Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66676/Gau-22243.inp -scrdir=/home/scan-user-1/run/66676/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 22244. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 22-Nov-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2974747.cx1b/rwf --------------------------------------------------- # 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=1/1,7; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Charge = -1 Multiplicity = 1 Symbolic Z-Matrix: C -1.21944 0.67703 -0.00002 C 0. 1.37521 -0.00001 C 1.21944 0.67703 -0.00002 C 1.27768 -0.72057 -0.00003 C -1.27768 -0.72057 -0.00003 H -2.14197 1.27041 0.00008 H -0.00001 2.46672 0.00011 H 2.14197 1.27042 0.00008 H 2.2826 -1.16007 0.00008 H 0.00001 -2.75137 0.00008 H -2.28259 -1.16008 0.00008 B 0. -1.53296 0.00001 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219441 0.677027 -0.000016 2 6 0 -0.000003 1.375209 -0.000009 3 6 0 1.219437 0.677032 -0.000016 4 6 0 1.277683 -0.720567 -0.000026 5 6 0 -1.277680 -0.720573 -0.000027 6 1 0 -2.141973 1.270407 0.000081 7 1 0 -0.000005 2.466716 0.000107 8 1 0 2.141967 1.270416 0.000081 9 1 0 2.282598 -1.160070 0.000080 10 1 0 0.000006 -2.751374 0.000079 11 1 0 -2.282593 -1.160080 0.000080 12 5 0 0.000003 -1.532956 0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405164 0.000000 3 C 2.438878 1.405164 0.000000 4 C 2.861625 2.454538 1.398812 0.000000 5 C 1.398813 2.454539 2.861624 2.555363 0.000000 6 H 1.096889 2.144532 3.413381 3.957022 2.170485 7 H 2.165643 1.091507 2.165643 3.433840 3.433841 8 H 3.413382 2.144532 1.096889 2.170484 3.957022 9 H 3.954643 3.411438 2.122559 1.096821 3.587302 10 H 3.638816 4.126583 3.638816 2.399299 2.399299 11 H 2.122558 3.411438 3.954642 3.587302 1.096821 12 B 2.524098 2.908165 2.524097 1.514081 1.514081 6 7 8 9 10 6 H 0.000000 7 H 2.453402 0.000000 8 H 4.283940 2.453401 0.000000 9 H 5.048173 4.285307 2.434551 0.000000 10 H 4.556621 5.218090 4.556621 2.782530 0.000000 11 H 2.434552 4.285307 5.048172 4.565191 2.782530 12 B 3.528017 3.999672 3.528017 2.312852 1.218418 11 12 11 H 0.000000 12 B 2.312851 0.000000 Stoichiometry C5H6B(1-) Framework group CS[SG(CH2B),X(C4H4)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000023 0.677029 1.219439 2 6 0 -0.000023 1.375209 0.000000 3 6 0 -0.000023 0.677029 -1.219439 4 6 0 -0.000019 -0.720570 -1.277682 5 6 0 -0.000019 -0.720570 1.277682 6 1 0 0.000068 1.270411 2.141970 7 1 0 0.000082 2.466716 0.000000 8 1 0 0.000068 1.270411 -2.141970 9 1 0 0.000092 -1.160075 -2.282596 10 1 0 0.000106 -2.751374 0.000000 11 1 0 0.000092 -1.160075 2.282596 12 5 0 0.000027 -1.532956 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5096176 5.3412579 2.7120658 Standard basis: 6-31G(d,p) (6D, 7F) There are 70 symmetry adapted basis functions of A' symmetry. There are 50 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3725002247 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 70 50 NBsUse= 120 1.00D-06 NBFU= 70 50 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') 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') The electronic state of the initial guess is 1-A'. 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. Keep R1 ints in memory in canonical form, NReq=27462931. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.020530557 A.U. after 13 cycles Convg = 0.8036D-08 -V/T = 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -9.98369 -9.98368 -9.97444 -9.94511 -9.94510 Alpha occ. eigenvalues -- -6.47351 -0.60437 -0.51955 -0.46083 -0.36648 Alpha occ. eigenvalues -- -0.32170 -0.28948 -0.20937 -0.20372 -0.18995 Alpha occ. eigenvalues -- -0.16884 -0.13210 -0.09170 -0.08375 -0.03492 Alpha occ. eigenvalues -- 0.01095 Alpha virt. eigenvalues -- 0.21473 0.23248 0.26834 0.31518 0.33509 Alpha virt. eigenvalues -- 0.35289 0.35785 0.37025 0.41018 0.45220 Alpha virt. eigenvalues -- 0.48961 0.50923 0.51674 0.61209 0.61783 Alpha virt. eigenvalues -- 0.67921 0.69083 0.73808 0.76095 0.78831 Alpha virt. eigenvalues -- 0.80229 0.80420 0.81754 0.82591 0.83738 Alpha virt. eigenvalues -- 0.85613 0.86863 0.93700 0.98930 1.00625 Alpha virt. eigenvalues -- 1.01164 1.03236 1.03481 1.05600 1.11352 Alpha virt. eigenvalues -- 1.13413 1.16334 1.18822 1.26626 1.28280 Alpha virt. eigenvalues -- 1.30649 1.39443 1.39747 1.40913 1.48824 Alpha virt. eigenvalues -- 1.55973 1.58321 1.61784 1.62227 1.63728 Alpha virt. eigenvalues -- 1.75574 1.84653 1.86831 2.00413 2.06990 Alpha virt. eigenvalues -- 2.07254 2.08976 2.11661 2.11758 2.15269 Alpha virt. eigenvalues -- 2.18609 2.20394 2.28190 2.36343 2.45629 Alpha virt. eigenvalues -- 2.48179 2.50356 2.52048 2.53014 2.53653 Alpha virt. eigenvalues -- 2.58797 2.59189 2.60334 2.66648 2.66850 Alpha virt. eigenvalues -- 2.67680 2.73907 2.74839 2.77917 2.81020 Alpha virt. eigenvalues -- 2.88086 2.91980 2.93106 3.13328 3.19471 Alpha virt. eigenvalues -- 3.24204 3.31692 3.41498 3.42256 3.50886 Alpha virt. eigenvalues -- 3.62024 3.66281 3.86816 4.07556 4.38385 Alpha virt. eigenvalues -- 4.41709 4.61103 4.68164 4.95135 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -9.98369 -9.98368 -9.97444 -9.94511 -9.94510 1 1 C 1S 0.70148 0.70202 -0.02760 -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 0.00010 0.00016 -0.00014 0.00025 -0.00030 5 2PZ 0.00011 0.00002 0.00027 -0.00001 0.00005 6 3S -0.01134 -0.01065 0.00831 0.00896 -0.00246 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00089 0.00101 -0.00067 -0.00360 0.00082 9 3PZ 0.00158 0.00123 -0.00370 -0.00252 0.00016 10 4XX -0.00671 -0.00668 0.00008 -0.00012 0.00000 11 4YY -0.00633 -0.00641 -0.00007 -0.00030 0.00040 12 4ZZ -0.00630 -0.00642 -0.00012 -0.00007 0.00011 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 0.03845 0.00000 0.99209 0.00012 0.00000 17 2S 0.00133 0.00000 0.04954 0.00022 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00027 0.00000 0.00009 0.00000 0.00000 20 2PZ 0.00000 -0.00038 0.00000 0.00000 -0.00002 21 3S 0.00698 0.00000 -0.01834 -0.00514 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.00279 0.00000 0.00444 0.00355 0.00000 24 3PZ 0.00000 0.00190 0.00000 0.00000 0.00015 25 4XX -0.00059 0.00000 -0.00944 0.00007 0.00000 26 4YY -0.00077 0.00000 -0.00898 0.00011 0.00000 27 4ZZ -0.00103 0.00000 -0.00906 0.00014 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 -0.02760 -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 0.00010 -0.00016 -0.00014 0.00025 0.00030 35 2PZ -0.00011 0.00002 -0.00027 0.00001 0.00005 36 3S -0.01134 0.01065 0.00831 0.00896 0.00246 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00089 -0.00101 -0.00067 -0.00360 -0.00082 39 3PZ -0.00158 0.00123 0.00370 0.00252 0.00016 40 4XX -0.00671 0.00668 0.00008 -0.00012 0.00000 41 4YY -0.00633 0.00641 -0.00007 -0.00030 -0.00040 42 4ZZ -0.00630 0.00642 -0.00012 -0.00007 -0.00011 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 -0.00017 0.00024 -0.00003 0.00034 0.00018 50 2PZ 0.00000 -0.00001 0.00003 -0.00029 -0.00036 51 3S 0.00255 -0.00308 -0.00395 -0.01900 -0.01010 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00137 -0.00196 -0.00113 -0.00334 0.00021 54 3PZ -0.00008 -0.00042 -0.00167 -0.00463 -0.00073 55 4XX -0.00010 0.00011 0.00007 -0.00643 -0.00666 56 4YY -0.00031 0.00030 0.00013 -0.00619 -0.00628 57 4ZZ -0.00022 0.00021 0.00009 -0.00609 -0.00635 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 -0.00017 -0.00024 -0.00003 0.00034 -0.00018 65 2PZ 0.00000 -0.00001 -0.00003 0.00029 -0.00036 66 3S 0.00255 0.00308 -0.00395 -0.01900 0.01010 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00137 0.00196 -0.00113 -0.00334 -0.00021 69 3PZ 0.00008 -0.00042 0.00167 0.00463 -0.00073 70 4XX -0.00010 -0.00011 0.00007 -0.00643 0.00666 71 4YY -0.00031 -0.00030 0.00013 -0.00619 0.00628 72 4ZZ -0.00022 -0.00021 0.00009 -0.00609 0.00635 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 0.00014 0.00011 -0.00004 0.00001 0.00004 80 3PZ 0.00019 0.00022 -0.00007 -0.00004 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 -0.00010 0.00000 0.00033 -0.00001 0.00000 85 3PZ 0.00000 -0.00001 0.00000 0.00000 -0.00002 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 0.00014 -0.00011 -0.00004 0.00001 -0.00004 90 3PZ -0.00019 0.00022 0.00007 0.00004 0.00004 91 9 H 1S -0.00004 -0.00002 -0.00005 -0.00056 -0.00032 92 2S -0.00002 -0.00018 -0.00026 0.00031 0.00115 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00001 0.00000 0.00004 -0.00010 -0.00014 95 3PZ 0.00005 -0.00006 -0.00001 -0.00030 -0.00026 96 10 H 1S -0.00007 0.00000 -0.00004 -0.00020 0.00000 97 2S 0.00093 0.00000 0.00102 0.00306 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00001 0.00000 -0.00001 -0.00002 0.00000 100 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00014 101 11 H 1S -0.00004 0.00002 -0.00005 -0.00056 0.00032 102 2S -0.00002 0.00018 -0.00026 0.00031 -0.00115 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00001 0.00000 0.00004 -0.00010 0.00014 105 3PZ -0.00005 -0.00006 0.00001 0.00030 -0.00026 106 12 B 1S -0.00007 0.00000 0.00002 0.00000 0.00000 107 2S -0.00057 0.00000 0.00005 -0.00039 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4XZ 0.00320 15 4YZ 0.01552 16 2 C 1S 1.99185 17 2S 0.69915 18 2PX 0.62504 19 2PY 0.70403 20 2PZ 0.74890 21 3S 0.49662 22 3PX 0.51421 23 3PY 0.16399 24 3PZ 0.17481 25 4XX -0.02441 26 4YY 0.00005 27 4ZZ 0.00054 28 4XY 0.00153 29 4XZ 0.00644 30 4YZ 0.01004 31 3 C 1S 1.99189 32 2S 0.71146 33 2PX 0.57134 34 2PY 0.75677 35 2PZ 0.71734 36 3S 0.49825 37 3PX 0.47024 38 3PY 0.18562 39 3PZ 0.20948 40 4XX -0.02462 41 4YY -0.00175 42 4ZZ -0.00306 43 4XY 0.00662 44 4XZ 0.00320 45 4YZ 0.01552 46 4 C 1S 1.99220 47 2S 0.70194 48 2PX 0.56414 49 2PY 0.73791 50 2PZ 0.73913 51 3S 0.57522 52 3PX 0.49083 53 3PY 0.16566 54 3PZ 0.15443 55 4XX -0.02167 56 4YY -0.00162 57 4ZZ -0.00259 58 4XY 0.00414 59 4XZ 0.00065 60 4YZ 0.00739 61 5 C 1S 1.99220 62 2S 0.70194 63 2PX 0.56414 64 2PY 0.73791 65 2PZ 0.73913 66 3S 0.57522 67 3PX 0.49083 68 3PY 0.16566 69 3PZ 0.15443 70 4XX -0.02167 71 4YY -0.00162 72 4ZZ -0.00259 73 4XY 0.00414 74 4XZ 0.00065 75 4YZ 0.00739 76 6 H 1S 0.54553 77 2S 0.46802 78 3PX 0.00301 79 3PY 0.00357 80 3PZ 0.00596 81 7 H 1S 0.54449 82 2S 0.46889 83 3PX 0.00364 84 3PY 0.00744 85 3PZ 0.00203 86 8 H 1S 0.54553 87 2S 0.46802 88 3PX 0.00301 89 3PY 0.00357 90 3PZ 0.00596 91 9 H 1S 0.54364 92 2S 0.48379 93 3PX 0.00327 94 3PY 0.00365 95 3PZ 0.00668 96 10 H 1S 0.52187 97 2S 0.69696 98 3PX 0.00090 99 3PY 0.00415 100 3PZ 0.00075 101 11 H 1S 0.54364 102 2S 0.48379 103 3PX 0.00327 104 3PY 0.00365 105 3PZ 0.00668 106 12 B 1S 1.99142 107 2S 0.52327 108 2PX 0.30110 109 2PY 0.59864 110 2PZ 0.63102 111 3S 0.36545 112 3PX 0.30469 113 3PY 0.13836 114 3PZ 0.17357 115 4XX -0.01500 116 4YY 0.01807 117 4ZZ 0.01522 118 4XY 0.00301 119 4XZ 0.00454 120 4YZ 0.01641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.860462 0.528423 -0.039742 -0.031105 0.574376 0.322489 2 C 0.528423 4.990253 0.528423 -0.037432 -0.037432 -0.070276 3 C -0.039742 0.528423 4.860462 0.574376 -0.031105 0.007306 4 C -0.031105 -0.037432 0.574376 4.812642 -0.011745 0.000213 5 C 0.574376 -0.037432 -0.031105 -0.011745 4.812642 -0.052676 6 H 0.322489 -0.070276 0.007306 0.000213 -0.052676 0.836429 7 H -0.054935 0.340023 -0.054935 0.006203 0.006203 -0.009965 8 H 0.007306 -0.070276 0.322489 -0.052676 0.000213 -0.000270 9 H 0.000828 0.008780 -0.043543 0.310664 0.003114 0.000018 10 H 0.001129 0.001589 0.001129 -0.026253 -0.026253 -0.000189 11 H -0.043543 0.008780 0.000828 0.003114 0.310664 -0.016109 12 B -0.017400 -0.078084 -0.017400 0.559759 0.559759 0.009122 7 8 9 10 11 12 1 C -0.054935 0.007306 0.000828 0.001129 -0.043543 -0.017400 2 C 0.340023 -0.070276 0.008780 0.001589 0.008780 -0.078084 3 C -0.054935 0.322489 -0.043543 0.001129 0.000828 -0.017400 4 C 0.006203 -0.052676 0.310664 -0.026253 0.003114 0.559759 5 C 0.006203 0.000213 0.003114 -0.026253 0.310664 0.559759 6 H -0.009965 -0.000270 0.000018 -0.000189 -0.016109 0.009122 7 H 0.803742 -0.009965 -0.000283 0.000012 -0.000283 0.000674 8 H -0.009965 0.836429 -0.016109 -0.000189 0.000018 0.009122 9 H -0.000283 -0.016109 0.840724 -0.002388 -0.000154 -0.060617 10 H 0.000012 -0.000189 -0.002388 0.957574 -0.002388 0.320852 11 H -0.000283 0.000018 -0.000154 -0.002388 0.840724 -0.060617 12 B 0.000674 0.009122 -0.060617 0.320852 -0.060617 3.844595 Mulliken atomic charges: 1 1 C -0.108289 2 C -0.112769 3 C -0.108289 4 C -0.107760 5 C -0.107760 6 H -0.026092 7 H -0.026491 8 H -0.026092 9 H -0.041034 10 H -0.224625 11 H -0.041034 12 B -0.069764 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.134382 2 C -0.139260 3 C -0.134382 4 C -0.148794 5 C -0.148794 12 B -0.294389 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 498.8880 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 2.8452 Z= 0.0000 Tot= 2.8452 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9731 YY= -49.9592 ZZ= -43.8545 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2892 YY= -4.6970 ZZ= 1.4078 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= 28.3819 ZZZ= 0.0000 XYY= 0.0000 XXY= 2.6203 XXZ= 0.0000 XZZ= 0.0008 YZZ= 4.6396 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.1657 YYYY= -431.1170 ZZZZ= -364.7234 XXXY= 0.0020 XXXZ= 0.0000 YYYX= 0.0047 