Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102196/Gau-13027.inp" -scrdir="/home/scan-user-1/run/102196/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 13028. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 17-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8293111.cx1b/rwf ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid=ultr afine scf=conver=9 ---------------------------------------------------------------------- 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=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------------------------------ Boratabenzene 6-31g C2v Energy ------------------------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C 0. 1.21942 0.67704 C 0. 0. 1.37522 C 0. -1.21942 0.67704 C 0. -1.27769 -0.72058 C 0. 1.27769 -0.72058 H 0. 2.14194 1.27046 H 0. 0. 2.46671 H 0. -2.14194 1.27046 H 0. -2.28259 -1.16012 H 0. 0. -2.7514 H 0. 2.28259 -1.16012 B 0. 0. -1.53295 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.219423 0.677035 2 6 0 0.000000 0.000000 1.375220 3 6 0 0.000000 -1.219423 0.677035 4 6 0 0.000000 -1.277694 -0.720583 5 6 0 0.000000 1.277694 -0.720583 6 1 0 0.000000 2.141943 1.270457 7 1 0 0.000000 0.000000 2.466713 8 1 0 0.000000 -2.141943 1.270457 9 1 0 0.000000 -2.282594 -1.160119 10 1 0 0.000000 0.000000 -2.751395 11 1 0 0.000000 2.282594 -1.160119 12 5 0 0.000000 0.000000 -1.532948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405153 0.000000 3 C 2.438846 1.405153 0.000000 4 C 2.861631 2.454566 1.398832 0.000000 5 C 1.398832 2.454566 2.861631 2.555388 0.000000 6 H 1.096901 2.144503 3.413346 3.957039 2.170522 7 H 2.165627 1.091493 2.165627 3.433855 3.433855 8 H 3.413346 2.144503 1.096901 2.170522 3.957039 9 H 3.954650 3.411478 2.122609 1.096821 3.587317 10 H 3.638836 4.126615 3.638836 2.399312 2.399312 11 H 2.122609 3.411478 3.954650 3.587317 1.096821 12 B 2.524087 2.908168 2.524087 1.514080 1.514080 6 7 8 9 10 6 H 0.000000 7 H 2.453354 0.000000 8 H 4.283886 2.453354 0.000000 9 H 5.048191 4.285341 2.434642 0.000000 10 H 4.556667 5.218108 4.556667 2.782516 0.000000 11 H 2.434642 4.285341 5.048191 4.565188 2.782516 12 B 3.528031 3.999661 3.528031 2.312842 1.218447 11 12 11 H 0.000000 12 B 2.312842 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 1.219423 0.677035 2 6 0 0.000000 0.000000 1.375220 3 6 0 0.000000 -1.219423 0.677035 4 6 0 0.000000 -1.277694 -0.720583 5 6 0 0.000000 1.277694 -0.720583 6 1 0 0.000000 2.141943 1.270457 7 1 0 0.000000 0.000000 2.466713 8 1 0 0.000000 -2.141943 1.270457 9 1 0 0.000000 -2.282594 -1.160119 10 1 0 0.000000 0.000000 -2.751395 11 1 0 0.000000 2.282594 -1.160119 12 5 0 0.000000 0.000000 -1.532948 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5095410 5.3412837 2.7120539 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 188.3720287457 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.020522989 A.U. after 14 cycles NFock= 14 Conv=0.76D-09 -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 -- -9.98369 -9.98368 -9.97444 -9.94511 -9.94510 Alpha occ. eigenvalues -- -6.47351 -0.60437 -0.51954 -0.46083 -0.36649 Alpha occ. eigenvalues -- -0.32169 -0.28949 -0.20936 -0.20372 -0.18995 Alpha occ. eigenvalues -- -0.16885 -0.13209 -0.09170 -0.08375 -0.03492 Alpha occ. eigenvalues -- 0.01095 Alpha virt. eigenvalues -- 0.21472 0.23249 0.26833 0.31518 0.33510 Alpha virt. eigenvalues -- 0.35288 0.35785 0.37025 0.41018 0.45221 Alpha virt. eigenvalues -- 0.48963 0.50922 0.51674 0.61209 0.61784 Alpha virt. eigenvalues -- 0.67923 0.69085 0.73806 0.76096 0.78831 Alpha virt. eigenvalues -- 0.80227 0.80420 0.81754 0.82592 0.83738 Alpha virt. eigenvalues -- 0.85613 0.86863 0.93700 0.98931 1.00624 Alpha virt. eigenvalues -- 1.01166 1.03236 1.03480 1.05600 