008976 6 B -0.000159 0.001123 0.010498 0.001123 -0.008976 -0.184088 7 B -0.001398 0.000594 -0.001401 0.018234 -0.137726 -0.008828 8 B -0.001397 0.018234 -0.001402 0.000594 -0.137725 -0.008740 9 B 0.010498 0.001123 -0.000159 0.001123 -0.008617 0.007777 10 B -0.001401 -0.002359 -0.001399 -0.002360 0.062016 -0.008633 11 H 0.000000 0.000052 0.000000 0.000052 0.000594 0.001122 12 H 0.000000 0.000052 0.000000 0.000052 0.018234 0.001123 7 8 9 10 11 12 1 H -0.001398 -0.001397 0.010498 -0.001401 0.000000 0.000000 2 H 0.000594 0.018234 0.001123 -0.002359 0.000052 0.000052 3 H -0.001401 -0.001402 -0.000159 -0.001399 0.000000 0.000000 4 H 0.018234 0.000594 0.001123 -0.002360 0.000052 0.000052 5 B -0.137726 -0.137725 -0.008617 0.062016 0.000594 0.018234 6 B -0.008828 -0.008740 0.007777 -0.008633 0.001122 0.001123 7 B 0.861699 0.062014 -0.008756 -0.137724 -0.002359 -0.002360 8 B 0.062014 0.861699 -0.008844 -0.137725 -0.002360 -0.002359 9 B -0.008756 -0.008844 -0.184088 -0.008960 0.001123 0.001122 10 B -0.137724 -0.137725 -0.008960 0.861714 0.018234 0.000594 11 H -0.002359 -0.002360 0.001123 0.018234 -0.062578 0.000003 12 H -0.002360 -0.002359 0.001122 0.000594 0.000003 -0.062578 Mulliken charges and spin densities: 1 2 1 H -0.268932 0.004899 2 H -0.220883 -0.046115 3 H -0.268932 0.004899 4 H -0.220883 -0.046115 5 B -0.170572 0.642000 6 B 0.051835 -0.196657 7 B -0.170568 0.641990 8 B -0.170568 0.641990 9 B 0.051835 -0.196657 10 B -0.170570 0.641998 11 H -0.220882 -0.046115 12 H -0.220882 -0.046116 Sum of Mulliken charges = -2.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 5 B -0.391453 0.595884 6 B -0.217097 -0.191758 7 B -0.391451 0.595875 8 B -0.391451 0.595875 9 B -0.217097 -0.191758 10 B -0.391452 0.595883 Electronic spatial extent (au): = 439.1095 Charge= -2.0000 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= -59.1562 YY= -59.1562 ZZ= -61.8910 XY= 0.0000 XZ= -0.0059 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9115 YY= 0.9116 ZZ= -1.8232 XY= 0.0000 XZ= -0.0059 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -346.5944 YYYY= -346.5925 ZZZZ= -344.5741 XXXY= -21.0663 XXXZ= 0.0187 YYYX= 21.0662 YYYZ= -0.0152 ZZZX= -0.0467 ZZZY= -0.0023 XXYY= -105.6626 XXZZ= -98.7581 YYZZ= -98.7576 XXYZ= 0.0159 YYXZ= -0.0023 ZZXY= -0.0001 N-N= 1.462096149803D+02 E-N=-6.569957280264D+02 KE= 1.510990767248D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -6.341435 10.800295 2 O -6.341261 10.801280 3 O -6.341261 10.801280 4 O -6.341078 10.802807 5 O -6.325565 10.808318 6 O -6.325553 10.811259 7 O -0.307953 0.971906 8 O -0.101785 0.885991 9 O -0.101785 0.885989 10 O -0.076551 0.859729 11 O -0.036263 0.669230 12 O -0.027467 0.802609 13 O -0.004577 0.759267 14 O 0.067756 0.847857 15 O 0.067758 0.847858 16 O 0.095980 0.860500 17 O 0.133693 0.748466 18 O 0.150305 0.757909 19 O 0.150305 0.757908 20 O 0.374212 0.876883 21 V 0.432698 0.852420 22 V 0.432700 0.852418 23 V 0.459075 0.740201 24 V 0.503553 0.907141 25 V 0.505276 1.254277 26 V 0.507211 0.809459 27 V 0.507211 0.809461 28 V 0.530750 1.173487 29 V 0.570860 1.024439 30 V 0.570860 1.024437 31 V 0.581847 0.930391 32 V 0.593754 0.994479 33 V 0.609810 0.896105 34 V 0.609812 0.896104 35 V 0.718500 1.287832 36 V 0.744103 1.237947 37 V 0.751679 1.235404 38 V 0.751680 1.235406 39 V 0.793189 1.905339 40 V 0.824678 1.690913 41 V 0.824680 1.690916 42 V 0.842256 1.802421 43 V 0.843404 1.737494 44 V 0.864963 1.597525 45 V 0.871148 1.172066 46 V 0.885222 1.672088 47 V 0.885223 1.672091 48 V 0.887566 1.321146 49 V 0.964378 1.944843 50 V 0.995148 2.007970 51 V 0.995149 2.007974 52 V 1.121759 1.825334 53 V 1.121760 1.825337 54 V 1.127865 1.795690 55 V 1.142804 1.734392 56 V 1.207743 2.085063 57 V 1.207743 2.085066 58 V 1.233008 2.150210 59 V 1.247089 1.656742 60 V 1.316599 2.446241 61 V 1.331930 2.447215 62 V 1.485019 2.048661 63 V 1.502399 2.084419 64 V 1.519056 2.284342 65 V 1.522597 2.066340 66 V 1.522599 2.066337 67 V 1.676866 2.654600 68 V 1.682078 2.234594 69 V 1.682080 2.234592 70 V 1.703840 2.207788 71 V 1.745476 2.467307 72 V 1.745478 2.467309 73 V 1.760678 2.477096 74 V 1.935655 2.425070 75 V 1.935659 2.425073 76 V 1.958562 2.837261 77 V 1.958565 2.837263 78 V 1.975893 2.435586 79 V 1.998567 2.923831 80 V 2.007653 2.484685 81 V 2.088583 2.547331 82 V 2.237347 2.812952 83 V 2.271314 2.879236 84 V 2.341215 2.908869 85 V 2.348793 2.898942 86 V 2.348795 2.898945 87 V 2.384418 2.921787 88 V 2.384563 2.960473 89 V 2.384565 2.960477 90 V 2.394201 2.925516 91 V 2.471602 3.252323 92 V 2.474822 3.320977 93 V 2.474823 3.320978 94 V 2.584001 3.706532 95 V 2.617879 3.512101 96 V 2.644486 3.074027 97 V 2.654586 3.073116 98 V 2.654586 3.073115 99 V 2.661928 3.623576 100 V 2.799865 3.436293 101 V 2.799865 3.436290 102 V 2.822318 3.490240 103 V 2.854702 3.348206 104 V 2.857032 3.361047 105 V 2.857033 3.361047 106 V 3.017187 3.563147 107 V 3.052514 3.615973 108 V 3.052517 3.615977 109 V 3.352202 4.894623 110 V 3.458241 4.489839 111 V 3.458242 4.489841 112 V 3.474874 4.452158 113 V 3.638879 5.254759 114 V 3.666638 5.438334 115 V 4.185604 7.992073 116 V 4.185605 7.992080 117 V 4.215165 8.022073 118 V 4.253543 8.020620 119 V 4.338498 7.515114 120 V 4.444222 7.779628 Orbital energies and kinetic energies (beta): 1 2 1 O -6.336032 10.809779 2 O -6.335871 10.810499 3 O -6.335871 10.810499 4 O -6.335712 10.812083 5 O -6.327415 10.806152 6 O -6.327396 10.809146 7 O -0.295318 0.970605 8 O -0.076955 0.855774 9 O -0.076954 0.855773 10 O -0.072936 0.865298 11 O -0.029186 0.654470 12 O -0.017139 0.780985 13 O -0.004592 0.765624 14 O 0.079158 0.868812 15 O 0.079159 0.868814 16 O 0.104203 0.882962 17 O 0.169732 0.757232 18 O 0.169733 0.757231 19 V 0.227670 0.709437 20 V 0.449441 0.829614 21 V 0.457006 0.812697 22 V 0.457007 0.812696 23 V 0.468310 0.723250 24 V 0.513632 0.874842 25 V 0.513730 0.809509 26 V 0.513730 0.809465 27 V 0.521801 1.235478 28 V 0.535812 1.179347 29 V 0.579075 1.034023 30 V 0.579076 1.034020 31 V 0.593511 1.001750 32 V 0.605779 0.871249 33 V 0.622514 0.874427 34 V 0.622514 0.874426 35 V 0.725587 1.285436 36 V 0.760186 1.231559 37 V 0.760187 1.231561 38 V 0.766304 1.276731 39 V 0.802259 1.919402 40 V 0.838794 1.686750 41 V 0.838796 1.686753 42 V 0.849733 1.714528 43 V 0.856883 1.711276 44 V 0.880306 1.187778 45 V 0.888302 1.641629 46 V 0.892935 1.466110 47 V 0.894219 1.691368 48 V 0.894220 1.691371 49 V 0.989119 2.000771 50 V 1.004816 2.033877 51 V 1.004817 2.033881 52 V 1.131258 1.826531 53 V 1.131259 1.826534 54 V 1.135933 1.821731 55 V 1.146373 1.738379 56 V 1.214015 2.117324 57 V 1.214016 2.117327 58 V 1.231693 2.149887 59 V 1.269954 1.656526 60 V 1.319410 2.456924 61 V 1.334731 2.471320 62 V 1.497444 2.045827 63 V 1.518360 2.085900 64 V 1.541487 2.229495 65 V 1.541819 2.070902 66 V 1.541821 2.070629 67 V 1.678998 2.648168 68 V 1.708754 2.254212 69 V 1.708757 2.254211 70 V 1.711153 2.210078 71 V 1.756895 2.434288 72 V 1.756897 2.434291 73 V 1.766274 2.482761 74 V 1.961566 2.420691 75 V 1.961570 2.420694 76 V 1.966503 2.841752 77 V 1.966506 2.841754 78 V 1.977834 2.437045 79 V 2.009907 2.913259 80 V 2.046796 2.484685 81 V 2.097360 2.547546 82 V 2.251694 2.824576 83 V 2.293861 2.876779 84 V 2.352777 2.905756 85 V 2.366705 2.896798 86 V 2.366707 2.896800 87 V 2.387990 2.920407 88 V 2.388444 2.958595 89 V 2.388446 2.958598 90 V 2.417009 2.919780 91 V 2.472892 3.256828 92 V 2.487217 3.311875 93 V 2.487219 3.311878 94 V 2.589593 3.715509 95 V 2.628277 3.496983 96 V 2.646445 3.075647 97 V 2.655628 3.073443 98 V 2.655628 3.073443 99 V 2.666597 3.612006 100 V 2.804130 3.442648 101 V 2.804131 3.442646 102 V 2.824843 3.495736 103 V 2.859237 3.356526 104 V 2.859238 3.356528 105 V 2.861160 3.350464 106 V 3.026135 3.569475 107 V 3.056266 3.617910 108 V 3.056269 3.617915 109 V 3.355099 4.883934 110 V 3.459766 4.484913 111 V 3.459767 4.484915 112 V 3.474000 4.450892 113 V 3.644402 5.232178 114 V 3.668465 5.428267 115 V 4.199988 7.996922 116 V 4.199989 7.996929 117 V 4.214201 8.017851 118 V 4.265686 8.056891 119 V 4.351041 7.536133 120 V 4.444251 7.760814 Total kinetic energy from orbitals= 1.510990767248D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00075 1.66846 0.59535 0.55654 2 H(1) -0.00954 -21.32086 -7.60781 -7.11187 3 H(1) 0.00075 1.66846 0.59535 0.55654 4 H(1) -0.00954 -21.32085 -7.60781 -7.11187 5 B(11) 0.02254 16.16262 5.76723 5.39127 6 B(11) -0.03703 -26.55448 -9.47530 -8.85762 7 B(11) 0.02254 16.16218 5.76707 5.39112 8 B(11) 0.02254 16.16220 5.76707 5.39113 9 B(11) -0.03703 -26.55448 -9.47530 -8.85762 10 B(11) 0.02254 16.16256 5.76720 5.39125 11 H(1) -0.00954 -21.32121 -7.60794 -7.11199 12 H(1) -0.00954 -21.32122 -7.60794 -7.11199 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004127 -0.004128 0.008255 2 Atom -0.014489 0.025597 -0.011108 3 Atom -0.004128 -0.004127 0.008255 4 Atom -0.014489 0.025598 -0.011108 5 Atom -0.138866 0.076630 0.062236 6 Atom -0.008178 -0.008177 0.016355 7 Atom 0.076633 -0.138865 0.062232 8 Atom 0.076631 -0.138864 0.062232 9 Atom -0.008177 -0.008178 0.016355 10 Atom -0.138866 0.076632 0.062234 11 Atom 0.025598 -0.014490 -0.011108 12 Atom 0.025598 -0.014490 -0.011108 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 -0.000002 0.000000 2 Atom -0.014204 0.000025 0.000019 3 Atom 0.000000 -0.000002 0.000000 4 Atom -0.014203 0.000025 0.000017 5 Atom -0.076349 0.000124 0.000006 6 Atom -0.000001 0.000011 0.000000 7 Atom 0.076349 0.000128 0.000014 8 Atom 0.076351 0.000131 0.000005 9 Atom 0.000000 0.000012 0.000001 10 Atom -0.076349 0.000114 0.000003 11 Atom 0.014204 -0.000033 -0.000018 12 Atom 0.014204 -0.000035 -0.000019 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0041 -2.202 -0.786 -0.735 -0.2879 0.9577 0.0000 1 H(1) Bbb -0.0041 -2.202 -0.786 -0.735 0.9577 0.2879 0.0001 Bcc 0.0083 4.404 1.572 1.469 -0.0001 0.0000 1.0000 Baa -0.0190 -10.144 -3.620 -3.384 0.9529 0.3034 -0.0037 2 H(1) Bbb -0.0111 -5.927 -2.115 -1.977 0.0036 0.0009 1.0000 Bcc 0.0301 16.071 5.734 5.361 -0.3034 0.9529 0.0003 Baa -0.0041 -2.202 -0.786 -0.735 0.9427 0.3335 0.0001 3 H(1) Bbb -0.0041 -2.202 -0.786 -0.735 -0.3335 0.9427 0.0000 Bcc 0.0083 4.404 1.572 1.469 -0.0001 0.0000 1.0000 Baa -0.0190 -10.144 -3.620 -3.384 0.9529 0.3034 -0.0037 4 H(1) Bbb -0.0111 -5.927 -2.115 -1.977 0.0036 0.0009 1.0000 Bcc 0.0301 16.071 5.734 5.361 -0.3034 0.9529 0.0002 Baa -0.1632 -27.938 -9.969 -9.319 0.9529 0.3034 -0.0005 5 B(11) Bbb 0.0622 10.656 3.802 3.554 0.0003 0.0010 1.0000 Bcc 0.1009 17.282 6.167 5.765 -0.3034 0.9529 -0.0008 Baa -0.0082 -1.400 -0.500 -0.467 0.9543 0.2989 -0.0004 6 B(11) Bbb -0.0082 -1.400 -0.500 -0.467 -0.2989 0.9543 0.0001 Bcc 0.0164 2.800 0.999 0.934 0.0005 0.0000 1.0000 Baa -0.1632 -27.938 -9.969 -9.319 -0.3034 0.9529 0.0001 7 B(11) Bbb 0.0622 10.655 3.802 3.554 -0.0031 -0.0011 1.0000 Bcc 0.1009 17.283 6.167 5.765 0.9529 0.3034 0.0033 Baa -0.1632 -27.938 -9.969 -9.319 -0.3034 0.9529 0.0002 8 B(11) Bbb 0.0622 10.655 3.802 3.554 -0.0031 -0.0011 1.0000 Bcc 0.1009 17.283 6.167 5.765 0.9529 0.3034 0.0033 Baa -0.0082 -1.400 -0.500 -0.467 -0.3092 0.9510 0.0001 9 B(11) Bbb -0.0082 -1.400 -0.500 -0.467 0.9510 0.3092 -0.0005 Bcc 0.0164 2.800 0.999 0.934 0.0005 0.0000 1.0000 Baa -0.1632 -27.938 -9.969 -9.319 0.9529 0.3034 -0.0005 10 B(11) Bbb 0.0622 10.655 3.802 3.554 0.0002 0.0009 1.0000 Bcc 0.1009 17.282 6.167 5.765 -0.3034 0.9529 -0.0008 Baa -0.0190 -10.144 -3.620 -3.384 -0.3034 0.9529 0.0010 11 H(1) Bbb -0.0111 -5.927 -2.115 -1.977 0.0011 -0.0007 1.0000 Bcc 0.0301 16.071 5.734 5.361 0.9529 0.3034 -0.0009 Baa -0.0190 -10.144 -3.620 -3.384 -0.3034 0.9529 0.0010 12 H(1) Bbb -0.0111 -5.927 -2.115 -1.977 0.0012 -0.0006 1.0000 Bcc 0.0301 16.071 5.734 5.361 0.9529 0.3034 -0.0009 --------------------------------------------------------------------------------- ******************************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: B6H6 energy Storage needed: 43764 in NPA, 58119 in NBO ( 268434592 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 H 1 S Val( 1S) 1.06504 2 H 1 S Ryd( 2S) 0.00054 3 H 1 px Ryd( 2p) 0.00005 4 H 1 py Ryd( 2p) 0.00005 5 H 1 pz Ryd( 2p) 0.00033 6 H 2 S Val( 1S) 1.07088 7 H 2 S Ryd( 2S) 0.00068 8 H 2 px Ryd( 2p) 0.00005 9 H 2 py Ryd( 2p) 0.00029 10 H 2 pz Ryd( 2p) 0.00018 11 H 3 S Val( 1S) 1.06504 12 H 3 S Ryd( 2S) 0.00054 13 H 3 px Ryd( 2p) 0.00005 14 H 3 py Ryd( 2p) 0.00005 15 H 3 pz Ryd( 2p) 0.00033 16 H 4 S Val( 1S) 1.07088 17 H 4 S Ryd( 2S) 0.00068 18 H 4 px Ryd( 2p) 0.00005 19 H 4 py Ryd( 2p) 0.00029 20 H 4 pz Ryd( 2p) 0.00018 21 B 5 S Cor( 1S) 1.99868 22 B 5 S Val( 2S) 0.71363 23 B 5 S Ryd( 3S) 0.00530 24 B 5 S Ryd( 4S) 0.00005 25 B 5 px Val( 2p) 0.89313 26 B 5 px Ryd( 3p) 0.00459 27 B 5 py Val( 2p) 0.55732 28 B 5 py Ryd( 3p) 0.00173 29 B 5 pz Val( 2p) 1.04869 30 B 5 pz Ryd( 3p) 0.00750 31 B 5 dxy Ryd( 3d) 0.00074 32 B 5 dxz Ryd( 3d) 0.00082 33 B 5 dyz Ryd( 3d) 0.00073 34 B 5 dx2y2 Ryd( 3d) 0.00067 35 B 5 dz2 Ryd( 3d) 0.00037 36 B 6 S Cor( 1S) 1.99865 37 B 6 S Val( 2S) 0.71243 38 B 6 S Ryd( 3S) 0.00505 39 B 6 S Ryd( 4S) 0.00005 40 B 6 px Val( 2p) 0.81420 41 B 6 px Ryd( 3p) 0.00177 42 B 6 py Val( 2p) 0.81420 43 B 6 py Ryd( 3p) 0.00177 44 B 6 pz Val( 2p) 0.96276 45 B 6 pz Ryd( 3p) 0.00776 46 B 6 dxy Ryd( 3d) 0.00034 47 B 6 dxz Ryd( 3d) 0.00084 48 B 6 dyz Ryd( 3d) 0.00084 49 B 6 dx2y2 Ryd( 3d) 0.00038 50 B 6 dz2 Ryd( 3d) 0.00091 51 B 7 S Cor( 1S) 1.99868 52 B 7 S Val( 2S) 0.71363 53 B 7 S Ryd( 3S) 0.00530 54 B 7 S Ryd( 4S) 0.00005 55 B 7 px Val( 2p) 0.55732 56 B 7 px Ryd( 3p) 0.00173 57 B 7 py Val( 2p) 0.89313 58 B 7 py Ryd( 3p) 0.00459 59 B 7 pz Val( 2p) 1.04868 60 B 7 pz Ryd( 3p) 0.00750 61 B 7 dxy Ryd( 3d) 0.00074 62 B 7 dxz Ryd( 3d) 0.00073 63 B 7 dyz Ryd( 3d) 0.00082 64 B 7 dx2y2 Ryd( 3d) 0.00067 65 B 7 dz2 Ryd( 3d) 0.00037 66 B 8 S Cor( 1S) 1.99868 67 B 8 S Val( 2S) 0.71363 68 B 8 S Ryd( 3S) 0.00530 69 B 8 S Ryd( 4S) 0.00005 70 B 8 px Val( 2p) 0.55732 71 B 8 px Ryd( 3p) 0.00173 72 B 8 py Val( 2p) 0.89312 73 B 8 py Ryd( 3p) 0.00459 74 B 8 pz Val( 2p) 1.04868 75 B 8 pz Ryd( 3p) 0.00750 76 B 8 dxy Ryd( 3d) 0.00074 77 B 8 dxz Ryd( 3d) 0.00073 78 B 8 dyz Ryd( 3d) 0.00082 79 B 8 dx2y2 Ryd( 3d) 0.00067 80 B 8 dz2 Ryd( 3d) 0.00037 81 B 9 S Cor( 1S) 1.99865 82 B 9 S Val( 2S) 0.71243 83 B 9 S Ryd( 3S) 0.00505 84 B 9 S Ryd( 4S) 0.00005 85 B 9 px Val( 2p) 0.81420 86 B 9 px Ryd( 3p) 0.00177 87 B 