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.2487 XXZZ= -70.9367 YYZZ= -124.8740 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0005 N-N= 1.883725002247D+02 E-N=-8.921768399419D+02 KE= 2.169337124511D+02 Symmetry A' KE= 1.377309342151D+02 Symmetry A" KE= 7.920277823604D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -9.983689 15.881609 2 O -9.983676 15.881908 3 O -9.974441 15.881890 4 O -9.945109 15.885276 5 O -9.945097 15.882189 6 O -6.473508 10.794164 7 O -0.604367 1.482782 8 O -0.519546 1.545501 9 O -0.460826 1.456068 10 O -0.366482 1.372260 11 O -0.321699 1.195501 12 O -0.289478 1.007690 13 O -0.209366 1.125891 14 O -0.203723 1.191609 15 O -0.189947 1.356836 16 O -0.168845 1.194368 17 O -0.132095 0.906029 18 O -0.091703 1.084310 19 O -0.083748 1.295850 20 O -0.034924 1.075235 21 O 0.010949 0.969890 22 V 0.214725 1.289217 23 V 0.232481 1.099593 24 V 0.268336 0.888366 25 V 0.315178 0.947915 26 V 0.335093 0.981604 27 V 0.352888 1.100892 28 V 0.357849 1.100416 29 V 0.370251 1.382078 30 V 0.410182 1.125463 31 V 0.452196 0.955146 32 V 0.489614 1.085439 33 V 0.509228 1.511975 34 V 0.516738 1.425020 35 V 0.612086 1.545022 36 V 0.617831 1.446963 37 V 0.679210 1.651920 38 V 0.690829 1.428429 39 V 0.738084 1.921251 40 V 0.760946 1.994161 41 V 0.788313 1.970158 42 V 0.802285 2.084113 43 V 0.804196 2.149475 44 V 0.817544 2.119879 45 V 0.825913 2.289899 46 V 0.837383 2.667449 47 V 0.856133 2.206461 48 V 0.868631 2.260727 49 V 0.936996 2.300779 50 V 0.989301 2.231533 51 V 1.006247 2.606008 52 V 1.011643 2.496800 53 V 1.032359 2.519716 54 V 1.034808 2.496536 55 V 1.056000 2.570161 56 V 1.113521 2.435523 57 V 1.134127 2.828390 58 V 1.163335 2.259088 59 V 1.188217 2.367789 60 V 1.266264 2.038041 61 V 1.282796 2.041647 62 V 1.306488 2.270062 63 V 1.394429 2.305671 64 V 1.397470 2.146158 65 V 1.409134 2.067972 66 V 1.488244 2.376473 67 V 1.559730 2.400136 68 V 1.583214 2.453179 69 V 1.617842 2.466800 70 V 1.622271 2.488404 71 V 1.637279 2.536539 72 V 1.755744 2.534576 73 V 1.846527 2.881380 74 V 1.868308 2.740639 75 V 2.004126 3.012175 76 V 2.069899 3.104560 77 V 2.072540 3.203668 78 V 2.089764 2.872185 79 V 2.116612 3.219992 80 V 2.117581 2.876582 81 V 2.152691 3.228558 82 V 2.186090 3.296751 83 V 2.203943 2.970407 84 V 2.281903 3.355329 85 V 2.363433 3.298119 86 V 2.456290 3.442425 87 V 2.481786 3.438550 88 V 2.503559 3.432225 89 V 2.520479 3.565017 90 V 2.530138 3.130176 91 V 2.536526 3.482564 92 V 2.587968 3.342089 93 V 2.591888 3.315402 94 V 2.603344 3.310579 95 V 2.666481 3.945683 96 V 2.668497 3.774717 97 V 2.676804 3.775427 98 V 2.739074 3.473955 99 V 2.748387 3.775560 100 V 2.779174 3.589736 101 V 2.810199 3.812687 102 V 2.880858 3.957068 103 V 2.919802 3.747142 104 V 2.931061 4.242890 105 V 3.133280 4.236112 106 V 3.194711 4.507709 107 V 3.242040 4.699088 108 V 3.316916 4.544168 109 V 3.414977 4.723871 110 V 3.422559 4.843704 111 V 3.508855 4.934488 112 V 3.620242 5.378409 113 V 3.662806 5.261549 114 V 3.868156 7.271206 115 V 4.075558 6.016531 116 V 4.383851 10.062347 117 V 4.417090 10.158636 118 V 4.611027 10.126498 119 V 4.681637 9.930507 120 V 4.951355 10.037973 Total kinetic energy from orbitals= 2.169337124511D+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: Title Card Required Storage needed: 43764 in NPA, 58119 in NBO ( 917503184 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99910 -9.83433 2 C 1 S Val( 2S) 0.94977 0.04282 3 C 1 S Ryd( 3S) 0.00058 1.38070 4 C 1 S Ryd( 4S) 0.00004 4.23448 5 C 1 px Val( 2p) 1.04145 0.10337 6 C 1 px Ryd( 3p) 0.00090 0.81632 7 C 1 py Val( 2p) 1.11630 0.16485 8 C 1 py Ryd( 3p) 0.00454 1.01546 9 C 1 pz Val( 2p) 1.12958 0.16054 10 C 1 pz Ryd( 3p) 0.00524 1.14854 11 C 1 dxy Ryd( 3d) 0.00065 2.14751 12 C 1 dxz Ryd( 3d) 0.00029 2.11518 13 C 1 dyz Ryd( 3d) 0.00097 2.76985 14 C 1 dx2y2 Ryd( 3d) 0.00037 2.58494 15 C 1 dz2 Ryd( 3d) 0.00053 2.62226 16 C 2 S Cor( 1S) 1.99907 -9.82777 17 C 2 S Val( 2S) 0.94719 0.04235 18 C 2 S Ryd( 3S) 0.00059 1.30890 19 C 2 S Ryd( 4S) 0.00004 4.34109 20 C 2 px Val( 2p) 1.14603 0.09998 21 C 2 px Ryd( 3p) 0.00209 0.81844 22 C 2 py Val( 2p) 1.16271 0.15613 23 C 2 py Ryd( 3p) 0.00431 1.31021 24 C 2 pz Val( 2p) 1.07118 0.16908 25 C 2 pz Ryd( 3p) 0.00441 0.88739 26 C 2 dxy Ryd( 3d) 0.00016 2.11172 27 C 2 dxz Ryd( 3d) 0.00052 2.15626 28 C 2 dyz Ryd( 3d) 0.00057 2.64930 29 C 2 dx2y2 Ryd( 3d) 0.00055 2.59605 30 C 2 dz2 Ryd( 3d) 0.00059 2.72177 31 C 3 S Cor( 1S) 1.99910 -9.83433 32 C 3 S Val( 2S) 0.94977 0.04282 33 C 3 S Ryd( 3S) 0.00058 1.38070 34 C 3 S Ryd( 4S) 0.00004 4.23448 35 C 3 px Val( 2p) 1.04145 0.10337 36 C 3 px Ryd( 3p) 0.00090 0.81632 37 C 3 py Val( 2p) 1.11630 0.16485 38 C 3 py Ryd( 3p) 0.00454 1.01546 39 C 3 pz Val( 2p) 1.12958 0.16054 40 C 3 pz Ryd( 3p) 0.00524 1.14854 41 C 3 dxy Ryd( 3d) 0.00065 2.14751 42 C 3 dxz Ryd( 3d) 0.00029 2.11518 43 C 3 dyz Ryd( 3d) 0.00097 2.76985 44 C 3 dx2y2 Ryd( 3d) 0.00037 2.58494 45 C 3 dz2 Ryd( 3d) 0.00053 2.62226 46 C 4 S Cor( 1S) 1.99901 -9.79381 47 C 4 S Val( 2S) 1.04968 0.00472 48 C 4 S Ryd( 3S) 0.00099 1.34715 49 C 4 S Ryd( 4S) 0.00002 4.55835 50 C 4 px Val( 2p) 1.09416 0.11695 51 C 4 px Ryd( 3p) 0.00078 0.85681 52 C 4 py Val( 2p) 1.14512 0.16502 53 C 4 py Ryd( 3p) 0.00335 1.00761 54 C 4 pz Val( 2p) 1.28827 0.13841 55 C 4 pz Ryd( 3p) 0.00476 1.33841 56 C 4 dxy Ryd( 3d) 0.00039 2.16641 57 C 4 dxz Ryd( 3d) 0.00006 2.13385 58 C 4 dyz Ryd( 3d) 0.00038 2.68995 59 C 4 dx2y2 Ryd( 3d) 0.00042 2.58200 60 C 4 dz2 Ryd( 3d) 0.00064 2.70022 61 C 5 S Cor( 1S) 1.99901 -9.79381 62 C 5 S Val( 2S) 1.04968 0.00472 63 C 5 S Ryd( 3S) 0.00099 1.34715 64 C 5 S Ryd( 4S) 0.00002 4.55835 65 C 5 px Val( 2p) 1.09416 0.11695 66 C 5 px Ryd( 3p) 0.00078 0.85681 67 C 5 py Val( 2p) 1.14512 0.16502 68 C 5 py Ryd( 3p) 0.00335 1.00761 69 C 5 pz Val( 2p) 1.28827 0.13841 70 C 5 pz Ryd( 3p) 0.00476 1.33841 71 C 5 dxy Ryd( 3d) 0.00039 2.16641 72 C 5 dxz Ryd( 3d) 0.00006 2.13385 73 C 5 dyz Ryd( 3d) 0.00038 2.68995 74 C 5 dx2y2 Ryd( 3d) 0.00042 2.58200 75 C 5 dz2 Ryd( 3d) 0.00064 2.70022 76 H 6 S Val( 1S) 0.81838 0.24458 77 H 6 S Ryd( 2S) 0.00197 0.76094 78 H 6 px Ryd( 2p) 0.00017 2.41160 79 H 6 py Ryd( 2p) 0.00017 2.85328 80 H 6 pz Ryd( 2p) 0.00033 3.04816 81 H 7 S Val( 1S) 0.81227 0.24700 82 H 7 S Ryd( 2S) 0.00130 0.75045 83 H 7 px Ryd( 2p) 0.00021 2.41610 84 H 7 py Ryd( 2p) 0.00040 3.19848 85 H 7 pz Ryd( 2p) 0.00008 2.71355 86 H 8 S Val( 1S) 0.81838 0.24458 87 H 8 S Ryd( 2S) 0.00197 0.76094 88 H 8 px Ryd( 2p) 0.00017 2.41160 89 H 8 py Ryd( 2p) 0.00017 2.85328 90 H 8 pz Ryd( 2p) 0.00033 3.04816 91 H 9 S Val( 1S) 0.81397 0.26585 92 H 9 S Ryd( 2S) 0.00143 0.79840 93 H 9 px Ryd( 2p) 0.00019 2.42944 