1.11352 Alpha virt. eigenvalues -- 1.13412 1.16334 1.18820 1.26628 1.28279 Alpha virt. eigenvalues -- 1.30648 1.39441 1.39747 1.40914 1.48828 Alpha virt. eigenvalues -- 1.55973 1.58321 1.61784 1.62228 1.63727 Alpha virt. eigenvalues -- 1.75573 1.84653 1.86833 2.00411 2.06991 Alpha virt. eigenvalues -- 2.07254 2.08977 2.11661 2.11758 2.15266 Alpha virt. eigenvalues -- 2.18610 2.20395 2.28186 2.36343 2.45628 Alpha virt. eigenvalues -- 2.48179 2.50354 2.52049 2.53013 2.53653 Alpha virt. eigenvalues -- 2.58796 2.59189 2.60334 2.66648 2.66849 Alpha virt. eigenvalues -- 2.67680 2.73907 2.74837 2.77916 2.81020 Alpha virt. eigenvalues -- 2.88085 2.91980 2.93106 3.13326 3.19473 Alpha virt. eigenvalues -- 3.24200 3.31688 3.41496 3.42256 3.50885 Alpha virt. eigenvalues -- 3.62022 3.66280 3.86815 4.07554 4.38385 Alpha virt. eigenvalues -- 4.41708 4.61103 4.68163 4.95135 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -9.98369 -9.98368 -9.97444 -9.94511 -9.94510 1 1 C 1S 0.70148 0.70202 -0.02758 -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 0.00896 -0.00246 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00158 0.00123 -0.00370 -0.00252 0.00016 9 3PZ 0.00089 0.00101 -0.00067 -0.00360 0.00082 10 4XX -0.00671 -0.00668 0.00008 -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 0.03843 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 0.00000 -0.00038 0.00000 0.00000 -0.00002 20 2PZ 0.00027 0.00000 0.00009 0.00000 0.00000 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 0.00000 0.00190 0.00000 0.00000 0.00015 24 3PZ -0.00279 0.00000 0.00444 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 -0.00077 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 -0.02758 -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 0.00896 0.00246 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00158 0.00123 0.00370 0.00252 0.00016 39 3PZ 0.00089 -0.00101 -0.00067 -0.00360 -0.00082 40 4XX -0.00671 0.00668 0.00008 -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 -0.00308 -0.00395 -0.01900 -0.01010 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.00008 -0.00042 -0.00167 -0.00463 -0.00073 54 3PZ 0.00137 -0.00196 -0.00113 -0.00334 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 0.00308 -0.00395 -0.01900 0.01010 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00008 -0.00042 0.00167 0.00463 -0.00073 69 3PZ 0.00137 0.00196 -0.00113 -0.00334 -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 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-0.00057 0.00000 0.00005 -0.00039 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 -0.00010 0.00000 0.00000 0.00016 110 2PZ -0.00020 0.00000 0.00010 0.00013 0.00000 111 3S 0.00089 0.00000 0.00223 0.01116 0.00000 112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00071 0.00000 0.00000 -0.00307 114 3PZ 0.00152 0.00000 0.00243 0.00890 0.00000 115 4XX -0.00015 0.00000 -0.00001 -0.00011 0.00000 116 4YY 0.00012 0.00000 0.00010 -0.00019 0.00000 117 4ZZ 0.00014 0.00000 0.00011 0.00020 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00004 0.00000 0.00000 0.00018 6 7 8 9 10 (A1)--O (A1)--O (B2)--O (A1)--O (B2)--O Eigenvalues -- -6.47351 -0.60437 -0.51954 -0.46083 -0.36649 1 1 C 1S -0.00010 -0.11460 -0.12305 -0.00127 -0.07110 2 2S -0.00072 0.22054 0.24207 0.00260 0.14802 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00013 -0.05969 0.02031 -0.07712 -0.01269 5 2PZ -0.00006 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0.00000 0.00000 0.00000 0.00029 96 10 H 1S 0.00000 -0.00012 0.00000 0.00000 0.00000 97 2S -0.00053 -0.00169 0.00000 -0.00002 -0.00001 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00015 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 0.00026 0.00000 0.00000 