Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3376. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\ag3611\Desktop\Aromaticity Comp\BorataBenzene_631G_NBO.chk Default route: MaxDisk=10GB --------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ----------------- BorataBenzene_NBO ----------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C 0. 1.2198 0.67701 C 0. 0. 1.37464 C 0. -1.2198 0.67701 C 0. -1.27809 -0.72069 C 0. 1.27809 -0.72069 H 0. 2.14156 1.27144 H 0. 0. 2.46627 H 0. -2.14156 1.27144 H 0. -2.28302 -1.16002 H 0. 2.28302 -1.16002 B 0. 0. -1.53218 H 0. 0. -2.7518 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.219803 0.677008 2 6 0 0.000000 0.000000 1.374643 3 6 0 0.000000 -1.219803 0.677008 4 6 0 0.000000 -1.278094 -0.720695 5 6 0 0.000000 1.278094 -0.720695 6 1 0 0.000000 2.141557 1.271436 7 1 0 0.000000 0.000000 2.466271 8 1 0 0.000000 -2.141557 1.271436 9 1 0 0.000000 -2.283017 -1.160018 10 1 0 0.000000 2.283017 -1.160018 11 5 0 0.000000 0.000000 -1.532184 12 1 0 0.000000 0.000000 -2.751804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405210 0.000000 3 C 2.439606 1.405210 0.000000 4 C 2.862352 2.454377 1.398918 0.000000 5 C 1.398918 2.454377 2.862352 2.556187 0.000000 6 H 1.096802 2.144043 3.413515 3.957600 2.171211 7 H 2.165498 1.091628 2.165498 3.433697 3.433697 8 H 3.413515 2.144043 1.096802 2.171211 3.957600 9 H 3.955301 3.411257 2.122519 1.096757 3.588107 10 H 2.122519 3.411257 3.955301 3.588107 1.096757 11 B 2.523579 2.906828 2.523579 1.513948 1.513948 12 H 3.639322 4.126447 3.639322 2.399776 2.399776 6 7 8 9 10 6 H 0.000000 7 H 2.452325 0.000000 8 H 4.283114 2.452325 0.000000 9 H 5.048646 4.285106 2.435566 0.000000 10 H 2.435566 4.285106 5.048646 4.566033 0.000000 11 B 3.527968 3.998455 3.527968 2.313152 2.313152 12 H 4.557711 5.218075 4.557711 2.783154 2.783154 11 12 11 B 0.000000 12 H 1.219619 0.000000 Stoichiometry C5H6B(1-) Framework group C2V[C2(HBCH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.219803 0.677008 2 6 0 0.000000 0.000000 1.374643 3 6 0 0.000000 -1.219803 0.677008 4 6 0 0.000000 -1.278094 -0.720695 5 6 0 0.000000 1.278094 -0.720695 6 1 0 0.000000 2.141557 1.271436 7 1 0 0.000000 0.000000 2.466271 8 1 0 0.000000 -2.141557 1.271436 9 1 0 0.000000 -2.283017 -1.160018 10 1 0 0.000000 2.283017 -1.160018 11 5 0 0.000000 0.000000 -1.532184 12 1 0 0.000000 0.000000 -2.751804 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5117773 5.3386138 2.7119069 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3659535615 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 1.21D-03 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.020529353 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -9.98372 -9.98371 -9.97444 -9.94516 -9.94515 Alpha occ. eigenvalues -- -6.47362 -0.60437 -0.51959 -0.46082 -0.36659 Alpha occ. eigenvalues -- -0.32169 -0.28944 -0.20938 -0.20383 -0.18993 Alpha occ. eigenvalues -- -0.16875 -0.13210 -0.09153 -0.08395 -0.03497 Alpha occ. eigenvalues -- 0.01094 Alpha virt. eigenvalues -- 0.21464 0.23250 0.26831 0.31516 0.33506 Alpha virt. eigenvalues -- 0.35287 0.35786 0.37024 0.40997 0.45223 Alpha virt. eigenvalues -- 0.48949 0.50931 0.51666 0.61198 0.61767 Alpha virt. eigenvalues -- 0.67919 0.69131 0.73807 0.76094 0.78806 Alpha virt. eigenvalues -- 0.80226 0.80422 0.81751 0.82594 0.83739 Alpha virt. eigenvalues -- 0.85615 0.86857 0.93695 0.98942 1.00631 Alpha virt. eigenvalues -- 1.01159 1.03243 1.03462 1.05579 1.11345 Alpha virt. eigenvalues -- 1.13411 1.16350 1.18782 1.26624 1.28268 Alpha virt. eigenvalues -- 1.30644 1.39435 1.39739 1.40918 1.48854 Alpha virt. eigenvalues -- 1.55981 1.58310 1.61757 1.62213 1.63734 Alpha virt. eigenvalues -- 1.75575 1.84666 1.86780 2.00348 2.06996 Alpha virt. eigenvalues -- 2.07251 2.08965 2.11645 2.11770 2.15271 Alpha virt. eigenvalues -- 2.18631 2.20394 2.28158 2.36365 2.45623 Alpha virt. eigenvalues -- 2.48134 2.50319 2.52051 2.52953 2.53667 Alpha virt. eigenvalues -- 2.58794 2.59217 2.60337 2.66656 2.66829 Alpha virt. eigenvalues -- 2.67683 2.73881 2.74794 2.77924 2.81017 Alpha virt. eigenvalues -- 2.88026 2.91968 2.93062 3.13317 3.19459 Alpha virt. eigenvalues -- 3.24154 3.31581 3.41453 3.42270 3.50917 Alpha virt. eigenvalues -- 3.61980 3.66294 3.86851 4.07516 4.38391 Alpha virt. eigenvalues -- 4.41724 4.61078 4.68175 4.95126 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -9.98372 -9.98371 -9.97444 -9.94516 -9.94515 1 1 C 1S 0.70148 0.70202 -0.02750 -0.00505 0.00505 2 2S 0.03470 0.03487 -0.00191 -0.00072 0.00039 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00011 0.00002 0.00027 -0.00001 0.00005 5 2PZ 0.00010 0.00016 -0.00014 0.00025 -0.00030 6 3S -0.01134 -0.01065 0.00831 0.00895 -0.00245 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00158 0.00123 -0.00370 -0.00251 0.00016 9 3PZ 0.00089 0.00101 -0.00068 -0.00360 0.00081 10 4XX -0.00671 -0.00668 0.00007 -0.00012 0.00000 11 4YY -0.00630 -0.00642 -0.00012 -0.00007 0.00011 12 4ZZ -0.00633 -0.00641 -0.00007 -0.00030 0.00040 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00002 0.00004 0.00011 0.00006 -0.00005 16 2 C 1S 0.03831 0.00000 0.99210 0.00012 0.00000 17 2S 0.00133 0.00000 0.04953 0.00022 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.00038 0.00000 0.00000 -0.00002 20 2PZ 0.00027 0.00000 0.00009 0.00000 0.00000 21 3S 0.00699 0.00000 -0.01833 -0.00514 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00190 0.00000 0.00000 0.00015 24 3PZ -0.00279 0.00000 0.00443 0.00355 0.00000 25 4XX -0.00059 0.00000 -0.00944 0.00007 0.00000 26 4YY -0.00103 0.00000 -0.00906 0.00014 0.00000 27 4ZZ -0.00076 0.00000 -0.00898 0.00011 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00013 0.00000 0.00000 0.00007 31 3 C 1S 0.70148 -0.70202 -0.02750 -0.00505 -0.00505 32 2S 0.03470 -0.03487 -0.00191 -0.00072 -0.00039 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.00011 0.00002 -0.00027 0.00001 0.00005 35 2PZ 0.00010 -0.00016 -0.00014 0.00025 0.00030 36 3S -0.01134 0.01065 0.00831 0.00895 0.00245 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00158 0.00123 0.00370 0.00251 0.00016 39 3PZ 0.00089 -0.00101 -0.00068 -0.00360 -0.00081 40 4XX -0.00671 0.00668 0.00007 -0.00012 0.00000 41 4YY -0.00630 0.00642 -0.00012 -0.00007 -0.00011 42 4ZZ -0.00633 0.00641 -0.00007 -0.00030 -0.00040 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.00002 0.00004 -0.00011 -0.00006 -0.00005 46 4 C 1S 0.00477 -0.00481 -0.00017 0.70220 0.70204 47 2S 0.00006 0.00001 0.00018 0.03561 0.03490 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 -0.00001 0.00003 -0.00029 -0.00036 50 2PZ -0.00017 0.00024 -0.00003 0.00034 0.00018 51 3S 0.00255 -0.00307 -0.00396 -0.01900 -0.01011 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.00008 -0.00042 -0.00167 -0.00463 -0.00074 54 3PZ 0.00136 -0.00196 -0.00113 -0.00335 0.00021 55 4XX -0.00010 0.00011 0.00007 -0.00643 -0.00666 56 4YY -0.00022 0.00021 0.00009 -0.00609 -0.00635 57 4ZZ -0.00031 0.00030 0.00013 -0.00619 -0.00628 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00003 -0.00003 0.00003 0.00014 0.00008 61 5 C 1S 0.00477 0.00481 -0.00017 0.70220 -0.70204 62 2S 0.00006 -0.00001 0.00018 0.03561 -0.03490 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00001 -0.00003 0.00029 -0.00036 65 2PZ -0.00017 -0.00024 -0.00003 0.00034 -0.00018 66 3S 0.00255 0.00307 -0.00396 -0.01900 0.01011 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00008 -0.00042 0.00167 0.00463 -0.00074 69 3PZ 0.00136 0.00196 -0.00113 -0.00335 -0.00021 70 4XX -0.00010 -0.00011 0.00007 -0.00643 0.00666 71 4YY -0.00022 -0.00021 0.00009 -0.00609 0.00635 72 4ZZ -0.00031 -0.00030 0.00013 -0.00619 0.00628 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ -0.00003 -0.00003 -0.00003 -0.00014 0.00008 76 6 H 1S -0.00039 -0.00038 0.00004 0.00001 0.00003 77 2S 0.00109 0.00093 0.00063 0.00082 0.00001 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00019 0.00022 -0.00007 -0.00004 0.00004 80 3PZ 0.00014 0.00011 -0.00004 0.00001 0.00004 81 7 H 1S -0.00002 0.00000 -0.00062 -0.00015 0.00000 82 2S 0.00055 0.00000 0.00090 -0.00072 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 -0.00001 0.00000 0.00000 -0.00002 85 3PZ -0.00010 0.00000 0.00033 -0.00001 0.00000 86 8 H 1S -0.00039 0.00038 0.00004 0.00001 -0.00003 87 2S 0.00109 -0.00093 0.00063 0.00082 -0.00001 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY -0.00019 0.00022 0.00007 0.00004 0.00004 90 3PZ 0.00014 -0.00011 -0.00004 0.00001 -0.00004 91 9 H 1S -0.00004 -0.00002 -0.00005 -0.00056 -0.00032 92 2S -0.00002 -0.00018 -0.00026 0.00030 0.00115 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00005 -0.00006 -0.00001 -0.00030 -0.00026 95 3PZ 0.00001 0.00000 0.00004 -0.00010 -0.00014 96 10 H 1S -0.00004 0.00002 -0.00005 -0.00056 0.00032 97 2S -0.00002 0.00018 -0.00026 0.00030 -0.00115 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY -0.00005 -0.00006 0.00001 0.00030 -0.00026 100 3PZ 0.00001 0.00000 0.00004 -0.00010 0.00014 101 11 B 1S -0.00007 0.00000 0.00002 0.00000 0.00000 102 2S -0.00057 0.00000 0.00005 -0.00039 0.00000 103 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PY 0.00000 -0.00010 0.00000 0.00000 0.00016 105 2PZ -0.00020 0.00000 0.00010 0.00013 0.00000 106 3S 0.00090 0.00000 0.00223 0.01117 0.00000 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00000 0.00071 0.00000 0.00000 -0.00307 109 3PZ 0.00152 0.00000 0.00243 0.00889 0.00000 110 4XX -0.00015 0.00000 -0.00001 -0.00011 0.00000 111 4YY 0.00012 0.00000 0.00010 -0.00019 0.00000 112 4ZZ 0.00014 0.00000 0.00011 0.00020 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00004 0.00000 0.00000 0.00018 116 12 H 1S -0.00007 0.00000 -0.00004 -0.00019 0.00000 117 2S 0.00093 0.00000 0.00102 0.00305 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00001 0.00000 0.00000 0.00014 120 3PZ 0.00001 0.00000 -0.00001 -0.00002 0.00000 6 7 8 9 10 (A1)--O (A1)--O (B2)--O (A1)--O (B2)--O Eigenvalues -- -6.47362 -0.60437 -0.51959 -0.46082 -0.36659 1 1 C 1S -0.00010 -0.11459 -0.12305 -0.00131 -0.07109 2 2S -0.00072 0.22053 0.24206 0.00267 0.14800 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00013 -0.05968 0.02024 -0.07707 -0.01270 5 2PZ -0.00006 -0.00497 -0.04539 0.15013 0.16787 6 3S 0.00860 0.14277 0.18091 0.01039 0.11211 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00672 -0.00389 0.01172 -0.02055 0.01540 9 3PZ -0.00258 0.00373 -0.00200 0.03261 0.05071 10 4XX -0.00018 -0.01260 -0.01221 -0.00028 -0.00574 11 4YY 0.00008 0.00163 -0.00670 0.00832 0.00149 12 4ZZ 0.00021 -0.00019 0.00329 -0.00768 -0.00933 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00011 -0.00404 -0.00084 -0.00631 0.00140 16 2 C 1S 0.00012 -0.12988 0.00000 -0.12552 0.00000 17 2S 0.00064 0.24749 0.00000 0.25052 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.12916 0.00000 0.21297 20 2PZ 0.00004 -0.06167 0.00000 0.04101 0.00000 21 3S -0.01111 0.17057 0.00000 0.18943 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.02375 0.00000 0.07044 24 3PZ 0.00625 -0.00834 0.00000 0.03169 0.00000 25 4XX 0.00019 -0.01431 0.00000 -0.01128 0.00000 26 4YY -0.00004 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1S 0.22339 92 2S 0.15928 0.29750 93 3PX 0.00000 0.00000 0.00026 94 3PY 0.00000 0.00000 0.00000 0.00046 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00029 96 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 -0.00015 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 B 1S 0.00000 0.00026 0.00000 0.00000 0.00000 102 2S -0.00025 -0.00471 0.00000 0.00002 0.00000 103 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 104 2PY -0.00103 -0.01651 0.00000 0.00012 0.00002 105 2PZ -0.00005 -0.00089 0.00000 0.00000 0.00000 106 3S -0.00300 -0.01466 0.00000 0.00002 0.00002 107 3PX 0.00000 0.00000 0.00012 0.00000 0.00000 108 3PY -0.00221 -0.01547 0.00000 0.00018 0.00005 109 3PZ -0.00070 -0.00202 0.00000 -0.00002 -0.00001 110 4XX 0.00000 0.00005 0.00000 0.00000 0.00000 111 4YY 0.00010 0.00058 0.00000 0.00001 0.00000 112 4ZZ -0.00001 -0.00036 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ -0.00002 -0.00022 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 -0.00012 0.00000 0.00000 0.00000 117 2S -0.00053 -0.00169 0.00000 -0.00002 -0.00001 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 10 H 1S 0.22339 97 2S 0.15928 0.29750 98 3PX 0.00000 0.00000 0.00026 99 3PY 0.00000 0.00000 0.00000 0.00046 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00029 101 11 B 1S 0.00000 0.00026 0.00000 0.00000 0.00000 102 2S -0.00025 -0.00471 0.00000 0.00002 0.00000 103 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 104 2PY -0.00103 -0.01651 0.00000 0.00012 0.00002 105 2PZ -0.00005 -0.00089 0.00000 0.00000 0.00000 106 3S -0.00300 -0.01466 0.00000 0.00002 0.00002 107 3PX 0.00000 0.00000 0.00012 0.00000 0.00000 108 3PY -0.00221 -0.01547 0.00000 0.00018 0.00005 109 3PZ -0.00070 -0.00202 0.00000 -0.00002 -0.00001 110 4XX 0.00000 0.00005 0.00000 0.00000 0.00000 111 4YY 0.00010 0.00058 0.00000 0.00001 0.00000 112 4ZZ -0.00001 -0.00036 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ -0.00002 -0.00022 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 -0.00012 0.00000 0.00000 0.00000 117 2S -0.00053 -0.00169 0.00000 -0.00002 -0.00001 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 11 B 1S 2.04675 102 2S -0.00109 0.18420 103 2PX 0.00000 0.00000 0.13307 104 2PY 0.00000 0.00000 0.00000 0.30305 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.28243 106 3S -0.02233 0.12950 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.06904 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.07383 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.04067 110 4XX -0.00143 -0.00575 0.00000 0.00000 0.00000 111 4YY -0.00184 0.00212 0.00000 0.00000 0.00000 112 4ZZ -0.00192 0.00265 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00162 0.02199 0.00000 0.00000 0.07909 117 2S -0.00435 0.03346 0.00000 0.00000 0.10885 118 3PX 0.00000 0.00000 0.00039 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00046 0.00000 120 3PZ -0.00012 0.00119 0.00000 0.00000 0.00204 106 107 108 109 110 106 3S 0.15328 107 3PX 0.00000 0.09265 108 3PY 0.00000 0.00000 0.05320 109 3PZ 0.00000 0.00000 0.00000 0.02160 110 4XX -0.00327 0.00000 0.00000 0.00000 0.00050 111 4YY 0.00320 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00109 0.00000 0.00000 0.00000 -0.00001 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.01011 0.00000 0.00000 0.02347 -0.00030 117 2S -0.00293 0.00000 0.00000 0.04148 -0.00099 118 3PX 0.00000 0.00038 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00020 0.00000 0.00000 120 3PZ 0.00038 0.00000 0.00000 0.00007 -0.00002 111 112 113 114 115 111 4YY 0.00137 112 4ZZ -0.00022 0.00132 113 4XY 0.00000 0.00000 0.00037 114 4XZ 0.00000 0.00000 0.00000 0.00030 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00176 116 12 H 1S -0.00082 0.00546 0.00000 0.00000 0.00000 117 2S -0.00539 0.00822 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 -0.00003 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 -0.00006 120 3PZ -0.00002 0.00017 0.00000 0.00000 0.00000 116 117 118 119 120 116 12 H 1S 0.20552 117 2S 0.18129 0.38975 118 3PX 0.00000 0.00000 0.00006 119 3PY 0.00000 0.00000 0.00000 0.00004 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00033 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.71146 3 2PX 0.57129 4 2PY 0.71736 5 2PZ 0.75675 6 3S 0.49826 7 3PX 0.47026 8 3PY 0.20966 9 3PZ 0.18546 10 4XX -0.02462 11 4YY -0.00307 12 4ZZ -0.00175 13 4XY 0.00320 14 4XZ 0.00662 15 4YZ 0.01553 16 2 C 1S 1.99185 17 2S 0.69917 18 2PX 0.62498 19 2PY 0.74892 20 2PZ 0.70392 21 3S 0.49664 22 3PX 0.51416 23 3PY 0.17471 24 3PZ 0.16416 25 4XX -0.02441 26 4YY 0.00055 27 4ZZ 0.00004 28 4XY 0.00644 29 4XZ 0.00153 30 4YZ 0.01003 31 3 C 1S 1.99189 32 2S 0.71146 33 2PX 0.57129 34 2PY 0.71736 35 2PZ 0.75675 36 3S 0.49826 37 3PX 0.47026 38 3PY 0.20966 39 3PZ 0.18546 40 4XX -0.02462 41 4YY -0.00307 42 4ZZ -0.00175 43 4XY 0.00320 44 4XZ 0.00662 45 4YZ 0.01553 46 4 C 1S 1.99220 47 2S 0.70194 48 2PX 0.56417 49 2PY 0.73921 50 2PZ 0.73783 51 3S 0.57516 52 3PX 0.49086 53 3PY 0.15431 54 3PZ 0.16581 55 4XX -0.02167 56 4YY -0.00257 57 4ZZ -0.00163 58 4XY 0.00065 59 4XZ 0.00414 60 4YZ 0.00738 61 5 C 1S 1.99220 62 2S 0.70194 63 2PX 0.56417 64 2PY 0.73921 65 2PZ 0.73783 66 3S 0.57516 67 3PX 0.49086 68 3PY 0.15431 