9 py Val( 2p) 0.81420 88 B 9 py Ryd( 3p) 0.00177 89 B 9 pz Val( 2p) 0.96276 90 B 9 pz Ryd( 3p) 0.00776 91 B 9 dxy Ryd( 3d) 0.00034 92 B 9 dxz Ryd( 3d) 0.00084 93 B 9 dyz Ryd( 3d) 0.00084 94 B 9 dx2y2 Ryd( 3d) 0.00038 95 B 9 dz2 Ryd( 3d) 0.00091 96 B 10 S Cor( 1S) 1.99868 97 B 10 S Val( 2S) 0.71363 98 B 10 S Ryd( 3S) 0.00530 99 B 10 S Ryd( 4S) 0.00005 100 B 10 px Val( 2p) 0.89312 101 B 10 px Ryd( 3p) 0.00459 102 B 10 py Val( 2p) 0.55732 103 B 10 py Ryd( 3p) 0.00173 104 B 10 pz Val( 2p) 1.04869 105 B 10 pz Ryd( 3p) 0.00750 106 B 10 dxy Ryd( 3d) 0.00074 107 B 10 dxz Ryd( 3d) 0.00082 108 B 10 dyz Ryd( 3d) 0.00073 109 B 10 dx2y2 Ryd( 3d) 0.00067 110 B 10 dz2 Ryd( 3d) 0.00037 111 H 11 S Val( 1S) 1.07088 112 H 11 S Ryd( 2S) 0.00068 113 H 11 px Ryd( 2p) 0.00029 114 H 11 py Ryd( 2p) 0.00005 115 H 11 pz Ryd( 2p) 0.00018 116 H 12 S Val( 1S) 1.07088 117 H 12 S Ryd( 2S) 0.00068 118 H 12 px Ryd( 2p) 0.00029 119 H 12 py Ryd( 2p) 0.00005 120 H 12 pz Ryd( 2p) 0.00018 WARNING: 1 low occupancy (<1.9990e) core orbital found on B 5 1 low occupancy (<1.9990e) core orbital found on B 6 1 low occupancy (<1.9990e) core orbital found on B 7 1 low occupancy (<1.9990e) core orbital found on B 8 1 low occupancy (<1.9990e) core orbital found on B 9 1 low occupancy (<1.9990e) core orbital found on B 10 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.06600 0.00000 1.06504 0.00096 1.06600 H 2 -0.07208 0.00000 1.07088 0.00120 1.07208 H 3 -0.06600 0.00000 1.06504 0.00096 1.06600 H 4 -0.07208 0.00000 1.07088 0.00120 1.07208 B 5 -0.23394 1.99868 3.21276 0.02249 5.23394 B 6 -0.32196 1.99865 3.30359 0.01972 5.32196 B 7 -0.23394 1.99868 3.21276 0.02249 5.23394 B 8 -0.23394 1.99868 3.21276 0.02249 5.23394 B 9 -0.32196 1.99865 3.30359 0.01972 5.32196 B 10 -0.23394 1.99868 3.21276 0.02249 5.23394 H 11 -0.07208 0.00000 1.07088 0.00120 1.07208 H 12 -0.07208 0.00000 1.07088 0.00120 1.07208 ======================================================================= * Total * -2.00000 11.99204 25.87182 0.13615 38.00000 Natural Population -------------------------------------------------------- Core 11.99204 ( 99.9336% of 12) Valence 25.87182 ( 99.5070% of 26) Natural Minimal Basis 37.86385 ( 99.6417% of 38) Natural Rydberg Basis 0.13615 ( 0.3583% of 38) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.07) H 2 1S( 1.07) H 3 1S( 1.07) H 4 1S( 1.07) B 5 [core]2S( 0.71)2p( 2.50)3S( 0.01)3p( 0.01) B 6 [core]2S( 0.71)2p( 2.59)3S( 0.01)3p( 0.01) B 7 [core]2S( 0.71)2p( 2.50)3S( 0.01)3p( 0.01) B 8 [core]2S( 0.71)2p( 2.50)3S( 0.01)3p( 0.01) B 9 [core]2S( 0.71)2p( 2.59)3S( 0.01)3p( 0.01) B 10 [core]2S( 0.71)2p( 2.50)3S( 0.01)3p( 0.01) H 11 1S( 1.07) H 12 1S( 1.07) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.53344 0.36983 2 H 1 S Ryd( 2S) 0.00025 1.09768 3 H 1 px Ryd( 2p) 0.00002 2.67562 4 H 1 py Ryd( 2p) 0.00002 2.67562 5 H 1 pz Ryd( 2p) 0.00017 3.36070 6 H 2 S Val( 1S) 0.52419 0.35778 7 H 2 S Ryd( 2S) 0.00035 1.05969 8 H 2 px Ryd( 2p) 0.00003 2.72071 9 H 2 py Ryd( 2p) 0.00013 3.28316 10 H 2 pz Ryd( 2p) 0.00015 2.66399 11 H 3 S Val( 1S) 0.53344 0.36983 12 H 3 S Ryd( 2S) 0.00025 1.09768 13 H 3 px Ryd( 2p) 0.00002 2.67562 14 H 3 py Ryd( 2p) 0.00002 2.67562 15 H 3 pz Ryd( 2p) 0.00017 3.36070 16 H 4 S Val( 1S) 0.52419 0.35778 17 H 4 S Ryd( 2S) 0.00035 1.05969 18 H 4 px Ryd( 2p) 0.00003 2.72070 19 H 4 py Ryd( 2p) 0.00013 3.28317 20 H 4 pz Ryd( 2p) 0.00015 2.66399 21 B 5 S Cor( 1S) 0.99935 -6.23585 22 B 5 S Val( 2S) 0.36656 0.33460 23 B 5 S Ryd( 3S) 0.00260 1.64412 24 B 5 S Ryd( 4S) 0.00002 3.92420 25 B 5 px Val( 2p) 0.46223 0.46240 26 B 5 px Ryd( 3p) 0.00244 1.12654 27 B 5 py Val( 2p) 0.40095 0.36590 28 B 5 py Ryd( 3p) 0.00133 0.90417 29 B 5 pz Val( 2p) 0.66363 0.34963 30 B 5 pz Ryd( 3p) 0.00639 0.88346 31 B 5 dxy Ryd( 3d) 0.00043 2.24050 32 B 5 dxz Ryd( 3d) 0.00036 2.16663 33 B 5 dyz Ryd( 3d) 0.00036 1.80949 34 B 5 dx2y2 Ryd( 3d) 0.00033 2.32701 35 B 5 dz2 Ryd( 3d) 0.00017 2.18107 36 B 6 S Cor( 1S) 0.99934 -6.21681 37 B 6 S Val( 2S) 0.34761 0.38076 38 B 6 S Ryd( 3S) 0.00241 1.77202 39 B 6 S Ryd( 4S) 0.00002 3.96803 40 B 6 px Val( 2p) 0.38415 0.39257 41 B 6 px Ryd( 3p) 0.00097 0.90337 42 B 6 py Val( 2p) 0.38415 0.39257 43 B 6 py Ryd( 3p) 0.00097 0.90337 44 B 6 pz Val( 2p) 0.47684 0.46894 45 B 6 pz Ryd( 3p) 0.00382 1.18318 46 B 6 dxy Ryd( 3d) 0.00032 1.94091 47 B 6 dxz Ryd( 3d) 0.00035 2.22732 48 B 6 dyz Ryd( 3d) 0.00035 2.22732 49 B 6 dx2y2 Ryd( 3d) 0.00033 2.05704 50 B 6 dz2 Ryd( 3d) 0.00044 2.48665 51 B 7 S Cor( 1S) 0.99935 -6.23585 52 B 7 S Val( 2S) 0.36656 0.33460 53 B 7 S Ryd( 3S) 0.00260 1.64413 54 B 7 S Ryd( 4S) 0.00002 3.92420 55 B 7 px Val( 2p) 0.40095 0.36590 56 B 7 px Ryd( 3p) 0.00133 0.90417 57 B 7 py Val( 2p) 0.46223 0.46240 58 B 7 py Ryd( 3p) 0.00244 1.12654 59 B 7 pz Val( 2p) 0.66363 0.34963 60 B 7 pz Ryd( 3p) 0.00639 0.88346 61 B 7 dxy Ryd( 3d) 0.00043 2.24049 62 B 7 dxz Ryd( 3d) 0.00036 1.80950 63 B 7 dyz Ryd( 3d) 0.00036 2.16663 64 B 7 dx2y2 Ryd( 3d) 0.00033 2.32701 65 B 7 dz2 Ryd( 3d) 0.00017 2.18107 66 B 8 S Cor( 1S) 0.99935 -6.23585 67 B 8 S Val( 2S) 0.36656 0.33460 68 B 8 S Ryd( 3S) 0.00260 1.64413 69 B 8 S Ryd( 4S) 0.00002 3.92420 70 B 8 px Val( 2p) 0.40095 0.36590 71 B 8 px Ryd( 3p) 0.00133 0.90417 72 B 8 py Val( 2p) 0.46223 0.46240 73 B 8 py Ryd( 3p) 0.00244 1.12654 74 B 8 pz Val( 2p) 0.66363 0.34963 75 B 8 pz Ryd( 3p) 0.00639 0.88346 76 B 8 dxy Ryd( 3d) 0.00043 2.24050 77 B 8 dxz Ryd( 3d) 0.00036 1.80950 78 B 8 dyz Ryd( 3d) 0.00036 2.16663 79 B 8 dx2y2 Ryd( 3d) 0.00033 2.32700 80 B 8 dz2 Ryd( 3d) 0.00017 2.18107 81 B 9 S Cor( 1S) 0.99934 -6.21682 82 B 9 S Val( 2S) 0.34761 0.38076 83 B 9 S Ryd( 3S) 0.00241 1.77202 84 B 9 S Ryd( 4S) 0.00002 3.96803 85 B 9 px Val( 2p) 0.38415 0.39257 86 B 9 px Ryd( 3p) 0.00097 0.90337 87 B 9 py Val( 2p) 0.38415 0.39257 88 B 9 py Ryd( 3p) 0.00097 0.90337 89 B 9 pz Val( 2p) 0.47684 0.46894 90 B 9 pz Ryd( 3p) 0.00382 1.18318 91 B 9 dxy Ryd( 3d) 0.00032 1.94091 92 B 9 dxz Ryd( 3d) 0.00035 2.22732 93 B 9 dyz Ryd( 3d) 0.00035 2.22732 94 B 9 dx2y2 Ryd( 3d) 0.00033 2.05704 95 B 9 dz2 Ryd( 3d) 0.00044 2.48665 96 B 10 S Cor( 1S) 0.99935 -6.23585 97 B 10 S Val( 2S) 0.36656 0.33460 98 B 10 S Ryd( 3S) 0.00260 1.64412 99 B 10 S Ryd( 4S) 0.00002 3.92420 100 B 10 px Val( 2p) 0.46223 0.46240 101 B 10 px Ryd( 3p) 0.00244 1.12654 102 B 10 py Val( 2p) 0.40095 0.36590 103 B 10 py Ryd( 3p) 0.00133 0.90417 104 B 10 pz Val( 2p) 0.66363 0.34963 105 B 10 pz Ryd( 3p) 0.00639 0.88346 106 B 10 dxy Ryd( 3d) 0.00043 2.24050 107 B 10 dxz Ryd( 3d) 0.00036 2.16663 108 B 10 dyz Ryd( 3d) 0.00036 1.80949 109 B 10 dx2y2 Ryd( 3d) 0.00033 2.32701 110 B 10 dz2 Ryd( 3d) 0.00017 2.18107 111 H 11 S Val( 1S) 0.52419 0.35778 112 H 11 S Ryd( 2S) 0.00035 1.05968 113 H 11 px Ryd( 2p) 0.00013 3.28316 114 H 11 py Ryd( 2p) 0.00003 2.72070 115 H 11 pz Ryd( 2p) 0.00015 2.66399 116 H 12 S Val( 1S) 0.52419 0.35778 117 H 12 S Ryd( 2S) 0.00035 1.05969 118 H 12 px Ryd( 2p) 0.00013 3.28316 119 H 12 py Ryd( 2p) 0.00003 2.72070 120 H 12 pz Ryd( 2p) 0.00015 2.66399 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.03390 0.00000 0.53344 0.00046 0.53390 H 2 -0.02485 0.00000 0.52419 0.00066 0.52485 H 3 -0.03390 0.00000 0.53344 0.00046 0.53390 H 4 -0.02485 0.00000 0.52419 0.00066 0.52485 B 5 -0.40717 0.99935 1.89337 0.01445 2.90717 B 6 -0.10207 0.99934 1.59275 0.00998 2.60207 B 7 -0.40716 0.99935 1.89337 0.01444 2.90716 B 8 -0.40716 0.99935 1.89337 0.01444 2.90716 B 9 -0.10207 0.99934 1.59275 0.00998 2.60207 B 10 -0.40717 0.99935 1.89337 0.01444 2.90717 H 11 -0.02485 0.00000 0.52419 0.00066 0.52485 H 12 -0.02485 0.00000 0.52419 0.00066 0.52485 ======================================================================= * Total * -2.00000 5.99609 13.92260 0.08131 20.00000 Natural Population -------------------------------------------------------- Core 5.99609 ( 99.9348% of 6) Valence 13.92260 ( 99.4471% of 14) Natural Minimal Basis 19.91869 ( 99.5934% of 20) Natural Rydberg Basis 0.08131 ( 0.4066% of 20) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.53) H 2 1S( 0.52) H 3 1S( 0.53) H 4 1S( 0.52) B 5 [core]2S( 0.37)2p( 1.53)3p( 0.01) B 6 [core]2S( 0.35)2p( 1.25)3p( 0.01) B 7 [core]2S( 0.37)2p( 1.53)3p( 0.01) B 8 [core]2S( 0.37)2p( 1.53)3p( 0.01) B 9 [core]2S( 0.35)2p( 1.25)3p( 0.01) B 10 [core]2S( 0.37)2p( 1.53)3p( 0.01) H 11 1S( 0.52) H 12 1S( 0.52) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 16.21448 3.78552 6 6 0 8 8 10 0.17 2(2) 0.90 16.21448 3.78552 6 6 0 8 8 10 0.17 3(1) 0.80 17.94453 2.05547 6 14 0 0 8 4 0.16 4(2) 0.80 17.38055 2.61945 6 12 0 2 3 6 0.17 5(3) 0.80 17.94453 2.05547 6 14 0 0 8 4 0.16 The hybrids on atom 5 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.200 to 0.250 and the NBO search repeated. The hybrids on atom 7 are linearly dependent. An eigenvalue ( 0.000000) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.250 to 0.300 and the NBO search repeated. 6(1) 0.70 18.24539 1.75461 6 14 0 0 0 7 0.17 The hybrids on atom 5 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.300 to 0.350 and the NBO search repeated. The hybrids on atom 5 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.350 to 0.400 and the NBO search repeated. 7(2) 0.70 18.47962 1.52038 6 14 0 0 0 6 0.17 8(3) 0.70 18.24539 1.75461 6 14 0 0 0 7 0.17 9(4) 0.70 18.47962 1.52038 6 14 0 0 0 6 0.17 10(1) 0.60 16.67421 3.32579 6 10 0 4 8 6 0.17 The hybrids on atom 6 are linearly dependent. An eigenvalue ( 0.000080) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.400 to 0.450 and the NBO search repeated. The hybrids on atom 6 are linearly dependent. An eigenvalue ( 0.000080) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.450 to 0.500 and the NBO search repeated. The hybrids on atom 6 are linearly dependent. An eigenvalue ( 0.000080) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.500 to 0.550 and the NBO search repeated. 11(2) 0.60 17.19242 2.80758 6 11 0 3 0 7 0.17 12(3) 0.60 17.15757 2.84243 6 10 0 4 2 6 0.17 13(4) 0.60 17.19242 2.80758 6 11 0 3 0 7 0.17 14(1) 0.50 14.46683 5.53317 6 5 0 9 0 13 0.24 15(2) 0.50 14.46683 5.53317 6 5 0 9 0 13 0.24 16(1) 0.70 18.47962 1.52038 6 14 0 0 0 6 0.17 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 5.99580 ( 99.930% of 6) Valence Lewis 12.48382 ( 89.170% of 14) ================== ============================ Total Lewis 18.47962 ( 92.398% of 20) ----------------------------------------------------- Valence non-Lewis 1.47904 ( 7.395% of 20) Rydberg non-Lewis 0.04134 ( 0.207% of 20) ================== ============================ Total non-Lewis 1.52038 ( 7.602% of 20) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99576) BD ( 1) H 1 - B 9 ( 52.93%) 0.7275* H 1 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0023 0.0000 0.0000 0.0171 ( 47.07%) 0.6861* B 9 s( 32.20%)p 2.10( 67.76%)d 0.00( 0.04%) -0.0004 0.5649 0.0531 0.0000 -0.0005 0.0000 0.0000 0.0000 -0.8231 -0.0112 0.0008 0.0000 0.0000 0.0012 0.0199 2. (0.99316) BD ( 1) H 2 - B 8 ( 52.45%) 0.7243* H 2 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0056 -0.0049 0.0155 0.0000 ( 47.55%) 0.6895* B 8 s( 40.44%)p 1.47( 59.53%)d 0.00( 0.03%) -0.0007 0.6339 0.0502 -0.0002 0.2340 0.0086 -0.7347 -0.0271 -0.0034 0.0001 -0.0086 0.0000 -0.0001 -0.0122 -0.0096 3. (0.99576) BD ( 1) H 3 - B 6 ( 52.93%) 0.7275* H 3 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0023 0.0000 0.0000 -0.0171 ( 47.07%) 0.6861* B 6 s( 32.20%)p 2.10( 67.76%)d 0.00( 0.04%) -0.0004 0.5649 0.0531 0.0000 0.0004 0.0000 0.0000 0.0000 0.8231 0.0112 -0.0008 0.0000 0.0000 -0.0012 0.0199 4. (0.99316) BD ( 1) H 4 - B 7 ( 52.45%) 0.7243* H 4 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0056 0.0049 -0.0155 0.0000 ( 47.55%) 0.6895* B 7 s( 40.44%)p 1.47( 59.53%)d 0.00( 0.03%) -0.0007 0.6339 0.0502 -0.0002 -0.2338 -0.0086 0.7347 0.0271 -0.0027 0.0000 -0.0086 -0.0001 0.0001 -0.0122 -0.0096 5. (0.75540) BD ( 1) B 5 - B 7 ( 50.01%) 0.7072* B 5 s( 28.64%)p 2.49( 71.30%)d 0.00( 0.07%) -0.0034 0.5338 -0.0377 0.0002 0.2041 -0.0550 0.8064 0.0179 0.1327 -0.0031 0.0227 0.0021 0.0005 -0.0107 -0.0071 ( 49.99%) 0.7070* B 7 s( 28.95%)p 2.45( 70.98%)d 0.00( 0.07%) -0.0034 0.5367 -0.0379 0.0002 -0.5364 -0.0463 -0.6337 0.0349 -0.1308 0.0025 0.0175 -0.0010 0.0021 -0.0178 -0.0072 6. (0.75540) BD ( 1) B 5 - B 8 ( 50.01%) 0.7072* B 5 s( 28.67%)p 2.49( 71.26%)d 0.00( 0.07%) -0.0034 0.5341 -0.0377 0.0002 0.6326 -0.0346 -0.5387 -0.0463 0.1375 -0.0038 -0.0176 0.0019 0.0009 0.0178 -0.0071 ( 49.99%) 0.7070* B 8 s( 28.86%)p 2.46( 71.07%)d 0.00( 0.07%) -0.0034 0.5359 -0.0378 0.0002 -0.8038 -0.0176 0.2064 -0.0552 -0.1364 0.0034 -0.0226 0.0003 -0.0022 0.0106 -0.0072 7. (0.87617) BD ( 1) B 5 - B 9 ( 69.45%) 0.8334* B 5 s( 2.26%)p43.31( 97.71%)d 0.02( 0.03%) -0.0012 -0.1498 0.0102 0.0000 -0.1130 0.0124 -0.0325 0.0042 0.9813 -0.0132 -0.0005 0.0174 0.0055 -0.0009 0.0023 ( 30.55%) 0.5527* B 9 s( 33.76%)p 1.96( 66.17%)d 0.00( 0.07%) 0.0001 -0.5803 0.0290 0.0000 0.6731 0.0220 0.2145 0.0070 -0.3979 0.0619 -0.0090 0.0189 0.0060 -0.0126 -0.0060 8. (0.99316) BD ( 1) B 5 - H 12 ( 47.55%) 0.6895* B 5 s( 40.44%)p 1.47( 59.53%)d 0.00( 0.03%) -0.0007 0.6339 0.0502 -0.0002 -0.7347 -0.0271 -0.2339 -0.0086 0.0044 -0.0003 0.0086 0.0000 0.0000 0.0122 -0.0096 ( 52.45%) 0.7243* H 12 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0056 0.0155 0.0049 0.0000 9. (0.87409) BD ( 1) B 6 - B 7 ( 30.24%) 0.5499* B 6 s( 33.79%)p 1.96( 66.15%)d 0.00( 0.07%) -0.0001 0.5805 -0.0290 0.0000 -0.2152 -0.0069 0.6729 0.0220 -0.3975 0.0620 -0.0090 0.0060 -0.0189 -0.0126 0.0060 ( 69.76%) 0.8352* B 7 s( 1.80%)p54.45( 98.16%)d 0.02( 0.03%) 0.0013 0.1340 -0.0092 0.0000 0.0201 -0.0042 -0.1055 0.0110 0.9848 -0.0128 -0.0001 0.0056 -0.0175 -0.0010 -0.0021 10. (0.87496) BD ( 1) B 6 - B 8 ( 30.37%) 0.5510* B 6 s( 33.78%)p 1.96( 66.16%)d 0.00( 0.07%) -0.0001 0.5805 -0.0290 0.0000 0.2135 0.0071 -0.6734 -0.0220 -0.3977 0.0620 -0.0089 -0.0060 0.0189 -0.0127 0.0060 ( 69.63%) 0.8345* B 8 s( 1.98%)p49.40( 97.98%)d 0.02( 0.03%) 0.0013 0.1405 -0.0096 0.0000 -0.0459 0.0030 0.1020 -0.0119 0.9834 -0.0130 -0.0009 -0.0055 0.0175 -0.0004 -0.0022 11. (0.75540) BD ( 1) B 7 - B 10 ( 50.01%) 0.7072* B 7 s( 28.81%)p 2.47( 71.12%)d 0.00( 0.07%) -0.0034 0.5354 -0.0378 0.0002 0.8084 0.0179 -0.2045 0.0552 -0.1121 -0.0002 -0.0227 -0.0011 0.0022 0.0107 -0.0071 ( 49.99%) 0.7070* B 10 s( 28.98%)p 2.45( 70.95%)d 0.00( 0.07%) -0.0034 