0.00000 107 2S -0.00026 -0.00472 0.00000 0.00002 0.00000 108 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 109 2PY -0.00103 -0.01652 0.00000 0.00012 0.00002 110 2PZ -0.00005 -0.00089 0.00000 0.00000 0.00000 111 3S -0.00299 -0.01466 0.00000 0.00002 0.00002 112 3PX 0.00000 0.00000 0.00012 0.00000 0.00000 113 3PY -0.00222 -0.01551 0.00000 0.00018 0.00005 114 3PZ -0.00070 -0.00203 0.00000 -0.00002 -0.00001 115 4XX 0.00000 0.00005 0.00000 0.00000 0.00000 116 4YY 0.00010 0.00058 0.00000 0.00001 0.00000 117 4ZZ -0.00001 -0.00036 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ -0.00002 -0.00022 0.00000 0.00000 0.00000 96 97 98 99 100 96 10 H 1S 0.20566 97 2S 0.18119 0.38915 98 3PX 0.00000 0.00000 0.00006 99 3PY 0.00000 0.00000 0.00000 0.00004 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00033 101 11 H 1S 0.00000 -0.00053 0.00000 0.00000 0.00000 102 2S -0.00012 -0.00169 0.00000 -0.00002 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 105 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 106 12 B 1S -0.00163 -0.00436 0.00000 0.00000 -0.00012 107 2S 0.02209 0.03355 0.00000 0.00000 0.00119 108 2PX 0.00000 0.00000 0.00039 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00046 0.00000 110 2PZ 0.07928 0.10884 0.00000 0.00000 0.00205 111 3S 0.01006 -0.00316 0.00000 0.00000 0.00038 112 3PX 0.00000 0.00000 0.00038 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.00021 0.00000 114 3PZ 0.02351 0.04146 0.00000 0.00000 0.00006 115 4XX -0.00030 -0.00100 0.00000 0.00000 -0.00002 116 4YY -0.00083 -0.00539 0.00000 0.00000 -0.00002 117 4ZZ 0.00547 0.00821 0.00000 0.00000 0.00017 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 -0.00003 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00006 0.00000 101 102 103 104 105 101 11 H 1S 0.22338 102 2S 0.15933 0.29769 103 3PX 0.00000 0.00000 0.00026 104 3PY 0.00000 0.00000 0.00000 0.00046 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00029 106 12 B 1S 0.00000 0.00026 0.00000 0.00000 0.00000 107 2S -0.00026 -0.00472 0.00000 0.00002 0.00000 108 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 109 2PY -0.00103 -0.01652 0.00000 0.00012 0.00002 110 2PZ -0.00005 -0.00089 0.00000 0.00000 0.00000 111 3S -0.00299 -0.01466 0.00000 0.00002 0.00002 112 3PX 0.00000 0.00000 0.00012 0.00000 0.00000 113 3PY -0.00222 -0.01551 0.00000 0.00018 0.00005 114 3PZ -0.00070 -0.00203 0.00000 -0.00002 -0.00001 115 4XX 0.00000 0.00005 0.00000 0.00000 0.00000 116 4YY 0.00010 0.00058 0.00000 0.00001 0.00000 117 4ZZ -0.00001 -0.00036 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ -0.00002 -0.00022 0.00000 0.00000 0.00000 106 107 108 109 110 106 12 B 1S 2.04676 107 2S -0.00109 0.18419 108 2PX 0.00000 0.00000 0.13300 109 2PY 0.00000 0.00000 0.00000 0.30299 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.28269 111 3S -0.02233 0.12944 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.06903 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.07388 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.04072 115 4XX -0.00143 -0.00575 0.00000 0.00000 0.00000 116 4YY -0.00184 0.00210 0.00000 0.00000 0.00000 117 4ZZ -0.00192 0.00266 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3S 0.15331 112 3PX 0.00000 0.09267 113 3PY 0.00000 0.00000 0.05326 114 3PZ 0.00000 0.00000 0.00000 0.02165 115 4XX -0.00327 0.00000 0.00000 0.00000 0.00050 116 4YY 0.00320 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00109 0.00000 0.00000 0.00000 -0.00001 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4YY 0.00137 117 4ZZ -0.00022 0.00132 118 4XY 0.00000 0.00000 0.00037 119 4XZ 0.00000 0.00000 0.00000 0.00030 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00176 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.71146 