69 3PZ 0.16581 70 4XX -0.02167 71 4YY -0.00257 72 4ZZ -0.00163 73 4XY 0.00065 74 4XZ 0.00414 75 4YZ 0.00738 76 6 H 1S 0.54556 77 2S 0.46794 78 3PX 0.00302 79 3PY 0.00595 80 3PZ 0.00358 81 7 H 1S 0.54447 82 2S 0.46900 83 3PX 0.00364 84 3PY 0.00203 85 3PZ 0.00744 86 8 H 1S 0.54556 87 2S 0.46794 88 3PX 0.00302 89 3PY 0.00595 90 3PZ 0.00358 91 9 H 1S 0.54365 92 2S 0.48368 93 3PX 0.00327 94 3PY 0.00668 95 3PZ 0.00365 96 10 H 1S 0.54365 97 2S 0.48368 98 3PX 0.00327 99 3PY 0.00668 100 3PZ 0.00365 101 11 B 1S 1.99142 102 2S 0.52325 103 2PX 0.30122 104 2PY 0.63117 105 2PZ 0.59809 106 3S 0.36573 107 3PX 0.30463 108 3PY 0.17342 109 3PZ 0.13828 110 4XX -0.01500 111 4YY 0.01526 112 4ZZ 0.01804 113 4XY 0.00454 114 4XZ 0.00301 115 4YZ 0.01641 116 12 H 1S 0.52154 117 2S 0.69783 118 3PX 0.00090 119 3PY 0.00074 120 3PZ 0.00413 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.860449 0.528658 -0.039811 -0.031092 0.574260 0.322477 2 C 0.528658 4.989830 0.528658 -0.037461 -0.037461 -0.070232 3 C -0.039811 0.528658 4.860449 0.574260 -0.031092 0.007305 4 C -0.031092 -0.037461 0.574260 4.812674 -0.011643 0.000214 5 C 0.574260 -0.037461 -0.031092 -0.011643 4.812674 -0.052682 6 H 0.322477 -0.070232 0.007305 0.000214 -0.052682 0.836327 7 H -0.054919 0.339916 -0.054919 0.006207 0.006207 -0.009980 8 H 0.007305 -0.070232 0.322477 -0.052682 0.000214 -0.000271 9 H 0.000828 0.008772 -0.043600 0.310777 0.003105 0.000018 10 H -0.043600 0.008772 0.000828 0.003105 0.310777 -0.016062 11 B -0.017401 -0.078104 -0.017401 0.559733 0.559733 0.009113 12 H 0.001135 0.001585 0.001135 -0.026298 -0.026298 -0.000189 7 8 9 10 11 12 1 C -0.054919 0.007305 0.000828 -0.043600 -0.017401 0.001135 2 C 0.339916 -0.070232 0.008772 0.008772 -0.078104 0.001585 3 C -0.054919 0.322477 -0.043600 0.000828 -0.017401 0.001135 4 C 0.006207 -0.052682 0.310777 0.003105 0.559733 -0.026298 5 C 0.006207 0.000214 0.003105 0.310777 0.559733 -0.026298 6 H -0.009980 -0.000271 0.000018 -0.016062 0.009113 -0.000189 7 H 0.803918 -0.009980 -0.000283 -0.000283 0.000676 0.000012 8 H -0.009980 0.836327 -0.016062 0.000018 0.009113 -0.000189 9 H -0.000283 -0.016062 0.840459 -0.000154 -0.060546 -0.002390 10 H -0.000283 0.000018 -0.000154 0.840459 -0.060546 -0.002390 11 B 0.000676 0.009113 -0.060546 -0.060546 3.844345 0.320758 12 H 0.000012 -0.000189 -0.002390 -0.002390 0.320758 0.958280 Mulliken charges: 1 1 C -0.108290 2 C -0.112701 3 C -0.108290 4 C -0.107795 5 C -0.107795 6 H -0.026040 7 H -0.026572 8 H -0.026040 9 H -0.040926 10 H -0.040926 11 B -0.069473 12 H -0.225153 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.134330 2 C -0.139273 3 C -0.134330 4 C -0.148721 5 C -0.148721 11 B -0.294627 Electronic spatial extent (au): = 498.9298 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.8492 Tot= 2.8492 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9741 YY= -43.8499 ZZ= -49.9740 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2919 YY= 1.4161 ZZ= -4.7080 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 28.4338 XYY= 0.0000 XXY= 0.0000 XXZ= 2.6240 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.6417 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.1669 YYYY= -364.7975 ZZZZ= -431.2530 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.9567 XXZZ= -73.2468 YYZZ= -124.8713 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.883659535615D+02 E-N=-8.921618308299D+02 KE= 2.169326060337D+02 Symmetry A1 KE= 1.339782805072D+02 Symmetry A2 KE= 2.150295973095D+00 Symmetry B1 KE= 3.751981768340D+00 Symmetry B2 KE= 7.705204778513D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -9.983723 15.881615 2 (B2)--O -9.983711 15.881911 3 (A1)--O -9.974444 15.881892 4 (A1)--O -9.945160 15.885276 5 (B2)--O -9.945148 15.882191 6 (A1)--O -6.473616 10.794190 7 (A1)--O -0.604366 1.482684 8 (B2)--O -0.519592 1.545451 9 (A1)--O -0.460821 1.456005 10 (B2)--O -0.366591 1.372219 11 (A1)--O -0.321694 1.195240 12 (A1)--O -0.289440 1.008125 13 (A1)--O -0.209378 1.126276 14 (B2)--O -0.203830 1.191351 15 (B2)--O -0.189931 1.356953 16 (A1)--O -0.168754 1.194593 17 (B1)--O -0.132103 0.905990 18 (A1)--O -0.091528 1.083244 19 (B2)--O -0.083951 1.295949 20 (A2)--O -0.034969 1.075148 21 (B1)--O 0.010937 0.970001 22 (A2)--V 0.214638 1.289168 23 (B1)--V 0.232503 1.099825 24 (A1)--V 0.268310 0.888333 25 (B2)--V 0.315160 0.947939 26 (A1)--V 0.335057 0.981346 27 (B2)--V 0.352868 1.100908 28 (A1)--V 0.357858 1.100831 29 (B1)--V 0.370238 1.382054 30 (A1)--V 0.409968 1.125672 31 (B2)--V 0.452231 0.954845 32 (A1)--V 0.489487 1.086146 33 (B2)--V 0.509306 1.511969 34 (A1)--V 0.516665 1.425474 35 (A1)--V 0.611982 1.544688 36 (B2)--V 0.617671 1.446515 37 (B1)--V 0.679185 1.651858 38 (A1)--V 0.691307 1.429477 39 (B2)--V 0.738074 1.920605 40 (B1)--V 0.760941 1.994183 41 (A1)--V 0.788057 1.972757 42 (A2)--V 0.802262 2.084181 43 (A1)--V 0.804222 2.147190 44 (B2)--V 0.817509 2.119022 45 (B2)--V 0.825942 2.291815 46 (A1)--V 0.837387 2.666722 47 (B1)--V 0.856145 2.206487 48 (A2)--V 0.868575 2.260635 49 (B1)--V 0.936953 2.300676 50 (A1)--V 0.989421 2.233064 51 (B2)--V 1.006309 2.606744 52 (A1)--V 1.011594 2.495478 53 (B2)--V 1.032430 2.519954 54 (A1)--V 1.034616 2.496583 55 (A1)--V 1.055791 2.569583 56 (A1)--V 1.113450 2.435031 57 (B2)--V 1.134106 2.828876 58 (B2)--V 1.163502 2.258785 59 (A1)--V 1.187819 2.367078 60 (A1)--V 1.266240 2.037411 61 (B2)--V 1.282684 2.041236 62 (B2)--V 1.306437 2.270253 63 (A1)--V 1.394347 2.305695 64 (A2)--V 1.397390 2.146122 65 (B1)--V 1.409179 2.067998 66 (A1)--V 1.488545 2.376606 67 (B1)--V 1.559809 2.400152 68 (A2)--V 1.583098 2.453186 69 (B2)--V 1.617570 2.466542 70 (A2)--V 1.622127 2.488343 71 (B1)--V 1.637337 2.536594 72 (A1)--V 1.755748 2.534703 73 (B2)--V 1.846659 2.881570 74 (A1)--V 1.867801 2.739659 75 (A1)--V 2.003480 3.011154 76 (A1)--V 2.069965 3.104859 77 (B2)--V 2.072507 3.203941 78 (B1)--V 2.089650 2.872015 79 (B2)--V 2.116455 3.219930 80 (A2)--V 2.117704 2.876715 81 (A1)--V 2.152712 3.228409 82 (A1)--V 2.186315 3.296933 83 (B1)--V 2.203937 2.970463 84 (B2)--V 2.281583 3.355171 85 (A2)--V 2.363652 3.298295 86 (A1)--V 2.456226 3.442231 87 (B2)--V 2.481343 3.436322 88 (B1)--V 2.503191 3.432097 89 (A1)--V 2.520512 3.565226 90 (B1)--V 2.529533 3.128667 91 (B2)--V 2.536669 3.483441 92 (B1)--V 2.587937 3.342231 93 (B2)--V 2.592167 3.316146 94 (A2)--V 2.603366 3.310827 95 (A1)--V 2.666563 3.945731 96 (B2)--V 2.668294 3.774312 97 (A1)--V 2.676835 3.775348 98 (B1)--V 2.738814 3.473789 99 (B2)--V 2.747942 3.775046 100 (A2)--V 2.779244 3.590243 101 (A2)--V 2.810171 3.812281 102 (A1)--V 2.880258 3.957496 103 (B1)--V 2.919682 3.747070 104 (B2)--V 2.930620 4.241822 105 (B2)--V 3.133174 4.236321 106 (A1)--V 3.194593 4.505791 107 (A1)--V 3.241537 4.697446 108 (A1)--V 3.315810 4.545255 109 (B2)--V 3.414531 4.722437 110 (A1)--V 3.422699 4.843754 111 (B2)--V 3.509172 4.936105 112 (A1)--V 3.619802 5.376658 113 (B2)--V 3.662944 5.262539 114 (A1)--V 3.868509 7.271070 115 (A1)--V 4.075159 6.017178 116 (A1)--V 4.383908 10.061651 117 (B2)--V 4.417242 10.158374 118 (A1)--V 4.610780 10.127016 119 (B2)--V 4.681755 9.930494 120 (A1)--V 4.951260 10.037980 Total kinetic energy from orbitals= 2.169326060337D+02 ******************************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: BorataBenzene_NBO Storage needed: 43764 in NPA, 58119 in NBO ( 268434640 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99910 -9.83438 2 C 1 S Val( 2S) 0.94982 0.04275 3 C 1 S Ryd( 3S) 0.00058 1.38068 4 C 1 S Ryd( 4S) 0.00004 4.23446 5 C 1 px Val( 2p) 1.04141 0.10334 6 C 1 px Ryd( 3p) 0.00090 0.81628 7 C 1 py Val( 2p) 1.12951 0.16050 8 C 1 py Ryd( 3p) 0.00524 1.14753 9 C 1 pz Val( 2p) 1.11634 0.16482 10 C 1 pz Ryd( 3p) 0.00454 1.01620 11 C 1 dxy Ryd( 3d) 0.00029 2.11513 12 C 1 dxz Ryd( 3d) 0.00065 2.14746 13 C 1 dyz Ryd( 3d) 0.00097 2.77020 14 C 1 dx2y2 Ryd( 3d) 0.00044 2.56081 15 C 1 dz2 Ryd( 3d) 0.00046 2.64596 16 C 2 S Cor( 1S) 1.99907 -9.82779 17 C 2 S Val( 2S) 0.94723 0.04226 18 C 2 S Ryd( 3S) 0.00059 1.30839 19 C 2 S Ryd( 4S) 0.00004 4.34154 20 C 2 px Val( 2p) 1.14598 0.09998 21 C 2 px Ryd( 3p) 0.00209 0.81848 22 C 2 py Val( 2p) 1.07120 0.16909 23 C 2 py Ryd( 3p) 0.00441 0.88769 24 C 2 pz