0.5370 -0.0379 0.0002 -0.6348 0.0349 0.5393 0.0465 0.1109 0.0006 -0.0176 -0.0025 -0.0005 0.0179 -0.0072 12. (0.75540) BD ( 1) B 8 - B 10 ( 50.01%) 0.7072* B 8 s( 28.72%)p 2.48( 71.22%)d 0.00( 0.07%) -0.0034 0.5345 -0.0377 0.0002 0.5416 0.0465 0.6337 -0.0346 -0.1177 0.0008 0.0177 0.0004 -0.0023 -0.0179 -0.0071 ( 49.99%) 0.7070* B 10 s( 29.02%)p 2.44( 70.91%)d 0.00( 0.07%) -0.0034 0.5374 -0.0379 0.0002 -0.2067 0.0553 -0.8060 -0.0177 0.1158 -0.0001 0.0227 -0.0023 -0.0009 -0.0107 -0.0072 13. (0.87283) BD ( 1) B 9 - B 10 ( 30.05%) 0.5482* B 9 s( 33.80%)p 1.96( 66.13%)d 0.00( 0.07%) 0.0001 -0.5807 0.0290 0.0000 -0.6733 -0.0220 -0.2141 -0.0070 -0.3973 0.0620 -0.0090 -0.0189 -0.0060 -0.0127 -0.0059 ( 69.95%) 0.8364* B 10 s( 1.56%)p63.22( 98.41%)d 0.02( 0.03%) -0.0013 -0.1245 0.0086 0.0000 0.0944 -0.0105 0.0335 -0.0031 0.9868 -0.0125 -0.0005 -0.0177 -0.0056 -0.0005 0.0020 14. (0.99317) BD ( 1) B 10 - H 11 ( 47.55%) 0.6895* B 10 s( 40.44%)p 1.47( 59.53%)d 0.00( 0.03%) -0.0007 0.6339 0.0502 -0.0002 0.7347 0.0271 0.2339 0.0086 0.0017 0.0002 0.0086 -0.0001 0.0000 0.0122 -0.0096 ( 52.45%) 0.7243* H 11 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0056 -0.0155 -0.0049 0.0000 15. (0.99928) CR ( 1) B 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0039 -0.0002 0.0000 0.0021 -0.0003 0.0007 -0.0001 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 16. (0.99934) CR ( 1) B 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 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 17. (0.99928) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0039 -0.0002 0.0000 0.0007 -0.0001 -0.0022 0.0003 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 18. (0.99928) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0039 -0.0002 0.0000 -0.0006 0.0001 0.0022 -0.0003 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 19. (0.99934) CR ( 1) B 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 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 20. (0.99928) CR ( 1) B 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0040 -0.0002 0.0000 -0.0022 0.0003 -0.0007 0.0001 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 21. (0.38469) LP*( 1) B 6 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0008 0.0000 0.0000 0.9522 0.0225 0.3031 0.0072 -0.0011 0.0001 0.0000 -0.0280 -0.0089 0.0000 0.0000 22. (0.38470) LP*( 1) B 9 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0002 0.0000 0.0000 -0.3032 -0.0072 0.9522 0.0225 0.0003 0.0000 0.0000 -0.0089 0.0280 0.0000 0.0000 23. (0.00025) RY*( 1) H 1 s( 99.60%)p 0.00( 0.40%) -0.0012 0.9980 0.0000 0.0000 -0.0636 24. (0.00002) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 25. (0.00002) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 4) H 1 s( 0.43%)p99.99( 99.57%) 27. (0.00034) RY*( 1) H 2 s( 99.95%)p 0.00( 0.05%) -0.0052 0.9997 0.0069 -0.0216 0.0002 28. (0.00015) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 -0.0017 -0.0004 -1.0000 29. (0.00002) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 30. (0.00000) RY*( 4) H 2 s( 0.08%)p99.99( 99.92%) 31. (0.00025) RY*( 1) H 3 s( 99.60%)p 0.00( 0.40%) -0.0012 0.9980 0.0000 0.0000 0.0636 32. (0.00002) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 33. (0.00002) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 34. (0.00000) RY*( 4) H 3 s( 0.43%)p99.99( 99.57%) 35. (0.00034) RY*( 1) H 4 s( 99.95%)p 0.00( 0.05%) -0.0052 0.9997 -0.0069 0.0216 0.0005 36. (0.00015) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0005 -0.0017 -0.0004 -1.0000 37. (0.00002) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 38. (0.00000) RY*( 4) H 4 s( 0.08%)p99.99( 99.92%) 39. (0.00609) RY*( 1) B 5 s( 0.00%)p 1.00( 97.55%)d 0.03( 2.45%) 0.0000 0.0020 -0.0003 0.0000 0.0014 0.0001 0.0000 -0.0005 0.0109 0.9876 0.0003 0.1491 0.0475 0.0006 0.0006 40. (0.00064) RY*( 2) B 5 s( 7.95%)p11.41( 90.71%)d 0.17( 1.34%) 0.0000 0.0673 0.2304 0.1480 0.0358 0.9068 0.0114 0.2887 0.0000 0.0000 0.0400 -0.0003 0.0002 0.0565 -0.0930 41. (0.00041) RY*( 3) B 5 s( 0.00%)p 1.00( 98.14%)d 0.02( 1.86%) 0.0000 0.0000 0.0000 0.0000 0.0129 -0.3003 -0.0405 0.9431 0.0000 0.0005 -0.1109 0.0031 -0.0099 0.0786 0.0000 42. (0.00036) RY*( 4) B 5 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 0.0000 0.0001 0.0002 0.0000 0.0000 0.0034 0.0002 -0.0099 0.0000 0.0000 0.0005 0.3034 -0.9528 -0.0007 -0.0004 43. (0.00019) RY*( 5) B 5 s( 11.63%)p 0.05( 0.58%)d 7.55( 87.79%) 0.0000 0.0259 0.2514 -0.2289 0.0128 0.0716 0.0041 0.0228 0.0001 0.0002 -0.4801 0.0010 0.0005 -0.6776 0.4338 44. (0.00007) RY*( 6) B 5 s( 0.93%)p 0.68( 0.63%)d99.99( 98.44%) 45. (0.00006) RY*( 7) B 5 s( 0.00%)p 1.00( 2.48%)d39.26( 97.52%) 46. (0.00002) RY*( 8) B 5 s( 0.00%)p 1.00( 1.97%)d49.75( 98.03%) 47. (0.00001) RY*( 9) B 5 s( 87.37%)p 0.08( 7.07%)d 0.06( 5.56%) 48. (0.00000) RY*(10) B 5 s( 92.12%)p 0.01( 1.06%)d 0.07( 6.82%) 49. (0.00088) RY*( 1) B 6 s( 8.47%)p10.56( 89.44%)d 0.25( 2.09%) 0.0000 0.0718 0.2552 0.1199 -0.0001 0.0028 -0.0001 0.0020 -0.0551 -0.9441 -0.0681 0.0003 0.0001 -0.0961 0.0841 50. (0.00079) RY*( 2) B 6 s( 0.00%)p 1.00( 99.41%)d 0.01( 0.59%) 0.0000 0.0001 0.0002 0.0002 -0.0092 0.3023 0.0290 -0.9496 -0.0001 -0.0012 0.0006 0.0234 -0.0734 0.0016 0.0003 51. (0.00076) RY*( 3) B 6 s( 0.00%)p 1.00( 99.45%)d 0.01( 0.55%) 0.0000 0.0005 0.0007 0.0008 0.0204 -0.9500 0.0065 -0.3024 -0.0004 -0.0039 0.0040 -0.0701 -0.0223 0.0055 0.0015 52. (0.00051) RY*( 4) B 6 s( 0.55%)p 2.11( 1.16%)d99.99( 98.29%) 0.0000 0.0230 -0.0468 0.0527 -0.0002 0.0064 -0.0001 0.0040 -0.0144 -0.1066 0.5613 0.0010 0.0005 0.7922 0.2007 53. (0.00031) RY*( 5) B 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0003 0.0000 0.0000 0.8159 0.0004 -0.0006 -0.5781 0.0001 54. (0.00029) RY*( 6) B 6 s( 14.01%)p 0.01( 0.16%)d 6.13( 85.83%) 0.0000 0.0246 0.3295 -0.1760 0.0000 0.0003 0.0000 0.0002 -0.0154 -0.0368 0.1200 -0.0011 0.0000 0.1691 -0.9029 55. (0.00001) RY*( 7) B 6 s( 0.00%)p 1.00( 0.67%)d99.99( 99.33%) 56. (0.00002) RY*( 8) B 6 s( 83.39%)p 0.10( 8.68%)d 0.10( 7.93%) 57. (0.00001) RY*( 9) B 6 s( 0.00%)p 1.00( 0.63%)d99.99( 99.37%) 58. (0.00000) RY*(10) B 6 s( 93.82%)p 0.00( 0.42%)d 0.06( 5.76%) 59. (0.00612) RY*( 1) B 7 s( 0.00%)p 1.00( 97.55%)d 0.03( 2.45%) 0.0000 0.0005 0.0000 -0.0001 0.0017 0.0019 0.0002 0.0007 0.0098 0.9876 0.0000 0.0478 -0.1491 0.0007 -0.0006 60. (0.00064) RY*( 2) B 7 s( 7.95%)p11.41( 90.71%)d 0.17( 1.34%) 0.0000 0.0673 0.2304 0.1480 0.0114 0.2887 -0.0358 -0.9068 0.0000 0.0000 -0.0400 -0.0010 -0.0003 -0.0565 -0.0930 61. (0.00041) RY*( 3) B 7 s( 0.00%)p 1.00( 98.15%)d 0.02( 1.85%) 0.0000 0.0000 0.0000 0.0000 -0.0405 0.9432 -0.0129 0.3002 0.0001 -0.0019 0.1109 -0.0024 -0.0008 -0.0786 0.0000 62. (0.00036) RY*( 4) B 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0005 0.0007 0.0001 0.0001 0.0027 -0.0003 0.0000 -0.0002 -0.0003 0.0008 0.9529 0.3034 0.0008 -0.0015 63. (0.00019) RY*( 5) B 7 s( 11.63%)p 0.05( 0.58%)d 7.55( 87.79%) 0.0000 0.0259 0.2514 -0.2289 0.0041 0.0228 -0.0129 -0.0716 -0.0001 -0.0003 0.4801 -0.0005 -0.0003 0.6776 0.4338 64. (0.00007) RY*( 6) B 7 s( 0.93%)p 0.68( 0.63%)d99.99( 98.44%) 65. (0.00006) RY*( 7) B 7 s( 0.00%)p 1.00( 2.49%)d39.21( 97.51%) 66. (0.00002) RY*( 8) B 7 s( 0.00%)p 1.00( 1.97%)d49.75( 98.03%) 67. (0.00001) RY*( 9) B 7 s( 87.37%)p 0.08( 7.07%)d 0.06( 5.56%) 68. (0.00000) RY*(10) B 7 s( 92.12%)p 0.01( 1.06%)d 0.07( 6.82%) 69. (0.00610) RY*( 1) B 8 s( 0.00%)p 1.00( 97.55%)d 0.03( 2.45%) 0.0000 0.0005 -0.0001 0.0000 -0.0017 -0.0020 -0.0002 -0.0006 -0.0103 -0.9876 -0.0007 0.0472 -0.1493 -0.0003 0.0006 70. (0.00064) RY*( 2) B 8 s( 7.95%)p11.41( 90.71%)d 0.17( 1.34%) 0.0000 0.0673 0.2304 0.1480 -0.0114 -0.2887 0.0358 0.9068 0.0000 0.0000 -0.0400 -0.0010 -0.0003 -0.0565 -0.0930 71. (0.00041) RY*( 3) B 8 s( 0.00%)p 1.00( 98.15%)d 0.02( 1.85%) 0.0000 0.0000 0.0000 0.0000 -0.0405 0.9432 -0.0129 0.3002 0.0001 -0.0019 -0.1109 0.0026 0.0009 0.0786 0.0000 72. (0.00036) RY*( 4) B 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0004 0.0007 0.0001 -0.0001 -0.0029 0.0003 -0.0001 -0.0001 -0.0003 0.0008 0.9529 0.3033 0.0008 -0.0015 73. (0.00019) RY*( 5) B 8 s( 11.63%)p 0.05( 0.58%)d 7.55( 87.79%) 0.0000 0.0259 0.2514 -0.2289 -0.0041 -0.0228 0.0129 0.0716 -0.0001 -0.0002 0.4801 -0.0004 -0.0005 0.6776 0.4338 74. (0.00007) RY*( 6) B 8 s( 0.93%)p 0.68( 0.63%)d99.99( 98.44%) 75. (0.00006) RY*( 7) B 8 s( 0.00%)p 1.00( 2.49%)d39.23( 97.51%) 76. (0.00002) RY*( 8) B 8 s( 0.00%)p 1.00( 1.97%)d49.75( 98.03%) 77. (0.00001) RY*( 9) B 8 s( 87.37%)p 0.08( 7.07%)d 0.06( 5.56%) 78. (0.00000) RY*(10) B 8 s( 92.12%)p 0.01( 1.06%)d 0.07( 6.82%) 79. (0.00088) RY*( 1) B 9 s( 8.47%)p10.56( 89.44%)d 0.25( 2.10%) 0.0000 0.0718 0.2552 0.1199 0.0000 0.0035 0.0000 0.0020 0.0551 0.9441 0.0682 -0.0001 -0.0001 0.0962 0.0840 80. (0.00079) RY*( 2) B 9 s( 0.00%)p 1.00( 99.40%)d 0.01( 0.60%) 0.0000 0.0005 0.0008 0.0007 0.0290 -0.9496 0.0092 -0.3024 0.0003 0.0046 -0.0039 0.0734 0.0234 -0.0054 0.0013 81. (0.00076) RY*( 3) B 9 s( 0.00%)p 1.00( 99.46%)d 0.01( 0.54%) 0.0000 0.0001 0.0002 0.0002 -0.0065 0.3025 0.0204 -0.9501 0.0001 0.0010 -0.0007 -0.0223 0.0701 -0.0016 0.0004 82. (0.00051) RY*( 4) B 9 s( 0.55%)p 2.12( 1.16%)d99.99( 98.29%) 0.0000 0.0230 -0.0468 0.0527 -0.0002 0.0063 -0.0001 0.0040 0.0145 0.1067 -0.5613 -0.0005 -0.0004 -0.7922 0.2008 83. (0.00031) RY*( 5) B 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0003 0.0000 0.0000 0.8160 0.0004 -0.0006 -0.5781 0.0000 84. (0.00029) RY*( 6) B 9 s( 14.01%)p 0.01( 0.16%)d 6.12( 85.83%) 0.0000 0.0246 0.3295 -0.1760 0.0000 0.0004 0.0000 0.0002 0.0154 0.0368 -0.1198 -0.0012 -0.0001 -0.1692 -0.9029 85. (0.00001) RY*( 7) B 9 s( 0.00%)p 1.00( 0.63%)d99.99( 99.37%) 86. (0.00002) RY*( 8) B 9 s( 83.39%)p 0.10( 8.68%)d 0.10( 7.93%) 87. (0.00001) RY*( 9) B 9 s( 0.00%)p 1.00( 0.67%)d99.99( 99.33%) 88. (0.00000) RY*(10) B 9 s( 93.82%)p 0.00( 0.42%)d 0.06( 5.76%) 89. (0.00613) RY*( 1) B 10 s( 0.00%)p 1.00( 97.55%)d 0.03( 2.45%) 0.0000 0.0020 -0.0001 -0.0001 -0.0014 0.0000 0.0000 0.0006 -0.0092 -0.9876 -0.0004 0.1493 0.0474 -0.0003 -0.0007 90. (0.00064) RY*( 2) B 10 s( 7.95%)p11.41( 90.71%)d 0.17( 1.34%) 0.0000 0.0673 0.2304 0.1480 -0.0358 -0.9068 -0.0114 -0.2887 0.0000 0.0000 0.0400 -0.0003 0.0002 0.0565 -0.0930 91. (0.00041) RY*( 3) B 10 s( 0.00%)p 1.00( 98.14%)d 0.02( 1.86%) 0.0000 0.0000 0.0000 0.0000 0.0129 -0.3003 -0.0405 0.9431 0.0000 0.0005 0.1110 -0.0030 0.0096 -0.0786 0.0000 92. (0.00036) RY*( 4) B 10 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 0.0000 0.0001 0.0002 0.0000 0.0000 -0.0033 -0.0001 0.0095 0.0000 0.0001 0.0004 0.3034 -0.9528 -0.0007 -0.0004 93. (0.00019) RY*( 5) B 10 s( 11.63%)p 0.05( 0.58%)d 7.55( 87.79%) 0.0000 0.0259 0.2515 -0.2289 -0.0129 -0.0717 -0.0041 -0.0228 0.0001 0.0003 -0.4801 0.0008 0.0004 -0.6776 0.4338 94. (0.00007) RY*( 6) B 10 s( 0.93%)p 0.68( 0.63%)d99.99( 98.44%) 95. (0.00006) RY*( 7) B 10 s( 0.00%)p 1.00( 2.49%)d39.16( 97.51%) 96. (0.00002) RY*( 8) B 10 s( 0.00%)p 1.00( 1.97%)d49.75( 98.03%) 97. (0.00001) RY*( 9) B 10 s( 87.37%)p 0.08( 7.07%)d 0.06( 5.56%) 98. (0.00000) RY*(10) B 10 s( 92.12%)p 0.01( 1.06%)d 0.07( 6.82%) 99. (0.00034) RY*( 1) H 11 s( 99.95%)p 0.00( 0.05%) -0.0052 0.9997 0.0216 0.0069 -0.0007 100. (0.00015) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0007 0.0007 -0.0003 1.0000 101. (0.00002) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 102. (0.00000) RY*( 4) H 11 s( 0.08%)p99.99( 99.92%) 103. (0.00034) RY*( 1) H 12 s( 99.95%)p 0.00( 0.05%) -0.0052 0.9997 -0.0216 -0.0069 0.0001 104. (0.00015) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0007 -0.0003 1.0000 105. (0.00002) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 106. (0.00000) RY*( 4) H 12 s( 0.08%)p99.99( 99.92%) 107. (0.01386) BD*( 1) H 1 - B 9 ( 47.07%) 0.6861* H 1 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0023 0.0000 0.0000 -0.0171 ( 52.93%) -0.7275* B 9 s( 32.20%)p 2.10( 67.76%)d 0.00( 0.04%) 0.0004 -0.5649 -0.0531 0.0000 0.0005 0.0000 0.0000 0.0000 0.8231 0.0112 -0.0008 0.0000 0.0000 -0.0012 -0.0199 108. (0.00710) BD*( 1) H 2 - B 8 ( 47.55%) 0.6895* H 2 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0056 0.0049 -0.0155 0.0000 ( 52.45%) -0.7243* B 8 s( 40.44%)p 1.47( 59.53%)d 0.00( 0.03%) 0.0007 -0.6339 -0.0502 0.0002 -0.2340 -0.0086 0.7347 0.0271 0.0034 -0.0001 0.0086 0.0000 0.0001 0.0122 0.0096 109. (0.01386) BD*( 1) H 3 - B 6 ( 47.07%) 0.6861* H 3 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0023 0.0000 0.0000 0.0171 ( 52.93%) -0.7275* B 6 s( 32.20%)p 2.10( 67.76%)d 0.00( 0.04%) 0.0004 -0.5649 -0.0531 0.0000 -0.0004 0.0000 0.0000 0.0000 -0.8231 -0.0112 0.0008 0.0000 0.0000 0.0012 -0.0199 110. (0.00710) BD*( 1) H 4 - B 7 ( 47.55%) 0.6895* H 4 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0056 -0.0049 0.0155 0.0000 ( 52.45%) -0.7243* B 7 s( 40.44%)p 1.47( 59.53%)d 0.00( 0.03%) 0.0007 -0.6339 -0.0502 0.0002 0.2338 0.0086 -0.7347 -0.0271 0.0027 0.0000 0.0086 0.0001 -0.0001 0.0122 0.0096 111. (0.01493) BD*( 1) B 5 - B 7 ( 49.99%) 0.7070* B 5 s( 28.64%)p 2.49( 71.30%)d 0.00( 0.07%) 0.0034 -0.5338 0.0377 -0.0002 -0.2041 0.0550 -0.8064 -0.0179 -0.1327 0.0031 -0.0227 -0.0021 -0.0005 0.0107 0.0071 ( 50.01%) -0.7072* B 7 s( 28.95%)p 2.45( 70.98%)d 0.00( 0.07%) 0.0034 -0.5367 0.0379 -0.0002 0.5364 0.0463 0.6337 -0.0349 0.1308 -0.0025 -0.0175 0.0010 -0.0021 0.0178 0.0072 112. (0.01577) BD*( 1) B 5 - B 8 ( 49.99%) 0.7070* B 5 s( 28.67%)p 2.49( 71.26%)d 0.00( 0.07%) 0.0034 -0.5341 0.0377 -0.0002 -0.6326 0.0346 0.5387 0.0463 -0.1375 0.0038 0.0176 -0.0019 -0.0009 -0.0178 0.0071 ( 50.01%) -0.7072* B 8 s( 28.86%)p 2.46( 71.07%)d 0.00( 0.07%) 0.0034 -0.5359 0.0378 -0.0002 0.8038 0.0176 -0.2064 0.0552 0.1364 -0.0034 0.0226 -0.0003 0.0022 -0.0106 0.0072 113. (0.14624) BD*( 1) B 5 - B 9 ( 30.55%) 0.5527* B 5 s( 2.26%)p43.31( 97.71%)d 0.02( 0.03%) 0.0012 0.1498 -0.0102 0.0000 0.1130 -0.0124 0.0325 -0.0042 -0.9813 0.0132 0.0005 -0.0174 -0.0055 0.0009 -0.0023 ( 69.45%) -0.8334* B 9 s( 33.76%)p 1.96( 66.17%)d 0.00( 0.07%) -0.0001 0.5803 -0.0290 0.0000 -0.6731 -0.0220 -0.2145 -0.0070 0.3979 -0.0619 0.0090 -0.0189 -0.0060 0.0126 0.0060 114. (0.00710) BD*( 1) B 5 - H 12 ( 52.45%) 0.7243* B 5 s( 40.44%)p 1.47( 59.53%)d 0.00( 0.03%) -0.0007 0.6339 0.0502 -0.0002 -0.7347 -0.0271 -0.2339 -0.0086 0.0044 -0.0003 0.0086 0.0000 0.0000 0.0122 -0.0096 ( 47.55%) -0.6895* H 