3 2PX 0.57134 4 2PY 0.71733 5 2PZ 0.75676 6 3S 0.49825 7 3PX 0.47023 8 3PY 0.20948 9 3PZ 0.18563 10 4XX -0.02462 11 4YY -0.00306 12 4ZZ -0.00175 13 4XY 0.00320 14 4XZ 0.00662 15 4YZ 0.01552 16 2 C 1S 1.99185 17 2S 0.69914 18 2PX 0.62506 19 2PY 0.74890 20 2PZ 0.70403 21 3S 0.49663 22 3PX 0.51418 23 3PY 0.17480 24 3PZ 0.16401 25 4XX -0.02441 26 4YY 0.00053 27 4ZZ 0.00005 28 4XY 0.00644 29 4XZ 0.00153 30 4YZ 0.01004 31 3 C 1S 1.99189 32 2S 0.71146 33 2PX 0.57134 34 2PY 0.71733 35 2PZ 0.75676 36 3S 0.49825 37 3PX 0.47023 38 3PY 0.20948 39 3PZ 0.18563 40 4XX -0.02462 41 4YY -0.00306 42 4ZZ -0.00175 43 4XY 0.00320 44 4XZ 0.00662 45 4YZ 0.01552 46 4 C 1S 1.99220 47 2S 0.70195 48 2PX 0.56414 49 2PY 0.73914 50 2PZ 0.73789 51 3S 0.57518 52 3PX 0.49087 53 3PY 0.15438 54 3PZ 0.16569 55 4XX -0.02167 56 4YY -0.00259 57 4ZZ -0.00162 58 4XY 0.00065 59 4XZ 0.00414 60 4YZ 0.00739 61 5 C 1S 1.99220 62 2S 0.70195 63 2PX 0.56414 64 2PY 0.73914 65 2PZ 0.73789 66 3S 0.57518 67 3PX 0.49087 68 3PY 0.15438 69 3PZ 0.16569 70 4XX -0.02167 71 4YY -0.00259 72 4ZZ -0.00162 73 4XY 0.00065 74 4XZ 0.00414 75 4YZ 0.00739 76 6 H 1S 0.54553 77 2S 0.46803 78 3PX 0.00301 79 3PY 0.00596 80 3PZ 0.00357 81 7 H 1S 0.54449 82 2S 0.46888 83 3PX 0.00364 84 3PY 0.00203 85 3PZ 0.00744 86 8 H 1S 0.54553 87 2S 0.46803 88 3PX 0.00301 89 3PY 0.00596 90 3PZ 0.00357 91 9 H 1S 0.54364 92 2S 0.48379 93 3PX 0.00327 94 3PY 0.00668 95 3PZ 0.00365 96 10 H 1S 0.52187 97 2S 0.69701 98 3PX 0.00090 99 3PY 0.00075 100 3PZ 0.00415 101 11 H 1S 0.54364 102 2S 0.48379 103 3PX 0.00327 104 3PY 0.00668 105 3PZ 0.00365 106 12 B 1S 1.99142 107 2S 0.52328 108 2PX 0.30110 109 2PY 0.63102 110 2PZ 0.59863 111 3S 0.36549 112 3PX 0.30465 113 3PY 0.17356 114 3PZ 0.13838 115 4XX -0.01500 116 4YY 0.01522 117 4ZZ 0.01806 118 4XY 0.00454 119 4XZ 0.00301 120 4YZ 0.01641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.860427 0.528387 -0.039742 -0.031099 0.574412 0.322494 2 C 0.528387 4.990314 0.528387 -0.037406 -0.037406 -0.070279 3 C -0.039742 0.528387 4.860427 0.574412 -0.031099 0.007308 4 C -0.031099 -0.037406 0.574412 4.812608 -0.011786 0.000212 5 C 0.574412 -0.037406 -0.031099 -0.011786 4.812608 -0.052680 6 H 0.322494 -0.070279 0.007308 0.000212 -0.052680 0.836431 7 H -0.054929 0.340044 -0.054929 0.006201 0.006201 -0.009969 8 H 0.007308 -0.070279 0.322494 -0.052680 0.000212 -0.000271 9 H 0.000827 0.008780 -0.043544 0.310661 0.003115 0.000018 10 H 0.001128 0.001589 0.001128 -0.026246 -0.026246 -0.000189 11 H -0.043544 0.008780 0.000827 0.003115 0.310661 -0.016107 12 B -0.017380 -0.078129 -0.017380 0.559742 0.559742 0.009123 7 8 9 10 11 12 1 C -0.054929 0.007308 0.000827 0.001128 -0.043544 -0.017380 2 C 0.340044 -0.070279 0.008780 0.001589 0.008780 -0.078129 3 C -0.054929 0.322494 -0.043544 0.001128 0.000827 -0.017380 4 C 0.006201 -0.052680 0.310661 -0.026246 0.003115 0.559742 5 C 0.006201 0.000212 0.003115 -0.026246 0.310661 0.559742 6 H -0.009969 -0.000271 0.000018 -0.000189 -0.016107 0.009123 7 H 0.803712 -0.009969 -0.000283 0.000012 -0.000283 0.000675 8 H -0.009969 0.836431 -0.016107 -0.000189 0.000018 0.009123 9 H -0.000283 -0.016107 0.840727 -0.002386 -0.000154 -0.060627 10 H 0.000012 -0.000189 -0.002386 0.957629 -0.002386 0.320828 11 H -0.000283 0.000018 -0.000154 -0.002386 0.840727 -0.060627 12 B 0.000675 0.009123 -0.060627 0.320828 -0.060627 3.844679 Mulliken charges: 1 1 C -0.108290 2 C -0.112783 3 C -0.108290 4 C -0.107735 5 C -0.107735 6 H -0.026093 7 H -0.026482 8 H -0.026093 9 H -0.041028 10 H -0.224673 11 H -0.041028 12 B -0.069770 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.134383 2 C -0.139265 3 C -0.134383 4 C -0.148763 5 C -0.148763 12 B -0.294443 Electronic spatial extent (au): = 498.8905 