94 H 9 py Ryd( 2p) 0.00020 2.75417 95 H 9 pz Ryd( 2p) 0.00037 3.11526 96 H 10 S Val( 1S) 1.09594 0.20761 97 H 10 S Ryd( 2S) 0.00012 0.93800 98 H 10 px Ryd( 2p) 0.00004 2.43481 99 H 10 py Ryd( 2p) 0.00037 3.12615 100 H 10 pz Ryd( 2p) 0.00001 2.60789 101 H 11 S Val( 1S) 0.81397 0.26585 102 H 11 S Ryd( 2S) 0.00143 0.79840 103 H 11 px Ryd( 2p) 0.00019 2.42944 104 H 11 py Ryd( 2p) 0.00020 2.75417 105 H 11 pz Ryd( 2p) 0.00037 3.11526 106 B 12 S Cor( 1S) 1.99906 -6.36926 107 B 12 S Val( 2S) 0.67848 0.28700 108 B 12 S Ryd( 3S) 0.00039 1.20902 109 B 12 S Ryd( 4S) 0.00020 3.14369 110 B 12 px Val( 2p) 0.57056 0.23025 111 B 12 px Ryd( 3p) 0.00183 0.68196 112 B 12 py Val( 2p) 0.83944 0.39680 113 B 12 py Ryd( 3p) 0.00308 0.81567 114 B 12 pz Val( 2p) 0.69905 0.36600 115 B 12 pz Ryd( 3p) 0.00376 0.66672 116 B 12 dxy Ryd( 3d) 0.00026 1.72019 117 B 12 dxz Ryd( 3d) 0.00022 1.75806 118 B 12 dyz Ryd( 3d) 0.00082 2.22915 119 B 12 dx2y2 Ryd( 3d) 0.00049 2.19359 120 B 12 dz2 Ryd( 3d) 0.00054 2.20885 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.25033 1.99910 4.23710 0.01413 6.25033 C 2 -0.34001 1.99907 4.32710 0.01384 6.34001 C 3 -0.25033 1.99910 4.23710 0.01413 6.25033 C 4 -0.58803 1.99901 4.57723 0.01178 6.58803 C 5 -0.58803 1.99901 4.57723 0.01178 6.58803 H 6 0.17899 0.00000 0.81838 0.00263 0.82101 H 7 0.18574 0.00000 0.81227 0.00199 0.81426 H 8 0.17899 0.00000 0.81838 0.00263 0.82101 H 9 0.18384 0.00000 0.81397 0.00218 0.81616 H 10 -0.09648 0.00000 1.09594 0.00054 1.09648 H 11 0.18384 0.00000 0.81397 0.00218 0.81616 B 12 0.20181 1.99906 2.78753 0.01160 4.79819 ======================================================================= * Total * -1.00000 11.99436 29.91623 0.08941 42.00000 Natural Population -------------------------------------------------------- Core 11.99436 ( 99.9530% of 12) Valence 29.91623 ( 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( 1.10) H 11 1S( 0.81) B 12 [core]2S( 0.68)2p( 2.11)3p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 39.10623 2.89377 6 12 0 3 3 3 0.49 2(2) 1.90 39.10623 2.89377 6 12 0 3 3 3 0.49 3(1) 1.80 39.10623 2.89377 6 12 0 3 3 3 0.49 4(2) 1.80 39.10623 2.89377 6 12 0 3 3 3 0.49 5(1) 1.70 40.45457 1.54543 6 14 0 1 1 3 0.40 6(2) 1.70 40.37207 1.62793 6 14 0 1 1 3 0.49 7(3) 1.70 40.37207 1.62793 6 14 0 1 1 3 0.49 8(4) 1.70 40.45457 1.54543 6 14 0 1 1 3 0.40 9(1) 1.60 40.45457 1.54543 6 14 0 1 1 3 0.40 10(2) 1.60 40.37207 1.62793 6 14 0 1 1 3 0.49 11(3) 1.60 40.37207 1.62793 6 14 0 1 1 3 0.49 12(4) 1.60 40.45457 1.54543 6 14 0 1 1 3 0.40 13(1) 1.50 40.45457 1.54543 6 14 0 1 1 3 0.40 14(2) 1.50 40.37207 1.62793 6 14 0 1 1 3 0.49 15(3) 1.50 40.37207 1.62793 6 14 0 1 1 3 0.49 16(4) 1.50 40.45457 1.54543 6 14 0 1 1 3 0.40 17(1) 1.70 40.45457 1.54543 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 28.46019 ( 94.867% of 30) ================== ============================ Total Lewis 40.45457 ( 96.320% of 42) ----------------------------------------------------- Valence non-Lewis 1.48621 ( 3.539% of 42) Rydberg non-Lewis 0.05922 ( 0.141% of 42) ================== ============================ Total non-Lewis 1.54543 ( 3.680% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97969) BD ( 1) C 1 - C 2 ( 49.96%) 0.7068* C 1 s( 35.53%)p 1.81( 64.44%)d 0.00( 0.04%) -0.0001 0.5960 -0.0075 0.0006 0.0000 0.0000 0.4135 0.0325 -0.6872 -0.0034 0.0000 0.0000 -0.0146 -0.0053 0.0123 ( 50.04%) 0.7074* C 2 s( 35.87%)p 1.79( 64.10%)d 0.00( 0.04%) -0.0001 0.5989 -0.0072 0.0010 0.0000 0.0000 -0.3754 0.0141 0.7062 0.0327 0.0000 0.0000 -0.0137 -0.0054 0.0121 2. (1.98271) 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 0.6131 -0.0079 0.0007 0.0000 0.0000 -0.7869 -0.0165 0.0575 0.0311 0.0000 0.0000 -0.0020 -0.0160 -0.0081 ( 49.23%) 0.7017* C 5 s( 32.51%)p 2.07( 67.45%)d 0.00( 0.05%) 0.0000 0.5698 -0.0200 0.0010 0.0000 0.0000 0.8201 0.0353 -0.0028 0.0270 0.0000 0.0000 0.0006 -0.0193 -0.0088 3. (1.76874) 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 -0.0001 0.0000 -0.0171 -0.0031 0.0000 0.0000 0.0000 ( 51.88%) 0.7202* 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 -0.0001 0.0000 0.0185 -0.0016 0.0000 0.0000 0.0000 4. (1.98568) BD ( 1) C 1 - H 6 ( 59.32%) 0.7702* C 1 s( 26.85%)p 2.72( 73.10%)d 0.00( 0.05%) -0.0003 0.5180 0.0134 -0.0012 0.0001 0.0000 0.4561 -0.0100 0.7230 -0.0089 0.0000 0.0000 0.0177 -0.0062 0.0116 ( 40.68%) 0.6378* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0026 0.0000 -0.0116 -0.0187 5. (1.97969) BD ( 1) C 2 - C 3 ( 50.04%) 0.7074* C 2 s( 35.87%)p 1.79( 64.10%)d 0.00( 0.04%) -0.0001 0.5989 -0.0072 0.0010 0.0000 0.0000 -0.3754 0.0141 -0.7062 -0.0327 0.0000 0.0000 0.0137 -0.0054 0.0121 ( 49.96%) 0.7068* C 3 s( 35.53%)p 1.81( 64.44%)d 0.00( 0.04%) -0.0001 0.5960 -0.0075 0.0006 0.0000 0.0000 0.4135 0.0325 0.6872 0.0034 0.0000 0.0000 0.0146 -0.0053 0.0123 6. (1.98506) BD ( 1) C 2 - H 7 ( 59.44%) 0.7710* C 2 s( 28.24%)p 2.54( 71.72%)d 0.00( 0.04%) -0.0004 0.5312 0.0116 -0.0020 0.0001 0.0000 0.8468 -0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0185 -0.0099 ( 40.56%) 0.6369* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0011 0.0000 -0.0217 0.0000 7. (1.98271) 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 0.6131 -0.0079 0.0007 0.0000 0.0000 -0.7869 -0.0165 -0.0575 -0.0311 0.0000 0.0000 0.0020 -0.0160 -0.0081 ( 49.23%) 0.7017* C 4 s( 32.51%)p 2.07( 67.45%)d 0.00( 0.05%) 0.0000 0.5698 -0.0200 0.0010 0.0000 0.0000 0.8201 0.0353 0.0028 -0.0270 0.0000 0.0000 -0.0006 -0.0193 -0.0088 8. (1.76874) 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 0.0001 0.0000 -0.0171 0.0031 0.0000 0.0000 0.0000 ( 51.88%) 0.7202* 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 0.0001 0.0000 0.0185 0.0016 0.0000 0.0000 0.0000 9. (1.98568) BD ( 1) C 3 - H 8 ( 59.32%) 0.7702* C 3 s( 26.85%)p 2.72( 73.10%)d 0.00( 0.05%) 0.0003 -0.5180 -0.0134 0.0012 -0.0001 0.0000 -0.4561 0.0100 0.7230 -0.0089 0.0000 0.0000 0.0177 0.0062 -0.0116 ( 40.68%) 0.6378* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0026 0.0000 0.0116 -0.0187 10. (1.98421) BD ( 1) C 4 - H 9 ( 59.41%) 0.7708* C 4 s( 25.40%)p 2.93( 74.55%)d 0.00( 0.05%) 0.0003 -0.5040 0.0051 0.0025 -0.0001 0.0000 0.3470 0.0088 0.7906 -0.0002 0.0000 0.0000 -0.0111 0.0029 -0.0189 ( 40.59%) 0.6371* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0005 0.0000 -0.0100 -0.0191 11. (1.96998) BD ( 1) C 4 - B 12 ( 66.70%) 0.8167* C 4 s( 42.00%)p 1.38( 57.99%)d 0.00( 0.01%) 0.0000 0.6479 0.0159 0.0012 0.0000 0.0000 -0.4525 -0.0090 0.6117 -0.0293 0.0000 0.0000 -0.0059 -0.0029 0.0064 ( 33.30%) 0.5771* B 12 s( 33.40%)p 1.99( 66.53%)d 0.00( 0.08%) 0.0000 0.5778 -0.0059 0.0048 0.0000 