Val( 2p) 1.16262 0.15609 25 C 2 pz Ryd( 3p) 0.00431 1.31015 26 C 2 dxy Ryd( 3d) 0.00052 2.15634 27 C 2 dxz Ryd( 3d) 0.00016 2.11152 28 C 2 dyz Ryd( 3d) 0.00057 2.64898 29 C 2 dx2y2 Ryd( 3d) 0.00039 2.59872 30 C 2 dz2 Ryd( 3d) 0.00075 2.71892 31 C 3 S Cor( 1S) 1.99910 -9.83438 32 C 3 S Val( 2S) 0.94982 0.04275 33 C 3 S Ryd( 3S) 0.00058 1.38068 34 C 3 S Ryd( 4S) 0.00004 4.23446 35 C 3 px Val( 2p) 1.04141 0.10334 36 C 3 px Ryd( 3p) 0.00090 0.81628 37 C 3 py Val( 2p) 1.12951 0.16050 38 C 3 py Ryd( 3p) 0.00524 1.14753 39 C 3 pz Val( 2p) 1.11634 0.16482 40 C 3 pz Ryd( 3p) 0.00454 1.01620 41 C 3 dxy Ryd( 3d) 0.00029 2.11513 42 C 3 dxz Ryd( 3d) 0.00065 2.14746 43 C 3 dyz Ryd( 3d) 0.00097 2.77020 44 C 3 dx2y2 Ryd( 3d) 0.00044 2.56081 45 C 3 dz2 Ryd( 3d) 0.00046 2.64596 46 C 4 S Cor( 1S) 1.99901 -9.79384 47 C 4 S Val( 2S) 1.04972 0.00464 48 C 4 S Ryd( 3S) 0.00099 1.34730 49 C 4 S Ryd( 4S) 0.00002 4.55838 50 C 4 px Val( 2p) 1.09417 0.11691 51 C 4 px Ryd( 3p) 0.00078 0.85678 52 C 4 py Val( 2p) 1.28850 0.13828 53 C 4 py Ryd( 3p) 0.00476 1.33845 54 C 4 pz Val( 2p) 1.14501 0.16499 55 C 4 pz Ryd( 3p) 0.00335 1.00739 56 C 4 dxy Ryd( 3d) 0.00006 2.13396 57 C 4 dxz Ryd( 3d) 0.00039 2.16626 58 C 4 dyz Ryd( 3d) 0.00038 2.68970 59 C 4 dx2y2 Ryd( 3d) 0.00046 2.58971 60 C 4 dz2 Ryd( 3d) 0.00060 2.69268 61 C 5 S Cor( 1S) 1.99901 -9.79384 62 C 5 S Val( 2S) 1.04972 0.00464 63 C 5 S Ryd( 3S) 0.00099 1.34730 64 C 5 S Ryd( 4S) 0.00002 4.55838 65 C 5 px Val( 2p) 1.09417 0.11691 66 C 5 px Ryd( 3p) 0.00078 0.85678 67 C 5 py Val( 2p) 1.28850 0.13828 68 C 5 py Ryd( 3p) 0.00476 1.33845 69 C 5 pz Val( 2p) 1.14501 0.16499 70 C 5 pz Ryd( 3p) 0.00335 1.00739 71 C 5 dxy Ryd( 3d) 0.00006 2.13396 72 C 5 dxz Ryd( 3d) 0.00039 2.16626 73 C 5 dyz Ryd( 3d) 0.00038 2.68970 74 C 5 dx2y2 Ryd( 3d) 0.00046 2.58971 75 C 5 dz2 Ryd( 3d) 0.00060 2.69268 76 H 6 S Val( 1S) 0.81835 0.24461 77 H 6 S Ryd( 2S) 0.00197 0.76081 78 H 6 px Ryd( 2p) 0.00017 2.41159 79 H 6 py Ryd( 2p) 0.00033 3.04768 80 H 6 pz Ryd( 2p) 0.00017 2.85376 81 H 7 S Val( 1S) 0.81235 0.24690 82 H 7 S Ryd( 2S) 0.00131 0.75063 83 H 7 px Ryd( 2p) 0.00021 2.41604 84 H 7 py Ryd( 2p) 0.00008 2.71359 85 H 7 pz Ryd( 2p) 0.00040 3.19826 86 H 8 S Val( 1S) 0.81835 0.24461 87 H 8 S Ryd( 2S) 0.00197 0.76081 88 H 8 px Ryd( 2p) 0.00017 2.41159 89 H 8 py Ryd( 2p) 0.00033 3.04768 90 H 8 pz Ryd( 2p) 0.00017 2.85376 91 H 9 S Val( 1S) 0.81389 0.26589 92 H 9 S Ryd( 2S) 0.00142 0.79825 93 H 9 px Ryd( 2p) 0.00019 2.42943 94 H 9 py Ryd( 2p) 0.00037 3.11535 95 H 9 pz Ryd( 2p) 0.00020 2.75402 96 H 10 S Val( 1S) 0.81389 0.26589 97 H 10 S Ryd( 2S) 0.00142 0.79825 98 H 10 px Ryd( 2p) 0.00019 2.42943 99 H 10 py Ryd( 2p) 0.00037 3.11535 100 H 10 pz Ryd( 2p) 0.00020 2.75402 101 B 11 S Cor( 1S) 1.99906 -6.36940 102 B 11 S Val( 2S) 0.67842 0.28679 103 B 11 S Ryd( 3S) 0.00040 1.21402 104 B 11 S Ryd( 4S) 0.00020 3.13897 105 B 11 px Val( 2p) 0.57069 0.23023 106 B 11 px Ryd( 3p) 0.00183 0.68198 107 B 11 py Val( 2p) 0.69901 0.36615 108 B 11 py Ryd( 3p) 0.00377 0.66686 109 B 11 pz Val( 2p) 0.83920 0.39625 110 B 11 pz Ryd( 3p) 0.00309 0.81622 111 B 11 dxy Ryd( 3d) 0.00022 1.75823 112 B 11 dxz Ryd( 3d) 0.00026 1.71972 113 B 11 dyz Ryd( 3d) 0.00082 2.22860 114 B 11 dx2y2 Ryd( 3d) 0.00036 2.08257 115 B 11 dz2 Ryd( 3d) 0.00067 2.31873 116 H 12 S Val( 1S) 1.09609 0.20708 117 H 12 S Ryd( 2S) 0.00012 0.93834 118 H 12 px Ryd( 2p) 0.00004 2.43434 119 H 12 py Ryd( 2p) 0.00001 2.60747 120 H 12 pz Ryd( 2p) 0.00037 3.12454 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.25031 1.99910 4.23708 0.01413 6.25031 C 2 -0.33993 1.99907 4.32702 0.01384 6.33993 C 3 -0.25031 1.99910 4.23708 0.01413 6.25031 C 4 -0.58819 1.99901 4.57740 0.01178 6.58819 C 5 -0.58819 1.99901 4.57740 0.01178 6.58819 H 6 0.17902 0.00000 0.81835 0.00263 0.82098 H 7 0.18566 0.00000 0.81235 0.00199 0.81434 H 8 0.17902 0.00000 0.81835 0.00263 0.82098 H 9 0.18393 0.00000 0.81389 0.00218 0.81607 H 10 0.18393 0.00000 0.81389 0.00218 0.81607 B 11 0.20200 1.99906 2.78733 0.01162 4.79800 H 12 -0.09663 0.00000 1.09609 0.00053 1.09663 ======================================================================= * Total * -1.00000 11.99436 29.91624 0.08941 42.00000 Natural Population -------------------------------------------------------- Core 11.99436 ( 99.9530% of 12) Valence 29.91624 ( 99.7208% of 30) Natural Minimal Basis 41.91059 ( 99.7871% of 42) Natural Rydberg Basis 0.08941 ( 0.2129% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.95)2p( 3.29)3p( 0.01) C 2 [core]2S( 0.95)2p( 3.38)3p( 0.01) C 3 [core]2S( 0.95)2p( 3.29)3p( 0.01) C 4 [core]2S( 1.05)2p( 3.53)3p( 0.01) C 5 [core]2S( 1.05)2p( 3.53)3p( 0.01) H 6 1S( 0.82) H 7 1S( 0.81) H 8 1S( 0.82) H 9 1S( 0.81) H 10 1S( 0.81) B 11 [core]2S( 0.68)2p( 2.11)3p( 0.01) H 12 1S( 1.10) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 39.10620 2.89380 6 12 0 3 3 3 0.49 2(2) 1.90 39.10620 2.89380 6 12 0 3 3 3 0.49 3(1) 1.80 39.10620 2.89380 6 12 0 3 3 3 0.49 4(2) 1.80 39.10620 2.89380 6 12 0 3 3 3 0.49 5(1) 1.70 40.45431 1.54569 6 14 0 1 1 3 0.40 6(2) 1.70 40.37198 1.62802 6 14 0 1 1 3 0.49 7(3) 1.70 40.37198 1.62802 6 14 0 1 1 3 0.49 8(4) 1.70 40.45431 1.54569 6 14 0 1 1 3 0.40 9(1) 1.60 40.45431 1.54569 6 14 0 1 1 3 0.40 10(2) 1.60 40.37198 1.62802 6 14 0 1 1 3 0.49 11(3) 1.60 40.37198 1.62802 6 14 0 1 1 3 0.49 12(4) 1.60 40.45431 1.54569 6 14 0 1 1 3 0.40 13(1) 1.50 40.45431 1.54569 6 14 0 1 1 3 0.40 14(2) 1.50 40.37198 1.62802 6 14 0 1 1 3 0.49 15(3) 1.50 40.37198 1.62802 6 14 0 1 1 3 0.49 16(4) 1.50 40.45431 1.54569 6 14 0 1 1 3 0.40 17(1) 1.70 40.45431 1.54569 6 14 0 1 1 3 0.40 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 11.99438 ( 99.953% of 12) Valence Lewis 28.45993 ( 94.866% of 30) ================== ============================ Total Lewis 40.45431 ( 96.320% of 42) ----------------------------------------------------- Valence non-Lewis 1.48648 ( 3.539% of 42) Rydberg non-Lewis 0.05921 ( 0.141% of 42) ================== ============================ Total non-Lewis 1.54569 ( 3.680% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97970) BD ( 1) C 1 - C 2 ( 49.96%) 0.7068* C 1 s( 35.51%)p 1.81( 64.45%)d 0.00( 0.04%) -0.0001 0.5959 -0.0075 0.0006 0.0000 0.0000 -0.6876 -0.0034 0.4131 0.0325 0.0000 0.0000 -0.0146 -0.0133 -0.0016 ( 50.04%) 0.7074* C 2 s( 35.88%)p 1.79( 64.09%)d 0.00( 0.04%) -0.0001 0.5989 -0.0072 0.0010 0.0000 0.0000 0.7062 0.0327 -0.3753 0.0141 0.0000 0.0000 -0.0137 -0.0131 -0.0014 2. (1.98270) BD ( 1) C 1 - C 5 ( 50.77%) 0.7125* C 1 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) -0.0001 0.6132 -0.0079 0.0007 0.0000 0.0000 0.0578 0.0311 -0.7868 -0.0164 0.0000 0.0000 -0.0020 -0.0010 0.0179 ( 49.23%) 0.7017* C 5 s( 32.48%)p 2.08( 67.47%)d 0.00( 0.05%) 0.0000 0.5696 -0.0200 0.0010 0.0000 0.0000 -0.0026 0.0270 0.8202 0.0353 0.0000 0.0000 0.0006 -0.0020 0.0212 3. (1.76864) BD ( 2) C 1 - C 5 ( 48.12%) 0.6937* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0213 0.0000 0.0000 0.0000 0.0000 -0.0031 -0.0171 0.0000 0.0000 0.0000 ( 51.88%) 0.7203* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0054 0.0000 0.0000 0.0000 0.0000 -0.0016 0.0185 0.0000 0.0000 0.0000 4. (1.98569) BD ( 1) C 1 - H 6 ( 59.32%) 0.7702* C 1 s( 26.87%)p 2.72( 73.09%)d 0.00( 0.05%) -0.0003 0.5181 0.0133 -0.0012 0.0000 0.0000 0.7227 -0.0089 0.4566 -0.0101 0.0000 0.0000 0.0177 -0.0131 -0.0004 ( 40.68%) 0.6378* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0026 0.0000 -0.0187 -0.0116 5. (1.97970) BD ( 1) C 2 - C 3 ( 50.04%) 0.7074* C 2 s( 35.88%)p 1.79( 64.09%)d 0.00( 0.04%) -0.0001 0.5989 -0.0072 0.0010 0.0000 0.0000 -0.7062 -0.0327 -0.3753 0.0141 0.0000 0.0000 0.0137 -0.0131 -0.0014 ( 49.96%) 0.7068* C 3 s( 35.51%)p 1.81( 64.45%)d 0.00( 0.04%) -0.0001 0.5959 -0.0075 0.0006 0.0000 0.0000 0.6876 0.0034 0.4131 0.0325 0.0000 0.0000 0.0146 -0.0133 -0.0016 6. (1.98505) BD ( 1) C 2 - H 7 ( 59.44%) 0.7710* C 2 s( 28.22%)p 2.54( 71.74%)d 0.00( 0.04%) -0.0004 0.5311 0.0116 -0.0020 0.0000 0.0000 0.0000 0.0000 0.8470 -0.0076 0.0000 0.0000 0.0000 -0.0006 0.0210 ( 40.56%) 0.6369* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0011 0.0000 0.0000 -0.0217 7. (1.98270) BD ( 1) C 3 - C 4 ( 50.77%) 0.7125* C 3 