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.8455 Tot= 2.8455 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9731 YY= -43.8551 ZZ= -49.9593 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2894 YY= 1.4074 ZZ= -4.6968 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 28.3859 XYY= 0.0000 XXY= 0.0000 XXZ= 2.6205 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.6396 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.1655 YYYY= -364.7257 ZZZZ= -431.1271 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.9371 XXZZ= -73.2490 YYZZ= -124.8743 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.883720287457D+02 E-N=-8.921757914321D+02 KE= 2.169336368861D+02 Symmetry A1 KE= 1.339790498328D+02 Symmetry A2 KE= 2.150428886326D+00 Symmetry B1 KE= 3.751887963009D+00 Symmetry B2 KE= 7.705227020397D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -9.983693 15.881610 2 (B2)--O -9.983681 15.881909 3 (A1)--O -9.974438 15.881888 4 (A1)--O -9.945112 15.885277 5 (B2)--O -9.945100 15.882190 6 (A1)--O -6.473510 10.794164 7 (A1)--O -0.604371 1.482787 8 (B2)--O -0.519542 1.545492 9 (A1)--O -0.460827 1.456060 10 (B2)--O -0.366487 1.372261 11 (A1)--O -0.321693 1.195514 12 (A1)--O -0.289486 1.007685 13 (A1)--O -0.209362 1.125886 14 (B2)--O -0.203720 1.191610 15 (B2)--O -0.189948 1.356824 16 (A1)--O -0.168849 1.194384 17 (B1)--O -0.132094 0.906046 18 (A1)--O -0.091695 1.084270 19 (B2)--O -0.083749 1.295849 20 (A2)--O -0.034925 1.075214 21 (B1)--O 0.010945 0.969898 22 (A2)--V 0.214721 1.289223 23 (B1)--V 0.232487 1.099618 24 (A1)--V 0.268331 0.888363 25 (B2)--V 0.315179 0.947926 26 (A1)--V 0.335096 0.981603 27 (B2)--V 0.352884 1.100912 28 (A1)--V 0.357848 1.100426 29 (B1)--V 0.370253 1.382092 30 (A1)--V 0.410180 1.125470 31 (B2)--V 0.452205 0.955174 32 (A1)--V 0.489629 1.085576 33 (B2)--V 0.509223 1.512001 34 (A1)--V 0.516744 1.425006 35 (A1)--V 0.612088 1.544996 36 (B2)--V 0.617839 1.446960 37 (B1)--V 0.679229 1.651904 38 (A1)--V 0.690850 1.428427 39 (B2)--V 0.738063 1.921182 40 (B1)--V 0.760964 1.994123 41 (A1)--V 0.788314 1.970196 42 (A2)--V 0.802271 2.084138 43 (A1)--V 0.804199 2.149473 44 (B2)--V 0.817541 2.119839 45 (B2)--V 0.825917 2.289960 46 (A1)--V 0.837377 2.667418 47 (B1)--V 0.856131 2.206466 48 (A2)--V 0.868630 2.260717 49 (B1)--V 0.936997 2.300766 50 (A1)--V 0.989311 2.232090 51 (B2)--V 1.006237 2.606013 52 (A1)--V 1.011658 2.496333 53 (B2)--V 1.032364 2.519729 54 (A1)--V 1.034801 2.496512 55 (A1)--V 1.056004 2.570130 56 (A1)--V 1.113522 2.435464 57 (B2)--V 1.134125 2.828482 58 (B2)--V 1.163345 2.259015 59 (A1)--V 1.188202 2.367782 60 (A1)--V 1.266277 2.038036 61 (B2)--V 1.282793 2.041610 62 (B2)--V 1.306476 2.270050 63 (A1)--V 1.394406 2.305656 64 (A2)--V 1.397468 2.146157 65 (B1)--V 1.409136 2.067972 66 (A1)--V 1.488276 2.376435 67 (B1)--V 1.559730 2.400135 68 (A2)--V 1.583206 2.453170 69 (B2)--V 1.617839 2.466780 70 (A2)--V 1.622276 2.488413 71 (B1)--V 1.637270 2.536526 72 (A1)--V 1.755727 2.534559 73 (B2)--V 1.846528 2.881371 74 (A1)--V 1.868329 2.740664 75 (A1)--V 2.004113 3.012145 76 (A1)--V 2.069906 3.104554 77 (B2)--V 2.072541 3.203674 78 (B1)--V 2.089771 2.872189 79 (B2)--V 2.116613 3.220034 80 (A2)--V 2.117583 2.876555 81 (A1)--V 2.152663 3.228545 82 (A1)--V 2.186105 3.296766 83 (B1)--V 2.203947 2.970412 84 (B2)--V 2.281864 3.355280 85 (A2)--V 2.363431 3.298115 86 (A1)--V 2.456280 3.442368 87 (B2)--V 2.481795 3.438569 88 (B1)--V 2.503540 3.432205 89 (A1)--V 2.520489 3.565100 90 (B1)--V 2.530127 3.130167 91 (B2)--V 2.536533 3.482564 92 (B1)--V 2.587962 3.342064 93 (B2)--V 2.591885 3.315401 94 (A2)--V 2.603335 3.310569 95 (A1)--V 2.666476 3.945655 96 (B2)--V 2.668492 3.774701 97 (A1)--V 2.676803 3.775401 98 (B1)--V 2.739074 3.473966 99 (B2)--V 2.748373 