12 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0056 0.0155 0.0049 0.0000 115. (0.15039) BD*( 1) B 6 - B 7 ( 69.76%) 0.8352* B 6 s( 33.79%)p 1.96( 66.15%)d 0.00( 0.07%) -0.0001 0.5805 -0.0290 0.0000 -0.2152 -0.0069 0.6729 0.0220 -0.3975 0.0620 -0.0090 0.0060 -0.0189 -0.0126 0.0060 ( 30.24%) -0.5499* B 7 s( 1.80%)p54.45( 98.16%)d 0.02( 0.03%) 0.0013 0.1340 -0.0092 0.0000 0.0201 -0.0042 -0.1055 0.0110 0.9848 -0.0128 -0.0001 0.0056 -0.0175 -0.0010 -0.0021 116. (0.14868) BD*( 1) B 6 - B 8 ( 69.63%) 0.8345* B 6 s( 33.78%)p 1.96( 66.16%)d 0.00( 0.07%) -0.0001 0.5805 -0.0290 0.0000 0.2135 0.0071 -0.6734 -0.0220 -0.3977 0.0620 -0.0089 -0.0060 0.0189 -0.0127 0.0060 ( 30.37%) -0.5510* B 8 s( 1.98%)p49.40( 97.98%)d 0.02( 0.03%) 0.0013 0.1405 -0.0096 0.0000 -0.0459 0.0030 0.1020 -0.0119 0.9834 -0.0130 -0.0009 -0.0055 0.0175 -0.0004 -0.0022 117. (0.01198) BD*( 1) B 7 - B 10 ( 49.99%) 0.7070* B 7 s( 28.81%)p 2.47( 71.12%)d 0.00( 0.07%) 0.0034 -0.5354 0.0378 -0.0002 -0.8084 -0.0179 0.2045 -0.0552 0.1121 0.0002 0.0227 0.0011 -0.0022 -0.0107 0.0071 ( 50.01%) -0.7072* B 10 s( 28.98%)p 2.45( 70.95%)d 0.00( 0.07%) 0.0034 -0.5370 0.0379 -0.0002 0.6348 -0.0349 -0.5393 -0.0465 -0.1109 -0.0006 0.0176 0.0025 0.0005 -0.0179 0.0072 118. (0.01269) BD*( 1) B 8 - B 10 ( 49.99%) 0.7070* B 8 s( 28.72%)p 2.48( 71.22%)d 0.00( 0.07%) 0.0034 -0.5345 0.0377 -0.0002 -0.5416 -0.0465 -0.6337 0.0346 0.1177 -0.0008 -0.0177 -0.0004 0.0023 0.0179 0.0071 ( 50.01%) -0.7072* B 10 s( 29.02%)p 2.44( 70.91%)d 0.00( 0.07%) 0.0034 -0.5374 0.0379 -0.0002 0.2067 -0.0553 0.8060 0.0177 -0.1158 0.0001 -0.0227 0.0023 0.0009 0.0107 0.0072 119. (0.15287) BD*( 1) B 9 - B 10 ( 69.95%) 0.8364* B 9 s( 33.80%)p 1.96( 66.13%)d 0.00( 0.07%) 0.0001 -0.5807 0.0290 0.0000 -0.6733 -0.0220 -0.2141 -0.0070 -0.3973 0.0620 -0.0090 -0.0189 -0.0060 -0.0127 -0.0059 ( 30.05%) -0.5482* B 10 s( 1.56%)p63.22( 98.41%)d 0.02( 0.03%) -0.0013 -0.1245 0.0086 0.0000 0.0944 -0.0105 0.0335 -0.0031 0.9868 -0.0125 -0.0005 -0.0177 -0.0056 -0.0005 0.0020 120. (0.00710) BD*( 1) B 10 - H 11 ( 52.45%) 0.7243* B 10 s( 40.44%)p 1.47( 59.53%)d 0.00( 0.03%) -0.0007 0.6339 0.0502 -0.0002 0.7347 0.0271 0.2339 0.0086 0.0017 0.0002 0.0086 -0.0001 0.0000 0.0122 -0.0096 ( 47.55%) -0.6895* H 11 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0056 -0.0155 -0.0049 0.0000 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 ======================================================================================== 5. BD ( 1) B 5 - B 7 90.0 62.7 81.2 79.8 19.2 98.7 225.8 19.0 6. BD ( 1) B 5 - B 8 90.0 332.7 80.9 315.6 19.3 99.0 169.6 19.1 7. BD ( 1) B 5 - B 9 133.2 17.7 173.8 15.8 40.7 65.3 197.7 18.5 9. BD ( 1) B 6 - B 7 133.1 107.7 114.7 107.7 18.4 5.6 279.5 41.3 10. BD ( 1) B 6 - B 8 133.2 287.6 114.7 287.6 18.4 5.9 115.4 41.0 11. BD ( 1) B 7 - B 10 90.0 332.7 97.6 349.8 18.7 82.4 135.7 18.5 12. BD ( 1) B 8 - B 10 90.0 62.7 97.9 45.5 18.8 82.1 259.6 18.6 13. BD ( 1) B 9 - B 10 46.9 17.7 65.3 17.6 18.4 174.8 199.9 41.7 21. LP*( 1) B 6 -- -- 90.1 17.7 -- -- -- -- 22. LP*( 1) B 9 -- -- 90.0 107.7 -- -- -- -- 113. BD*( 1) B 5 - B 9 133.2 17.7 173.8 15.8 40.7 65.3 197.7 18.5 115. BD*( 1) B 6 - B 7 133.1 107.7 114.7 107.7 18.4 5.6 279.5 41.3 116. BD*( 1) B 6 - B 8 133.2 287.6 114.7 287.6 18.4 5.9 115.4 41.0 119. BD*( 1) B 9 - B 10 46.9 17.7 65.3 17.6 18.4 174.8 199.9 41.7 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - B 9 /109. BD*( 1) H 3 - B 6 0.32 0.84 0.021 2. BD ( 1) H 2 - B 8 / 22. LP*( 1) B 9 2.53 0.45 0.054 2. BD ( 1) H 2 - B 8 / 79. RY*( 1) B 9 0.29 1.54 0.027 2. BD ( 1) H 2 - B 8 /110. BD*( 1) H 4 - B 7 0.28 0.86 0.020 2. BD ( 1) H 2 - B 8 /112. BD*( 1) B 5 - B 8 0.49 0.71 0.024 2. BD ( 1) H 2 - B 8 /116. BD*( 1) B 6 - B 8 1.68 0.65 0.045 2. BD ( 1) H 2 - B 8 /118. BD*( 1) B 8 - B 10 0.49 0.72 0.024 3. BD ( 1) H 3 - B 6 /107. BD*( 1) H 1 - B 9 0.32 0.84 0.021 4. BD ( 1) H 4 - B 7 / 22. LP*( 1) B 9 2.53 0.45 0.054 4. BD ( 1) H 4 - B 7 / 79. RY*( 1) B 9 0.30 1.54 0.027 4. BD ( 1) H 4 - B 7 /108. BD*( 1) H 2 - B 8 0.28 0.86 0.020 4. BD ( 1) H 4 - B 7 /111. BD*( 1) B 5 - B 7 0.49 0.71 0.024 4. BD ( 1) H 4 - B 7 /115. BD*( 1) B 6 - B 7 1.70 0.65 0.045 4. BD ( 1) H 4 - B 7 /117. BD*( 1) B 7 - B 10 0.49 0.72 0.024 5. BD ( 1) B 5 - B 7 / 21. LP*( 1) B 6 21.82 0.30 0.110 5. BD ( 1) B 5 - B 7 / 22. LP*( 1) B 9 22.07 0.30 0.110 5. BD ( 1) B 5 - B 7 /107. BD*( 1) H 1 - B 9 4.71 0.71 0.083 5. BD ( 1) B 5 - B 7 /109. BD*( 1) H 3 - B 6 4.70 0.71 0.083 5. BD ( 1) B 5 - B 7 /113. BD*( 1) B 5 - B 9 33.66 0.50 0.172 5. BD ( 1) B 5 - B 7 /115. BD*( 1) B 6 - B 7 34.73 0.49 0.174 5. BD ( 1) B 5 - B 7 /116. BD*( 1) B 6 - B 8 8.65 0.50 0.087 5. BD ( 1) B 5 - B 7 /119. BD*( 1) B 9 - B 10 8.95 0.49 0.088 6. BD ( 1) B 5 - B 8 / 21. LP*( 1) B 6 22.05 0.30 0.110 6. BD ( 1) B 5 - B 8 / 22. LP*( 1) B 9 22.20 0.30 0.111 6. BD ( 1) B 5 - B 8 /107. BD*( 1) H 1 - B 9 4.70 0.71 0.083 6. BD ( 1) B 5 - B 8 /109. BD*( 1) H 3 - B 6 4.70 0.71 0.083 6. BD ( 1) B 5 - B 8 /113. BD*( 1) B 5 - B 9 33.38 0.50 0.171 6. BD ( 1) B 5 - B 8 /115. BD*( 1) B 6 - B 7 8.82 0.49 0.087 6. BD ( 1) B 5 - B 8 /116. BD*( 1) B 6 - B 8 34.01 0.49 0.172 6. BD ( 1) B 5 - B 8 /119. BD*( 1) B 9 - B 10 9.01 0.49 0.088 7. BD ( 1) B 5 - B 9 / 21. LP*( 1) B 6 9.89 0.24 0.072 7. BD ( 1) B 5 - B 9 / 39. RY*( 1) B 5 0.25 0.76 0.019 7. BD ( 1) B 5 - B 9 / 51. RY*( 3) B 6 1.14 0.75 0.039 7. BD ( 1) B 5 - B 9 /108. BD*( 1) H 2 - B 8 1.38 0.65 0.040 7. BD ( 1) B 5 - B 9 /110. BD*( 1) H 4 - B 7 1.38 0.65 0.040 7. BD ( 1) B 5 - B 9 /111. BD*( 1) B 5 - B 7 1.21 0.50 0.033 7. BD ( 1) B 5 - B 9 /112. BD*( 1) B 5 - B 8 1.31 0.50 0.034 7. BD ( 1) B 5 - B 9 /113. BD*( 1) B 5 - B 9 5.36 0.44 0.062 7. BD ( 1) B 5 - B 9 /114. BD*( 1) B 5 - H 12 0.27 0.65 0.018 7. BD ( 1) B 5 - B 9 /117. BD*( 1) B 7 - B 10 1.12 0.51 0.032 7. BD ( 1) B 5 - B 9 /118. BD*( 1) B 8 - B 10 1.13 0.51 0.032 7. BD ( 1) B 5 - B 9 /119. BD*( 1) B 9 - B 10 1.11 0.43 0.028 7. BD ( 1) B 5 - B 9 /120. BD*( 1) B 10 - H 11 0.53 0.65 0.025 8. BD ( 1) B 5 - H 12 / 21. LP*( 1) B 6 2.53 0.45 0.054 8. BD ( 1) B 5 - H 12 / 49. RY*( 1) B 6 0.29 1.54 0.027 8. BD ( 1) B 5 - H 12 /111. BD*( 1) B 5 - B 7 0.49 0.71 0.024 8. BD ( 1) B 5 - H 12 /112. BD*( 1) B 5 - B 8 0.49 0.71 0.024 8. BD ( 1) B 5 - H 12 /113. BD*( 1) B 5 - B 9 1.65 0.65 0.045 8. BD ( 1) B 5 - H 12 /120. BD*( 1) B 10 - H 11 0.28 0.86 0.020 9. BD ( 1) B 6 - B 7 / 22. LP*( 1) B 9 11.00 0.24 0.075 9. BD ( 1) B 6 - B 7 / 59. RY*( 1) B 7 0.27 0.76 0.019 9. BD ( 1) B 6 - B 7 / 81. RY*( 3) B 9 1.18 0.74 0.040 9. BD ( 1) B 6 - B 7 /108. BD*( 1) H 2 - B 8 0.55 0.64 0.025 9. BD ( 1) B 6 - B 7 /110. BD*( 1) H 4 - B 7 0.30 0.64 0.019 9. BD ( 1) B 6 - B 7 /111. BD*( 1) B 5 - B 7 1.10 0.50 0.031 9. BD ( 1) B 6 - B 7 /112. BD*( 1) B 5 - B 8 1.21 0.50 0.033 9. BD ( 1) B 6 - B 7 /114. BD*( 1) B 5 - H 12 1.30 0.64 0.039 9. BD ( 1) B 6 - B 7 /115. BD*( 1) B 6 - B 7 5.39 0.43 0.062 9. BD ( 1) B 6 - B 7 /116. BD*( 1) B 6 - B 8 1.27 0.43 0.030 9. BD ( 1) B 6 - B 7 /117. BD*( 1) B 7 - B 10 0.76 0.50 0.026 9. BD ( 1) B 6 - B 7 /118. BD*( 1) B 8 - B 10 1.14 0.50 0.032 9. BD ( 1) B 6 - B 7 /120. BD*( 1) B 10 - H 11 1.31 0.64 0.039 10. BD ( 1) B 6 - B 8 / 22. LP*( 1) B 9 10.53 0.24 0.074 10. BD ( 1) B 6 - B 8 / 69. RY*( 1) B 8 0.26 0.76 0.019 10. BD ( 1) B 6 - B 8 / 81. RY*( 3) B 9 1.17 0.74 0.040 10. BD ( 1) B 6 - B 8 /108. BD*( 1) H 2 - B 8 0.28 0.65 0.018 10. BD ( 1) B 6 - B 8 /110. BD*( 1) H 4 - B 7 0.54 0.65 0.025 10. BD ( 1) B 6 - B 8 /111. BD*( 1) B 5 - B 7 1.19 0.50 0.033 10. BD ( 1) B 6 - B 8 /112. BD*( 1) B 5 - B 8 1.24 0.50 0.033 10. BD ( 1) B 6 - B 8 /114. BD*( 1) B 5 - H 12 1.33 0.65 0.039 10. BD ( 1) B 6 - B 8 /115. BD*( 1) B 6 - B 7 1.20 0.43 0.029 10. BD ( 1) B 6 - B 8 /116. BD*( 1) B 6 - B 8 5.38 0.44 0.062 10. BD ( 1) B 6 - B 8 /117. BD*( 1) B 7 - B 10 1.12 0.50 0.032 10. BD ( 1) B 6 - B 8 /118. BD*( 1) B 8 - B 10 0.88 0.50 0.028 10. BD ( 1) B 6 - B 8 /120. BD*( 1) B 10 - H 11 1.34 0.65 0.040 11. BD ( 1) B 7 - B 10 / 21. LP*( 1) B 6 21.32 0.30 0.109 11. BD ( 1) B 7 - B 10 / 22. LP*( 1) B 9 21.19 0.30 0.108 11. BD ( 1) B 7 - B 10 /107. BD*( 1) H 1 - B 9 4.70 0.71 0.083 11. BD ( 1) B 7 - B 10 /109. BD*( 1) H 3 - B 6 4.71 0.71 0.083 11. BD ( 1) B 7 - B 10 /113. BD*( 1) B 5 - B 9 8.27 0.50 0.085 11. BD ( 1) B 7 - B 10 /115. BD*( 1) B 6 - B 7 35.83 0.49 0.177 11. BD ( 1) B 7 - B 10 /116. BD*( 1) B 6 - B 8 8.44 0.50 0.086 11. BD ( 1) B 7 - B 10 /119. BD*( 1) B 9 - B 10 36.50 0.49 0.177 12. BD ( 1) B 8 - B 10 / 21. LP*( 1) B 6 21.55 0.30 0.109 12. BD ( 1) B 8 - B 10 / 22. LP*( 1) B 9 21.31 0.30 0.109 12. BD ( 1) B 8 - B 10 /107. BD*( 1) H 1 - B 9 4.70 0.71 0.083 12. BD ( 1) B 8 - B 10 /109. BD*( 1) H 3 - B 6 4.71 0.71 0.083 12. BD ( 1) B 8 - B 10 /113. BD*( 1) B 5 - B 9 8.32 0.50 0.086 12. BD ( 1) B 8 - B 10 /115. BD*( 1) B 6 - B 7 8.62 0.49 0.087 12. BD ( 1) B 8 - B 10 /116. BD*( 1) B 6 - B 8 35.10 0.50 0.175 12. BD ( 1) B 8 - B 10 /119. BD*( 1) B 9 - B 10 36.21 0.49 0.177 13. BD ( 1) B 9 - B 10 / 21. LP*( 1) B 6 11.70 0.23 0.077 13. BD ( 1) B 9 - B 10 / 51. RY*( 3) B 6 1.21 0.74 0.040 13. BD ( 1) B 9 - B 10 / 89. RY*( 1) B 10 0.28 0.76 0.020 13. BD ( 1) B 9 - B 10 /108. BD*( 1) H 2 - B 8 1.27 0.64 0.038 13. BD ( 1) B 9 - B 10 /110. BD*( 1) H 4 - B 7 1.27 0.64 0.038 13. BD ( 1) B 9 - B 10 /111. BD*( 1) B 5 - B 7 1.19 0.50 0.033 13. BD ( 1) B 9 - B 10 /112. BD*( 1) B 5 - B 8 1.21 0.50 0.033 13. BD ( 1) B 9 - B 10 /113. BD*( 1) B 5 - B 9 1.36 0.43 0.031 13. BD ( 1) B 9 - B 10 /114. BD*( 1) B 5 - H 12 0.57 0.64 0.026 13. BD ( 1) B 9 - B 10 /117. BD*( 1) B 7 - B 10 0.71 0.50 0.025 13. BD ( 1) B 9 - B 10 /118. BD*( 1) B 8 - B 10 0.79 0.50 0.027 13. BD ( 1) B 9 - B 10 /119. BD*( 1) B 9 - B 10 5.40 0.43 0.061 13. BD ( 1) B 9 - B 10 /120. BD*( 1) B 10 - H 11 0.31 0.64 0.019 14. BD ( 1) B 10 - H 11 / 21. LP*( 1) B 6 2.53 0.45 0.054 14. BD ( 1) B 10 - H 11 / 49. RY*( 1) B 6 0.30 1.54 0.027 14. BD ( 1) B 10 - H 11 /114. BD*( 1) B 5 - H 12 0.28 0.86 0.020 14. BD ( 1) B 10 - H 11 /117. BD*( 1) B 7 - B 10 0.49 0.72 0.024 14. BD ( 1) B 10 - H 11 /118. BD*( 1) B 8 - B 10 0.49 0.72 0.024 14. BD ( 1) B 10 - H 11 /119. BD*( 1) B 9 - B 10 1.72 0.64 0.045 15. CR ( 1) B 5 / 21. LP*( 1) B 6 2.64 6.64 0.213 15. CR ( 1) B 5 / 51. RY*( 3) B 6 0.35 7.14 0.063 15. CR ( 1) B 5 / 80. RY*( 2) B 9 0.37 7.14 0.065 15. CR ( 1) B 5 /107. BD*( 1) H 1 - B 9 0.33 7.05 0.061 15. CR ( 1) B 5 /109. BD*( 1) H 3 - B 6 0.33 7.05 0.061 15. CR ( 1) B 5 /113. BD*( 1) B 5 - B 9 3.65 6.84 0.216 15. CR ( 1) B 5 /115. BD*( 1) B 6 - B 7 0.94 6.83 0.110 15. CR ( 1) B 5 /116. BD*( 1) B 6 - B 8 0.93 6.84 0.109 16. CR ( 1) B 6 / 49. RY*( 1) B 6 0.28 7.70 0.058 16. CR ( 1) B 6 /113. BD*( 1) B 5 - B 9 0.73 6.82 0.096 16. CR ( 1) B 6 /115. BD*( 1) B 6 - B 7 0.42 6.81 0.073 16. CR ( 1) B 6 /116. BD*( 1) B 6 - B 8 0.41 6.81 0.072 16. CR ( 1) B 6 /119. BD*( 1) B 9 - B 10 0.78 6.81 0.100 17. CR ( 1) B 7 / 22. LP*( 1) B 9 2.65 6.64 0.213 17. CR ( 1) B 7 / 50. RY*( 2) B 6 0.37 7.14 0.065 17. CR ( 1) B 7 / 81. RY*( 3) B 9 0.35 7.14 0.063 17. CR ( 1) B 7 /107. BD*( 1) H 1 - B 9 0.33 7.05 0.061 17. CR ( 1) B 7 /109. BD*( 1) H 3 - B 6 0.33 7.05 0.061 17. CR ( 1) B 7 /113. BD*( 1) B 5 - B 9 0.93 6.84 0.109 17. CR ( 1) B 7 /115. BD*( 1) B 6 - B 7 3.77 6.83 0.220 17. CR ( 1) B 7 /119. BD*( 1) B 9 - B 10 0.99 6.83 0.113 18. CR ( 1) B 8 / 22. LP*( 1) B 9 2.64 6.64 0.213 18. CR ( 1) B 8 / 50. RY*( 2) B 6 0.37 7.14 0.065 18. CR ( 1) B 8 / 81. RY*( 3) B 9 0.35 7.14 0.063 18. CR ( 1) B 8 /107. BD*( 1) H 1 - B 9 0.33 7.05 0.061 18. CR ( 1) B 8 /109. BD*( 1) H 3 - B 6 0.33 7.05 0.061 18. CR ( 1) B 8 /113. BD*( 1) B 5 - B 9 0.92 6.84 0.108 18. CR ( 1) B 8 /116. BD*( 1) B 6 - B 8 3.72 6.84 0.218 18. CR ( 1) B 8 /119. BD*( 1) B 9 - B 10 0.98 6.83 0.112 19. CR ( 1) B 9 / 79. RY*( 1) B 9 0.28 7.70 0.058 19. CR ( 1) B 9 /113. BD*( 1) B 5 - B 9 0.39 6.82 0.070 19. CR ( 1) B 9 /115. BD*( 1) B 6 - B 7 0.76 6.81 0.099 19. CR ( 1) B 9 /116. BD*( 1) B 6 - B 8 0.75 6.81 0.098 19. CR ( 1) B 9 /119. BD*( 1) B 9 - B 10 0.44 6.81 0.075 20. CR ( 1) B 10 / 21. LP*( 1) B 6 2.65 6.64 0.213 20. CR ( 1) B 10 / 51. RY*( 3) B 6 0.35 7.14 0.063 20. CR ( 1) B 10 / 80. RY*( 2) B 9 0.37 7.14 0.065 20. CR ( 1) B 10 /107. BD*( 1) H 1 - B 9 0.33 7.05 0.061 20. CR ( 1) B 10 /109. BD*( 1) H 3 - B 6 0.33 7.05 0.061 20. CR ( 1) B 10 /115. BD*( 1) B 6 - B 7 0.99 6.83 0.112 20. CR ( 1) B 10 /116. BD*( 1) B 6 - B 8 0.97 6.84 0.111 20. CR ( 1) B 10 /119. BD*( 1) B 9 - B 10 3.85 6.83 0.222 21. LP*( 1) B 6 / 39. RY*( 1) B 5 1.65 0.52 0.059 21. LP*( 1) B 6 / 51. RY*( 3) B 6 5.20 0.50 0.104 21. LP*( 1) B 6 / 57. RY*( 9) B 6 0.72 1.82 0.074 21. LP*( 1) B 6 / 80. RY*( 2) B 9 0.53 0.50 0.033 21. LP*( 1) B 6 / 89. RY*( 1) B 10 1.60 0.52 0.058 21. LP*( 1) B 6 /111. BD*( 1) B 5 - B 7 2.07 0.26 0.047 21. LP*( 1) B 6 /112. BD*( 1) B 5 - B 8 2.13 0.26 0.047 21. LP*( 1) B 6 /113. BD*( 1) B 5 - B 9 12.75 0.20 0.087 21. LP*( 1) B 6 /117. BD*( 1) B 7 - B 10 1.89 0.26 0.045 21. LP*( 1) B 6 /118. BD*( 1) B 8 - B 10 1.94 0.26 0.045 21. LP*( 1) B 6 /119. BD*( 1) B 9 - B 10 14.18 0.19 0.090 22. LP*( 1) B 9 / 50. RY*( 2) B 6 0.53 0.50 0.033 22. LP*( 1) B 9 / 59. RY*( 1) B 7 1.62 0.52 0.059 22. LP*( 1) B 9 / 69. RY*( 1) B 8 1.63 0.52 0.059 22. LP*( 1) B 9 / 81. RY*( 3) B 9 5.21 0.50 0.104 22. LP*( 1) B 9 / 85. RY*( 7) B 9 0.72 1.82 0.074 22. LP*( 1) B 9 /111. BD*( 1) B 5 - B 7 2.08 0.26 0.047 22. LP*( 1) B 9 /112. BD*( 1) B 5 - B 8 2.13 0.26 0.047 22. LP*( 1) B 9 /115. BD*( 1) B 6 - B 7 13.63 0.20 0.089 22. LP*( 1) B 9 /116. BD*( 1) B 6 - B 8 13.26 0.20 0.088 22. LP*( 1) B 9 /117. BD*( 1) B 7 - B 10 1.88 0.26 0.045 22. LP*( 1) B 9 /118. BD*( 1) B 8 - B 10 1.93 0.26 0.045 113. BD*( 1) B 5 - B 9 / 39. RY*( 1) B 5 3.90 0.32 0.115 113. BD*( 1) B 5 - B 9 / 59. RY*( 1) B 7 0.47 0.32 0.040 113. BD*( 1) B 5 - B 9 / 69. RY*( 1) B 8 0.48 0.32 0.040 113. BD*( 1) B 5 - B 9 / 79. RY*( 1) B 9 0.30 0.89 0.054 113. BD*( 1) B 5 - B 9 / 80. RY*( 2) B 9 2.46 0.30 0.090 113. BD*( 1) B 5 - B 9 /107. BD*( 1) H 1 - B 9 0.48 0.21 0.032 113. BD*( 1) B 5 - B 9 /108. BD*( 1) H 2 - B 8 0.70 0.21 0.039 113. BD*( 1) B 5 - B 9 /110. BD*( 1) H 4 - B 7 0.70 0.21 0.039 113. BD*( 1) B 5 - B 9 /111. BD*( 1) B 5 - B 7 0.76 0.06 0.022 113. BD*( 1) B 5 - B 9 /112. BD*( 1) B 5 - B 8 0.77 0.06 0.022 113. BD*( 1) B 5 - B 9 /114. BD*( 1) B 5 - H 12 1.33 0.21 0.053 113. BD*( 1) B 5 - B 9 /117. BD*( 1) B 7 - B 10 