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) -0.0001 0.6132 -0.0079 0.0007 0.0000 0.0000 -0.0578 -0.0311 -0.7868 -0.0164 0.0000 0.0000 0.0020 -0.0010 0.0179 ( 49.23%) 0.7017* C 4 s( 32.48%)p 2.08( 67.47%)d 0.00( 0.05%) 0.0000 0.5696 -0.0200 0.0010 0.0000 0.0000 0.0026 -0.0270 0.8202 0.0353 0.0000 0.0000 -0.0006 -0.0020 0.0212 8. (1.76864) BD ( 2) C 3 - C 4 ( 48.12%) 0.6937* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0213 0.0000 0.0000 0.0000 0.0000 0.0031 -0.0171 0.0000 0.0000 0.0000 ( 51.88%) 0.7203* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0054 0.0000 0.0000 0.0000 0.0000 0.0016 0.0185 0.0000 0.0000 0.0000 9. (1.98569) BD ( 1) C 3 - H 8 ( 59.32%) 0.7702* C 3 s( 26.87%)p 2.72( 73.09%)d 0.00( 0.05%) 0.0003 -0.5181 -0.0133 0.0012 0.0000 0.0000 0.7227 -0.0089 -0.4566 0.0101 0.0000 0.0000 0.0177 0.0131 0.0004 ( 40.68%) 0.6378* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0026 0.0000 -0.0187 0.0116 10. (1.98421) BD ( 1) C 4 - H 9 ( 59.42%) 0.7708* C 4 s( 25.41%)p 2.93( 74.54%)d 0.00( 0.05%) 0.0003 -0.5041 0.0051 0.0025 0.0000 0.0000 0.7904 -0.0002 0.3471 0.0088 0.0000 0.0000 -0.0111 0.0178 0.0070 ( 40.58%) 0.6370* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0005 0.0000 -0.0192 -0.0100 11. (1.96997) BD ( 1) C 4 - B 11 ( 66.71%) 0.8167* C 4 s( 42.01%)p 1.38( 57.98%)d 0.00( 0.01%) 0.0000 0.6480 0.0159 0.0012 0.0000 0.0000 0.6119 -0.0294 -0.4522 -0.0090 0.0000 0.0000 -0.0058 -0.0070 -0.0007 ( 33.29%) 0.5770* B 11 s( 33.42%)p 1.99( 66.50%)d 0.00( 0.08%) 0.0000 0.5781 -0.0060 0.0048 0.0000 0.0000 -0.7056 -0.0394 0.4068 -0.0096 0.0000 0.0000 -0.0230 -0.0156 -0.0005 12. (1.98421) BD ( 1) C 5 - H 10 ( 59.42%) 0.7708* C 5 s( 25.41%)p 2.93( 74.54%)d 0.00( 0.05%) 0.0003 -0.5041 0.0051 0.0025 0.0000 0.0000 -0.7904 0.0002 0.3471 0.0088 0.0000 0.0000 0.0111 0.0178 0.0070 ( 40.58%) 0.6370* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0005 0.0000 0.0192 -0.0100 13. (1.96997) BD ( 1) C 5 - B 11 ( 66.71%) 0.8167* C 5 s( 42.01%)p 1.38( 57.98%)d 0.00( 0.01%) 0.0000 -0.6480 -0.0159 -0.0012 0.0000 0.0000 0.6119 -0.0294 0.4522 0.0090 0.0000 0.0000 -0.0058 0.0070 0.0007 ( 33.29%) 0.5770* B 11 s( 33.42%)p 1.99( 66.50%)d 0.00( 0.08%) 0.0000 -0.5781 0.0060 -0.0048 0.0000 0.0000 -0.7056 -0.0394 -0.4068 0.0096 0.0000 0.0000 -0.0230 0.0156 0.0005 14. (1.98606) BD ( 1) B 11 - H 12 ( 44.90%) 0.6701* B 11 s( 33.12%)p 2.02( 66.82%)d 0.00( 0.06%) -0.0005 0.5754 0.0070 -0.0060 0.0000 0.0000 0.0000 0.0000 -0.8175 0.0018 0.0000 0.0000 0.0000 0.0016 0.0237 ( 55.10%) 0.7423* H 12 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0001 0.0000 0.0000 0.0180 15. (1.99910) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99907) CR ( 1) C 2 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. (1.99910) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99902) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99902) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99907) CR ( 1) B 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.14698) LP ( 1) C 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0282 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0088 0.0000 0.0000 0.0000 22. (0.57256) LP*( 1) B 11 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0534 0.0000 0.0000 0.0000 0.0000 0.0000 0.0199 0.0000 0.0000 0.0000 23. (0.00520) RY*( 1) C 1 s( 0.03%)p99.99( 91.92%)d99.99( 8.06%) 0.0000 0.0121 -0.0069 -0.0079 0.0000 0.0000 -0.0190 -0.8880 -0.0213 -0.3603 0.0000 0.0000 0.2692 -0.0750 -0.0499 24. (0.00313) RY*( 2) C 1 s( 0.17%)p99.99( 97.83%)d11.83( 2.00%) 0.0000 0.0009 0.0399 -0.0099 0.0000 0.0000 0.0253 -0.3688 -0.0292 0.9169 0.0000 0.0000 0.0509 0.0681 0.1132 25. (0.00098) RY*( 3) C 1 s( 0.00%)p 1.00( 2.47%)d39.52( 97.53%) 0.0000 0.0000 0.0000 0.0000 0.0166 0.1562 0.0000 0.0000 0.0000 0.0000 -0.4823 0.8618 0.0000 0.0000 0.0000 26. (0.00045) RY*( 4) C 1 s( 0.00%)p 1.00( 87.16%)d 0.15( 12.84%) 0.0000 0.0000 0.0000 0.0000 0.0143 0.9335 0.0000 0.0000 0.0000 0.0000 -0.2126 -0.2885 0.0000 0.0000 0.0000 27. (0.00030) RY*( 5) C 1 s( 86.34%)p 0.01( 1.00%)d 0.15( 12.66%) 0.0000 0.0021 0.9230 0.1071 0.0000 0.0000 -0.0215 0.0853 -0.0025 -0.0475 0.0000 0.0000 0.3028 0.1229 0.1405 28. (0.00013) RY*( 6) C 1 s( 11.02%)p 0.19( 2.10%)d 7.88( 86.88%) 0.0000 0.0035 0.3291 0.0437 0.0000 0.0000 0.0102 -0.1207 -0.0206 0.0768 0.0000 0.0000 -0.5099 -0.3303 -0.7069 29. (0.00005) RY*( 7) C 1 s( 64.80%)p 0.00( 0.02%)d 0.54( 35.18%) 30. (0.00001) RY*( 8) C 1 s( 12.71%)p 0.40( 5.05%)d 6.47( 82.24%) 31. (0.00001) RY*( 9) C 1 s( 24.94%)p 0.09( 2.19%)d 2.92( 72.86%) 32. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 10.41%)d 8.61( 89.59%) 33. (0.00435) RY*( 1) C 2 s( 0.02%)p99.99( 93.02%)d99.99( 6.96%) 0.0000 0.0117 -0.0027 0.0033 0.0000 0.0000 0.0000 0.0000 -0.0219 -0.9642 0.0000 0.0000 0.0000 0.1017 0.2434 34. (0.00250) RY*( 2) C 2 s( 0.00%)p 1.00( 97.79%)d 0.02( 2.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0429 0.9879 0.0000 0.0000 0.0000 0.0000 0.1487 0.0000 0.0000 35. (0.00126) RY*( 3) C 2 s( 0.00%)p 1.00( 93.95%)d 0.06( 6.05%) 0.0000 0.0000 0.0000 0.0000 0.0252 0.9689 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2460 0.0000 0.0000 0.0000 36. (0.00052) RY*( 4) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 37. (0.00036) RY*( 5) C 2 s( 98.77%)p 0.00( 0.10%)d 0.01( 1.14%) 0.0000 0.0014 0.9865 0.1204 0.0000 0.0000 0.0000 0.0000 -0.0165 0.0267 0.0000 0.0000 0.0000 0.0214 0.1044 38. (0.00012) RY*( 6) C 2 s( 0.00%)p 1.00( 2.25%)d43.44( 97.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0261 -0.1477 0.0000 0.0000 0.0000 0.0000 0.9887 0.0000 0.0000 39. (0.00005) RY*( 7) C 2 s( 58.42%)p 0.00( 0.07%)d 0.71( 41.51%) 40. (0.00001) RY*( 8) C 2 s( 39.94%)p 0.02( 0.62%)d 1.49( 59.44%) 41. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 6.06%)d15.50( 93.94%) 42. (0.00001) RY*(10) C 2 s( 2.88%)p 2.16( 6.24%)d31.53( 90.88%) 43. (0.00520) RY*( 1) C 3 s( 0.03%)p99.99( 91.92%)d99.99( 8.06%) 0.0000 0.0121 -0.0069 -0.0079 0.0000 0.0000 0.0190 0.8880 -0.0213 -0.3603 0.0000 0.0000 -0.2692 -0.0750 -0.0499 44. (0.00313) RY*( 2) C 3 s( 0.17%)p99.99( 97.83%)d11.83( 2.00%) 0.0000 0.0009 0.0399 -0.0099 0.0000 0.0000 -0.0253 0.3688 -0.0292 0.9169 0.0000 0.0000 -0.0509 0.0681 0.1132 45. (0.00098) RY*( 3) C 3 s( 0.00%)p 1.00( 2.47%)d39.52( 97.53%) 0.0000 0.0000 0.0000 0.0000 0.0166 0.1562 0.0000 0.0000 0.0000 0.0000 0.4823 0.8618 0.0000 0.0000 0.0000 46. (0.00045) RY*( 4) C 3 s( 0.00%)p 1.00( 87.16%)d 0.15( 12.84%) 0.0000 0.0000 0.0000 0.0000 0.0143 0.9335 0.0000 0.0000 0.0000 0.0000 0.2126 -0.2885 0.0000 0.0000 0.0000 47. (0.00030) RY*( 5) C 3 s( 86.34%)p 0.01( 1.00%)d 0.15( 12.66%) 0.0000 0.0021 0.9230 0.1071 0.0000 0.0000 0.0215 -0.0853 -0.0025 -0.0475 0.0000 0.0000 -0.3028 0.1229 0.1405 48. (0.00013) RY*( 6) C 3 s( 11.02%)p 0.19( 2.10%)d 7.88( 86.88%) 0.0000 0.0035 0.3291 0.0437 0.0000 0.0000 -0.0102 0.1207 -0.0206 0.0768 0.0000 0.0000 0.5099 -0.3303 -0.7069 49. (0.00005) RY*( 7) C 3 s( 64.80%)p 0.00( 0.02%)d 0.54( 35.18%) 50. (0.00001) RY*( 8) C 3 s( 12.71%)p 0.40( 5.05%)d 6.47( 82.24%) 51. (0.00001) RY*( 9) C 3 s( 24.94%)p 0.09( 2.19%)d 2.92( 72.86%) 52. (0.00000) RY*(10) C 3 s( 0.00%)p 1.00( 10.41%)d 8.61( 89.59%) 53. (0.00345) RY*( 1) C 4 s( 0.47%)p99.99( 94.05%)d11.56( 5.48%) 0.0000 -0.0332 0.0602 0.0029 0.0000 0.0000 -0.0221 -0.9657 -0.0124 0.0851 0.0000 0.0000 -0.2205 0.0522 0.0585 54. (0.00205) RY*( 2) C 4 s( 1.82%)p52.46( 95.27%)d 1.60( 2.91%) 0.0000 0.0085 0.1310 -0.0303 0.0000 0.0000 -0.0034 -0.0519 0.0342 -0.9741 0.0000 0.0000 -0.0604 0.0843 0.1355 55. (0.00089) RY*( 3) C 4 s( 0.00%)p 1.00( 70.10%)d 0.43( 29.90%) 0.0000 0.0000 0.0000 0.0000 -0.0052 0.8372 0.0000 0.0000 0.0000 0.0000 -0.1117 0.5353 0.0000 0.0000 0.0000 56. (0.00017) RY*( 4) C 4 s( 88.58%)p 0.01( 0.64%)d 0.12( 10.78%) 0.0000 0.0008 0.9314 -0.1353 0.0000 0.0000 -0.0073 0.0033 0.0234 0.0760 0.0000 0.0000 0.1674 -0.2182 -0.1794 57. (0.00006) RY*( 5) C 4 s( 0.00%)p 1.00( 15.93%)d 5.28( 84.07%) 58. (0.00006) RY*( 6) C 4 s( 1.03%)p 1.46( 1.50%)d94.66( 97.47%) 59. (0.00001) RY*( 7) C 4 s( 3.49%)p 0.32( 1.13%)d27.36( 95.38%) 60. (0.00001) RY*( 8) C 4 s( 4.94%)p 1.50( 7.38%)d17.77( 87.69%) 61. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 14.00%)d 6.14( 86.00%) 62. (0.00001) RY*(10) C 4 s( 99.77%)p 0.00( 0.04%)d 0.00( 0.19%) 63. (0.00345) RY*( 1) C 5 s( 0.47%)p99.99( 94.05%)d11.56( 5.48%) 0.0000 -0.0332 0.0602 0.0029 0.0000 0.0000 0.0221 0.9657 -0.0124 0.0851 0.0000 0.0000 0.2205 0.0522 0.0585 64. (0.00205) RY*( 2) C 5 s( 1.82%)p52.46( 95.27%)d 1.60( 2.91%) 0.0000 0.0085 0.1310 -0.0303 0.0000 0.0000 0.0034 0.0519 0.0342 -0.9741 0.0000 0.0000 0.0604 0.0843 0.1355 65. (0.00089) RY*( 3) C 5 s( 0.00%)p 1.00( 70.10%)d 0.43( 29.90%) 0.0000 0.0000 0.0000 0.0000 -0.0052 0.8372 0.0000 0.0000 0.0000 0.0000 0.1117 0.5353 0.0000 0.0000 0.0000 66. (0.00017) RY*( 4) C 5 s( 88.58%)p 0.01( 0.64%)d 0.12( 10.78%) 0.0000 0.0008 0.9314 -0.1353 0.0000 0.0000 0.0073 -0.0033 0.0234 0.0760 0.0000 0.0000 -0.1674 -0.2182 -0.1794 67. (0.00006) RY*( 5) C 5 s( 0.00%)p 1.00( 15.93%)d 5.28( 84.07%) 68. (0.00006) RY*( 6) C 5 s( 1.03%)p 1.46( 1.50%)d94.66( 97.47%) 69. (0.00001) RY*( 7) C 5 s( 3.49%)p 0.32( 1.13%)d27.36( 95.38%) 70. (0.00001) RY*( 8) C 5 s( 4.94%)p 1.50( 7.38%)d17.77( 87.69%) 71. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 14.00%)d 6.14( 86.00%) 72. (0.00001) RY*(10) C 5 s( 99.77%)p 0.00( 0.04%)d 0.00( 0.19%) 73. (0.00198) RY*( 1) H 6 s( 99.98%)p 0.00( 0.02%) -0.0029 0.9999 0.0000 -0.0038 -0.0143 74. (0.00017) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 75. (0.00007) RY*( 3) H 6 s( 0.01%)p 1.00( 99.99%) 76. (0.00001) RY*( 4) H 6 s( 0.06%)p99.99( 99.94%) 77. (0.00131) RY*( 1) H 7 s( 99.96%)p 0.00( 0.04%) -0.0015 0.9998 0.0000 0.0000 -0.0207 78. (0.00021) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 79. (0.00008) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 80. (0.00001) RY*( 4) H 7 s( 0.09%)p99.99( 99.91%) 81. (0.00198) RY*( 1) H 8 s( 99.98%)p 0.00( 0.02%) -0.0029 0.9999 0.0000 0.0038 -0.0143 82. (0.00017) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 83. (0.00007) RY*( 3) H 8 s( 0.01%)p 1.00( 99.99%) 84. (0.00001) RY*( 4) H 8 s( 0.06%)p99.99( 99.94%) 85. (0.00143) RY*( 1) H 9 s( 99.27%)p 0.01( 0.73%) -0.0017 0.9964 0.0000 0.0791 -0.0316 86. (0.00019) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 87. (0.00016) RY*( 3) H 9 s( 0.44%)p99.99( 99.56%) 0.0006 0.0662 0.0000 -0.4859 0.8715 88. (0.00001) RY*( 4) H 9 s( 0.33%)p99.99( 99.67%) 89. (0.00143) RY*( 1) H 10 s( 99.27%)p 0.01( 0.73%) -0.0017 0.9964 0.0000 -0.0791 -0.0316 90. (0.00019) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 91. (0.00016) RY*( 3) H 10 s( 0.44%)p99.99( 99.56%) 0.0006 0.0662 0.0000 0.4859 0.8715 92. (0.00001) RY*( 4) H 10 s( 0.33%)p99.99( 99.67%) 93. (0.00331) RY*( 1) B 11 s( 3.33%)p27.22( 90.56%)d 1.84( 6.12%) 0.0000 -0.0078 0.1735 0.0557 0.0000 0.0000 0.0000 0.0000 -0.0133 -0.9515 0.0000 0.0000 0.0000 -0.0896 -0.2305 94. (0.00208) RY*( 2) B 11 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0537 0.9968 0.0000 0.0000 0.0000 0.0000 -0.0596 0.0000 0.0000 95. (0.00025) RY*( 3) B 11 s( 93.41%)p 0.02( 1.65%)d 0.05( 4.93%) 0.0000 0.0027 0.9126 0.3182 0.0000 0.0000 0.0000 0.0000 0.0134 0.1279 0.0000 0.0000 0.0000 0.1143 0.1905 96. (0.00022) RY*( 4) B 11 s( 0.00%)p 1.00( 85.68%)d 0.17( 14.32%) 0.0000 0.0000 0.0000 0.0000 0.0419 0.9247 0.0000 0.0000 0.0000 0.0000 0.0000 0.3784 0.0000 0.0000 0.0000 97. (0.00022) RY*( 5) B 11 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 1.0000 0.0000 0.0000 0.0000 0.0000 98. (0.00013) RY*( 6) B 11 s( 94.10%)p 0.00( 0.02%)d 0.06( 5.88%) 0.0000 0.0025 -0.3170 0.9168 0.0000 0.0000 0.0000 0.0000 -0.0113 0.0109 0.0000 0.0000 0.0000 0.1989 -0.1387 99. (0.00008) RY*( 7) B 11 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 100. (0.00001) RY*( 8) B 11 s( 4.91%)p 0.25( 1.24%)d19.13( 93.86%) 101. (0.00001) RY*( 9) B 11 s( 4.30%)p 1.54( 6.60%)d20.75( 89.11%) 102. (0.00000) RY*(10) B 11 s( 0.00%)p 1.00( 14.36%)d 5.96( 85.64%) 103. (0.00012) RY*( 1) H 12 s( 99.90%)p 0.00( 0.10%) -0.0007 0.9995 0.0000 0.0000 0.0312 104. (0.00004) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 105. (0.00001) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 106. (0.00001) RY*( 4) H 12 s( 0.13%)p99.99( 99.87%) 107. (0.01838) BD*( 1) C 1 - C 2 ( 50.04%) 0.7074* C 1 s( 35.51%)p 1.81( 64.45%)d 0.00( 0.04%) -0.0001 0.5959 -0.0075 0.0006 0.0000 0.0000 -0.6876 -0.0034 0.4131 0.0325 0.0000 0.0000 -0.0146 -0.0133 -0.0016 ( 49.96%) -0.7068* C 2 s( 35.88%)p 1.79( 64.09%)d 0.00( 0.04%) -0.0001 0.5989 -0.0072 0.0010 0.0000 0.0000 0.7062 0.0327 -0.3753 0.0141 0.0000 0.0000 -0.0137 -0.0131 -0.0014 108. (0.01822) BD*( 1) C 1 - C 5 ( 49.23%) 0.7017* C 1 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) 0.0001 -0.6132 0.0079 -0.0007 0.0000 0.0000 -0.0578 -0.0311 0.7868 0.0164 0.0000 0.0000 0.0020 0.0010 -0.0179 ( 50.77%) -0.7125* C 5 s( 32.48%)p 2.08( 67.47%)d 0.00( 0.05%) 0.0000 -0.5696 0.0200 -0.0010 0.0000 0.0000 0.0026 -0.0270 -0.8202 -0.0353 0.0000 0.0000 -0.0006 0.0020 -0.0212 109. (0.36764) BD*( 2) C 1 - C 5 ( 51.88%) 0.7203* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0213 0.0000 0.0000 0.0000 0.0000 -0.0031 -0.0171 0.0000 0.0000 0.0000 ( 48.12%) -0.6937* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0054 0.0000 0.0000 0.0000 0.0000 -0.0016 0.0185 0.0000 0.0000 0.0000 110. (0.01842) BD*( 1) C 1 - H 6 ( 40.68%) 0.6378* C 1 s( 26.87%)p 2.72( 73.09%)d 0.00( 0.05%) 0.0003 -0.5181 -0.0133 0.0012 0.0000 0.0000 -0.7227 0.0089 -0.4566 0.0101 0.0000 0.0000 -0.0177 0.0131 0.0004 ( 59.32%) -0.7702* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0026 0.0000 0.0187 0.0116 111. (0.01838) BD*( 1) C 2 - C 3 ( 49.96%) 0.7068* C 2 s( 35.88%)p 1.79( 64.09%)d 0.00( 0.04%) 0.0001 -0.5989 0.0072 -0.0010 0.0000 0.0000 0.7062 0.0327 0.3753 -0.0141 0.0000 0.0000 -0.0137 0.0131 0.0014 ( 50.04%) -0.7074* C 3 s( 35.51%)p 1.81( 64.45%)d 0.00( 0.04%) 0.0001 -0.5959 0.0075 -0.0006 0.0000 0.0000 -0.6876 -0.0034 -0.4131 -0.0325 0.0000 0.0000 -0.0146 0.0133 0.0016 112. (0.01273) BD*( 1) C 2 - H 7 ( 40.56%) 0.6369* C 2 s( 28.22%)p 2.54( 71.74%)d 0.00( 0.04%) 0.0004 -0.5311 -0.0116 0.0020 0.0000 0.0000 0.0000 0.0000 -0.8470 0.0076 0.0000 0.0000 0.0000 0.0006 -0.0210 ( 59.44%) -0.7710* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0011 0.0000 0.0000 0.0217 113. (0.01822) BD*( 1) C 3 - C 4 ( 49.23%) 0.7017* C 3 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) 0.0001 -0.6132 0.0079 -0.0007 0.0000 0.0000 0.0578 0.0311 0.7868 0.0164 0.0000 0.0000 -0.0020 0.0010 -0.0179 ( 50.77%) -0.7125* C 4 s( 32.48%)p 2.08( 67.47%)d 0.00( 0.05%) 0.0000 -0.5696 0.0200 -0.0010 0.0000 0.0000 -0.0026 0.0270 -0.8202 -0.0353 0.0000 0.0000 0.0006 0.0020 -0.0212 114. (0.36764) BD*( 2) C 3 - C 4 ( 51.88%) 0.7203* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0213 0.0000 0.0000 0.0000 0.0000 0.0031 -0.0171 0.0000 0.0000 0.0000 ( 48.12%) -0.6937* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0054 0.0000 0.0000 0.0000 0.0000 0.0016 0.0185 0.0000 0.0000 0.0000 115. (0.01842) BD*( 1) C 3 - H 8 ( 40.68%) 0.6378* C 3 s( 26.87%)p 2.72( 73.09%)d 0.00( 0.05%) -0.0003 0.5181 0.0133 -0.0012 0.0000 0.0000 -0.7227 0.0089 0.4566 -0.0101 0.0000 0.0000 -0.0177 -0.0131 -0.0004 ( 59.32%) -0.7702* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0026 0.0000 0.0187 -0.0116 116. (0.01519) BD*( 1) C 4 - H 9 ( 40.58%) 0.6370* C 4 s( 25.41%)p 2.93( 74.54%)d 0.00( 0.05%) -0.0003 0.5041 -0.0051 -0.0025 0.0000 0.0000 -0.7904 0.0002 -0.3471 -0.0088 0.0000 0.0000 0.0111 -0.0178 -0.0070 ( 59.42%) -0.7708* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0005 0.0000 0.0192 0.0100 117. (0.01030) BD*( 1) C 4 - B 11 ( 33.29%) 0.5770* C 4 s( 42.01%)p 1.38( 57.98%)d 0.00( 0.01%) 0.0000 -0.6480 -0.0159 -0.0012 0.0000 0.0000 -0.6119 0.0294 0.4522 0.0090 0.0000 0.0000 0.0058 0.0070 0.0007 ( 66.71%) -0.8167* B 11 s( 33.42%)p 1.99( 66.50%)d 0.00( 0.08%) 0.0000 -0.5781 0.0060 -0.0048 0.0000 0.0000 0.7056 0.0394 -0.4068 0.0096 0.0000 0.0000 0.0230 0.0156 0.0005 118. (0.01519) BD*( 1) C 5 - H 10 ( 40.58%) 0.6370* C 5 s( 25.41%)p 2.93( 74.54%)d 0.00( 0.05%) -0.0003 0.5041 -0.0051 -0.0025 0.0000 0.0000 0.7904 -0.0002 -0.3471 -0.0088 0.0000 0.0000 -0.0111 -0.0178 -0.0070 ( 59.42%) -0.7708* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0005 0.0000 -0.0192 0.0100 119. (0.01030) BD*( 