3.775517 100 (A2)--V 2.779156 3.589759 101 (A2)--V 2.810205 3.812650 102 (A1)--V 2.880851 3.957072 103 (B1)--V 2.919796 3.747138 104 (B2)--V 2.931055 4.242898 105 (B2)--V 3.133260 4.236056 106 (A1)--V 3.194725 4.507526 107 (A1)--V 3.242005 4.699248 108 (A1)--V 3.316880 4.544097 109 (B2)--V 3.414957 4.723858 110 (A1)--V 3.422562 4.843688 111 (B2)--V 3.508846 4.934474 112 (A1)--V 3.620222 5.378376 113 (B2)--V 3.662803 5.261531 114 (A1)--V 3.868150 7.271269 115 (A1)--V 4.075544 6.016470 116 (A1)--V 4.383851 10.062379 117 (B2)--V 4.417081 10.158628 118 (A1)--V 4.611034 10.126473 119 (B2)--V 4.681633 9.930517 120 (A1)--V 4.951351 10.037992 Total kinetic energy from orbitals= 2.169336368861D+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 6-31g C2v Energy 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 -9.83434 2 C 1 S Val( 2S) 0.94977 0.04281 3 C 1 S Ryd( 3S) 0.00058 1.38072 4 C 1 S Ryd( 4S) 0.00004 4.23446 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) 1.12958 0.16054 8 C 1 py Ryd( 3p) 0.00524 1.14851 9 C 1 pz Val( 2p) 1.11630 0.16484 10 C 1 pz Ryd( 3p) 0.00454 1.01549 11 C 1 dxy Ryd( 3d) 0.00029 2.11517 12 C 1 dxz Ryd( 3d) 0.00065 2.14750 13 C 1 dyz Ryd( 3d) 0.00097 2.76986 14 C 1 dx2y2 Ryd( 3d) 0.00044 2.56112 15 C 1 dz2 Ryd( 3d) 0.00046 2.64604 16 C 2 S Cor( 1S) 1.99907 -9.82776 17 C 2 S Val( 2S) 0.94718 0.04236 18 C 2 S Ryd( 3S) 0.00059 1.30887 19 C 2 S Ryd( 4S) 0.00004 4.34110 20 C 2 px Val( 2p) 1.14603 0.09998 21 C 2 px Ryd( 3p) 0.00209 0.81846 22 C 2 py Val( 2p) 1.07118 0.16908 23 C 2 py Ryd( 3p) 0.00441 0.88739 24 C 2 pz Val( 2p) 1.16272 0.15613 25 C 2 pz Ryd( 3p) 0.00431 1.31019 26 C 2 dxy Ryd( 3d) 0.00052 2.15627 27 C 2 dxz Ryd( 3d) 0.00016 2.11173 28 C 2 dyz Ryd( 3d) 0.00057 2.64932 29 C 2 dx2y2 Ryd( 3d) 0.00039 2.59854 30 C 2 dz2 Ryd( 3d) 0.00075 2.71931 31 C 3 S Cor( 1S) 1.99910 -9.83434 32 C 3 S Val( 2S) 0.94977 0.04281 33 C 3 S Ryd( 3S) 0.00058 1.38072 34 C 3 S Ryd( 4S) 0.00004 4.23446 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) 1.12958 0.16054 38 C 3 py Ryd( 3p) 0.00524 1.14851 39 C 3 pz Val( 2p) 1.11630 0.16484 40 C 3 pz Ryd( 3p) 0.00454 1.01549 41 C 3 dxy Ryd( 3d) 0.00029 2.11517 42 C 3 dxz Ryd( 3d) 0.00065 2.14750 43 C 3 dyz Ryd( 3d) 0.00097 2.76986 44 C 3 dx2y2 Ryd( 3d) 0.00044 2.56112 45 C 3 dz2 Ryd( 3d) 0.00046 2.64604 46 C 4 S Cor( 1S) 1.99901 -9.79382 47 C 4 S Val( 2S) 1.04969 0.00471 48 C 4 S Ryd( 3S) 0.00099 1.34718 49 C 4 S Ryd( 4S) 0.00002 4.55835 50 C 4 px Val( 2p) 1.09417 0.11695 51 C 4 px Ryd( 3p) 0.00078 0.85681 52 C 4 py Val( 2p) 1.28828 0.13840 53 C 4 py Ryd( 3p) 0.00476 1.33840 54 C 4 pz Val( 2p) 1.14511 0.16502 55 C 4 pz Ryd( 3p) 0.00335 1.00761 56 C 4 dxy Ryd( 3d) 0.00006 2.13385 57 C 4 dxz Ryd( 3d) 0.00039 2.16640 58 C 4 dyz Ryd( 3d) 0.00038 2.68994 59 C 4 dx2y2 Ryd( 3d) 0.00046 2.58927 60 C 4 dz2 Ryd( 3d) 0.00060 2.69291 61 C 5 S Cor( 1S) 1.99901 -9.79382 62 C 5 S Val( 2S) 1.04969 0.00471 63 C 5 S Ryd( 3S) 0.00099 1.34718 64 C 5 S Ryd( 4S) 0.00002 4.55835 65 C 5 px Val( 2p) 1.09417 0.11695 66 C 5 px Ryd( 3p) 0.00078 0.85681 67 C 5 py Val( 2p) 1.28828 0.13840 68 C 5 py Ryd( 3p) 0.00476 1.33840 69 C 5 pz Val( 2p) 1.14511 0.16502 70 C 5 pz Ryd( 3p) 0.00335 1.00761 71 C 5 dxy Ryd( 3d) 0.00006 2.13385 72 C 5 dxz Ryd( 3d) 0.00039 2.16640 73 C 5 dyz Ryd( 3d) 0.00038 2.68994 74 C 5 dx2y2 Ryd( 3d) 0.00046 2.58927 75 C 5 dz2 Ryd( 3d) 0.00060 2.69291 76 H 6 S Val( 1S) 0.81838 0.24457 77 H 6 S Ryd( 2S) 0.00197 0.76095 78 H 6 px Ryd( 2p) 0.00017 2.41159 79 H 6 py Ryd( 2p) 0.00033 3.04813 80 H 6 pz Ryd( 2p) 0.00017 2.85328 81 H 7 S Val( 1S) 0.81226 0.24700 82 H 7 S Ryd( 2S) 0.00130 0.75043 83 H 7 px Ryd( 2p) 0.00021 2.41610 84 H 7 py Ryd( 2p) 0.00008 2.71356 85 H 7 pz Ryd( 2p) 0.00040 3.19850 86 H 8 S Val( 1S) 