0.28 0.06 0.014 113. BD*( 1) B 5 - B 9 /118. BD*( 1) B 8 - B 10 0.28 0.06 0.013 113. BD*( 1) B 5 - B 9 /120. BD*( 1) B 10 - H 11 1.16 0.21 0.050 115. BD*( 1) B 6 - B 7 / 39. RY*( 1) B 5 0.49 0.33 0.041 115. BD*( 1) B 6 - B 7 / 49. RY*( 1) B 6 0.31 0.89 0.054 115. BD*( 1) B 6 - B 7 / 50. RY*( 2) B 6 2.48 0.31 0.090 115. BD*( 1) B 6 - B 7 / 59. RY*( 1) B 7 4.00 0.33 0.116 115. BD*( 1) B 6 - B 7 / 89. RY*( 1) B 10 0.48 0.33 0.040 115. BD*( 1) B 6 - B 7 /108. BD*( 1) H 2 - B 8 1.15 0.21 0.050 115. BD*( 1) B 6 - B 7 /109. BD*( 1) H 3 - B 6 0.46 0.22 0.031 115. BD*( 1) B 6 - B 7 /110. BD*( 1) H 4 - B 7 1.30 0.21 0.053 115. BD*( 1) B 6 - B 7 /111. BD*( 1) B 5 - B 7 0.73 0.07 0.022 115. BD*( 1) B 6 - B 7 /112. BD*( 1) B 5 - B 8 0.32 0.07 0.014 115. BD*( 1) B 6 - B 7 /114. BD*( 1) B 5 - H 12 0.73 0.21 0.040 115. BD*( 1) B 6 - B 7 /117. BD*( 1) B 7 - B 10 0.68 0.07 0.022 115. BD*( 1) B 6 - B 7 /118. BD*( 1) B 8 - B 10 0.30 0.07 0.014 115. BD*( 1) B 6 - B 7 /120. BD*( 1) B 10 - H 11 0.73 0.21 0.040 116. BD*( 1) B 6 - B 8 / 39. RY*( 1) B 5 0.49 0.33 0.041 116. BD*( 1) B 6 - B 8 / 49. RY*( 1) B 6 0.31 0.89 0.054 116. BD*( 1) B 6 - B 8 / 50. RY*( 2) B 6 2.47 0.31 0.090 116. BD*( 1) B 6 - B 8 / 69. RY*( 1) B 8 3.96 0.33 0.115 116. BD*( 1) B 6 - B 8 / 89. RY*( 1) B 10 0.47 0.33 0.040 116. BD*( 1) B 6 - B 8 /108. BD*( 1) H 2 - B 8 1.31 0.21 0.053 116. BD*( 1) B 6 - B 8 /109. BD*( 1) H 3 - B 6 0.47 0.22 0.032 116. BD*( 1) B 6 - B 8 /110. BD*( 1) H 4 - B 7 1.15 0.21 0.050 116. BD*( 1) B 6 - B 8 /111. BD*( 1) B 5 - B 7 0.30 0.07 0.014 116. BD*( 1) B 6 - B 8 /112. BD*( 1) B 5 - B 8 0.75 0.07 0.022 116. BD*( 1) B 6 - B 8 /114. BD*( 1) B 5 - H 12 0.72 0.21 0.039 116. BD*( 1) B 6 - B 8 /117. BD*( 1) B 7 - B 10 0.29 0.07 0.014 116. BD*( 1) B 6 - B 8 /118. BD*( 1) B 8 - B 10 0.70 0.07 0.022 116. BD*( 1) B 6 - B 8 /120. BD*( 1) B 10 - H 11 0.72 0.21 0.039 119. BD*( 1) B 9 - B 10 / 59. RY*( 1) B 7 0.49 0.33 0.040 119. BD*( 1) B 9 - B 10 / 69. RY*( 1) B 8 0.49 0.33 0.040 119. BD*( 1) B 9 - B 10 / 79. RY*( 1) B 9 0.32 0.89 0.055 119. BD*( 1) B 9 - B 10 / 80. RY*( 2) B 9 2.49 0.31 0.089 119. BD*( 1) B 9 - B 10 / 89. RY*( 1) B 10 4.06 0.33 0.116 119. BD*( 1) B 9 - B 10 /107. BD*( 1) H 1 - B 9 0.45 0.22 0.031 119. BD*( 1) B 9 - B 10 /108. BD*( 1) H 2 - B 8 0.75 0.22 0.040 119. BD*( 1) B 9 - B 10 /110. BD*( 1) H 4 - B 7 0.75 0.22 0.040 119. BD*( 1) B 9 - B 10 /111. BD*( 1) B 5 - B 7 0.33 0.07 0.015 119. BD*( 1) B 9 - B 10 /112. BD*( 1) B 5 - B 8 0.33 0.07 0.015 119. BD*( 1) B 9 - B 10 /114. BD*( 1) B 5 - H 12 1.14 0.22 0.050 119. BD*( 1) B 9 - B 10 /117. BD*( 1) B 7 - B 10 0.67 0.07 0.022 119. BD*( 1) B 9 - B 10 /118. BD*( 1) B 8 - B 10 0.68 0.07 0.022 119. BD*( 1) B 9 - B 10 /120. BD*( 1) B 10 - H 11 1.28 0.22 0.052 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B6) 1. BD ( 1) H 1 - B 9 0.99576 -0.02455 109(r) 2. BD ( 1) H 2 - B 8 0.99316 -0.05191 22(r),116(g),118(g),112(g) 79(r),110(r) 3. BD ( 1) H 3 - B 6 0.99576 -0.02455 107(r) 4. BD ( 1) H 4 - B 7 0.99316 -0.05191 22(r),115(g),117(g),111(g) 79(r),108(r) 5. BD ( 1) B 5 - B 7 0.75540 0.10185 115(g),113(g),22(v),21(v) 119(v),116(v),107(v),109(v) 6. BD ( 1) B 5 - B 8 0.75540 0.10226 116(g),113(g),22(v),21(v) 119(v),115(v),107(v),109(v) 7. BD ( 1) B 5 - B 9 0.87617 0.15857 21(r),113(g),110(v),108(v) 112(g),111(g),51(r),118(v) 117(v),119(g),120(v),114(g) 39(g) 8. BD ( 1) B 5 - H 12 0.99316 -0.05191 21(r),113(g),111(g),112(g) 49(r),120(r) 9. BD ( 1) B 6 - B 7 0.87409 0.16308 22(r),115(g),120(v),114(v) 112(v),81(r),116(g),118(v) 111(g),117(g),108(v),110(g) 59(g) 10. BD ( 1) B 6 - B 8 0.87496 0.16122 22(r),116(g),120(v),114(v) 112(g),111(v),81(r),117(v) 115(g),118(g),110(v),108(g) 69(g) 11. BD ( 1) B 7 - B 10 0.75540 0.10043 119(g),115(g),21(v),22(v) 116(v),113(v),109(v),107(v) 12. BD ( 1) B 8 - B 10 0.75540 0.10077 119(g),116(g),21(v),22(v) 115(v),113(v),109(v),107(v) 13. BD ( 1) B 9 - B 10 0.87283 0.16578 21(r),119(g),110(v),108(v) 113(g),51(r),112(v),111(v) 118(g),117(g),114(v),120(g) 89(g) 14. BD ( 1) B 10 - H 11 0.99317 -0.05191 21(r),119(g),117(g),118(g) 49(r),114(r) 15. CR ( 1) B 5 0.99928 -6.23889 21(r),113(g),115(v),116(v) 80(v),51(r),107(v),109(r) 114(g) 16. CR ( 1) B 6 0.99934 -6.21715 119(r),113(r),115(g),116(g) 49(g) 17. CR ( 1) B 7 0.99928 -6.23893 115(g),22(r),119(v),113(v) 50(v),81(r),107(r),109(v) 110(g) 18. CR ( 1) B 8 0.99928 -6.23891 116(g),22(r),119(v),113(v) 50(v),81(r),109(v),107(r) 108(g) 19. CR ( 1) B 9 0.99934 -6.21715 115(r),116(r),119(g),113(g) 79(g) 20. CR ( 1) B 10 0.99928 -6.23895 119(g),21(r),115(v),116(v) 80(v),51(r),109(r),107(v) 120(g) 21. LP*( 1) B 6 0.38469 0.39995 119(r),113(r),51(g),112(v) 111(v),118(v),117(v),39(r) 89(r),57(g),80(r) 22. LP*( 1) B 9 0.38470 0.39995 115(r),116(r),81(g),112(v) 111(v),118(v),117(v),69(r) 59(r),85(g),50(r) 23. RY*( 1) H 1 0.00025 1.09713 24. RY*( 2) H 1 0.00002 2.67562 25. RY*( 3) H 1 0.00002 2.67562 26. RY*( 4) H 1 0.00000 3.35804 27. RY*( 1) H 2 0.00034 1.05477 28. RY*( 2) H 2 0.00015 2.66399 29. RY*( 3) H 2 0.00002 2.65725 30. RY*( 4) H 2 0.00000 3.34679 31. RY*( 1) H 3 0.00025 1.09713 32. RY*( 2) H 3 0.00002 2.67562 33. RY*( 3) H 3 0.00002 2.67562 34. RY*( 4) H 3 0.00000 3.35804 35. RY*( 1) H 4 0.00034 1.05477 36. RY*( 2) H 4 0.00015 2.66399 37. RY*( 3) H 4 0.00002 2.65725 38. RY*( 4) H 4 0.00000 3.34679 39. RY*( 1) B 5 0.00609 0.92323 40. RY*( 2) B 5 0.00064 1.38999 41. RY*( 3) B 5 0.00041 0.89395 42. RY*( 4) B 5 0.00036 1.76911 43. RY*( 5) B 5 0.00019 2.54734 44. RY*( 6) B 5 0.00007 2.08892 45. RY*( 7) B 5 0.00006 2.16779 46. RY*( 8) B 5 0.00002 2.12715 47. RY*( 9) B 5 0.00001 1.35779 48. RY*( 10) B 5 0.00000 3.94931 49. RY*( 1) B 6 0.00088 1.48704 50. RY*( 2) B 6 0.00079 0.90264 51. RY*( 3) B 6 0.00076 0.90410 52. RY*( 4) B 6 0.00051 2.17281 53. RY*( 5) B 6 0.00031 1.82384 54. RY*( 6) B 6 0.00029 2.46549 55. RY*( 7) B 6 0.00001 2.21886 56. RY*( 8) B 6 0.00002 1.43787 57. RY*( 9) B 6 0.00001 2.21923 58. RY*( 10) B 6 0.00000 4.04171 59. RY*( 1) B 7 0.00612 0.92311 60. RY*( 2) B 7 0.00064 1.39000 61. RY*( 3) B 7 0.00041 0.89386 62. RY*( 4) B 7 0.00036 1.76921 63. RY*( 5) B 7 0.00019 2.54734 64. RY*( 6) B 7 0.00007 2.08893 65. RY*( 7) B 7 0.00006 2.16775 66. RY*( 8) B 7 0.00002 2.12715 67. RY*( 9) B 7 0.00001 1.35778 68. RY*( 10) B 7 0.00000 3.94932 69. RY*( 1) B 8 0.00610 0.92316 70. RY*( 2) B 8 0.00064 1.39000 71. RY*( 3) B 8 0.00041 0.89386 72. RY*( 4) B 8 0.00036 1.76920 73. RY*( 5) B 8 0.00019 2.54733 74. RY*( 6) B 8 0.00007 2.08892 75. RY*( 7) B 8 0.00006 2.16777 76. RY*( 8) B 8 0.00002 2.12715 77. RY*( 9) B 8 0.00001 1.35779 78. RY*( 10) B 8 0.00000 3.94932 79. RY*( 1) B 9 0.00088 1.48705 80. RY*( 2) B 9 0.00079 0.90271 81. RY*( 3) B 9 0.00076 0.90404 82. RY*( 4) B 9 0.00051 2.17280 83. RY*( 5) B 9 0.00031 1.82384 84. RY*( 6) B 9 0.00029 2.46549 85. RY*( 7) B 9 0.00001 2.21923 86. RY*( 8) B 9 0.00002 1.43787 87. RY*( 9) B 9 0.00001 2.21886 88. RY*( 10) B 9 0.00000 4.04171 89. RY*( 1) B 10 0.00613 0.92304 90. RY*( 2) B 10 0.00064 1.38999 91. RY*( 3) B 10 0.00041 0.89394 92. RY*( 4) B 10 0.00036 1.76912 93. RY*( 5) B 10 0.00019 2.54734 94. RY*( 6) B 10 0.00007 2.08893 95. RY*( 7) B 10 0.00006 2.16771 96. RY*( 8) B 10 0.00002 2.12715 97. RY*( 9) B 10 0.00001 1.35779 98. RY*( 10) B 10 0.00000 3.94931 99. RY*( 1) H 11 0.00034 1.05477 100. RY*( 2) H 11 0.00015 2.66399 101. RY*( 3) H 11 0.00002 2.65725 102. RY*( 4) H 11 0.00000 3.34679 103. RY*( 1) H 12 0.00034 1.05477 104. RY*( 2) H 12 0.00015 2.66399 105. RY*( 3) H 12 0.00002 2.65725 106. RY*( 4) H 12 0.00000 3.34679 107. BD*( 1) H 1 - B 9 0.01386 0.81274 108. BD*( 1) H 2 - B 8 0.00710 0.80738 109. BD*( 1) H 3 - B 6 0.01386 0.81274 110. BD*( 1) H 4 - B 7 0.00710 0.80738 111. BD*( 1) B 5 - B 7 0.01493 0.66300 112. BD*( 1) B 5 - B 8 0.01577 0.66247 113. BD*( 1) B 5 - B 9 0.14624 0.59983 116(v),115(v),39(g),21(r) 119(g),80(g),114(g),120(v) 112(g),111(g),108(v),110(v) 69(v),59(v),107(g),79(g) 118(v),117(v) 114. BD*( 1) B 5 - H 12 0.00710 0.80738 115. BD*( 1) B 6 - B 7 0.15039 0.59511 119(v),113(v),116(g),59(g) 22(r),50(g),110(g),108(v) 120(v),114(v),111(g),117(g) 39(v),89(v),109(g),49(g) 112(v),118(v) 116. BD*( 1) B 6 - B 8 0.14868 0.59705 113(v),119(v),115(g),69(g) 22(r),50(g),108(g),110(v) 120(v),114(v),112(g),118(g) 39(v),89(v),109(g),49(g) 111(v),117(v) 117. BD*( 1) B 7 - B 10 0.01198 0.66483 118. BD*( 1) B 8 - B 10 0.01269 0.66439 119. BD*( 1) B 9 - B 10 0.15287 0.59229 115(v),116(v),21(r),89(g) 113(g),80(g),120(g),114(v) 110(v),108(v),118(g),117(g) 69(v),59(v),107(g),79(g) 112(v),111(v) 120. BD*( 1) B 10 - H 11 0.00710 0.80738 ------------------------------- Total Lewis 18.47962 ( 92.3981%) Valence non-Lewis 1.47904 ( 7.3952%) Rydberg non-Lewis 0.04134 ( 0.2067%) ------------------------------- Total unit 1 20.00000 (100.0000%) Charge unit 1 -2.00000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.53160 0.36995 2 H 1 S Ryd( 2S) 0.00029 1.09831 3 H 1 px Ryd( 2p) 0.00002 2.67570 4 H 1 py Ryd( 2p) 0.00002 2.67570 5 H 1 pz Ryd( 2p) 0.00016 3.36075 6 H 2 S Val( 1S) 0.54669 0.35213 7 H 2 S Ryd( 2S) 0.00034 1.05725 8 H 2 px Ryd( 2p) 0.00002 2.71896 9 H 2 py Ryd( 2p) 0.00016 3.28196 10 H 2 pz Ryd( 2p) 0.00003 2.66405 11 H 3 S Val( 1S) 0.53160 0.36995 12 H 3 S Ryd( 2S) 0.00029 1.09831 13 H 3 px Ryd( 2p) 0.00002 2.67570 14 H 3 py Ryd( 2p) 0.00002 2.67570 15 H 3 pz Ryd( 2p) 0.00016 3.36075 16 H 4 S Val( 1S) 0.54669 0.35213 17 H 4 S Ryd( 2S) 0.00034 1.05725 18 H 4 px Ryd( 2p) 0.00002 2.71895 19 H 4 py Ryd( 2p) 0.00016 3.28196 20 H 4 pz Ryd( 2p) 0.00003 2.66405 21 B 5 S Cor( 1S) 0.99933 -6.23102 22 B 5 S Val( 2S) 0.34708 0.37062 23 B 5 S Ryd( 3S) 0.00270 1.66020 24 B 5 S Ryd( 4S) 0.00002 3.94137 25 B 5 px Val( 2p) 0.43089 0.47930 26 B 5 px Ryd( 3p) 0.00215 1.13432 27 B 5 py Val( 2p) 0.15637 0.41975 28 B 5 py Ryd( 3p) 0.00040 0.92149 29 B 5 pz Val( 2p) 0.38505 0.40103 30 B 5 pz Ryd( 3p) 0.00111 0.90153 31 B 5 dxy Ryd( 3d) 0.00032 2.26401 32 B 5 dxz Ryd( 3d) 0.00046 2.18695 33 B 5 dyz Ryd( 3d) 0.00037 1.84635 34 B 5 dx2y2 Ryd( 3d) 0.00033 2.35138 35 B 5 dz2 Ryd( 3d) 0.00020 2.21076 36 B 6 S Cor( 1S) 0.99931 -6.21832 37 B 6 S Val( 2S) 0.36481 0.37460 38 B 6 S Ryd( 3S) 0.00264 1.77867 39 B 6 S Ryd( 4S) 0.00003 3.96521 40 B 6 px Val( 2p) 0.43005 0.38566 41 B 6 px Ryd( 3p) 0.00081 0.90148 42 B 6 py Val( 2p) 0.43005 0.38566 43 B 6 py Ryd( 3p) 0.00081 0.90147 44 B 6 pz Val( 2p) 0.48592 0.46425 45 B 6 pz Ryd( 3p) 0.00395 1.18529 46 B 6 dxy Ryd( 3d) 0.00002 1.93572 47 B 6 dxz Ryd( 3d) 0.00049 2.22341 48 B 6 dyz Ryd( 3d) 0.00049 2.22341 49 B 6 dx2y2 Ryd( 3d) 0.00004 2.05335 50 B 6 dz2 Ryd( 3d) 0.00046 2.48252 51 B 7 S Cor( 1S) 0.99933 -6.23101 52 B 7 S Val( 2S) 0.34708 0.37062 53 B 7 S Ryd( 3S) 0.00270 1.66021 54 B 7 S Ryd( 4S) 0.00002 3.94138 55 B 7 px Val( 2p) 0.15637 0.41975 56 B 7 px Ryd( 3p) 0.00040 0.92149 57 B 7 py Val( 2p) 0.43089 0.47930 58 B 7 py Ryd( 3p) 0.00215 1.13432 59 B 7 pz Val( 2p) 0.38506 0.40103 60 B 7 pz Ryd( 3p) 0.00111 0.90153 61 B 7 dxy Ryd( 3d) 0.00032 2.26401 62 B 7 dxz Ryd( 3d) 0.00037 1.84635 63 B 7 dyz Ryd( 3d) 0.00046 2.18696 64 B 7 dx2y2 Ryd( 3d) 0.00033 2.35138 65 B 7 dz2 Ryd( 3d) 0.00020 2.21075 66 B 8 S Cor( 1S) 0.99933 -6.23101 67 B 8 S Val( 2S) 0.34708 0.37062 68 B 8 S Ryd( 3S) 0.00270 1.66021 69 B 8 S Ryd( 4S) 0.00002 3.94138 70 B 8 px Val( 2p) 0.15637 0.41975 71 B 8 px Ryd( 3p) 0.00040 0.92149 72 B 8 py Val( 2p) 0.43089 0.47930 73 B 8 py Ryd( 3p) 0.00215 1.13432 74 B 8 pz Val( 2p) 0.38506 0.40103 75 B 8 pz Ryd( 3p) 0.00111 0.90153 76 B 8 dxy Ryd( 3d) 0.00032 2.26401 77 B 8 dxz Ryd( 3d) 0.00037 1.84635 78 B 8 dyz Ryd( 3d) 0.00046 2.18696 79 B 8 dx2y2 Ryd( 3d) 0.00033 2.35137 80 B 8 dz2 Ryd( 3d) 0.00020 2.21075 81 B 9 S Cor( 1S) 0.99931 -6.21832 82 B 9 S Val( 2S) 0.36481 0.37460 83 B 9 S Ryd( 3S) 0.00264 1.77867 84 B 9 S Ryd( 4S) 0.00003 3.96521 85 B 9 px Val( 2p) 0.43005 0.38566 86 B 9 px Ryd( 3p) 0.00081 0.90147 87 B 9 py Val( 2p) 0.43005 0.38566 88 B 9 py Ryd( 3p) 0.00081 0.90148 89 B 9 pz Val( 2p) 0.48592 0.46425 90 B 9 pz Ryd( 3p) 0.00395 1.18529 91 B 9 dxy Ryd( 3d) 0.00002 1.93572 92 B 9 dxz Ryd( 3d) 0.00049 2.22341 93 B 9 dyz Ryd( 3d) 0.00049 2.22341 94 B 9 dx2y2 Ryd( 3d) 0.00004 2.05335 95 B 9 dz2 Ryd( 3d) 0.00046 2.48252 96 B 10 S Cor( 1S) 0.99933 -6.23102 97 B 10 S Val( 2S) 0.34708 0.37062 98 B 10 S Ryd( 3S) 0.00270 1.66020 99 B 10 S Ryd( 4S) 0.00002 3.94137 100 B 10 px Val( 2p) 0.43089 0.47930 101 B 10 px Ryd( 3p) 0.00215 1.13432 102 B 10 py Val( 2p) 0.15637 0.41975 103 B 10 py Ryd( 3p) 0.00040 0.92149 104 B 10 pz Val( 2p) 0.38506 0.40103 105 B 10 pz Ryd( 3p) 0.00111 0.90153 106 B 10 dxy Ryd( 3d) 0.00032 2.26401 107 B 10 dxz Ryd( 3d) 0.00046 2.18696 108 B 10 dyz Ryd( 3d) 0.00037 1.84635 109 B 10 dx2y2 Ryd( 3d) 0.00033 2.35138 110 B 10 dz2 Ryd( 3d) 0.00020 2.21075 111 H 11 S Val( 1S) 0.54669 0.35213 112 H 11 S Ryd( 2S) 0.00034 1.05725 113 H 11 px Ryd( 2p) 0.00016 3.28196 114 H 11 py Ryd( 2p) 0.00002 2.71895 115 H 11 pz Ryd( 2p) 0.00003 2.66405 116 H 12 S Val( 1S) 0.54669 0.35213 117 H 12 S Ryd( 2S) 0.00034 1.05725 118 H 12 px Ryd( 2p) 0.00016 3.28196 119 H 12 py Ryd( 2p) 0.00002 2.71895 120 H 12 pz Ryd( 2p) 0.00003 2.66405 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.03210 0.00000 0.53160 0.00050 0.53210 H 2 -0.04723 0.00000 0.54669 0.00054 0.54723 H 3 -0.03210 0.00000 0.53160 0.00050 0.53210 H 4 -0.04723 0.00000 0.54669 0.00054 0.54723 B 5 0.17323 0.99933 1.31939 0.00805 2.32677 B 6 -0.21989 0.99931 1.71084 0.00974 2.71989 B 7 0.17322 0.99933 1.31940 0.00805 2.32678 B 8 0.17322 0.99933 1.31940 0.00805 2.32678 B 9 -0.21989 0.99931 1.71084 0.00974 2.71989 B 10 0.17323 0.99933 1.31939 0.00805 2.32677 H 11 -0.04723 0.00000 0.54669 0.00054 0.54723 H 12 -0.04723 0.00000 0.54669 0.00054 0.54723 ======================================================================= * Total * 0.00000 5.99595 11.94922 0.05483 18.00000 Natural Population -------------------------------------------------------- Core 5.99595 ( 99.9324% of 6) Valence 11.94922 ( 99.5768% of 12) Natural Minimal Basis 17.94517 ( 99.6954% of 18) Natural Rydberg Basis 0.05483 ( 0.3046% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.53) H 2 1S( 0.55) H 3 1S( 0.53) H 4 1S( 0.55) B 5 [core]2S( 0.35)2p( 0.97) B 6 [core]2S( 0.36)2p( 1.35)3p( 0.01) B 7 [core]2S( 0.35)2p( 0.97) B 8 [core]2S( 0.35)2p( 0.97) B 9 [core]2S( 0.36)2p( 1.35)3p( 0.01) B 10 [core]2S( 0.35)2p( 0.97) H 11 1S( 0.55) H 12 1S( 0.55) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 14.47173 3.52827 6 6 0 6 6 0 0.18 2(2) 0.90 14.47173 3.52827 6 6 0 6 6 0 0.18 3(1) 0.80 14.47173 3.52827 6 6 0 6 6 0 0.18 4(2) 0.80 14.47173 3.52827 6 6 0 6 6 0 0.18 The hybrids on atom 6 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.200 to 0.250 and the NBO search repeated. The hybrids on atom 6 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.250 to 0.300 and the NBO search repeated. The hybrids on atom 6 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.300 to 0.350 and the NBO search repeated. The hybrids on atom 6 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.350 to 0.400 and the NBO search repeated. The hybrids on atom 6 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.400 to 0.450 and the NBO search repeated. The hybrids on atom 6 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.450 to 0.500 and the NBO search repeated. The hybrids on atom 6 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.500 to 0.550 and the NBO search repeated. 