1) C 5 - B 11 ( 33.29%) 0.5770* C 5 s( 42.01%)p 1.38( 57.98%)d 0.00( 0.01%) 0.0000 0.6480 0.0159 0.0012 0.0000 0.0000 -0.6119 0.0294 -0.4522 -0.0090 0.0000 0.0000 0.0058 -0.0070 -0.0007 ( 66.71%) -0.8167* B 11 s( 33.42%)p 1.99( 66.50%)d 0.00( 0.08%) 0.0000 0.5781 -0.0060 0.0048 0.0000 0.0000 0.7056 0.0394 0.4068 -0.0096 0.0000 0.0000 0.0230 -0.0156 -0.0005 120. (0.00491) BD*( 1) B 11 - H 12 ( 55.10%) 0.7423* B 11 s( 33.12%)p 2.02( 66.82%)d 0.00( 0.06%) -0.0005 0.5754 0.0070 -0.0060 0.0000 0.0000 0.0000 0.0000 -0.8175 0.0018 0.0000 0.0000 0.0000 0.0016 0.0237 ( 44.90%) -0.6701* H 12 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0001 0.0000 0.0000 0.0180 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) C 1 - C 2 60.2 270.0 57.2 270.0 3.0 116.0 90.0 3.7 2. BD ( 1) C 1 - C 5 177.6 90.0 173.7 90.0 3.9 1.6 90.0 4.0 3. BD ( 2) C 1 - C 5 177.6 90.0 90.0 0.0 90.0 90.0 0.0 90.0 5. BD ( 1) C 2 - C 3 119.8 270.0 116.0 270.0 3.7 57.2 90.0 3.0 7. BD ( 1) C 3 - C 4 177.6 270.0 173.7 270.0 3.9 1.6 270.0 4.0 8. BD ( 2) C 3 - C 4 177.6 270.0 90.0 0.0 90.0 90.0 0.0 90.0 11. BD ( 1) C 4 - B 11 122.4 90.0 128.4 90.0 6.0 61.9 270.0 4.4 13. BD ( 1) C 5 - B 11 122.4 270.0 128.4 270.0 6.0 61.9 90.0 4.4 21. LP ( 1) C 2 -- -- 90.0 0.0 -- -- -- -- 22. LP*( 1) B 11 -- -- 90.0 0.0 -- -- -- -- 109. BD*( 2) C 1 - C 5 177.6 90.0 90.0 0.0 90.0 90.0 0.0 90.0 114. BD*( 2) C 3 - C 4 177.6 270.0 90.0 0.0 90.0 90.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 44. RY*( 2) C 3 1.77 1.40 0.045 1. BD ( 1) C 1 - C 2 / 63. RY*( 1) C 5 1.40 1.94 0.047 1. BD ( 1) C 1 - C 2 /108. BD*( 1) C 1 - C 5 3.21 1.27 0.057 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 1 - H 6 0.88 1.11 0.028 1. BD ( 1) C 1 - C 2 /111. BD*( 1) C 2 - C 3 2.89 1.25 0.054 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - H 7 1.18 1.12 0.032 1. BD ( 1) C 1 - C 2 /115. BD*( 1) C 3 - H 8 2.23 1.11 0.044 1. BD ( 1) C 1 - C 2 /118. BD*( 1) C 5 - H 10 1.97 1.13 0.042 2. BD ( 1) C 1 - C 5 / 33. RY*( 1) C 2 0.64 1.92 0.031 2. BD ( 1) C 1 - C 5 / 34. RY*( 2) C 2 1.30 1.38 0.038 2. BD ( 1) C 1 - C 5 / 94. RY*( 2) B 11 0.81 1.11 0.027 2. BD ( 1) C 1 - C 5 /107. BD*( 1) C 1 - C 2 3.32 1.25 0.057 2. BD ( 1) C 1 - C 5 /110. BD*( 1) C 1 - H 6 1.32 1.11 0.034 2. BD ( 1) C 1 - C 5 /112. BD*( 1) C 2 - H 7 2.33 1.11 0.045 2. BD ( 1) C 1 - C 5 /118. BD*( 1) C 5 - H 10 0.89 1.12 0.028 2. BD ( 1) C 1 - C 5 /119. BD*( 1) C 5 - B 11 3.47 1.21 0.058 2. BD ( 1) C 1 - C 5 /120. BD*( 1) B 11 - H 12 1.12 1.16 0.032 3. BD ( 2) C 1 - C 5 / 21. LP ( 1) C 2 37.20 0.13 0.083 3. BD ( 2) C 1 - C 5 / 22. LP*( 1) B 11 24.28 0.25 0.077 3. BD ( 2) C 1 - C 5 / 35. RY*( 3) C 2 1.40 0.91 0.034 3. BD ( 2) C 1 - C 5 / 96. RY*( 4) B 11 0.87 0.85 0.026 3. BD ( 2) C 1 - C 5 /109. BD*( 2) C 1 - C 5 0.70 0.28 0.013 4. BD ( 1) C 1 - H 6 / 33. RY*( 1) C 2 1.04 1.77 0.038 4. BD ( 1) C 1 - H 6 / 63. RY*( 1) C 5 0.90 1.78 0.036 4. BD ( 1) C 1 - H 6 /108. BD*( 1) C 1 - C 5 0.60 1.12 0.023 4. BD ( 1) C 1 - H 6 /111. BD*( 1) C 2 - C 3 3.68 1.09 0.057 4. BD ( 1) C 1 - H 6 /119. BD*( 1) C 5 - B 11 2.74 1.06 0.048 5. BD ( 1) C 2 - C 3 / 24. RY*( 2) C 1 1.77 1.40 0.045 5. BD ( 1) C 2 - C 3 / 53. RY*( 1) C 4 1.40 1.94 0.047 5. BD ( 1) C 2 - C 3 /107. BD*( 1) C 1 - C 2 2.89 1.25 0.054 5. BD ( 1) C 2 - C 3 /110. BD*( 1) C 1 - H 6 2.23 1.11 0.044 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 2 - H 7 1.18 1.12 0.032 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - C 4 3.21 1.27 0.057 5. BD ( 1) C 2 - C 3 /115. BD*( 1) C 3 - H 8 0.88 1.11 0.028 5. BD ( 1) C 2 - C 3 /116. BD*( 1) C 4 - H 9 1.97 1.13 0.042 6. BD ( 1) C 2 - H 7 / 23. RY*( 1) C 1 1.08 1.74 0.039 6. BD ( 1) C 2 - H 7 / 43. RY*( 1) C 3 1.08 1.74 0.039 6. BD ( 1) C 2 - H 7 /107. BD*( 1) C 1 - C 2 0.65 1.10 0.024 6. BD ( 1) C 2 - H 7 /108. BD*( 1) C 1 - C 5 3.37 1.12 0.055 6. BD ( 1) C 2 - H 7 /111. BD*( 1) C 2 - C 3 0.65 1.10 0.024 6. BD ( 1) C 2 - H 7 /113. BD*( 1) C 3 - C 4 3.37 1.12 0.055 7. BD ( 1) C 3 - C 4 / 33. RY*( 1) C 2 0.64 1.92 0.031 7. BD ( 1) C 3 - C 4 / 34. RY*( 2) C 2 1.30 1.38 0.038 7. BD ( 1) C 3 - C 4 / 94. RY*( 2) B 11 0.81 1.11 0.027 7. BD ( 1) C 3 - C 4 /111. BD*( 1) C 2 - C 3 3.32 1.25 0.057 7. BD ( 1) C 3 - C 4 /112. BD*( 1) C 2 - H 7 2.33 1.11 0.045 7. BD ( 1) C 3 - C 4 /115. BD*( 1) C 3 - H 8 1.32 1.11 0.034 7. BD ( 1) C 3 - C 4 /116. BD*( 1) C 4 - H 9 0.89 1.12 0.028 7. BD ( 1) C 3 - C 4 /117. BD*( 1) C 4 - B 11 3.47 1.21 0.058 7. BD ( 1) C 3 - C 4 /120. BD*( 1) B 11 - H 12 1.12 1.16 0.032 8. BD ( 2) C 3 - C 4 / 21. LP ( 1) C 2 37.20 0.13 0.083 8. BD ( 2) C 3 - C 4 / 22. LP*( 1) B 11 24.28 0.25 0.077 8. BD ( 2) C 3 - C 4 / 35. RY*( 3) C 2 1.40 0.91 0.034 8. BD ( 2) C 3 - C 4 / 96. RY*( 4) B 11 0.87 0.85 0.026 8. BD ( 2) C 3 - C 4 /114. BD*( 2) C 3 - C 4 0.70 0.28 0.013 9. BD ( 1) C 3 - H 8 / 33. RY*( 1) C 2 1.04 1.77 0.038 9. BD ( 1) C 3 - H 8 / 53. RY*( 1) C 4 0.90 1.78 0.036 9. BD ( 1) C 3 - H 8 /107. BD*( 1) C 1 - C 2 3.68 1.09 0.057 9. BD ( 1) C 3 - H 8 /113. BD*( 1) C 3 - C 4 0.60 1.12 0.023 9. BD ( 1) C 3 - H 8 /117. BD*( 1) C 4 - B 11 2.74 1.06 0.048 10. BD ( 1) C 4 - H 9 / 43. RY*( 1) C 3 1.07 1.71 0.038 10. BD ( 1) C 4 - H 9 / 93. RY*( 1) B 11 0.54 1.20 0.023 10. BD ( 1) C 4 - H 9 /111. BD*( 1) C 2 - C 3 4.46 1.07 0.062 10. BD ( 1) C 4 - H 9 /113. BD*( 1) C 3 - C 4 0.51 1.09 0.021 10. BD ( 1) C 4 - H 9 /117. BD*( 1) C 4 - B 11 1.33 1.03 0.033 10. BD ( 1) C 4 - H 9 /119. BD*( 1) C 5 - B 11 0.94 1.03 0.028 11. BD ( 1) C 4 - B 11 / 43. RY*( 1) C 3 1.20 1.74 0.041 11. BD ( 1) C 4 - B 11 / 44. RY*( 2) C 3 1.20 1.25 0.035 11. BD ( 1) C 4 - B 11 / 64. RY*( 2) C 5 0.83 1.39 0.031 11. BD ( 1) C 4 - B 11 / 85. RY*( 1) H 9 0.86 1.15 0.028 11. BD ( 1) C 4 - B 11 /113. BD*( 1) C 3 - C 4 4.66 1.12 0.065 11. BD ( 1) C 4 - B 11 /115. BD*( 1) C 3 - H 8 4.27 0.96 0.057 11. BD ( 1) C 4 - B 11 /116. BD*( 1) C 4 - H 9 1.94 0.98 0.039 11. BD ( 1) C 4 - B 11 /118. BD*( 1) C 5 - H 10 3.11 0.98 0.049 11. BD ( 1) C 4 - B 11 /119. BD*( 1) C 5 - B 11 0.57 1.06 0.022 12. BD ( 1) C 5 - H 10 / 23. RY*( 1) C 1 1.07 1.71 0.038 12. BD ( 1) C 5 - H 10 / 93. RY*( 1) B 11 0.54 1.20 0.023 12. BD ( 1) C 5 - H 10 /107. BD*( 1) C 1 - C 2 4.46 1.07 0.062 12. BD ( 1) C 5 - H 10 /108. BD*( 1) C 1 - C 5 0.51 1.09 0.021 12. BD ( 1) C 5 - H 10 /117. BD*( 1) C 4 - B 11 0.94 1.03 0.028 12. BD ( 1) C 5 - H 10 /119. BD*( 1) C 5 - B 11 1.33 1.03 0.033 13. BD ( 1) C 5 - B 11 / 23. RY*( 1) C 1 1.20 1.74 0.041 13. BD ( 1) C 5 - B 11 / 24. RY*( 2) C 1 1.20 1.25 0.035 13. BD ( 1) C 5 - B 11 / 54. RY*( 2) C 4 0.83 1.39 0.031 13. BD ( 1) C 5 - B 11 / 89. RY*( 1) H 10 0.86 1.15 0.028 13. BD ( 1) C 5 - B 11 /108. BD*( 1) C 1 - C 5 4.66 1.12 0.065 13. BD ( 1) C 5 - B 11 /110. BD*( 1) C 1 - H 6 4.27 0.96 0.057 13. BD ( 1) C 5 - B 11 /116. BD*( 1) C 4 - H 9 3.11 0.98 0.049 13. BD ( 1) C 5 - B 11 /117. BD*( 1) C 4 - B 11 0.57 1.06 0.022 13. BD ( 1) C 5 - B 11 /118. BD*( 1) C 5 - H 10 1.94 0.98 0.039 14. BD ( 1) B 11 - H 12 / 53. RY*( 1) C 4 0.81 1.64 0.033 14. BD ( 1) B 11 - H 12 / 63. RY*( 1) C 5 0.81 1.64 0.033 14. BD ( 1) B 11 - H 12 /108. BD*( 1) C 1 - C 5 2.87 0.97 0.047 14. BD ( 1) B 11 - H 12 /113. BD*( 1) C 3 - C 4 2.87 0.97 0.047 15. CR ( 1) C 1 / 34. RY*( 2) C 2 1.54 10.75 0.115 15. CR ( 1) C 1 / 64. RY*( 2) C 5 2.08 10.91 0.134 15. CR ( 1) C 1 /111. BD*( 1) C 2 - C 3 0.75 10.62 0.080 15. CR ( 1) C 1 /112. BD*( 1) C 2 - H 7 0.75 10.48 0.079 15. CR ( 1) C 1 /118. BD*( 1) C 5 - H 10 0.56 10.49 0.068 15. CR ( 1) C 1 /119. BD*( 1) C 5 - B 11 1.09 10.58 0.096 16. CR ( 1) C 2 / 23. RY*( 1) C 1 0.50 11.25 0.067 16. CR ( 1) C 2 / 24. RY*( 2) C 1 1.38 10.76 0.109 16. CR ( 1) C 2 / 27. RY*( 5) C 1 0.62 11.23 0.074 16. CR ( 1) C 2 / 43. RY*( 1) C 3 0.50 11.25 0.067 16. CR ( 1) C 2 / 44. RY*( 2) C 3 1.38 10.76 0.109 16. CR ( 1) C 2 / 47. RY*( 5) C 3 0.62 11.23 0.074 16. CR ( 1) C 2 /108. BD*( 1) C 1 - C 5 0.84 10.63 0.085 16. CR ( 1) C 2 /110. BD*( 1) C 1 - H 6 0.66 10.47 0.074 16. CR ( 1) C 2 /113. BD*( 1) C 3 - C 4 0.84 10.63 0.085 16. CR ( 1) C 2 /115. BD*( 1) C 3 - H 8 0.66 10.47 0.074 17. CR ( 1) C 3 / 34. RY*( 2) C 2 1.54 10.75 0.115 17. CR ( 1) C 3 / 54. RY*( 2) C 4 2.08 10.91 0.134 17. CR ( 1) C 3 /107. BD*( 1) C 1 - C 2 0.75 10.62 0.080 17. CR ( 1) C 3 /112. BD*( 