0.0000 0.4071 -0.0096 -0.7056 -0.0393 0.0000 0.0000 -0.0230 -0.0074 0.0137 12. (1.98421) BD ( 1) C 5 - H 11 ( 59.41%) 0.7708* C 5 s( 25.40%)p 2.93( 74.55%)d 0.00( 0.05%) 0.0003 -0.5040 0.0051 0.0025 -0.0001 0.0000 0.3470 0.0088 -0.7906 0.0002 0.0000 0.0000 0.0111 0.0029 -0.0189 ( 40.59%) 0.6371* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0005 0.0000 -0.0100 0.0191 13. (1.96998) BD ( 1) C 5 - B 12 ( 66.70%) 0.8167* C 5 s( 42.00%)p 1.38( 57.99%)d 0.00( 0.01%) 0.0000 -0.6479 -0.0159 -0.0012 0.0000 0.0000 0.4525 0.0090 0.6117 -0.0293 0.0000 0.0000 -0.0059 0.0029 -0.0064 ( 33.30%) 0.5771* B 12 s( 33.40%)p 1.99( 66.53%)d 0.00( 0.08%) 0.0000 -0.5778 0.0059 -0.0048 0.0000 0.0000 -0.4071 0.0096 -0.7056 -0.0393 0.0000 0.0000 -0.0230 0.0074 -0.0137 14. (1.98608) BD ( 1) H 10 - B 12 ( 55.09%) 0.7422* H 10 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0001 0.0000 0.0180 0.0000 ( 44.91%) 0.6702* B 12 s( 33.17%)p 2.01( 66.77%)d 0.00( 0.06%) -0.0005 0.5759 0.0069 -0.0060 0.0001 0.0000 -0.8172 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0197 -0.0132 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 0.0001 0.0000 0.0002 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 0.0002 0.0000 0.0000 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 0.0001 0.0000 -0.0002 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 -0.0003 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 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99907) CR ( 1) B 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.14703) 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 -0.0001 0.0000 0.0000 0.0000 -0.0088 0.0000 0.0000 0.0000 0.0000 22. (0.57243) LP*( 1) B 12 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0535 0.0001 0.0000 0.0000 0.0000 0.0199 0.0000 0.0000 0.0000 0.0000 23. (0.00520) RY*( 1) C 1 s( 0.03%)p99.99( 91.93%)d99.99( 8.05%) 0.0000 0.0120 -0.0069 -0.0079 0.0000 0.0000 -0.0212 -0.3607 -0.0191 -0.8879 0.0000 0.0000 0.2689 0.0058 0.0901 24. (0.00313) RY*( 2) C 1 s( 0.18%)p99.99( 97.82%)d11.36( 2.01%) 0.0000 0.0009 0.0409 -0.0098 0.0000 0.0000 -0.0292 0.9167 0.0252 -0.3691 0.0001 0.0000 0.0512 -0.0639 -0.1156 25. (0.00098) RY*( 3) C 1 s( 0.00%)p 1.00( 2.49%)d39.16( 97.51%) 0.0000 0.0000 0.0000 0.0000 0.0166 0.1569 0.0000 -0.0001 0.0000 0.0000 0.8616 -0.4825 0.0000 0.0000 0.0000 26. (0.00045) RY*( 4) C 1 s( 0.00%)p 1.00( 87.12%)d 0.15( 12.88%) 0.0000 0.0000 0.0002 0.0001 -0.0143 -0.9333 0.0000 0.0000 0.0000 0.0000 0.2892 0.2124 0.0000 0.0000 0.0000 27. (0.00030) RY*( 5) C 1 s( 86.25%)p 0.01( 1.02%)d 0.15( 12.73%) 0.0000 0.0021 0.9225 0.1071 0.0000 0.0002 -0.0025 -0.0485 -0.0215 0.0857 -0.0001 0.0000 0.3036 -0.0607 -0.1773 28. (0.00013) RY*( 6) C 1 s( 11.10%)p 0.19( 2.09%)d 7.82( 86.81%) 0.0000 0.0034 0.3305 0.0426 0.0000 0.0000 -0.0206 0.0766 0.0101 -0.1202 -0.0001 0.0000 -0.5094 0.4465 0.6397 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( 3.38%)p 2.03( 6.86%)d26.54( 89.76%) 31. (0.00001) RY*( 9) C 1 s( 34.28%)p 0.01( 0.38%)d 1.91( 65.34%) 32. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 10.42%)d 8.60( 89.58%) 33. (0.00435) RY*( 1) C 2 s( 0.02%)p99.99( 93.02%)d99.99( 6.97%) 0.0000 0.0118 -0.0028 0.0033 0.0000 0.0000 -0.0219 -0.9642 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1600 -0.2099 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 0.0000 0.0000 -0.0429 0.9880 0.0000 0.0000 0.1487 0.0000 0.0000 35. (0.00126) RY*( 3) C 2 s( 0.00%)p 1.00( 93.96%)d 0.06( 6.04%) 0.0000 0.0000 0.0000 0.0000 0.0252 0.9690 0.0000 0.0000 0.0000 0.0000 -0.2458 0.0000 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 0.0000 1.0000 -0.0001 0.0000 0.0000 37. (0.00036) RY*( 5) C 2 s( 98.75%)p 0.00( 0.10%)d 0.01( 1.15%) 0.0000 0.0014 0.9864 0.1202 0.0000 0.0000 -0.0165 0.0267 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0807 -0.0707 38. (0.00012) RY*( 6) C 2 s( 0.00%)p 1.00( 2.25%)d43.47( 97.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0261 -0.1477 0.0000 0.0000 0.9887 0.0000 0.0000 39. (0.00005) RY*( 7) C 2 s( 58.51%)p 0.00( 0.07%)d 0.71( 41.41%) 40. (0.00002) RY*( 8) C 2 s( 21.56%)p 0.19( 4.09%)d 3.45( 74.35%) 41. (0.00000) RY*( 9) C 2 s( 21.19%)p 0.13( 2.78%)d 3.59( 76.04%) 42. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00( 6.05%)d15.53( 93.95%) 43. (0.00520) RY*( 1) C 3 s( 0.03%)p99.99( 91.93%)d99.99( 8.05%) 0.0000 0.0120 -0.0069 -0.0079 0.0000 0.0000 -0.0212 -0.3607 0.0191 0.8879 0.0000 0.0000 -0.2689 0.0058 0.0901 44. (0.00313) RY*( 2) C 3 s( 0.18%)p99.99( 97.82%)d11.36( 2.01%) 0.0000 0.0009 0.0409 -0.0098 0.0000 0.0000 -0.0292 0.9167 -0.0252 0.3691 0.0001 0.0000 -0.0512 -0.0639 -0.1156 45. (0.00098) RY*( 3) C 3 s( 0.00%)p 1.00( 2.49%)d39.16( 97.51%) 0.0000 0.0000 0.0000 0.0000 0.0166 0.1569 0.0000 -0.0001 0.0000 0.0000 0.8616 0.4825 0.0000 0.0000 0.0000 46. (0.00045) RY*( 4) C 3 s( 0.00%)p 1.00( 87.12%)d 0.15( 12.88%) 0.0000 0.0000 0.0002 0.0001 -0.0143 -0.9333 0.0000 0.0000 0.0000 0.0000 0.2892 -0.2124 0.0000 0.0000 0.0000 47. (0.00030) RY*( 5) C 3 s( 86.25%)p 0.01( 1.02%)d 0.15( 12.73%) 0.0000 0.0021 0.9225 0.1071 0.0000 0.0002 -0.0025 -0.0485 0.0215 -0.0857 -0.0001 0.0000 -0.3036 -0.0607 -0.1773 48. (0.00013) RY*( 6) C 3 s( 11.10%)p 0.19( 2.09%)d 7.82( 86.81%) 0.0000 0.0034 0.3305 0.0426 0.0000 0.0000 -0.0206 0.0766 -0.0101 0.1202 -0.0001 0.0000 0.5094 0.4465 0.6397 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( 3.38%)p 2.03( 6.86%)d26.54( 89.76%) 51. (0.00001) RY*( 9) C 3 s( 34.28%)p 0.01( 0.38%)d 1.91( 65.34%) 52. (0.00000) RY*(10) C 3 s( 0.00%)p 1.00( 10.42%)d 8.60( 89.58%) 53. (0.00345) RY*( 1) C 4 s( 0.47%)p99.99( 94.05%)d11.54( 5.48%) 0.0000 -0.0331 0.0603 0.0029 0.0000 0.0000 -0.0123 0.0835 -0.0221 -0.9659 0.0000 0.0000 -0.2204 -0.0247 -0.0746 54. (0.00206) RY*( 2) C 4 s( 1.84%)p51.83( 95.26%)d 1.58( 2.90%) 0.0000 0.0086 0.1319 -0.0302 0.0000 0.0001 0.0342 -0.9741 -0.0033 -0.0502 0.0000 0.0000 -0.0599 -0.0752 -0.1407 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 0.8373 0.0000 0.0000 0.0000 0.0000 0.5352 -0.1117 0.0000 0.0000 0.0000 56. (0.00017) RY*( 4) C 4 s( 88.53%)p 0.01( 0.65%)d 0.12( 10.82%) 0.0000 0.0008 0.9311 -0.1357 0.0000 0.0000 0.0233 0.0768 -0.0073 0.0032 0.0001 0.0000 0.1679 0.0457 0.2791 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%)d94.67( 97.47%) 59. (0.00000) RY*( 7) C 4 s( 99.76%)p 0.00( 0.04%)d 0.00( 0.20%) 60. (0.00001) RY*( 8) C 4 s( 2.52%)p 2.12( 5.34%)d36.55( 92.13%) 61. (0.00001) RY*( 9) C 4 s( 5.94%)p 0.53( 3.16%)d15.31( 90.90%) 62. (0.00000) RY*(10) C 4 s( 0.00%)p 1.00( 14.00%)d 6.14( 86.00%) 63. (0.00345) RY*( 1) C 5 s( 0.47%)p99.99( 94.05%)d11.54( 5.48%) 0.0000 -0.0331 0.0603 0.0029 0.0000 0.0000 -0.0123 0.0835 0.0221 0.9659 0.0000 0.0000 0.2204 -0.0247 -0.0746 64. (0.00206) RY*( 2) C 5 s( 1.84%)p51.83( 95.26%)d 1.58( 2.90%) 0.0000 0.0086 0.1319 -0.0302 0.0000 0.0001 0.0342 -0.9741 0.0033 0.0502 0.0000 0.0000 0.0599 -0.0752 -0.1407 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 0.8373 0.0000 0.0000 0.0000 0.0000 0.5352 0.1117 0.0000 0.0000 0.0000 66. (0.00017) RY*( 4) C 5 s( 88.53%)p 0.01( 0.65%)d 0.12( 10.82%) 0.0000 0.0008 0.9311 -0.1357 0.0000 0.0000 0.0233 0.0768 0.0073 -0.0032 0.0001 0.0000 -0.1679 0.0457 0.2791 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%)d94.67( 97.47%) 69. (0.00000) RY*( 7) C 5 s( 99.76%)p 0.00( 0.04%)d 0.00( 0.20%) 70. (0.00001) RY*( 8) C 5 s( 2.52%)p 2.12( 5.34%)d36.55( 92.13%) 71. (0.00001) RY*( 9) C 5 s( 5.94%)p 0.53( 3.16%)d15.31( 90.90%) 72. (0.00000) RY*(10) C 5 s( 0.00%)p 1.00( 14.00%)d 6.14( 86.00%) 73. (0.00198) RY*( 1) H 6 s( 99.98%)p 0.00( 0.02%) -0.0029 0.9999 0.0000 -0.0149 -0.0035 74. (0.00017) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 -0.0001 75. (0.00007) RY*( 3) H 6 s( 0.01%)p99.99( 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 -0.0207 0.0000 78. (0.00021) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 -0.0001 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 -0.0149 0.0035 82. (0.00017) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0001 83. (0.00007) RY*( 3) H 8 s( 0.01%)p99.99( 99.99%) 84. (0.00001) RY*( 4) H 8 s( 0.06%)p99.99( 99.94%) 85. (0.00144) RY*( 1) H 9 s( 99.27%)p 0.01( 0.73%) -0.0017 0.9963 0.0000 -0.0321 0.0793 86. (0.00019) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0001 0.0000 87. (0.00016) RY*( 3) H 9 s( 0.45%)p99.99( 99.55%) 0.0006 0.0667 -0.0001 0.8716 -0.4856 88. (0.00001) RY*( 4) H 9 s( 0.33%)p99.99( 99.67%) 89. (0.00012) RY*( 1) H 10 s( 99.90%)p 0.00( 0.10%) -0.0007 0.9995 0.0001 0.0310 0.0000 90. (0.00004) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 91. (0.00001) RY*( 3) H 10 s( 0.13%)p99.99( 99.87%) 92. (0.00001) RY*( 4) H 10 s( 0.00%)p 1.00(100.00%) 93. (0.00144) RY*( 1) H 11 s( 99.27%)p 0.01( 0.73%) -0.0017 0.9963 0.0000 -0.0321 -0.0793 94. (0.00019) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0001 0.0000 95. (0.00016) RY*( 3) H 11 s( 0.45%)p99.99( 99.55%) 0.0006 0.0667 -0.0001 0.8716 0.4856 96. (0.00001) RY*( 4) H 11 s( 0.33%)p99.99( 99.67%) 97. (0.00330) RY*( 1) B 12 s( 3.33%)p27.21( 90.55%)d 1.84( 6.12%) 0.0000 -0.0078 0.1737 0.0553 0.0000 0.0001 -0.0132 -0.9515 0.0000 0.0000 0.0000 0.0000 0.0000 0.1547 0.1930 98. (0.00207) RY*( 2) B 12 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 0.0000 0.0000 -0.0536 0.9968 0.0000 0.0000 -0.0599 0.0000 0.0000 99. (0.00025) RY*( 3) B 12 s( 93.39%)p 0.02( 1.65%)d 0.05( 4.97%) 0.0000 0.0027 0.9122 0.3188 0.0000 -0.0006 0.0132 0.1277 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.1076 -0.1952 100. (0.00022) RY*( 4) B 12 s( 0.00%)p 1.00( 85.73%)d 0.17( 14.27%) 0.0000 0.0000 0.0007 -0.0002 0.0421 0.9250 0.0000 0.0001 0.0000 0.0000 0.3777 0.0000 0.0000 -0.0002 -0.0001 101. (0.00022) RY*( 5) B 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 102. (0.00013) RY*( 6) B 12 s( 94.11%)p 0.00( 0.02%)d 0.06( 5.87%) 0.0000 0.0025 -0.3177 0.9166 0.0000 0.0003 -0.0113 0.0103 0.0000 0.0000 0.0002 0.0000 0.0000 0.2195 -0.1025 103. (0.00008) RY*( 7) B 12 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 104. (0.00002) RY*( 8) B 12 s( 3.68%)p 1.34( 4.91%)d24.85( 91.41%) 105. (0.00001) RY*( 9) B 12 s( 5.54%)p 0.53( 2.93%)d16.53( 91.53%) 106. (0.00000) RY*(10) B 12 s( 0.00%)p 1.00( 14.31%)d 5.99( 85.69%) 107. (0.01838) BD*( 1) C 1 - C 2 ( 50.04%) 0.7074* C 1 s( 35.53%)p 1.81( 64.44%)d 0.00( 0.04%) -0.0001 0.5960 -0.0075 0.0006 0.0000 0.0000 0.4135 0.0325 -0.6872 -0.0034 0.0000 0.0000 -0.0146 -0.0053 0.0123 ( 49.96%) -0.7068* C 2 s( 35.87%)p 1.79( 64.10%)d 0.00( 0.04%) -0.0001 0.5989 -0.0072 0.0010 0.0000 0.0000 -0.3754 0.0141 0.7062 0.0327 0.0000 0.0000 -0.0137 -0.0054 0.0121 108. (0.01821) 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 -0.6131 0.0079 -0.0007 0.0000 0.0000 0.7869 0.0165 -0.0575 -0.0311 0.0000 0.0000 0.0020 0.0160 0.0081 ( 50.77%) -0.7125* C 5 s( 32.51%)p 2.07( 67.45%)d 0.00( 0.05%) 0.0000 -0.5698 0.0200 -0.0010 0.0000 0.0000 -0.8201 -0.0353 0.0028 -0.0270 0.0000 0.0000 -0.0006 0.0193 0.0088 109. (0.36757) BD*( 2) C 1 - C 5 ( 51.88%) 0.7202* 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 -0.0001 0.0000 -0.0171 -0.0031 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 -0.0001 0.0000 0.0185 -0.0016 0.0000 0.0000 0.0000 110. (0.01841) BD*( 1) C 1 - H 6 ( 40.68%) 0.6378* C 1 s( 26.85%)p 2.72( 73.10%)d 0.00( 0.05%) 0.0003 -0.5180 -0.0134 0.0012 -0.0001 0.0000 -0.4561 0.0100 -0.7230 0.0089 0.0000 0.0000 -0.0177 0.0062 -0.0116 ( 59.32%) -0.7702* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0026 0.0000 0.0116 0.0187 111. (0.01838) BD*( 1) C 2 - C 3 ( 49.96%) 0.7068* C 2 s( 35.87%)p 1.79( 64.10%)d 0.00( 0.04%) 0.0001 -0.5989 0.0072 -0.0010 0.0000 0.0000 0.3754 -0.0141 0.7062 0.0327 0.0000 0.0000 -0.0137 0.0054 -0.0121 ( 50.04%) -0.7074* C 3 s( 35.53%)p 1.81( 64.44%)d 0.00( 0.04%) 0.0001 -0.5960 0.0075 -0.0006 0.0000 0.0000 -0.4135 -0.0325 -0.6872 -0.0034 0.0000 0.0000 -0.0146 0.0053 -0.0123 112. (0.01273) BD*( 1) C 2 - H 7 ( 40.56%) 0.6369* C 2 s( 28.24%)p 2.54( 71.72%)d 0.00( 0.04%) 0.0004 -0.5312 -0.0116 0.0020 -0.0001 0.0000 -0.8468 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0185 0.0099 ( 59.44%) -0.7710* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0011 0.0000 0.0217 0.0000 113. (0.01821) 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 -0.6131 0.0079 -0.0007 0.0000 0.0000 0.7869 0.0165 0.0575 0.0311 0.0000 0.0000 -0.0020 0.0160 0.0081 ( 50.77%) -0.7125* C 4 s( 32.51%)p 2.07( 67.45%)d 0.00( 0.05%) 0.0000 -0.5698 0.0200 -0.0010 0.0000 0.0000 -0.8201 -0.0353 -0.0028 0.0270 0.0000 0.0000 0.0006 0.0193 0.0088 114. (0.36757) BD*( 2) C 3 - C 4 ( 51.88%) 0.7202* 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 0.0001 0.0000 -0.0171 0.0031 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 0.0001 0.0000 0.0185 0.0016 0.0000 0.0000 0.0000 115. (0.01841) BD*( 1) C 3 - H 8 ( 40.68%) 0.6378* C 3 s( 26.85%)p 2.72( 73.10%)d 0.00( 0.05%) -0.0003 0.5180 0.0134 -0.0012 0.0001 0.0000 0.4561 -0.0100 -0.7230 0.0089 0.0000 0.0000 -0.0177 -0.0062 0.0116 ( 59.32%) -0.7702* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0026 0.0000 -0.0116 0.0187 116. (0.01519) BD*( 1) C 4 - H 9 ( 40.59%) 0.6371* C 4 s( 25.40%)p 2.93( 74.55%)d 0.00( 0.05%) -0.0003 0.5040 -0.0051 -0.0025 0.0001 0.0000 -0.3470 -0.0088 -0.7906 0.0002 0.0000 0.0000 0.0111 -0.0029 0.0189 ( 59.41%) -0.7708* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0005 0.0000 0.0100 0.0191 117. (0.01031) BD*( 1) C 4 - B 12 ( 33.30%) 0.5771* C 4 s( 42.00%)p 1.38( 57.99%)d 0.00( 0.01%) 0.0000 -0.6479 -0.0159 -0.0012 0.0000 0.0000 0.4525 0.0090 -0.6117 0.0293 0.0000 0.0000 0.0059 0.0029 -0.0064 ( 66.70%) -0.8167* B 12 s( 33.40%)p 1.99( 66.53%)d 0.00( 0.08%) 0.0000 -0.5778 0.0059 -0.0048 0.0000 0.0000 -0.4071 0.0096 0.7056 0.0393 0.0000 0.0000 0.0230 0.0074 -0.0137 118. (0.01519) BD*( 1) C 5 - H 11 ( 40.59%) 0.6371* C 5 s( 25.40%)p 2.93( 74.55%)d 0.00( 0.05%) -0.0003 0.5040 -0.0051 -0.0025 0.0001 0.0000 -0.3470 -0.0088 0.7906 -0.0002 0.0000 0.0000 -0.0111 -0.0029 0.0189 ( 59.41%) -0.7708* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0005 0.0000 0.0100 -0.0191 119. (0.01031) BD*( 1) C 5 - B 12 ( 33.30%) 0.5771* C 5 s( 42.00%)p 1.38( 57.99%)d 0.00( 0.01%) 0.0000 0.6479 0.0159 0.0012 0.0000 0.0000 -0.4525 -0.0090 -0.6117 0.0293 0.0000 0.0000 0.0059 -0.0029 0.0064 ( 66.70%) -0.8167* B 12 s( 33.40%)p 1.99( 66.53%)d 0.00( 0.08%) 0.0000 0.5778 -0.0059 0.0048 0.0000 0.0000 0.4071 -0.0096 0.7056 0.0393 0.0000 0.0000 0.0230 -0.0074 0.0137 120. (0.00489) BD*( 1) H 10 - B 12 ( 44.91%) 0.6702* H 10 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0001 0.0000 -0.0180 0.0000 ( 55.09%) -0.7422* B 12 s( 33.17%)p 2.01( 66.77%)d 0.00( 0.06%) 0.0005 -0.5759 -0.0069 0.0060 -0.0001 0.0000 0.8172 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0197 0.0132 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 2 150.2 90.0 147.1 90.0 3.1 26.1 270.0 3.7 2. BD ( 1) C 1 - C 5 87.6 270.0 83.7 270.0 3.9 88.4 90.0 4.0 3. BD ( 2) C 1 - C 5 87.6 270.0 90.0 0.0 90.0 90.0 0.0 90.0 5. BD ( 1) C 2 - C 3 150.2 270.0 153.9 270.0 3.7 32.9 90.0 3.1 7. BD ( 1) C 3 - C 4 92.4 270.0 96.3 270.0 3.9 91.6 90.0 4.0 8. BD ( 2) C 3 - C 4 92.4 270.0 90.0 0.0 90.0 90.0 0.0 90.0 11. BD ( 1) C 4 - B 12 32.4 270.0 38.4 270.0 5.9 151.9 90.0 4.4 13. BD ( 1) C 5 - B 12 147.6 270.0 141.6 270.0 5.9 28.1 90.0 4.4 21. LP ( 1) C 2 -- -- 90.0 0.0 -- -- -- -- 22. LP*( 1) B 12 -- -- 90.0 0.0 -- -- -- -- 109. BD*( 2) C 1 - C 5 87.6 270.0 90.0 0.0 90.0 90.0 0.0 90.0 114. BD*( 2) C 3 - C 4 92.4 270.0 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 11 1.97 1.13 0.042 2. BD ( 1) C 1 - C 5 / 33. RY*( 1) C 2 0.63 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 / 98. RY*( 2) B 12 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 11 0.89 1.12 0.028 2. BD ( 1) C 1 - C 5 /119. BD*( 1) C 5 - B 12 3.47 1.21 0.058 2. BD ( 1) C 1 - C 5 /120. BD*( 1) H 10 - B 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 12 24.26 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 /100. RY*( 4) B 12 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 12 2.75 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 0.63 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 / 98. RY*( 2) B 12 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 12 3.47 1.21 0.058 7. BD ( 1) C 3 - C 4 /120. BD*( 1) H 10 - B 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 12 24.26 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 /100. RY*( 4) B 12 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 12 2.75 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 / 97. RY*( 1) B 12 0.54 1.20 0.023 10. BD ( 1) C 4 - H 9 /111. BD*( 1) C 2 - C 3 4.47 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 12 1.32 1.03 0.033 10. BD ( 1) C 4 - H 9 /119. BD*( 1) C 5 - B 12 0.94 1.03 0.028 11. BD ( 1) C 4 - B 12 / 43. RY*( 1) C 3 1.20 1.74 0.041 11. BD ( 1) C 4 - B 12 / 44. RY*( 2) C 3 1.20 1.25 0.035 11. BD ( 1) C 4 - B 12 / 64. RY*( 2) C 5 0.83 1.39 0.031 11. BD ( 1) C 4 - B 12 / 85. RY*( 1) H 9 0.86 1.15 0.028 11. BD ( 1) C 4 - B 12 /113. BD*( 1) C 3 - C 4 4.65 1.12 0.065 11. BD ( 1) C 4 - B 12 /115. BD*( 1) C 3 - H 8 4.26 0.96 0.057 11. BD ( 1) C 4 - B 12 /116. BD*( 1) C 4 - H 9 1.94 0.98 0.039 11. BD ( 1) C 4 - B 12 /118. BD*( 1) C 5 - H 11 3.12 0.98 0.049 11. BD ( 1) C 4 - B 12 /119. BD*( 1) C 5 - B 12 0.57 1.06 0.022 12. BD ( 1) C 5 - H 11 / 23. RY*( 1) C 1 1.07 1.71 0.038 12. BD ( 1) C 5 - H 11 / 97. RY*( 1) B 12 0.54 1.20 0.023 12. BD ( 1) C 5 - H 11 /107. BD*( 1) C 1 - C 2 4.47 1.07 0.062 12. BD ( 1) C 5 - H 11 /108. BD*( 1) C 1 - C 5 0.51 1.09 0.021 12. BD ( 1) C 5 - H 11 /117. BD*( 1) C 4 - B 12 0.94 1.03 0.028 12. BD ( 1) C 5 - H 11 /119. BD*( 1) C 5 - B 12 1.32 1.03 0.033 13. BD ( 1) C 5 - B 12 / 23. RY*( 1) C 1 1.20 1.74 0.041 13. BD ( 1) C 5 - B 12 / 24. RY*( 2) C 1 1.20 1.25 0.035 13. BD ( 1) C 5 - B 12 / 54. RY*( 2) C 4 0.83 1.39 0.031 13. BD ( 1) C 5 - B 12 / 93. RY*( 1) H 11 0.86 1.15 0.028 13. BD ( 1) C 5 - B 12 /108. BD*( 1) C 1 - C 5 4.65 1.12 0.065 13. BD ( 1) C 5 - B 12 /110. BD*( 1) C 1 - H 6 4.26 0.96 0.057 13. BD ( 1) C 5 - B 12 /116. BD*( 1) C 4 - H 9 3.12 0.98 0.049 13. BD ( 1) C 5 - B 12 /117. BD*( 1) C 4 - B 12 0.57 1.06 0.022 13. BD ( 1) C 5 - B 12 /118. BD*( 1) C 5 - H 11 1.94 0.98 0.039 14. BD ( 1) H 10 - B 12 / 53. RY*( 1) C 4 0.82 1.64 0.033 14. BD ( 1) H 10 - B 12 / 63. RY*( 1) C 5 0.82 1.64 0.033 14. BD ( 1) H 10 - B 12 /108. BD*( 1) C 1 - C 5 2.86 0.97 0.047 14. BD ( 1) H 10 - B 12 /113. BD*( 1) C 3 - C 4 2.86 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 0.080 15. CR ( 1) C 1 /118. BD*( 1) C 5 - H 11 0.56 10.49 0.068 15. CR ( 1) C 1 /119. BD*( 1) C 5 - B 12 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 11.24 0.075 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 11.24 0.075 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 0.080 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 12 1.09 10.58 0.096 18. CR ( 1) C 4 / 44. RY*( 2) C 3 2.01 10.72 0.131 18. CR ( 1) C 4 / 97. RY*( 1) B 12 0.50 10.70 0.066 18. CR ( 1) C 4 / 98. RY*( 2) B 12 1.65 10.44 0.117 18. CR ( 1) C 4 /111. BD*( 1) C 2 - C 3 0.90 10.57 0.088 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 12 0.97 10.54 0.091 19. CR ( 1) C 5 / 24. RY*( 2) C 1 2.01 10.72 0.131 19. CR ( 1) C 5 / 97. RY*( 1) B 12 0.50 10.70 0.066 19. CR ( 1) C 5 / 98. RY*( 2) B 12 1.65 10.44 0.117 19. CR ( 1) C 5 /107. BD*( 1) C 1 - C 2 0.90 10.57 0.088 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 12 0.97 10.54 0.091 20. CR ( 1) B 12 / 53. RY*( 1) C 4 0.56 7.84 0.059 20. CR ( 1) B 12 / 63. RY*( 1) C 5 0.56 7.84 0.059 20. CR ( 1) B 12 /108. BD*( 1) C 1 - C 5 0.95 7.17 0.074 20. CR ( 1) B 12 /113. BD*( 1) C 3 - C 4 0.95 7.17 0.074 20. CR ( 1) B 12 /116. BD*( 1) C 4 - H 9 1.26 7.03 0.084 20. CR ( 1) B 12 /118. BD*( 1) C 5 - H 11 1.26 7.03 0.084 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 