5(1) 0.70 16.55854 1.44146 6 12 0 0 0 0 0.18 6(2) 0.70 16.56796 1.43204 6 12 0 0 0 0 0.18 7(3) 0.70 16.56602 1.43398 6 12 0 0 0 0 0.18 8(4) 0.70 16.56603 1.43397 6 12 0 0 0 0 0.18 9(5) 0.70 16.55854 1.44146 6 12 0 0 0 0 0.18 10(6) 0.70 16.56608 1.43392 6 12 0 0 0 0 0.18 11(7) 0.70 16.56602 1.43398 6 12 0 0 0 0 0.18 12(8) 0.70 16.56603 1.43397 6 12 0 0 0 0 0.18 13(9) 0.70 16.55854 1.44146 6 12 0 0 0 0 0.18 14(1) 0.60 16.56796 1.43204 6 12 0 0 0 0 0.18 15(2) 0.60 16.56602 1.43398 6 12 0 0 0 0 0.18 16(3) 0.60 16.56603 1.43397 6 12 0 0 0 0 0.18 17(4) 0.60 16.55854 1.44146 6 12 0 0 0 0 0.18 18(5) 0.60 16.56608 1.43392 6 12 0 0 0 0 0.18 19(6) 0.60 16.56602 1.43398 6 12 0 0 0 0 0.18 20(7) 0.60 16.56603 1.43397 6 12 0 0 0 0 0.18 21(8) 0.60 16.55854 1.44146 6 12 0 0 0 0 0.18 22(9) 0.60 16.56608 1.43392 6 12 0 0 0 0 0.18 23(1) 0.50 13.73219 4.26781 6 6 0 6 0 2 0.24 24(2) 0.50 13.71283 4.28717 6 6 0 6 0 2 0.24 25(3) 0.50 13.80072 4.19928 6 6 0 6 0 2 0.24 26(4) 0.50 13.80072 4.19928 6 6 0 6 0 2 0.24 27(1) 0.70 16.56796 1.43204 6 12 0 0 0 0 0.18 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 5.99591 ( 99.932% of 6) Valence Lewis 10.57205 ( 88.100% of 12) ================== ============================ Total Lewis 16.56796 ( 92.044% of 18) ----------------------------------------------------- Valence non-Lewis 1.41643 ( 7.869% of 18) Rydberg non-Lewis 0.01561 ( 0.087% of 18) ================== ============================ Total non-Lewis 1.43204 ( 7.956% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99280) BD ( 1) H 1 - B 9 ( 52.98%) 0.7279* H 1 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0028 0.0000 0.0000 0.0167 ( 47.02%) 0.6857* B 9 s( 35.95%)p 1.78( 64.01%)d 0.00( 0.04%) -0.0005 0.5973 0.0523 0.0002 -0.0193 -0.0005 -0.0060 -0.0001 -0.7997 -0.0147 0.0000 -0.0006 -0.0002 0.0000 0.0195 2. (0.99342) BD ( 1) H 2 - B 8 ( 54.67%) 0.7394* H 2 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0010 -0.0052 0.0164 0.0000 ( 45.33%) 0.6732* B 8 s( 39.32%)p 1.54( 60.63%)d 0.00( 0.05%) -0.0005 0.6247 0.0539 0.0005 0.2361 0.0087 -0.7414 -0.0275 -0.0001 0.0000 -0.0110 0.0000 0.0000 -0.0156 -0.0129 3. (0.99280) BD ( 1) H 3 - B 6 ( 52.98%) 0.7279* H 3 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0028 0.0000 0.0000 -0.0167 ( 47.02%) 0.6857* B 6 s( 35.95%)p 1.78( 64.01%)d 0.00( 0.04%) -0.0005 0.5973 0.0523 0.0002 0.0193 0.0005 0.0060 0.0001 0.7997 0.0147 0.0000 -0.0006 -0.0002 0.0000 0.0195 4. (0.99342) BD ( 1) H 4 - B 7 ( 54.67%) 0.7394* H 4 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0010 0.0052 -0.0164 0.0000 ( 45.33%) 0.6732* B 7 s( 39.32%)p 1.54( 60.63%)d 0.00( 0.05%) -0.0005 0.6247 0.0539 0.0005 -0.2361 -0.0087 0.7414 0.0275 0.0001 0.0000 -0.0110 0.0000 0.0000 -0.0156 -0.0129 5. (0.77214) BD ( 1) B 5 - B 9 ( 46.64%) 0.6829* B 5 s( 22.02%)p 3.54( 77.89%)d 0.00( 0.09%) -0.0003 0.4681 -0.0319 0.0006 0.3640 -0.0360 0.1161 -0.0114 -0.7940 -0.0344 0.0062 -0.0254 -0.0081 0.0087 -0.0071 ( 53.36%) 0.7305* B 9 s( 6.29%)p14.89( 93.61%)d 0.02( 0.10%) -0.0010 0.2502 -0.0168 0.0002 -0.8993 -0.0209 -0.2863 -0.0066 0.2103 -0.0284 -0.0004 -0.0294 -0.0093 -0.0006 0.0044 6. (0.99537) BD ( 1) B 5 - H 12 ( 45.60%) 0.6753* B 5 s( 33.08%)p 2.02( 66.87%)d 0.00( 0.05%) -0.0005 0.5723 0.0570 0.0004 -0.7771 -0.0235 -0.2474 -0.0075 -0.0556 -0.0024 0.0103 -0.0018 -0.0006 0.0146 -0.0121 ( 54.40%) 0.7375* H 12 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0010 0.0164 0.0052 0.0000 7. (0.76615) BD ( 1) B 6 - B 7 ( 52.45%) 0.7242* B 6 s( 28.79%)p 2.47( 71.14%)d 0.00( 0.07%) -0.0013 0.5356 -0.0320 0.0004 -0.4351 -0.0100 0.6030 0.0140 -0.3933 0.0587 0.0004 0.0142 -0.0197 0.0006 0.0096 ( 47.55%) 0.6896* B 7 s( 30.35%)p 2.29( 69.57%)d 0.00( 0.08%) -0.0003 0.5497 -0.0369 0.0007 0.1344 -0.0134 -0.4200 0.0421 0.7060 0.0306 -0.0073 0.0072 -0.0226 -0.0102 -0.0084 8. (0.76615) BD ( 1) B 6 - B 8 ( 52.45%) 0.7242* B 6 s( 28.79%)p 2.47( 71.14%)d 0.00( 0.07%) -0.0013 0.5356 -0.0320 0.0004 -0.0064 -0.0001 -0.7435 -0.0172 -0.3935 0.0586 0.0004 0.0002 0.0243 0.0005 0.0096 ( 47.55%) 0.6896* B 8 s( 30.35%)p 2.29( 69.57%)d 0.00( 0.08%) -0.0003 0.5497 -0.0369 0.0007 -0.1330 0.0134 0.4202 -0.0421 0.7061 0.0306 -0.0072 -0.0072 0.0226 -0.0103 -0.0084 9. (0.77214) BD ( 1) B 6 - B 10 ( 53.36%) 0.7305* B 6 s( 6.29%)p14.89( 93.61%)d 0.02( 0.10%) -0.0010 0.2502 -0.0168 0.0002 0.8993 0.0209 0.2863 0.0066 -0.2103 0.0284 -0.0004 -0.0294 -0.0093 -0.0006 0.0044 ( 46.64%) 0.6829* B 10 s( 22.02%)p 3.54( 77.89%)d 0.00( 0.09%) -0.0003 0.4681 -0.0319 0.0006 -0.3640 0.0360 -0.1161 0.0114 0.7940 0.0344 0.0062 -0.0254 -0.0081 0.0087 -0.0071 10. (0.76615) BD ( 1) B 7 - B 9 ( 47.55%) 0.6896* B 7 s( 30.35%)p 2.29( 69.57%)d 0.00( 0.08%) 0.0003 -0.5497 0.0369 -0.0007 -0.1330 0.0134 0.4202 -0.0421 0.7061 0.0306 0.0072 0.0072 -0.0226 0.0103 0.0084 ( 52.45%) 0.7242* B 9 s( 28.79%)p 2.47( 71.14%)d 0.00( 0.07%) 0.0013 -0.5356 0.0320 -0.0004 -0.0064 -0.0001 -0.7435 -0.0172 -0.3936 0.0586 -0.0004 -0.0002 -0.0243 -0.0005 -0.0096 11. (0.76615) BD ( 1) B 8 - B 9 ( 47.55%) 0.6896* B 8 s( 30.35%)p 2.29( 69.57%)d 0.00( 0.08%) -0.0003 0.5497 -0.0369 0.0007 -0.1344 0.0134 0.4200 -0.0421 -0.7060 -0.0306 -0.0073 0.0072 -0.0226 -0.0102 -0.0084 ( 52.45%) 0.7242* B 9 s( 28.79%)p 2.47( 71.14%)d 0.00( 0.07%) -0.0013 0.5356 -0.0320 0.0004 0.4351 0.0100 -0.6030 -0.0140 0.3933 -0.0587 0.0004 0.0142 -0.0197 0.0006 0.0096 12. (0.99537) BD ( 1) B 10 - H 11 ( 45.60%) 0.6753* B 10 s( 33.08%)p 2.02( 66.87%)d 0.00( 0.05%) -0.0005 0.5723 0.0570 0.0004 0.7771 0.0235 0.2474 0.0075 0.0556 0.0024 0.0103 -0.0018 -0.0006 0.0146 -0.0121 ( 54.40%) 0.7375* H 11 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0010 -0.0164 -0.0052 0.0000 13. (0.99934) CR ( 1) B 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 -0.0003 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (0.99928) CR ( 1) B 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0019 -0.0001 0.0000 0.0003 0.0000 0.0001 0.0000 -0.0008 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 15. (0.99934) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0006 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (0.99934) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (0.99928) CR ( 1) B 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0019 -0.0001 0.0000 -0.0003 0.0000 -0.0001 0.0000 0.0008 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 18. (0.99934) CR ( 1) B 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0003 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (0.36293) LP*( 1) B 5 s( 44.90%)p 1.23( 55.02%)d 0.00( 0.08%) 0.0000 0.6691 -0.0374 0.0005 0.4077 -0.0516 0.1296 -0.0164 0.6030 0.0240 0.0090 0.0195 0.0062 0.0127 -0.0098 20. (0.12570) LP*( 2) B 5 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 -0.3030 -0.0023 0.9517 0.0074 0.0003 0.0000 0.0393 0.0000 0.0000 -0.0278 0.0000 21. (0.12570) LP*( 1) B 7 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 0.9517 0.0074 0.3030 0.0023 -0.0010 0.0000 -0.0393 0.0000 0.0000 0.0278 0.0000 22. (0.12570) LP*( 1) B 8 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 0.9517 0.0074 0.3030 0.0023 -0.0010 0.0000 0.0393 0.0000 0.0000 -0.0278 0.0000 23. (0.36293) LP*( 1) B 10 s( 44.90%)p 1.23( 55.02%)d 0.00( 0.08%) 0.0000 0.6691 -0.0374 0.0005 -0.4077 0.0516 -0.1296 0.0164 -0.6030 -0.0240 0.0090 0.0195 0.0062 0.0127 -0.0098 24. (0.12570) LP*( 2) B 10 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 -0.3030 -0.0023 0.9517 0.0074 0.0003 0.0000 -0.0393 0.0000 0.0001 0.0278 0.0000 25. (0.00030) RY*( 1) H 1 s( 99.44%)p 0.01( 0.56%) -0.0015 0.9972 0.0001 0.0000 -0.0751 26. (0.00002) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 27. (0.00002) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 28. (0.00000) RY*( 4) H 1 s( 0.59%)p99.99( 99.41%) 29. (0.00034) RY*( 1) H 2 s( 99.66%)p 0.00( 0.34%) 0.0020 0.9983 0.0177 -0.0556 -0.0001 30. (0.00003) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*( 3) H 2 s( 0.34%)p99.99( 99.66%) 32. (0.00000) RY*( 4) H 2 s( 0.03%)p99.99( 99.97%) 33. (0.00030) RY*( 1) H 3 s( 99.44%)p 0.01( 0.56%) -0.0015 0.9972 -0.0001 0.0000 0.0751 34. (0.00002) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 35. (0.00002) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 36. (0.00000) RY*( 4) H 3 s( 0.59%)p99.99( 99.41%) 37. (0.00034) RY*( 1) H 4 s( 99.66%)p 0.00( 0.34%) 0.0020 0.9983 -0.0177 0.0556 0.0000 38. (0.00003) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 3) H 4 s( 0.34%)p99.99( 99.66%) 40. (0.00000) RY*( 4) H 4 s( 0.03%)p99.99( 99.97%) 41. (0.00069) RY*( 1) B 5 s( 8.20%)p11.07( 90.79%)d 0.12( 1.01%) 0.0000 0.0638 0.2471 0.1300 0.0342 0.9072 0.0109 0.2888 0.0018 -0.0113 0.0448 0.0011 0.0004 0.0632 -0.0638 42. (0.00051) RY*( 2) B 5 s( 0.00%)p 1.00( 98.90%)d 0.01( 1.10%) 0.0000 0.0022 0.0023 0.0013 0.0012 0.0106 0.0004 0.0030 -0.0382 0.9937 0.0005 -0.0999 -0.0318 0.0006 0.0007 43. (0.00036) RY*( 3) B 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 -0.0015 0.0000 0.0000 0.0007 -0.3034 0.9529 -0.0004 0.0003 44. (0.00020) RY*( 4) B 5 s( 0.00%)p 1.00( 99.21%)d 0.01( 0.79%) 0.0000 0.0000 0.0001 -0.0001 -0.0036 0.3021 0.0114 -0.9491 0.0000 -0.0003 -0.0725 0.0004 -0.0014 0.0511 0.0002 45. (0.00019) RY*( 5) B 5 s( 12.10%)p 0.04( 0.48%)d 7.22( 87.42%) 0.0000 -0.0354 -0.2395 0.2498 -0.0140 -0.0643 -0.0045 -0.0208 0.0002 0.0008 0.4254 -0.0011 -0.0002 0.6003 -0.5769 46. (0.00006) RY*( 6) B 5 s( 0.36%)p 0.02( 0.01%)d99.99( 99.63%) 47. (0.00002) RY*( 7) B 5 s( 0.00%)p 1.00( 1.21%)d81.54( 98.79%) 48. (0.00002) RY*( 8) B 5 s( 88.12%)p 0.09( 8.17%)d 0.04( 3.71%) 49. (0.00000) RY*( 9) B 5 s( 91.21%)p 0.01( 0.66%)d 0.09( 8.14%) 50. (0.00000) RY*(10) B 5 s( 0.00%)p 1.00( 1.02%)d97.26( 98.98%) 51. (0.00093) RY*( 1) B 6 s( 10.06%)p 8.93( 89.85%)d 0.01( 0.09%) 0.0000 0.0765 0.2835 0.1202 -0.0001 -0.0002 0.0000 0.0000 -0.0590 -0.9460 0.0005 0.0001 0.0000 0.0007 0.0299 52. (0.00063) RY*( 2) B 6 s( 0.00%)p 1.00( 98.73%)d 0.01( 1.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0193 0.9935 0.0000 0.0000 -0.0001 0.0000 0.1125 -0.0005 0.0000 53. (0.00063) RY*( 3) B 6 s( 0.00%)p 1.00( 98.73%)d 0.01( 1.27%) 0.0000 0.0000 0.0001 -0.0001 -0.0194 0.9935 0.0000 0.0000 0.0000 -0.0002 -0.0011 0.1125 0.0000 -0.0013 -0.0002 54. (0.00032) RY*( 4) B 6 s( 11.35%)p 0.01( 0.11%)d 7.80( 88.53%) 0.0000 0.0215 0.2767 -0.1911 0.0000 -0.0001 0.0000 0.0000 -0.0118 0.0313 -0.0003 -0.0012 -0.0001 -0.0005 -0.9409 55. (0.00007) RY*( 5) B 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 56. (0.00002) RY*( 6) B 6 s( 0.00%)p 1.00( 1.37%)d71.88( 98.63%) 57. (0.00002) RY*( 7) B 6 s( 84.92%)p 0.11( 9.48%)d 0.07( 5.61%) 58. (0.00002) RY*( 8) B 6 s( 0.00%)p 1.00( 1.37%)d71.87( 98.63%) 59. (0.00000) RY*( 9) B 6 s( 93.84%)p 0.00( 0.45%)d 0.06( 5.71%) 60. (0.00000) RY*(10) B 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 61. (0.00069) RY*( 1) B 7 s( 8.19%)p11.09( 90.79%)d 0.12( 1.02%) 0.0000 0.0622 0.2472 0.1301 0.0106 0.2889 -0.0332 -0.9073 0.0000 -0.0003 -0.0448 -0.0004 -0.0001 -0.0632 -0.0646 62. (0.00051) RY*( 2) B 7 s( 0.00%)p 1.00( 98.90%)d 0.01( 1.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 0.0000 0.0000 -0.0396 0.9937 0.0001 -0.0319 0.1000 -0.0001 0.0000 63. (0.00036) RY*( 3) B 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0001 0.0000 -0.0002 0.0000 -0.0004 0.0000 0.0000 0.0001 0.9529 0.3034 0.0004 -0.0013 64. (0.00020) RY*( 4) B 7 s( 0.00%)p 1.00( 99.21%)d 0.01( 0.79%) 0.0000 -0.0003 -0.0018 0.0018 -0.0115 0.9489 -0.0035 0.3026 0.0000 -0.0012 -0.0754 0.0003 0.0001 0.0469 -0.0042 65. (0.00019) RY*( 5) B 7 s( 12.10%)p 0.04( 0.49%)d 7.23( 87.41%) 0.0000 -0.0356 -0.2396 0.2497 -0.0044 -0.0275 0.0142 0.0626 0.0000 0.0000 -0.4247 -0.0005 0.0001 -0.6005 -0.5773 66. (0.00006) RY*( 6) B 7 s( 0.37%)p 0.02( 0.01%)d99.99( 99.62%) 67. (0.00002) RY*( 7) B 7 s( 88.12%)p 0.09( 8.17%)d 0.04( 3.71%) 68. (0.00002) RY*( 8) B 7 s( 0.00%)p 1.00( 1.21%)d81.45( 98.79%) 69. (0.00000) RY*( 9) B 7 s( 91.21%)p 0.01( 0.66%)d 0.09( 8.13%) 70. (0.00000) RY*(10) B 7 s( 0.00%)p 1.00( 1.02%)d97.25( 98.98%) 71. (0.00069) RY*( 1) B 8 s( 8.19%)p11.09( 90.79%)d 0.12( 1.02%) 0.0000 0.0622 0.2472 0.1301 -0.0106 -0.2888 0.0332 0.9073 0.0000 0.0003 -0.0448 -0.0004 -0.0001 -0.0632 -0.0646 72. (0.00051) RY*( 2) B 8 s( 0.00%)p 1.00( 98.90%)d 0.01( 1.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 0.0000 0.0000 -0.0396 0.9937 -0.0001 0.0318 -0.1000 0.0001 0.0000 73. (0.00036) RY*( 3) B 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0001 0.0000 0.0003 0.0000 0.0005 0.0000 0.0000 0.0001 0.9529 0.3034 0.0004 -0.0013 74. (0.00020) RY*( 4) B 8 s( 0.00%)p 1.00( 99.21%)d 0.01( 0.79%) 0.0000 -0.0003 -0.0018 0.0018 0.0115 -0.9489 0.0035 -0.3026 0.0000 0.0012 -0.0754 0.0004 0.0002 0.0469 -0.0042 75. (0.00019) RY*( 5) B 8 s( 12.10%)p 0.04( 0.49%)d 7.23( 87.41%) 0.0000 -0.0356 -0.2396 0.2497 0.0044 0.0275 -0.0142 -0.0626 0.0000 0.0000 -0.4247 -0.0005 0.0001 -0.6004 -0.5773 76. (0.00006) RY*( 6) B 8 s( 0.37%)p 0.02( 0.01%)d99.99( 99.62%) 77. (0.00002) RY*( 7) B 8 s( 88.12%)p 0.09( 8.17%)d 0.04( 3.71%) 78. (0.00002) RY*( 8) B 8 s( 0.00%)p 1.00( 1.21%)d81.45( 98.79%) 79. (0.00000) RY*( 9) B 8 s( 91.21%)p 0.01( 0.66%)d 0.09( 8.13%) 80. (0.00000) RY*(10) B 8 s( 0.00%)p 1.00( 1.02%)d97.26( 98.98%) 81. (0.00093) RY*( 1) B 9 s( 10.06%)p 8.93( 89.85%)d 0.01( 0.09%) 0.0000 0.0765 0.2835 0.1202 0.0001 0.0002 0.0000 0.0000 0.0590 0.9460 0.0005 0.0001 0.0000 0.0007 0.0299 82. (0.00063) RY*( 2) B 9 s( 0.00%)p 1.00( 98.73%)d 0.01( 1.