1) C 2 - H 7 0.75 10.48 0.079 17. CR ( 1) C 3 /116. BD*( 1) C 4 - H 9 0.56 10.49 0.068 17. CR ( 1) C 3 /117. BD*( 1) C 4 - B 11 1.09 10.58 0.096 18. CR ( 1) C 4 / 44. RY*( 2) C 3 2.00 10.72 0.131 18. CR ( 1) C 4 / 93. RY*( 1) B 11 0.50 10.70 0.066 18. CR ( 1) C 4 / 94. RY*( 2) B 11 1.65 10.44 0.117 18. CR ( 1) C 4 /111. BD*( 1) C 2 - C 3 0.90 10.57 0.087 18. CR ( 1) C 4 /115. BD*( 1) C 3 - H 8 0.87 10.43 0.085 18. CR ( 1) C 4 /117. BD*( 1) C 4 - B 11 0.98 10.54 0.091 19. CR ( 1) C 5 / 24. RY*( 2) C 1 2.00 10.72 0.131 19. CR ( 1) C 5 / 93. RY*( 1) B 11 0.50 10.70 0.066 19. CR ( 1) C 5 / 94. RY*( 2) B 11 1.65 10.44 0.117 19. CR ( 1) C 5 /107. BD*( 1) C 1 - C 2 0.90 10.57 0.087 19. CR ( 1) C 5 /110. BD*( 1) C 1 - H 6 0.87 10.43 0.085 19. CR ( 1) C 5 /119. BD*( 1) C 5 - B 11 0.98 10.54 0.091 20. CR ( 1) B 11 / 53. RY*( 1) C 4 0.56 7.84 0.059 20. CR ( 1) B 11 / 63. RY*( 1) C 5 0.56 7.84 0.059 20. CR ( 1) B 11 /108. BD*( 1) C 1 - C 5 0.95 7.17 0.074 20. CR ( 1) B 11 /113. BD*( 1) C 3 - C 4 0.95 7.17 0.074 20. CR ( 1) B 11 /116. BD*( 1) C 4 - H 9 1.27 7.03 0.085 20. CR ( 1) B 11 /118. BD*( 1) C 5 - H 10 1.27 7.03 0.085 21. LP ( 1) C 2 / 25. RY*( 3) C 1 1.02 2.03 0.054 21. LP ( 1) C 2 / 26. RY*( 4) C 1 1.33 0.86 0.040 21. LP ( 1) C 2 / 35. RY*( 3) C 2 2.85 0.78 0.056 21. LP ( 1) C 2 / 45. RY*( 3) C 3 1.02 2.03 0.054 21. LP ( 1) C 2 / 46. RY*( 4) C 3 1.33 0.86 0.040 21. LP ( 1) C 2 /109. BD*( 2) C 1 - C 5 71.56 0.15 0.107 21. LP ( 1) C 2 /114. BD*( 2) C 3 - C 4 71.56 0.15 0.107 22. LP*( 1) B 11 / 57. RY*( 5) C 4 0.76 1.71 0.060 22. LP*( 1) B 11 / 67. RY*( 5) C 5 0.76 1.71 0.060 22. LP*( 1) B 11 / 96. RY*( 4) B 11 3.36 0.60 0.075 22. LP*( 1) B 11 /109. BD*( 2) C 1 - C 5 174.66 0.02 0.086 22. LP*( 1) B 11 /114. BD*( 2) C 3 - C 4 174.66 0.02 0.086 109. BD*( 2) C 1 - C 5 / 26. RY*( 4) C 1 2.42 0.71 0.086 109. BD*( 2) C 1 - C 5 / 65. RY*( 3) C 5 2.01 0.99 0.093 114. BD*( 2) C 3 - C 4 / 46. RY*( 4) C 3 2.42 0.71 0.086 114. BD*( 2) C 3 - C 4 / 55. RY*( 3) C 4 2.01 0.99 0.093 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H6B) 1. BD ( 1) C 1 - C 2 1.97970 -0.46983 108(g),111(g),115(v),118(v) 44(v),63(v),112(g),110(g) 2. BD ( 1) C 1 - C 5 1.98270 -0.46495 119(g),107(g),112(v),110(g) 34(v),120(v),118(g),94(v) 33(v) 3. BD ( 2) C 1 - C 5 1.76864 -0.02909 21(v),22(v),35(v),96(v) 109(g) 4. BD ( 1) C 1 - H 6 1.98569 -0.31410 111(v),119(v),33(v),63(v) 108(g) 5. BD ( 1) C 2 - C 3 1.97970 -0.46983 113(g),107(g),110(v),116(v) 24(v),53(v),112(g),115(g) 6. BD ( 1) C 2 - H 7 1.98505 -0.31743 108(v),113(v),23(v),43(v) 107(g),111(g) 7. BD ( 1) C 3 - C 4 1.98270 -0.46495 117(g),111(g),112(v),115(g) 34(v),120(v),116(g),94(v) 33(v) 8. BD ( 2) C 3 - C 4 1.76864 -0.02909 21(v),22(v),35(v),96(v) 114(g) 9. BD ( 1) C 3 - H 8 1.98569 -0.31410 107(v),117(v),33(v),53(v) 113(g) 10. BD ( 1) C 4 - H 9 1.98421 -0.28869 111(v),117(g),43(v),119(v) 93(v),113(g) 11. BD ( 1) C 4 - B 11 1.96997 -0.31772 113(g),115(v),118(v),116(g) 44(v),43(v),85(v),64(v) 119(g) 12. BD ( 1) C 5 - H 10 1.98421 -0.28869 107(v),119(g),23(v),117(v) 93(v),108(g) 13. BD ( 1) C 5 - B 11 1.96997 -0.31772 108(g),110(v),116(v),118(g) 24(v),23(v),89(v),54(v) 117(g) 14. BD ( 1) B 11 - H 12 1.98606 -0.17221 108(v),113(v),53(v),63(v) 15. CR ( 1) C 1 1.99910 -9.83481 64(v),34(v),119(v),111(v) 112(v),118(v) 16. CR ( 1) C 2 1.99907 -9.82824 24(v),44(v),108(v),113(v) 110(v),115(v),27(v),47(v) 23(v),43(v) 17. CR ( 1) C 3 1.99910 -9.83481 54(v),34(v),117(v),107(v) 112(v),116(v) 18. CR ( 1) C 4 1.99902 -9.79411 44(v),94(v),117(g),111(v) 115(v),93(v) 19. CR ( 1) C 5 1.99902 -9.79411 24(v),94(v),119(g),107(v) 110(v),93(v) 20. CR ( 1) B 11 1.99907 -6.36966 116(v),118(v),108(v),113(v) 53(v),63(v) 21. LP ( 1) C 2 1.14698 0.09689 109(v),114(v),35(g),26(v) 46(v),25(v),45(v) 22. LP*( 1) B 11 0.57256 0.22263 109(v),114(v),96(g),57(v) 67(v) 23. RY*( 1) C 1 0.00520 1.41803 24. RY*( 2) C 1 0.00313 0.93088 25. RY*( 3) C 1 0.00098 2.12651 26. RY*( 4) C 1 0.00045 0.96107 27. RY*( 5) C 1 0.00030 1.40612 28. RY*( 6) C 1 0.00013 2.44350 29. RY*( 7) C 1 0.00005 3.88146 30. RY*( 8) C 1 0.00001 2.73449 31. RY*( 9) C 1 0.00001 2.92224 32. RY*( 10) C 1 0.00000 1.99309 33. RY*( 1) C 2 0.00435 1.45193 34. RY*( 2) C 2 0.00250 0.91424 35. RY*( 3) C 2 0.00126 0.88092 36. RY*( 4) C 2 0.00052 2.15634 37. RY*( 5) C 2 0.00036 1.23249 38. RY*( 6) C 2 0.00012 2.60793 39. RY*( 7) C 2 0.00005 3.75954 40. RY*( 8) C 2 0.00001 3.23444 41. RY*( 9) C 2 0.00000 2.05217 42. RY*( 10) C 2 0.00001 2.59383 43. RY*( 1) C 3 0.00520 1.41803 44. RY*( 2) C 3 0.00313 0.93088 45. RY*( 3) C 3 0.00098 2.12651 46. RY*( 4) C 3 0.00045 0.96107 47. RY*( 5) C 3 0.00030 1.40612 48. RY*( 6) C 3 0.00013 2.44350 49. RY*( 7) C 3 0.00005 3.88146 50. RY*( 8) C 3 0.00001 2.73449 51. RY*( 9) C 3 0.00001 2.92224 52. RY*( 10) C 3 0.00000 1.99309 53. RY*( 1) C 4 0.00345 1.46809 54. RY*( 2) C 4 0.00205 1.07560 55. RY*( 3) C 4 0.00089 1.23459 56. RY*( 4) C 4 0.00017 1.62113 57. RY*( 5) C 4 0.00006 1.93689 58. RY*( 6) C 4 0.00006 2.61670 59. RY*( 7) C 4 0.00001 2.42527 60. RY*( 8) C 4 0.00001 2.53931 61. RY*( 9) C 4 0.00000 1.98552 62. RY*( 10) C 4 0.00001 4.46511 63. RY*( 1) C 5 0.00345 1.46809 64. RY*( 2) C 5 0.00205 1.07560 65. RY*( 3) C 5 0.00089 1.23459 66. RY*( 4) C 5 0.00017 1.62113 67. RY*( 5) C 5 0.00006 1.93689 68. RY*( 6) C 5 0.00006 2.61670 69. RY*( 7) C 5 0.00001 2.42527 70. RY*( 8) C 5 0.00001 2.53931 71. RY*( 9) C 5 0.00000 1.98552 72. RY*( 10) C 5 0.00001 4.46511 73. RY*( 1) H 6 0.00198 0.76292 74. RY*( 2) H 6 0.00017 2.41159 75. RY*( 3) H 6 0.00007 2.71208 76. RY*( 4) H 6 0.00001 3.18109 77. RY*( 1) H 7 0.00131 0.75719 78. RY*( 2) H 7 0.00021 2.41604 79. RY*( 3) H 7 0.00008 2.71359 80. RY*( 4) H 7 0.00001 3.18628 81. RY*( 1) H 8 0.00198 0.76292 82. RY*( 2) H 8 0.00017 2.41159 83. RY*( 3) H 8 0.00007 2.71208 84. RY*( 4) H 8 0.00001 3.18109 85. RY*( 1) H 9 0.00143 0.83114 86. RY*( 2) H 9 0.00019 2.42943 87. RY*( 3) H 9 0.00016 2.65092 88. RY*( 4) H 9 0.00001 3.18064 89. RY*( 1) H 10 0.00143 0.83114 90. RY*( 2) H 10 0.00019 2.42943 91. RY*( 3) H 10 0.00016 2.65092 92. RY*( 4) H 10 0.00001 3.18064 93. RY*( 1) B 11 0.00331 0.90951 94. RY*( 2) B 11 0.00208 0.64595 95. RY*( 3) B 11 0.00025 0.87191 96. RY*( 4) B 11 0.00022 0.81873 97. RY*( 5) B 11 0.00022 1.75823 98. RY*( 6) B 11 0.00013 3.59310 99. RY*( 7) B 11 0.00008 2.22497 100. RY*( 8) B 11 0.00001 2.02971 101. RY*( 9) B 11 0.00001 2.15917 102. RY*( 10) B 11 0.00000 1.59057 103. RY*( 1) H 12 0.00012 0.94517 104. RY*( 2) H 12 0.00004 2.43434 105. RY*( 3) H 12 0.00001 2.60747 106. RY*( 4) H 12 0.00001 3.11537 107. BD*( 1) C 1 - C 2 0.01838 0.78072 108. BD*( 1) C 1 - C 5 0.01822 0.80113 109. BD*( 2) C 1 - C 5 0.36764 0.24755 114(r),22(v),21(v),26(g) 65(g) 110. BD*( 1) C 1 - H 6 0.01842 0.64051 111. BD*( 1) C 2 - C 3 0.01838 0.78072 112. BD*( 1) C 2 - H 7 0.01273 0.64557 113. BD*( 1) C 3 - C 4 0.01822 0.80113 114. BD*( 2) C 3 - C 4 0.36764 0.24755 109(r),22(v),21(v),46(g) 55(g) 115. BD*( 1) C 3 - H 8 0.01842 0.64051 116. BD*( 1) C 4 - H 9 0.01519 0.65963 117. BD*( 1) C 4 - B 11 0.01030 0.74534 118. BD*( 1) C 5 - H 10 0.01519 0.65963 119. BD*( 1) C 5 - B 11 0.01030 0.74534 120. BD*( 1) B 11 - H 12 0.00491 0.69032 ------------------------------- Total Lewis 40.45431 ( 96.3198%) Valence non-Lewis 1.48648 ( 3.5392%) Rydberg non-Lewis 0.05921 ( 0.1410%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 -1.00000 1|1| IMPERIAL COLLEGE-CHWS-267|SP|RB3LYP|6-31G(d,p)|C5H6B1(1-)|AG3611| 13-Oct-2013|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||Bo rataBenzene_NBO||-1,1|C,0,0.,1.21980307,0.67700796|C,0,0.,0.,1.3746433 5|C,0,0.,-1.21980307,0.67700796|C,0,0.,-1.27809361,-0.72069495|C,0,0., 1.27809361,-0.72069495|H,0,0.,2.14155716,1.27143631|H,0,0.,0.,2.466271 23|H,0,0.,-2.14155716,1.27143631|H,0,0.,-2.28301666,-1.16001778|H,0,0. ,2.28301666,-1.16001778|B,0,0.,0.,-1.53218419|H,0,0.,0.,-2.75180353||V ersion=EM64W-G09RevD.01|State=1-A1|HF=-219.0205294|RMSD=7.908e-009|Dip ole=0.,0.,1.1209733|Quadrupole=2.4474717,1.0528105,-3.5002822,0.,0.,0. |PG=C02V [C2(H1B1C1H1),SGV(C4H4)]||@ If your ship doesn't come in, swim out to it! -- Jonathan Winters Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 16:29:56 2013.