71.54 0.15 0.107 21. LP ( 1) C 2 /114. BD*( 2) C 3 - C 4 71.54 0.15 0.107 22. LP*( 1) B 12 / 57. RY*( 5) C 4 0.76 1.71 0.060 22. LP*( 1) B 12 / 67. RY*( 5) C 5 0.76 1.71 0.060 22. LP*( 1) B 12 /100. RY*( 4) B 12 3.37 0.60 0.075 22. LP*( 1) B 12 /109. BD*( 2) C 1 - C 5 174.11 0.02 0.086 22. LP*( 1) B 12 /114. BD*( 2) C 3 - C 4 174.11 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 1.97969 -0.46985 108(g),111(g),115(v),118(v) 44(v),63(v),112(g),110(g) 2. BD ( 1) C 1 - C 5 1.98271 -0.46503 119(g),107(g),112(v),110(g) 34(v),120(v),118(g),98(v) 33(v) 3. BD ( 2) C 1 - C 5 1.76874 -0.02908 21(v),22(v),35(v),100(v) 109(g) 4. BD ( 1) C 1 - H 6 1.98568 -0.31399 111(v),119(v),33(v),63(v) 108(g) 5. BD ( 1) C 2 - C 3 1.97969 -0.46985 113(g),107(g),110(v),116(v) 24(v),53(v),112(g),115(g) 6. BD ( 1) C 2 - H 7 1.98506 -0.31755 108(v),113(v),23(v),43(v) 107(g),111(g) 7. BD ( 1) C 3 - C 4 1.98271 -0.46503 117(g),111(g),112(v),115(g) 34(v),120(v),116(g),98(v) 33(v) 8. BD ( 2) C 3 - C 4 1.76874 -0.02908 21(v),22(v),35(v),100(v) 114(g) 9. BD ( 1) C 3 - H 8 1.98568 -0.31399 107(v),117(v),33(v),53(v) 113(g) 10. BD ( 1) C 4 - H 9 1.98421 -0.28859 111(v),117(g),43(v),119(v) 97(v),113(g) 11. BD ( 1) C 4 - B 12 1.96998 -0.31756 113(g),115(v),118(v),116(g) 44(v),43(v),85(v),64(v) 119(g) 12. BD ( 1) C 5 - H 11 1.98421 -0.28859 107(v),119(g),23(v),117(v) 97(v),108(g) 13. BD ( 1) C 5 - B 12 1.96998 -0.31756 108(g),110(v),116(v),118(g) 24(v),23(v),93(v),54(v) 117(g) 14. BD ( 1) H 10 - B 12 1.98608 -0.17258 108(v),113(v),53(v),63(v) 15. CR ( 1) C 1 1.99910 -9.83476 64(v),34(v),119(v),112(v) 111(v),118(v) 16. CR ( 1) C 2 1.99907 -9.82821 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 -9.83476 54(v),34(v),117(v),112(v) 107(v),116(v) 18. CR ( 1) C 4 1.99902 -9.79408 44(v),98(v),117(g),111(v) 115(v),97(v) 19. CR ( 1) C 5 1.99902 -9.79408 24(v),98(v),119(g),107(v) 110(v),97(v) 20. CR ( 1) B 12 1.99907 -6.36951 116(v),118(v),108(v),113(v) 53(v),63(v) 21. LP ( 1) C 2 1.14703 0.09689 109(v),114(v),35(g),26(v) 46(v),25(v),45(v) 22. LP*( 1) B 12 0.57243 0.22263 109(v),114(v),100(g),57(v) 67(v) 23. RY*( 1) C 1 0.00520 1.41847 24. RY*( 2) C 1 0.00313 0.93066 25. RY*( 3) C 1 0.00098 2.12633 26. RY*( 4) C 1 0.00045 0.96151 27. RY*( 5) C 1 0.00030 1.40706 28. RY*( 6) C 1 0.00013 2.44273 29. RY*( 7) C 1 0.00005 3.88127 30. RY*( 8) C 1 0.00001 2.61445 31. RY*( 9) C 1 0.00001 3.04246 32. RY*( 10) C 1 0.00000 1.99295 33. RY*( 1) C 2 0.00435 1.45211 34. RY*( 2) C 2 0.00250 0.91390 35. RY*( 3) C 2 0.00126 0.88077 36. RY*( 4) C 2 0.00052 2.15626 37. RY*( 5) C 2 0.00036 1.23343 38. RY*( 6) C 2 0.00012 2.60828 39. RY*( 7) C 2 0.00005 3.76068 40. RY*( 8) C 2 0.00002 2.97818 41. RY*( 9) C 2 0.00000 2.84812 42. RY*( 10) C 2 0.00000 2.05248 43. RY*( 1) C 3 0.00520 1.41847 44. RY*( 2) C 3 0.00313 0.93066 45. RY*( 3) C 3 0.00098 2.12633 46. RY*( 4) C 3 0.00045 0.96151 47. RY*( 5) C 3 0.00030 1.40706 48. RY*( 6) C 3 0.00013 2.44273 49. RY*( 7) C 3 0.00005 3.88127 50. RY*( 8) C 3 0.00001 2.61445 51. RY*( 9) C 3 0.00001 3.04246 52. RY*( 10) C 3 0.00000 1.99295 53. RY*( 1) C 4 0.00345 1.46843 54. RY*( 2) C 4 0.00206 1.07528 55. RY*( 3) C 4 0.00089 1.23463 56. RY*( 4) C 4 0.00017 1.62230 57. RY*( 5) C 4 0.00006 1.93688 58. RY*( 6) C 4 0.00006 2.61661 59. RY*( 7) C 4 0.00000 4.46439 60. RY*( 8) C 4 0.00001 2.57113 61. RY*( 9) C 4 0.00001 2.39315 62. RY*( 10) C 4 0.00000 1.98556 63. RY*( 1) C 5 0.00345 1.46843 64. RY*( 2) C 5 0.00206 1.07528 65. RY*( 3) C 5 0.00089 1.23463 66. RY*( 4) C 5 0.00017 1.62230 67. RY*( 5) C 5 0.00006 1.93688 68. RY*( 6) C 5 0.00006 2.61661 69. RY*( 7) C 5 0.00000 4.46439 70. RY*( 8) C 5 0.00001 2.57113 71. RY*( 9) C 5 0.00001 2.39315 72. RY*( 10) C 5 0.00000 1.98556 73. RY*( 1) H 6 0.00198 0.76308 74. RY*( 2) H 6 0.00017 2.41160 75. RY*( 3) H 6 0.00007 2.71221 76. RY*( 4) H 6 0.00001 3.18093 77. RY*( 1) H 7 0.00131 0.75701 78. RY*( 2) H 7 0.00021 2.41610 79. RY*( 3) H 7 0.00008 2.71355 80. RY*( 4) H 7 0.00001 3.18649 81. RY*( 1) H 8 0.00198 0.76308 82. RY*( 2) H 8 0.00017 2.41160 83. RY*( 3) H 8 0.00007 2.71221 84. RY*( 4) H 8 0.00001 3.18093 85. RY*( 1) H 9 0.00144 0.83142 86. RY*( 2) H 9 0.00019 2.42944 87. RY*( 3) H 9 0.00016 2.65087 88. RY*( 4) H 9 0.00001 3.18062 89. RY*( 1) H 10 0.00012 0.94480 90. RY*( 2) H 10 0.00004 2.43481 91. RY*( 3) H 10 0.00001 3.11700 92. RY*( 4) H 10 0.00001 2.60789 93. RY*( 1) H 11 0.00144 0.83142 94. RY*( 2) H 11 0.00019 2.42944 95. RY*( 3) H 11 0.00016 2.65087 96. RY*( 4) H 11 0.00001 3.18062 97. RY*( 1) B 12 0.00330 0.90915 98. RY*( 2) B 12 0.00207 0.64585 99. RY*( 3) B 12 0.00025 0.87111 100. RY*( 4) B 12 0.00022 0.81830 101. RY*( 5) B 12 0.00022 1.75806 102. RY*( 6) B 12 0.00013 3.59427 103. RY*( 7) B 12 0.00008 2.22550 104. RY*( 8) B 12 0.00002 2.09387 105. RY*( 9) B 12 0.00001 2.09532 106. RY*( 10) B 12 0.00000 1.59147 107. BD*( 1) C 1 - C 2 0.01838 0.78081 108. BD*( 1) C 1 - C 5 0.01821 0.80135 109. BD*( 2) C 1 - C 5 0.36757 0.24763 114(r),22(v),21(v),26(g) 65(g) 110. BD*( 1) C 1 - H 6 0.01841 0.64041 111. BD*( 1) C 2 - C 3 0.01838 0.78081 112. BD*( 1) C 2 - H 7 0.01273 0.64574 113. BD*( 1) C 3 - C 4 0.01821 0.80135 114. BD*( 2) C 3 - C 4 0.36757 0.24763 109(r),22(v),21(v),46(g) 55(g) 115. BD*( 1) C 3 - H 8 0.01841 0.64041 116. BD*( 1) C 4 - H 9 0.01519 0.65958 117. BD*( 1) C 4 - B 12 0.01031 0.74526 118. BD*( 1) C 5 - H 11 0.01519 0.65958 119. BD*( 1) C 5 - B 12 0.01031 0.74526 120. BD*( 1) H 10 - B 12 0.00489 0.69184 ------------------------------- Total Lewis 40.45457 ( 96.3204%) Valence non-Lewis 1.48621 ( 3.5386%) Rydberg non-Lewis 0.05922 ( 0.1410%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 -1.00000 1\1\GINC-CX1-14-33-2\SP\RB3LYP\6-31G(d,p)\C5H6B1(1-)\SCAN-USER-1\22-No v-2012\0\\# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\Title C ard Required\\-1,1\C,0,-1.219441,0.677027,-0.000016\C,0,-0.000003,1.37 5209,-0.000009\C,0,1.219437,0.677032,-0.000016\C,0,1.277683,-0.720567, -0.000026\C,0,-1.27768,-0.720573,-0.000027\H,0,-2.141973,1.270407,0.00 0081\H,0,-0.000005,2.466716,0.000107\H,0,2.141967,1.270416,0.000081\H, 0,2.282598,-1.16007,0.00008\H,0,0.000006,-2.751374,0.000079\H,0,-2.282 593,-1.16008,0.00008\B,0,0.000003,-1.532956,0.000012\\Version=EM64L-G0 9RevC.01\State=1-A'\HF=-219.0205306\RMSD=8.036e-09\Dipole=-0.0000023,1 .1193754,0.0000847\Quadrupole=1.0466503,-3.4920841,2.4454337,0.0000094 ,0.,0.0001906\PG=CS [SG(C1H2B1),X(C4H4)]\\@ IF GOD HAD MEANT MAN TO SEE THE SUN RISE, HE WOULD HAVE SCHEDULED IT FOR A LATER HOUR. Job cpu time: 0 days 0 hours 0 minutes 46.1 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 22 13:30:41 2012.