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0193 0.9935 0.0000 0.0000 0.0001 0.0000 -0.1125 0.0005 0.0000 83. (0.00063) RY*( 3) B 9 s( 0.00%)p 1.00( 98.73%)d 0.01( 1.27%) 0.0000 0.0000 0.0001 -0.0001 0.0194 -0.9935 0.0000 0.0000 0.0000 0.0002 -0.0011 0.1125 0.0000 -0.0013 -0.0002 84. (0.00032) RY*( 4) B 9 s( 11.35%)p 0.01( 0.11%)d 7.80( 88.53%) 0.0000 0.0215 0.2767 -0.1911 0.0000 0.0001 0.0000 0.0000 0.0118 -0.0313 -0.0003 -0.0012 -0.0001 -0.0005 -0.9409 85. (0.00007) RY*( 5) B 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 86. (0.00002) RY*( 6) B 9 s( 0.00%)p 1.00( 1.37%)d71.87( 98.63%) 87. (0.00002) RY*( 7) B 9 s( 84.92%)p 0.11( 9.48%)d 0.07( 5.61%) 88. (0.00002) RY*( 8) B 9 s( 0.00%)p 1.00( 1.37%)d71.87( 98.63%) 89. (0.00000) RY*( 9) B 9 s( 93.84%)p 0.00( 0.45%)d 0.06( 5.71%) 90. (0.00000) RY*(10) B 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 91. (0.00069) RY*( 1) B 10 s( 8.20%)p11.07( 90.79%)d 0.12( 1.01%) 0.0000 0.0638 0.2471 0.1300 -0.0342 -0.9072 -0.0109 -0.2888 -0.0018 0.0114 0.0448 0.0011 0.0004 0.0632 -0.0638 92. (0.00051) RY*( 2) B 10 s( 0.00%)p 1.00( 98.90%)d 0.01( 1.10%) 0.0000 0.0022 0.0023 0.0013 -0.0012 -0.0106 -0.0004 -0.0031 0.0382 -0.9937 0.0005 -0.0999 -0.0318 0.0006 0.0007 93. (0.00036) RY*( 3) B 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0014 0.0000 0.0000 0.0007 -0.3034 0.9529 -0.0004 0.0003 94. (0.00020) RY*( 4) B 10 s( 0.00%)p 1.00( 99.21%)d 0.01( 0.79%) 0.0000 0.0000 0.0001 -0.0001 0.0036 -0.3021 -0.0114 0.9491 0.0000 0.0003 -0.0725 0.0004 -0.0013 0.0511 0.0002 95. (0.00019) RY*( 5) B 10 s( 12.10%)p 0.04( 0.48%)d 7.22( 87.42%) 0.0000 -0.0354 -0.2395 0.2498 0.0140 0.0643 0.0045 0.0208 -0.0002 -0.0007 0.4254 -0.0011 -0.0002 0.6003 -0.5769 96. (0.00006) RY*( 6) B 10 s( 0.36%)p 0.02( 0.01%)d99.99( 99.63%) 97. (0.00002) RY*( 7) B 10 s( 0.00%)p 1.00( 1.21%)d81.54( 98.79%) 98. (0.00002) RY*( 8) B 10 s( 88.12%)p 0.09( 8.17%)d 0.04( 3.71%) 99. (0.00000) RY*( 9) B 10 s( 91.21%)p 0.01( 0.66%)d 0.09( 8.14%) 100. (0.00000) RY*(10) B 10 s( 0.00%)p 1.00( 1.02%)d97.25( 98.98%) 101. (0.00034) RY*( 1) H 11 s( 99.66%)p 0.00( 0.34%) 0.0020 0.9983 0.0556 0.0177 -0.0001 102. (0.00003) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 103. (0.00000) RY*( 3) H 11 s( 0.03%)p99.99( 99.97%) 104. (0.00000) RY*( 4) H 11 s( 0.34%)p99.99( 99.66%) 105. (0.00034) RY*( 1) H 12 s( 99.66%)p 0.00( 0.34%) 0.0020 0.9983 -0.0556 -0.0177 0.0002 106. (0.00003) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 107. (0.00000) RY*( 3) H 12 s( 0.03%)p99.99( 99.97%) 108. (0.00000) RY*( 4) H 12 s( 0.34%)p99.99( 99.66%) 109. (0.01220) BD*( 1) H 1 - B 9 ( 47.02%) 0.6857* H 1 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0028 0.0000 0.0000 -0.0167 ( 52.98%) -0.7279* B 9 s( 35.95%)p 1.78( 64.01%)d 0.00( 0.04%) 0.0005 -0.5973 -0.0523 -0.0002 0.0193 0.0005 0.0060 0.0001 0.7997 0.0147 0.0000 0.0006 0.0002 0.0000 -0.0195 110. (0.00820) BD*( 1) H 2 - B 8 ( 45.33%) 0.6732* H 2 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0010 0.0052 -0.0164 0.0000 ( 54.67%) -0.7394* B 8 s( 39.32%)p 1.54( 60.63%)d 0.00( 0.05%) 0.0005 -0.6247 -0.0539 -0.0005 -0.2361 -0.0087 0.7414 0.0275 0.0001 0.0000 0.0110 0.0000 0.0000 0.0156 0.0129 111. (0.01220) BD*( 1) H 3 - B 6 ( 47.02%) 0.6857* H 3 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0028 0.0000 0.0000 0.0167 ( 52.98%) -0.7279* B 6 s( 35.95%)p 1.78( 64.01%)d 0.00( 0.04%) 0.0005 -0.5973 -0.0523 -0.0002 -0.0193 -0.0005 -0.0060 -0.0001 -0.7997 -0.0147 0.0000 0.0006 0.0002 0.0000 -0.0195 112. (0.00820) BD*( 1) H 4 - B 7 ( 45.33%) 0.6732* H 4 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0010 -0.0052 0.0164 0.0000 ( 54.67%) -0.7394* B 7 s( 39.32%)p 1.54( 60.63%)d 0.00( 0.05%) 0.0005 -0.6247 -0.0539 -0.0005 0.2361 0.0087 -0.7414 -0.0275 -0.0001 0.0000 0.0110 0.0000 0.0000 0.0156 0.0129 113. (0.03050) BD*( 1) B 5 - B 9 ( 53.36%) 0.7305* B 5 s( 22.02%)p 3.54( 77.89%)d 0.00( 0.09%) -0.0003 0.4681 -0.0319 0.0006 0.3640 -0.0360 0.1161 -0.0114 -0.7940 -0.0344 0.0062 -0.0254 -0.0081 0.0087 -0.0071 ( 46.64%) -0.6829* B 9 s( 6.29%)p14.89( 93.61%)d 0.02( 0.10%) -0.0010 0.2502 -0.0168 0.0002 -0.8993 -0.0209 -0.2863 -0.0066 0.2103 -0.0284 -0.0004 -0.0294 -0.0093 -0.0006 0.0044 114. (0.01187) BD*( 1) B 5 - H 12 ( 54.40%) 0.7375* B 5 s( 33.08%)p 2.02( 66.87%)d 0.00( 0.05%) -0.0005 0.5723 0.0570 0.0004 -0.7771 -0.0235 -0.2474 -0.0075 -0.0556 -0.0024 0.0103 -0.0018 -0.0006 0.0146 -0.0121 ( 45.60%) -0.6753* H 12 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0010 0.0164 0.0052 0.0000 115. (0.01556) BD*( 1) B 6 - B 7 ( 47.55%) 0.6896* B 6 s( 28.79%)p 2.47( 71.14%)d 0.00( 0.07%) 0.0013 -0.5356 0.0320 -0.0004 0.4351 0.0100 -0.6030 -0.0140 0.3933 -0.0587 -0.0004 -0.0142 0.0197 -0.0006 -0.0096 ( 52.45%) -0.7242* B 7 s( 30.35%)p 2.29( 69.57%)d 0.00( 0.08%) 0.0003 -0.5497 0.0369 -0.0007 -0.1344 0.0134 0.4200 -0.0421 -0.7060 -0.0306 0.0073 -0.0072 0.0226 0.0102 0.0084 116. (0.01556) BD*( 1) B 6 - B 8 ( 47.55%) 0.6896* B 6 s( 28.79%)p 2.47( 71.14%)d 0.00( 0.07%) 0.0013 -0.5356 0.0320 -0.0004 0.0064 0.0001 0.7435 0.0172 0.3935 -0.0586 -0.0004 -0.0002 -0.0243 -0.0005 -0.0096 ( 52.45%) -0.7242* B 8 s( 30.35%)p 2.29( 69.57%)d 0.00( 0.08%) 0.0003 -0.5497 0.0369 -0.0007 0.1330 -0.0134 -0.4202 0.0421 -0.7061 -0.0306 0.0072 0.0072 -0.0226 0.0103 0.0084 117. (0.03050) BD*( 1) B 6 - B 10 ( 46.64%) 0.6829* B 6 s( 6.29%)p14.89( 93.61%)d 0.02( 0.10%) 0.0010 -0.2502 0.0168 -0.0002 -0.8993 -0.0209 -0.2863 -0.0066 0.2103 -0.0284 0.0004 0.0294 0.0093 0.0006 -0.0044 ( 53.36%) -0.7305* B 10 s( 22.02%)p 3.54( 77.89%)d 0.00( 0.09%) 0.0003 -0.4681 0.0319 -0.0006 0.3640 -0.0360 0.1161 -0.0114 -0.7940 -0.0344 -0.0062 0.0254 0.0081 -0.0087 0.0071 118. (0.01556) BD*( 1) B 7 - B 9 ( 52.45%) 0.7242* B 7 s( 30.35%)p 2.29( 69.57%)d 0.00( 0.08%) 0.0003 -0.5497 0.0369 -0.0007 -0.1330 0.0134 0.4202 -0.0421 0.7061 0.0306 0.0072 0.0072 -0.0226 0.0103 0.0084 ( 47.55%) -0.6896* B 9 s( 28.79%)p 2.47( 71.14%)d 0.00( 0.07%) 0.0013 -0.5356 0.0320 -0.0004 -0.0064 -0.0001 -0.7435 -0.0172 -0.3936 0.0586 -0.0004 -0.0002 -0.0243 -0.0005 -0.0096 119. (0.01556) BD*( 1) B 8 - B 9 ( 52.45%) 0.7242* B 8 s( 30.35%)p 2.29( 69.57%)d 0.00( 0.08%) -0.0003 0.5497 -0.0369 0.0007 -0.1344 0.0134 0.4200 -0.0421 -0.7060 -0.0306 -0.0073 0.0072 -0.0226 -0.0102 -0.0084 ( 47.55%) -0.6896* B 9 s( 28.79%)p 2.47( 71.14%)d 0.00( 0.07%) -0.0013 0.5356 -0.0320 0.0004 0.4351 0.0100 -0.6030 -0.0140 0.3933 -0.0587 0.0004 0.0142 -0.0197 0.0006 0.0096 120. (0.01187) BD*( 1) B 10 - H 11 ( 54.40%) 0.7375* B 10 s( 33.08%)p 2.02( 66.87%)d 0.00( 0.05%) -0.0005 0.5723 0.0570 0.0004 0.7771 0.0235 0.2474 0.0075 0.0556 0.0024 0.0103 -0.0018 -0.0006 0.0146 -0.0121 ( 45.60%) -0.6753* H 11 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0010 -0.0164 -0.0052 0.0000 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) H 1 - B 9 0.0 0.0 -- -- -- 178.5 197.3 1.4 3. BD ( 1) H 3 - B 6 180.0 0.0 -- -- -- 1.5 17.3 1.4 5. BD ( 1) B 5 - B 9 133.2 17.7 157.4 17.7 24.3 79.3 197.7 32.5 6. BD ( 1) B 5 - H 12 90.0 197.7 93.9 197.7 4.0 -- -- -- 7. BD ( 1) B 6 - B 7 133.1 107.7 113.7 125.8 24.5 28.3 287.8 18.6 8. BD ( 1) B 6 - B 8 133.2 287.6 113.8 269.5 24.5 28.3 107.6 18.6 9. BD ( 1) B 6 - B 10 133.2 17.7 100.7 17.7 32.5 22.6 197.7 24.3 10. BD ( 1) B 7 - B 9 133.2 287.6 151.7 287.6 18.6 66.2 89.5 24.5 11. BD ( 1) B 8 - B 9 133.1 107.7 151.7 107.8 18.6 66.3 305.8 24.5 12. BD ( 1) B 10 - H 11 90.0 17.7 86.1 17.7 4.0 -- -- -- 19. LP*( 1) B 5 -- -- 30.8 17.6 -- -- -- -- 20. LP*( 2) B 5 -- -- 90.0 107.7 -- -- -- -- 21. LP*( 1) B 7 -- -- 90.1 17.7 -- -- -- -- 22. LP*( 1) B 8 -- -- 90.1 17.7 -- -- -- -- 23. LP*( 1) B 10 -- -- 149.2 197.6 -- -- -- -- 24. LP*( 2) B 10 -- -- 90.0 107.7 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - B 9 / 23. LP*( 1) B 10 2.11 0.43 0.048 1. BD ( 1) H 1 - B 9 /111. BD*( 1) H 3 - B 6 0.30 0.84 0.020 1. BD ( 1) H 1 - B 9 /113. BD*( 1) B 5 - B 9 1.61 0.69 0.043 1. BD ( 1) H 1 - B 9 /118. BD*( 1) B 7 - B 9 0.81 0.74 0.031 1. BD ( 1) H 1 - B 9 /119. BD*( 1) B 8 - B 9 0.81 0.74 0.031 2. BD ( 1) H 2 - B 8 / 20. LP*( 2) B 5 2.24 0.46 0.043 2. BD ( 1) H 2 - B 8 / 24. LP*( 2) B 10 2.24 0.46 0.043 2. BD ( 1) H 2 - B 8 / 51. RY*( 1) B 6 0.28 1.54 0.026 2. BD ( 1) H 2 - B 8 / 81. RY*( 1) B 9 0.28 1.54 0.026 2. BD ( 1) H 2 - B 8 /116. BD*( 1) B 6 - B 8 0.73 0.76 0.030 2. BD ( 1) H 2 - B 8 /119. BD*( 1) B 8 - B 9 0.73 0.76 0.030 3. BD ( 1) H 3 - B 6 / 19. LP*( 1) B 5 2.11 0.43 0.048 3. BD ( 1) H 3 - B 6 /109. BD*( 1) H 1 - B 9 0.30 0.84 0.020 3. BD ( 1) H 3 - B 6 /115. BD*( 1) B 6 - B 7 0.81 0.74 0.031 3. BD ( 1) H 3 - B 6 /116. BD*( 1) B 6 - B 8 0.81 0.74 0.031 3. BD ( 1) H 3 - B 6 /117. BD*( 1) B 6 - B 10 1.61 0.69 0.043 4. BD ( 1) H 4 - B 7 / 20. LP*( 2) B 5 2.24 0.46 0.043 4. BD ( 1) H 4 - B 7 / 24. LP*( 2) B 10 2.24 0.46 0.043 4. BD ( 1) H 4 - B 7 / 51. RY*( 1) B 6 0.28 1.54 0.026 4. BD ( 1) H 4 - B 7 / 81. RY*( 1) B 9 0.28 1.54 0.026 4. BD ( 1) H 4 - B 7 /115. BD*( 1) B 6 - B 7 0.73 0.76 0.030 4. BD ( 1) H 4 - B 7 /118. BD*( 1) B 7 - B 9 0.73 0.76 0.030 5. BD ( 1) B 5 - B 9 / 19. LP*( 1) B 5 4.33 0.26 0.046 5. BD ( 1) B 5 - B 9 / 21. LP*( 1) B 7 16.56 0.28 0.090 5. BD ( 1) B 5 - B 9 / 22. LP*( 1) B 8 16.56 0.28 0.090 5. BD ( 1) B 5 - B 9 / 23. LP*( 1) B 10 8.07 0.26 0.063 5. BD ( 1) B 5 - B 9 / 53. RY*( 3) B 6 0.37 0.77 0.024 5. BD ( 1) B 5 - B 9 / 83. RY*( 3) B 9 0.36 0.77 0.024 5. BD ( 1) B 5 - B 9 / 92. RY*( 2) B 10 0.61 0.76 0.031 5. BD ( 1) B 5 - B 9 /110. BD*( 1) H 2 - B 8 1.62 0.67 0.047 5. BD ( 1) B 5 - B 9 /111. BD*( 1) H 3 - B 6 0.89 0.66 0.035 5. BD ( 1) B 5 - B 9 /112. BD*( 1) H 4 - B 7 1.62 0.67 0.047 5. BD ( 1) B 5 - B 9 /115. BD*( 1) B 6 - B 7 0.59 0.57 0.026 5. BD ( 1) B 5 - B 9 /116. BD*( 1) B 6 - B 8 0.59 0.57 0.026 5. BD ( 1) B 5 - B 9 /118. BD*( 1) B 7 - B 9 2.23 0.57 0.051 5. BD ( 1) B 5 - B 9 /119. BD*( 1) B 8 - B 9 2.23 0.57 0.051 6. BD ( 1) B 5 - H 12 / 19. LP*( 1) B 5 1.23 0.45 0.037 6. BD ( 1) B 5 - H 12 / 21. LP*( 1) B 7 1.77 0.46 0.038 6. BD ( 1) B 5 - H 12 / 22. LP*( 1) B 8 1.77 0.46 0.038 6. BD ( 1) B 5 - H 12 / 51. RY*( 1) B 6 0.29 1.54 0.027 6. BD ( 1) B 5 - H 12 / 81. RY*( 1) B 9 0.26 1.54 0.025 6. BD ( 1) B 5 - H 12 /113. BD*( 1) B 5 - B 9 0.88 0.71 0.032 7. BD ( 1) B 6 - B 7 / 19. LP*( 1) B 5 114.05 0.31 0.254 7. BD ( 1) B 6 - B 7 / 20. LP*( 2) B 5 13.22 0.32 0.087 7. BD ( 1) B 6 - B 7 / 23. LP*( 1) B 10 22.57 0.31 0.113 7. BD ( 1) B 6 - B 7 / 24. LP*( 2) B 10 13.24 0.32 0.087 7. BD ( 1) B 6 - B 7 / 42. RY*( 2) B 5 0.31 0.81 0.023 7. BD ( 1) B 6 - B 7 /109. BD*( 1) H 1 - B 9 0.96 0.71 0.037 7. BD ( 1) B 6 - B 7 /110. BD*( 1) H 2 - B 8 0.32 0.72 0.022 7. BD ( 1) B 6 - B 7 /113. BD*( 1) B 5 - B 9 0.56 0.57 0.025 7. BD ( 1) B 6 - B 7 /114. BD*( 1) B 5 - H 12 5.16 0.72 0.087 7. BD ( 1) B 6 - B 7 /117. BD*( 1) B 6 - B 10 6.45 0.57 0.086 7. BD ( 1) B 6 - B 7 /120. BD*( 1) B 10 - H 11 4.08 0.72 0.078 8. BD ( 1) B 6 - B 8 / 19. LP*( 1) B 5 114.07 0.31 0.254 8. BD ( 1) B 6 - B 8 / 20. LP*( 2) B 5 13.22 0.32 0.087 8. BD ( 1) B 6 - B 8 / 23. LP*( 1) B 10 22.56 0.31 0.113 8. BD ( 1) B 6 - B 8 / 24. LP*( 2) B 10 13.24 0.32 0.087 8. BD ( 1) B 6 - B 8 / 42. RY*( 2) B 5 0.31 0.81 0.023 8. BD ( 1) B 6 - B 8 /109. BD*( 1) H 1 - B 9 0.96 0.71 0.037 8. BD ( 1) B 6 - B 8 /112. BD*( 1) H 4 - B 7 0.32 0.72 0.022 8. BD ( 1) B 6 - B 8 /113. BD*( 1) B 5 - B 9 0.56 0.57 0.025 8. BD ( 1) B 6 - B 8 /114. BD*( 1) B 5 - H 12 5.16 0.72 0.087 8. BD ( 1) B 6 - B 8 /117. BD*( 1) B 6 - B 10 6.45 0.57 0.086 8. BD ( 1) B 6 - B 8 /120. BD*( 1) B 10 - H 11 4.08 0.72 0.078 9. BD ( 1) B 6 - B 10 / 19. LP*( 1) B 5 8.07 0.26 0.063 9. BD ( 1) B 6 - B 10 / 21. LP*( 1) B 7 16.56 0.28 0.090 9. BD ( 1) B 6 - B 10 / 22. LP*( 1) B 8 16.56 0.28 0.090 9. BD ( 1) B 6 - B 10 / 23. LP*( 1) B 10 4.33 0.26 0.046 9. BD ( 1) B 6 - B 10 / 42. RY*( 2) B 5 0.61 0.76 0.031 9. BD ( 1) B 6 - B 10 / 53. RY*( 3) B 6 0.36 0.77 0.024 9. BD ( 1) B 6 - B 10 / 83. RY*( 3) B 9 0.37 0.77 0.024 9. BD ( 1) B 6 - B 10 /109. BD*( 1) H 1 - B 9 0.89 0.66 0.035 9. BD ( 1) B 6 - B 10 /110. BD*( 1) H 2 - B 8 1.62 0.67 0.047 9. BD ( 1) B 6 - B 10 /112. BD*( 1) H 4 - B 7 1.62 0.67 0.047 9. BD ( 1) B 6 - B 10 /115. BD*( 1) B 6 - B 7 2.23 0.57 0.051 9. BD ( 1) B 6 - B 10 /116. BD*( 1) B 6 - B 8 2.23 0.57 0.051 9. BD ( 1) B 6 - B 10 /118. BD*( 1) B 7 - B 9 0.59 0.57 0.026 9. BD ( 1) B 6 - B 10 /119. BD*( 1) B 8 - B 9 0.59 0.57 0.026 10. BD ( 1) B 7 - B 9 / 19. LP*( 1) B 5 22.56 0.31 0.113 10. BD ( 1) B 7 - B 9 / 20. LP*( 2) B 5 13.24 0.32 0.087 10. BD ( 1) B 7 - B 9 / 23. LP*( 1) B 10 114.07 0.31 0.254 10. BD ( 1) B 7 - B 9 / 24. LP*( 2) B 10 13.22 0.32 0.087 10. BD ( 1) B 7 - B 9 / 92. RY*( 2) B 10 0.31 0.81 0.023 10. BD ( 1) B 7 - B 9 /110. BD*( 1) H 2 - B 8 0.32 0.72 0.022 10. BD ( 1) B 7 - B 9 /111. BD*( 1) H 3 - B 6 0.96 0.71 0.037 10. BD ( 1) B 7 - B 9 /113. BD*( 1) B 5 - B 9 6.45 0.57 0.086 10. BD ( 1) B 7 - B 9 /114. BD*( 1) B 5 - H 12 4.08 0.72 0.078 10. BD ( 1) B 7 - B 9 /117. BD*( 1) B 6 - B 10 0.56 0.57 0.025 10. BD ( 1) B 7 - B 9 /120. BD*( 1) B 10 - H 11 5.16 0.72 0.087 11. BD ( 1) B 8 - B 9 / 19. LP*( 1) B 5 22.57 0.31 0.113 11. BD ( 1) B 8 - B 9 / 20. LP*( 2) B 5 13.24 0.32 0.087 11. BD ( 1) B 8 - B 9 / 23. LP*( 1) B 10 114.05 0.31 0.254 11. BD ( 1) B 8 - B 9 / 24. LP*( 2) B 10 13.22 0.32 0.087 11. BD ( 1) B 8 - B 9 / 92. RY*( 2) B 10 0.31 0.81 0.023 11. BD ( 1) B 8 - B 9 /111. BD*( 1) H 3 - B 6 0.96 0.71 0.037 11. BD ( 1) B 8 - B 9 /112. BD*( 1) H 4 - B 7 0.32 0.72 0.022 11. BD ( 1) B 8 - B 9 /113. BD*( 1) B 5 - B 9 6.45 0.57 0.086 11. BD ( 1) B 8 - B 9 /114. BD*( 1) B 5 - H 12 4.08 0.72 0.078 11. BD ( 1) B 8 - B 9 /117. BD*( 1) B 6 - B 10 0.56 0.57 0.025 11. BD ( 1) B 8 - B 9 /120. BD*( 1) B 10 - H 11 5.16 0.72 0.087 12. BD ( 1) B 10 - H 11 / 21. LP*( 1) B 7 1.77 0.46 0.038 12. BD ( 1) B 10 - H 11 / 22. LP*( 1) B 8 1.77 0.46 0.038 12. BD ( 1) B 10 - H 11 / 23. LP*( 1) B 10 1.23 0.45 0.037 12. BD ( 1) B 10 - H 11 / 51. RY*( 1) B 6 0.26 1.54 0.025 12. BD ( 1) B 10 - H 11 / 81. RY*( 1) B 9 0.29 1.54 0.027 12. BD ( 1) B 10 - H 11 /117. BD*( 1) B 6 - B 10 0.88 0.71 0.032 13. CR ( 1) B 5 / 19. LP*( 1) B 5 4.49 6.64 0.273 13. CR ( 1) B 5 / 21. LP*( 1) B 7 2.59 6.65 0.177 13. CR ( 1) B 5 / 22. LP*( 1) B 8 2.59 6.65 0.177 13. CR ( 1) B 5 / 53. RY*( 3) B 6 0.31 7.14 0.060 13. CR ( 1) B 5 / 83. RY*( 3) B 9 0.31 7.14 0.060 13. CR ( 1) B 5 /111. BD*( 1) H 3 - B 6 0.29 7.04 0.058 13. CR ( 1) B 5 /117. BD*( 1) B 6 - B 10 0.75 6.90 0.092 14. CR ( 1) B 6 / 19. LP*( 1) B 5 4.88 6.63 0.284 14. CR ( 1) B 6 / 42. RY*( 2) B 5 0.26 7.12 0.054 14. CR ( 1) B 6 / 51. RY*( 1) B 6 0.29 7.72 0.060 14. CR ( 1) B 6 / 62. RY*( 2) B 7 0.26 7.12 0.055 14. CR ( 1) B 6 / 72. RY*( 2) B 8 0.26 7.12 0.055 14. CR ( 1) B 6 / 92. RY*( 2) B 10 0.26 7.12 0.054 14. CR ( 1) B 6 /110. BD*( 1) H 2 - B 8 0.26 7.04 0.054 14. CR ( 1) B 6 /111. BD*( 1) H 3 - B 6 0.27 7.03 0.056 14. CR ( 1) B 6 /112. BD*( 1) H 4 - B 7 0.26 7.04 0.054 14. CR ( 1) B 6 /114. BD*( 1) B 5 - H 12 0.46 7.04 0.072 14. CR ( 1) B 6 /115. BD*( 1) B 6 - B 7 0.39 6.94 0.066 14. CR ( 1) B 6 /116. BD*( 1) B 6 - B 8 0.39 6.94 0.066 14. CR ( 1) B 6 /117. BD*( 1) B 6 - B 10 1.85 6.89 0.145 14. CR ( 1) B 6 /120. BD*( 1) B 10 - H 11 0.28 7.04 0.057 15. CR ( 1) B 7 / 19. LP*( 1) B 5 1.26 6.64 0.144 15. CR ( 1) B 7 / 20. LP*( 2) B 5 2.59 6.65 0.177 15. CR ( 1) B 7 / 23. LP*( 1) B 10 1.26 6.64 0.144 15. CR ( 1) B 7 / 24. LP*( 2) B 10 2.59 6.65 0.177 15. CR ( 1) B 7 / 52. RY*( 2) B 6 0.31 7.14 0.060 15. CR ( 1) B 7 / 82. RY*( 2) B 9 0.31 7.14 0.060 15. CR ( 1) B 7 /109. BD*( 1) H 1 - B 9 0.26 7.04 0.055 15. CR ( 1) B 7 /111. BD*( 1) H 3 - B 6 0.26 7.04 0.055 15. CR ( 1) B 7 /112. BD*( 1) H 4 - B 7 0.32 7.05 0.060 15. CR ( 1) B 7 /114. BD*( 1) B 5 - H 12 0.26 7.06 0.054 15. CR ( 1) B 7 /120. BD*( 1) B 10 - H 11 0.26 7.06 0.054 16. CR ( 1) B 8 / 19. LP*( 1) B 5 1.26 6.64 0.144 16. CR ( 1) B 8 / 20. LP*( 2) B 5 2.59 6.65 0.177 16. CR ( 1) B 8 / 23. LP*( 1) B 10 1.26 6.64 0.144 16. CR ( 1) B 8 / 24. LP*( 2) B 10 2.59 6.65 0.177 16. CR ( 1) B 8 / 52. RY*( 2) B 6 0.31 7.14 0.060 16. CR ( 1) B 8 / 82. RY*( 2) B 9 0.31 7.14 0.060 16. CR ( 1) B 8 /109. BD*( 1) H 1 - B 9 0.26 7.04 0.055 16. CR ( 1) B 8 /110. BD*( 1) H 2 - B 8 0.32 7.05 0.060 16. CR ( 1) B 8 /111. BD*( 1) H 3 - B 6 0.26 7.04 0.055 16. CR ( 1) B 8 /114. BD*( 1) B 5 - H 12 0.26 7.06 0.054 16. CR ( 1) B 8 /120. BD*( 1) B 10 - H 11 0.26 7.06 0.054 17. CR ( 1) B 9 / 23. LP*( 1) B 10 4.88 6.63 0.284 17. CR ( 1) B 9 / 42. RY*( 2) B 5 0.26 7.12 0.054 17. CR ( 1) B 9 / 62. RY*( 2) B 7 0.26 7.12 0.055 17. CR ( 1) B 9 / 72. RY*( 2) B 8 0.26 7.12 0.055 17. CR ( 1) B 9 / 81. RY*( 1) B 9 0.29 7.72 0.060 17. CR ( 1) B 9 / 92. RY*( 2) B 10 0.26 7.12 0.054 17. CR ( 1) B 9 /109. BD*( 1) H 1 - B 9 0.27 7.03 0.056 17. CR ( 1) B 9 /110. BD*( 1) H 2 - B 8 0.26 7.04 0.054 17. CR ( 1) B 9 /112. BD*( 1) H 4 - B 7 0.26 7.04 0.054 17. CR ( 1) B 9 /113. BD*( 1) B 5 - B 9 1.85 6.89 0.145 17. CR ( 1) B 9 /114. BD*( 1) B 5 - H 12 0.28 7.04 0.057 17. CR ( 1) B 9 /118. BD*( 1) B 7 - B 9 0.39 6.94 0.066 17. CR ( 1) B 9 /119. BD*( 1) B 8 - B 9 0.39 6.94 0.066 17. CR ( 1) B 9 /120. BD*( 1) B 10 - H 11 0.46 7.04 0.072 18. CR ( 1) B 10 / 21. LP*( 1) B 7 2.59 6.65 0.177 18. CR ( 1) B 10 / 22. LP*( 1) B 8 2.59 6.65 0.177 18. CR ( 1) B 10 / 23. LP*( 1) B 10 4.49 6.64 0.273 18. CR ( 1) B 10 / 53. RY*( 3) B 6 0.31 7.14 0.060 18. CR ( 1) B 10 / 83. RY*( 3) B 9 0.31 7.14 0.060 18. CR ( 1) B 10 /109. BD*( 1) H 1 - B 9 0.29 7.04 0.058 18. CR ( 1) B 10 /113. BD*( 1) B 5 - B 9 0.75 6.90 0.092 19. LP*( 1) B 5 / 21. LP*( 1) B 7 207.32 0.01 0.091 19. LP*( 1) B 5 / 22. LP*( 1) B 8 207.38 0.01 0.091 19. LP*( 1) B 5 / 41. RY*( 1) B 5 0.68 1.00 0.054 19. LP*( 1) B 5 / 42. RY*( 2) B 5 1.68 0.50 0.061 19. LP*( 1) B 5 / 47. RY*( 7) B 5 0.36 1.80 0.053 19. LP*( 1) B 5 / 48. RY*( 8) B 5 0.30 0.93 0.035 19. LP*( 1) B 5 / 53. RY*( 3) B 6 1.37 0.50 0.055 19. LP*( 1) B 5 / 58. RY*( 8) B 6 0.38 1.80 0.055 19. LP*( 1) B 5 / 64. RY*( 4) B 7 0.67 0.50 0.038 19. LP*( 1) B 5 / 74. RY*( 4) B 8 0.67 0.50 0.038 19. LP*( 1) B 5 /109. BD*( 1) H 1 - B 9 2.17 0.40 0.061 19. LP*( 1) B 5 /110. BD*( 1) H 2 - B 8 1.38 0.41 0.049 19. LP*( 1) B 5 /111. BD*( 1) H 3 - B 6 1.83 0.40 0.056 19. LP*( 1) B 5 /112. BD*( 1) H 4 - B 7 1.38 0.41 0.049 19. LP*( 1) B 5 /113. BD*( 1) B 5 - B 9 1.75 0.26 0.043 19. LP*( 1) B 5 /114. BD*( 1) B 5 - H 12 0.50 0.42 0.030 19. LP*( 1) B 5 /115. BD*( 1) B 6 - B 7 2.06 0.31 0.052 19. LP*( 1) B 5 /116. BD*( 1) B 6 - B 8 2.06 0.31 0.052 19. LP*( 1) B 5 /117. BD*( 1) B 6 - B 10 5.47 0.26 0.076 19. LP*( 1) B 5 /120. BD*( 1) B 10 - H 11 0.64 0.42 0.034 20. LP*( 2) B 5 / 44. RY*( 4) B 5 1.67 0.49 0.102 20. LP*( 2) B 5 / 50. RY*( 10) B 5 0.37 1.74 0.090 20. LP*( 2) B 5 / 64. RY*( 4) B 7 0.35 0.49 0.047 20. LP*( 2) B 5 / 74. RY*( 4) B 8 0.35 0.49 0.046 21. LP*( 1) B 7 / 44. RY*( 4) B 5 0.35 0.49 0.046 21. LP*( 1) B 7 / 64. RY*( 4) B 7 1.67 0.49 0.102 21. LP*( 1) B 7 / 70. RY*( 10) B 7 0.37 1.74 0.090 21. LP*( 1) B 7 / 94. RY*( 4) B 10 0.35 0.49 0.046 22. LP*( 1) B 8 / 44. RY*( 4) B 5 0.35 0.49 0.046 22. LP*( 1) B 8 / 74. RY*( 4) B 8 1.67 0.49 0.102 22. LP*( 1) B 8 / 80. RY*( 10) B 8 0.37 1.74 0.090 22. LP*( 1) B 8 / 94. RY*( 4) B 10 0.35 0.49 0.046 23. LP*( 1) B 10 / 21. LP*( 1) B 7 207.39 0.01 0.091 23. LP*( 1) B 10 / 22. LP*( 1) B 8 207.33 0.01 0.091 23. LP*( 1) B 10 / 64. RY*( 4) B 7 0.67 0.50 0.038 23. LP*( 1) B 10 / 74. RY*( 4) B 8 0.67 0.50 0.038 23. LP*( 1) B 10 / 83. RY*( 3) B 9 1.37 0.50 0.055 23. LP*( 1) B 10 / 88. RY*( 8) B 9 0.38 1.80 0.055 23. LP*( 1) B 10 / 91. RY*( 1) B 10 0.68 1.00 0.054 23. LP*( 1) B 10 / 92. RY*( 2) B 10 1.68 0.50 0.061 23. LP*( 1) B 10 / 97. RY*( 7) B 10 0.36 1.80 0.053 23. LP*( 1) B 10 / 98. RY*( 8) B 10 0.30 0.93 0.035 23. LP*( 1) B 10 /109. BD*( 1) H 1 - B 9 1.83 0.40 0.056 23. LP*( 1) B 10 /110. BD*( 1) H 2 - B 8 1.38 0.41 0.049 23. LP*( 1) B 10 /111. BD*( 1) H 3 - B 6 2.17 0.40 0.061 23. LP*( 1) B 10 /112. BD*( 1) H 4 - B 7 1.38 0.41 0.049 23. LP*( 1) B 10 /113. BD*( 1) B 5 - B 9 5.47 0.26 0.076 23. LP*( 1) B 10 /114. BD*( 1) B 5 - H 12 0.64 0.42 0.034 23. LP*( 1) B 10 /117. BD*( 1) B 6 - B 10 1.75 0.26 0.043 23. LP*( 1) B 10 /118. BD*( 1) B 7 - B 9 2.06 0.31 0.052 23. LP*( 1) B 10 /119. BD*( 1) B 8 - B 9 2.06 0.31 0.052 23. LP*( 1) B 10 /120. BD*( 1) B 10 - H 11 0.50 0.42 0.030 24. LP*( 2) B 10 / 64. RY*( 4) B 7 0.35 0.49 0.046 24. LP*( 2) B 10 / 74. RY*( 4) B 8 0.35 0.49 0.047 24. LP*( 2) B 10 / 94. RY*( 4) B 10 1.67 0.49 0.102 24. LP*( 2) B 10 /100. RY*( 10) B 10 0.37 1.74 0.090 113. BD*( 1) B 5 - B 9 / 42. RY*( 2) B 5 0.76 0.24 0.097 113. BD*( 1) B 5 - B 9 / 83. RY*( 3) B 9 0.80 0.25 0.100 113. BD*( 1) B 5 - B 9 /109. BD*( 1) H 1 - B 9 0.35 0.14 0.043 113. BD*( 1) B 5 - B 9 /111. BD*( 1) H 3 - B 6 0.26 0.14 0.037 113. BD*( 1) B 5 - B 9 /114. BD*( 1) B 5 - H 12 0.48 0.16 0.053 113. BD*( 1) B 5 - B 9 /118. BD*( 1) B 7 - B 9 0.88 0.05 0.039 113. BD*( 1) B 5 - B 9 /119. BD*( 1) B 8 - B 9 0.88 0.05 0.039 117. BD*( 1) B 6 - B 10 / 53. RY*( 3) B 6 0.80 0.25 0.100 117. BD*( 1) B 6 - B 10 / 92. RY*( 2) B 10 0.76 0.24 0.097 117. BD*( 1) B 6 - B 10 /109. BD*( 1) H 1 - B 9 0.26 0.14 0.037 117. BD*( 1) B 6 - B 10 /111. BD*( 1) H 3 - B 6 0.35 0.14 0.043 117. BD*( 1) B 6 - B 10 /115. BD*( 1) B 6 - B 7 0.88 0.05 0.039 117. BD*( 1) B 6 - B 10 /116. BD*( 1) B 6 - B 8 0.88 0.05 0.039 117. BD*( 1) B 6 - B 10 /120. BD*( 1) B 10 - H 11 0.48 0.16 0.053 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B6) 1. BD ( 1) H 1 - B 9 0.99280 -0.02642 23(r),113(g),118(g),119(g) 111(r) 2. BD ( 1) H 2 - B 8 0.99342 -0.04211 24(r),20(r),116(g),119(g) 19(r),23(r),51(v),81(v) 3. BD ( 1) H 3 - B 6 0.99280 -0.02642 19(r),117(g),116(g),115(g) 109(r) 4. BD ( 1) H 4 - B 7 0.99342 -0.04211 20(r),24(r),118(g),115(g) 23(r),19(r),51(v),81(v) 5. BD ( 1) B 5 - B 9 0.77214 0.14431 21(v),22(v),23(r),19(g) 118(g),119(g),110(v),112(v) 111(r),92(r),115(v),116(v) 53(r),83(g) 6. BD ( 1) B 5 - H 12 0.99537 -0.03945 21(r),22(r),19(g),113(g) 51(r),81(v) 7. BD ( 1) B 6 - B 7 0.76615 0.09949 19(r),23(v),24(v),20(r) 117(g),114(r),120(v),109(v) 113(v),110(v),42(r) 8. BD ( 1) B 6 - B 8 0.76615 0.09949 19(r),23(v),24(v),20(r) 117(g),114(r),120(v),109(v) 113(v),112(v),42(r) 9. BD ( 1) B 6 - B 10 0.77214 0.14431 22(v),21(v),19(r),23(g) 116(g),115(g),112(v),110(v) 109(r),42(r),119(v),118(v) 83(r),53(g) 10. BD ( 1) B 7 - B 9 0.76615 0.09949 23(r),19(v),20(v),24(r) 113(g),120(r),114(v),111(v) 117(v),110(v),92(r) 11. BD ( 1) B 8 - B 9 0.76615 0.09949 23(r),19(v),20(v),24(r) 113(g),120(r),114(v),111(v) 117(v),112(v),92(r) 12. BD ( 1) B 10 - H 11 0.99537 -0.03945 21(r),22(r),23(g),117(g) 81(r),51(v) 13. CR ( 1) B 5 0.99934 -6.23141 19(g),21(r),22(r),117(r) 53(r),83(v),111(r),113(g) 14. CR ( 1) B 6 0.99928 -6.21995 19(r),117(g),114(r),116(g) 115(g),51(g),23(v),120(v) 111(g),110(v),112(v),62(v) 72(v),92(v),42(r) 15. CR ( 1) B 7 0.99934 -6.23159 20(r),24(r),23(r),19(r) 112(g),52(v),82(v),109(v) 111(v),114(r),120(r) 16. CR ( 1) B 8 0.99934 -6.23159 20(r),24(r),19(r),23(r) 110(g),52(v),82(v),109(v) 111(v),114(r),120(r) 17. CR ( 1) B 9 0.99928 -6.21995 23(r),113(g),120(r),118(g) 119(g),81(g),19(v),114(v) 109(g),110(v),112(v),62(v) 72(v),42(v),92(r) 18. CR ( 1) B 10 0.99934 -6.23141 23(g),22(r),21(r),113(r) 83(r),53(v),109(r),117(g) 19. LP*( 1) B 5 0.36293 0.40757 23(r),22(r),21(r),117(r) 109(v),115(r),116(r),111(r) 42(g),113(g),53(r),110(r) 112(r),41(g),64(r),74(r) 120(r),114(g),58(r),47(g) 48(g) 20. LP*( 2) B 5 0.12570 0.41990 22(r),21(r),24(r),44(g) 50(g),64(r),74(r) 21. LP*( 1) B 7 0.12570 0.41990 24(r),20(r),22(r),23(r) 19(r),64(g),70(g),94(r) 44(r) 22. LP*( 1) B 8 0.12570 0.41990 20(r),24(r),21(r),19(r) 23(r),74(g),80(g),44(r) 94(r) 23. LP*( 1) B 10 0.36293 0.40757 19(r),21(r),22(r),113(r) 111(v),119(r),118(r),109(r) 92(g),117(g),83(r),112(r) 110(r),91(g),74(r),64(r) 114(r),120(g),88(r),97(g) 98(g) 24. LP*( 2) B 10 0.12570 0.41990 21(r),22(r),20(r),94(g) 100(g),74(r),64(r) 25. RY*( 1) H 1 0.00030 1.09961 26. RY*( 2) H 1 0.00002 2.67570 27. RY*( 3) H 1 0.00002 2.67570 28. RY*( 4) H 1 0.00000 3.35608 29. RY*( 1) H 2 0.00034 1.05663 30. RY*( 2) H 2 0.00003 2.66405 31. RY*( 3) H 2 0.00000 3.28105 32. RY*( 4) H 2 0.00000 2.71863 33. RY*( 1) H 3 0.00030 1.09961 34. RY*( 2) H 3 0.00002 2.67570 35. RY*( 3) H 3 0.00002 2.67570 36. RY*( 4) H 3 0.00000 3.35608 37. RY*( 1) H 4 0.00034 1.05663 38. RY*( 2) H 4 0.00003 2.66405 39. RY*( 3) H 4 0.00000 3.28105 40. RY*( 4) H 4 0.00000 2.71862 41. RY*( 1) B 5 0.00069 1.40490 42. RY*( 2) B 5 0.00051 0.90497 43. RY*( 3) B 5 0.00036 1.80793 44. RY*( 4) B 5 0.00020 0.90731 45. RY*( 5) B 5 0.00019 2.56375 46. RY*( 6) B 5 0.00006 2.16237 47. RY*( 7) B 5 0.00002 2.21060 48. RY*( 8) B 5 0.00002 1.33394 49. RY*( 9) B 5 0.00000 3.96173 50. RY*( 10) B 5 0.00000 2.15918 51. RY*( 1) B 6 0.00093 1.50232 52. RY*( 2) B 6 0.00063 0.91155 53. RY*( 3) B 6 0.00063 0.91156 54. RY*( 4) B 6 0.00032 2.47551 55. RY*( 5) B 6 0.00007 2.17194 56. RY*( 6) B 6 0.00002 2.20588 57. RY*( 7) B 6 0.00002 1.41186 58. RY*( 8) B 6 0.00002 2.20588 59. RY*( 9) B 6 0.00000 4.04438 60. RY*( 10) B 6 0.00000 1.81712 61. RY*( 1) B 7 0.00069 1.40482 62. RY*( 2) B 7 0.00051 0.90465 63. RY*( 3) B 7 0.00036 1.80793 64. RY*( 4) B 7 0.00020 0.90739 65. RY*( 5) B 7 0.00019 2.56361 66. RY*( 6) B 7 0.00006 2.16243 67. RY*( 7) B 7 0.00002 1.33385 68. RY*( 8) B 7 0.00002 2.21060 69. RY*( 9) B 7 0.00000 3.96169 70. RY*( 10) B 7 0.00000 2.15918 71. RY*( 1) B 8 0.00069 1.40482 72. RY*( 2) B 8 0.00051 0.90465 73. RY*( 3) B 8 0.00036 1.80793 74. RY*( 4) B 8 0.00020 0.90739 75. RY*( 5) B 8 0.00019 2.56361 76. RY*( 6) B 8 0.00006 2.16243 77. RY*( 7) B 8 0.00002 1.33385 78. RY*( 8) B 8 0.00002 2.21060 79. RY*( 9) B 8 0.00000 3.96169 80. RY*( 10) B 8 0.00000 2.15918 81. RY*( 1) B 9 0.00093 1.50232 82. RY*( 2) B 9 0.00063 0.91155 83. RY*( 3) B 9 0.00063 0.91156 84. RY*( 4) B 9 0.00032 2.47551 85. RY*( 5) B 9 0.00007 2.17194 86. RY*( 6) B 9 0.00002 2.20588 87. RY*( 7) B 9 0.00002 1.41186 88. RY*( 8) B 9 0.00002 2.20588 89. RY*( 9) B 9 0.00000 4.04438 90. RY*( 10) B 9 0.00000 1.81712 91. RY*( 1) B 10 0.00069 1.40490 92. RY*( 2) B 10 0.00051 0.90497 93. RY*( 3) B 10 0.00036 1.80793 94. RY*( 4) B 10 0.00020 0.90731 95. RY*( 5) B 10 0.00019 2.56374 96. RY*( 6) B 10 0.00006 2.16237 97. RY*( 7) B 10 0.00002 2.21061 98. RY*( 8) B 10 0.00002 1.33394 99. RY*( 9) B 10 0.00000 3.96173 100. RY*( 10) B 10 0.00000 2.15917 101. RY*( 1) H 11 0.00034 1.05663 102. RY*( 2) H 11 0.00003 2.66405 103. RY*( 3) H 11 0.00000 2.71866 104. RY*( 4) H 11 0.00000 3.28101 105. RY*( 1) H 12 0.00034 1.05663 106. RY*( 2) H 12 0.00003 2.66405 107. RY*( 3) H 12 0.00000 2.71866 108. RY*( 4) H 12 0.00000 3.28101 109. BD*( 1) H 1 - B 9 0.01220 0.80863 110. BD*( 1) H 2 - B 8 0.00820 0.81845 111. BD*( 1) H 3 - B 6 0.01220 0.80863 112. BD*( 1) H 4 - B 7 0.00820 0.81845 113. BD*( 1) B 5 - B 9 0.03050 0.66648 114. BD*( 1) B 5 - H 12 0.01187 0.82348 115. BD*( 1) B 6 - B 7 0.01556 0.71610 116. BD*( 1) B 6 - B 8 0.01556 0.71612 117. BD*( 1) B 6 - B 10 0.03050 0.66648 118. BD*( 1) B 7 - B 9 0.01556 0.71612 119. BD*( 1) B 8 - B 9 0.01556 0.71610 120. BD*( 1) B 10 - H 11 0.01187 0.82348 ------------------------------- Total Lewis 16.56796 ( 92.0442%) Valence non-Lewis 1.41643 ( 7.8691%) Rydberg non-Lewis 0.01561 ( 0.0867%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|UB3LYP|6-31G(d,p)|B6H6(2-,3)|AM141 0|21-Nov-2013|0||# opt ub3lyp/6-31g(d,p) pop=(nbo,full) geom=connectiv ity int=ultrafine scf=conver=9||B6H6 energy||-2,3|H,-1.1339778151,-0.5 682149232,0.765465709|H,2.3509176231,-0.6525206895,1.0090444464|H,2.28 82809443,2.7729317161,1.6968706538|H,-1.1966300096,2.8572262474,1.4532 686379|B,0.482210708,0.8458536529,2.4997722642|B,1.4313188944,1.936275 0482,1.4636026061|B,-0.3417650743,2.0114877442,1.3462201423|B,1.496070 6177,0.1932333219,1.116113467|B,-0.2770161578,0.2684444169,0.998725594 8|B,0.6720894362,1.358861959,-0.0374419416|H,0.7603788136,1.5974934273 ,-1.2176054224|H,0.3939401095,0.6072421088,3.6799410924||Version=EM64W -G09RevD.01|State=3-A|HF=-152.4359983|S2=2.016596|S2-1=0.|S2A=2.000178 |RMSD=2.682e-010|RMSF=3.743e-004|Dipole=0.0000001,0.0000008,-0.0000021 |Quadrupole=-0.3262492,-0.2782936,0.6045428,-0.9797609,-0.2710527,-0.2 645016|PG=C01 [X(B6H6)]||@ ... IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 4 minutes 41.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 21 14:28:06 2013.