0.81838 0.24457 87 H 8 S Ryd( 2S) 0.00197 0.76095 88 H 8 px Ryd( 2p) 0.00017 2.41159 89 H 8 py Ryd( 2p) 0.00033 3.04813 90 H 8 pz Ryd( 2p) 0.00017 2.85328 91 H 9 S Val( 1S) 0.81397 0.26586 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) 0.00037 3.11525 95 H 9 pz Ryd( 2p) 0.00020 2.75419 96 H 10 S Val( 1S) 1.09596 0.20760 97 H 10 S Ryd( 2S) 0.00012 0.93803 98 H 10 px Ryd( 2p) 0.00004 2.43480 99 H 10 py Ryd( 2p) 0.00001 2.60788 100 H 10 pz Ryd( 2p) 0.00037 3.12611 101 H 11 S Val( 1S) 0.81397 0.26586 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) 0.00037 3.11525 105 H 11 pz Ryd( 2p) 0.00020 2.75419 106 B 12 S Cor( 1S) 1.99906 -6.36926 107 B 12 S Val( 2S) 0.67848 0.28699 108 B 12 S Ryd( 3S) 0.00039 1.20970 109 B 12 S Ryd( 4S) 0.00020 3.14305 110 B 12 px Val( 2p) 0.57054 0.23025 111 B 12 px Ryd( 3p) 0.00183 0.68199 112 B 12 py Val( 2p) 0.69904 0.36600 113 B 12 py Ryd( 3p) 0.00376 0.66673 114 B 12 pz Val( 2p) 0.83941 0.39680 115 B 12 pz Ryd( 3p) 0.00308 0.81573 116 B 12 dxy Ryd( 3d) 0.00022 1.75806 117 B 12 dxz Ryd( 3d) 0.00026 1.72017 118 B 12 dyz Ryd( 3d) 0.00082 2.22913 119 B 12 dx2y2 Ryd( 3d) 0.00036 2.08217 120 B 12 dz2 Ryd( 3d) 0.00067 2.32023 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 -0.34002 1.99907 4.32711 0.01384 6.34002 C 3 -0.25033 1.99910 4.23710 0.01413 6.25033 C 4 -0.58805 1.99901 4.57726 0.01178 6.58805 C 5 -0.58805 1.99901 4.57726 0.01178 6.58805 H 6 0.17899 0.00000 0.81838 0.00263 0.82101 H 7 0.18574 0.00000 0.81226 0.00199 0.81426 H 8 0.17899 0.00000 0.81838 0.00263 0.82101 H 9 0.18385 0.00000 0.81397 0.00218 0.81615 H 10 -0.09650 0.00000 1.09596 0.00054 1.09650 H 11 0.18385 0.00000 0.81397 0.00218 0.81615 B 12 0.20186 1.99906 2.78748 0.01160 4.79814 ======================================================================= * 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 39.10626 2.89374 6 12 0 3 3 3 0.49 2(2) 1.90 39.10626 2.89374 6 12 0 3 3 3 0.49 3(1) 1.80 39.10626 2.89374 6 12 0 3 3 3 0.49 4(2) 1.80 39.10626 2.89374 6 12 0 3 3 3 0.49 5(1) 1.70 40.45458 1.54542 6 14 0 1 1 3 0.40 6(2) 1.70 40.37209 1.62791 6 14 0 1 1 3 0.49 7(3) 1.70 40.37209 1.62791 6 14 0 1 1 3 0.49 8(4) 1.70 40.45458 1.54542 6 14 0 1 1 3 0.40 9(1) 1.60 40.45458 1.54542 6 14 0 1 1 3 0.40 10(2) 1.60 40.37209 1.62791 6 14 0 1 1 3 0.49 11(3) 1.60 40.37209 1.62791 6 14 0 1 1 3 0.49 12(4) 1.60 40.45458 1.54542 6 14 0 1 1 3 0.40 13(1) 1.50 40.45458 1.54542 6 14 0 1 1 3 0.40 14(2) 1.50 40.37209 1.62791 6 14 0 1 1 3 0.49 15(3) 1.50 40.37209 1.62791 6 14 0 1 1 3 0.49 16(4) 1.50 40.45458 1.54542 6 14 0 1 1 3 0.40 17(1) 1.70 40.45458 1.54542 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 40.45458 ( 96.320% of 42) ----------------------------------------------------- Valence non-Lewis 1.48620 ( 3.539% of 42) Rydberg non-Lewis 0.05922 ( 0.141% of 42) ================== ============================ Total non-Lewis 1.54542 ( 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( 64.43%)d 0.00( 0.04%) -0.0001 0.5960 -0.0075 0.0006 0.0000 0.0000 -0.6872 -0.0034 0.4135 0.0325 0.0000 0.0000 -0.0146 -0.0133 -0.0016 ( 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 0.7062 0.0327 -0.3754 0.0141 0.0000 0.0000 -0.0137 -0.0131 -0.0014 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 0.0575 0.0311 -0.7869 -0.0164 0.0000 0.0000 -0.0020 -0.0010 0.0179 ( 49.23%) 0.7017* C 5 s( 32.51%)p 2.08( 67.45%)d 0.00( 0.05%) 0.0000 0.5698 -0.0200 0.0010 0.0000 0.0000 -0.0028 0.0270 0.8201 0.0353 0.0000 0.0000 0.0006 -0.0020 0.0212 3. (1.76875) 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%) 0.7202* 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 0.0000 0.0000 -0.0016 0.0185 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 0.0000 0.0000 0.7230 -0.0089 0.4562 -0.0100 0.0000 0.0000 0.0177 -0.0131 -0.0005 ( 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. (1.97969) 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 -0.7062 -0.0327 -0.3754 0.0141 0.0000 0.0000 0.0137 -0.0131 -0.0014 ( 49.96%) 0.7068* C 3 s( 35.53%)p 1.81( 64.43%)d 0.00( 0.04%) -0.0001 0.5960 -0.0075 0.0006 0.0000 0.0000 0.6872 0.0034 0.4135 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( 28.24%)p 2.54( 71.72%)d 0.00( 0.04%) -0.0004 0.5313 0.0116 -0.0020 0.0000 0.0000 0.0000 0.0000 0.8468 -0.0076 0.0000 0.0000 0.0000 -0.0006 0.0210 ( 40.56%) 0.6368* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0011 0.0000 0.0000 -0.0217 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 -0.0575 -0.0311 -0.7869 -0.0164 0.0000 0.0000 0.0020 -0.0010 0.0179 ( 49.23%) 0.7017* C 4 s( 32.51%)p 2.08( 67.45%)d 0.00( 0.05%) 0.0000 0.5698 -0.0200 0.0010 0.0000 0.0000 0.0028 -0.0270 0.8201 0.0353 0.0000 0.0000 -0.0006 -0.0020 0.0212 8. (1.76875) 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%) 0.7202* 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 0.0000 0.0000 0.0016 0.0185 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 0.0000 0.0000 0.7230 -0.0089 -0.4562 0.0100 0.0000 0.0000 0.0177 0.0131 0.0005 ( 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. (1.98422) 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 0.0000 0.0000 0.7905 -0.0002 0.3470 0.0088 0.0000 0.0000 -0.0111 0.0178 0.0070 ( 40.59%) 0.6371* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0005 0.0000 -0.0191 -0.0100 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 0.6117 -0.0293 -0.4525 -0.0090 0.0000 0.0000 -0.0059 -0.0070 -0.0007 ( 33.30%) 0.5771* B 12 s( 33.40%)p 1.99( 66.53%)d 0.00( 0.08%) 0.0000 0.5779 -0.0059 0.0048 0.0000 0.0000 -0.7056 -0.0393 0.4071 -0.0096 0.0000 0.0000 -0.0230 -0.0156 -0.0005 12. (1.98422) 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 0.0000 0.0000 -0.7905 0.0002 0.3470 0.0088 0.0000 0.0000 0.0111 0.0178 0.0070 ( 40.59%) 0.6371* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0005 0.0000 0.0191 -0.0100 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 0.6117 -0.0293 0.4525 0.0090 0.0000 0.0000 -0.0059 0.0070 0.0007 ( 33.30%) 0.5771* B 12 s( 33.40%)p 1.99( 66.53%)d 0.00( 0.08%) 0.0000 -0.5779 0.0059 -0.0048 0.0000 0.0000 -0.7056 -0.0393 -0.4071 0.0096 0.0000 0.0000 -0.0230 0.0156 0.0005 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 0.0000 0.0180 ( 44.91%) 0.6702* B 12 s( 33.17%)p 2.01( 66.78%)d 0.00( 0.06%) -0.0005 0.5758 0.0069 -0.0060 0.0000 0.0000 0.0000 0.0000 -0.8172 0.0016 0.0000 0.0000 0.0000 0.0016 0.0237 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 -0.0003 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 0.0003 0.0000 -0.0002 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 0.0000 0.0000 -0.0004 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 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0088 0.0000 0.0000 0.0000 22. (0.57241) 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 0.0000 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( 8.05%) 0.0000 0.0120 -0.0070 -0.0079 0.0000 0.0000 -0.0191 -0.8879 -0.0212 -0.3606 0.0000 0.0000 0.2690 -0.0752 -0.0500 24. (0.00313) RY*( 2) C 1 s( 0.18%)p99.99( 97.82%)d11.38( 2.01%) 0.0000 0.0009 0.0408 -0.0098 0.0000 0.0000 0.0252 -0.3690 -0.0292 0.9168 0.0000 0.0000 0.0512 0.0682 0.1132 25. (0.00098) RY*( 3) C 1 s( 0.00%)p 1.00( 2.51%)d38.82( 97.49%) 0.0000 0.0000 0.0000 0.0000 0.0166 0.1576 0.0000 0.0000 0.0000 0.0000 -0.4825 0.8614 0.0000 0.0000 0.0000 26. (0.00045) RY*( 4) C 1 s( 0.00%)p 1.00( 87.11%)d 0.15( 12.89%) 0.0000 0.0000 0.0000 0.0000 0.0143 0.9332 0.0000 0.0000 0.0000 0.0000 -0.2120 -0.2898 0.0000 0.0000 0.0000 27. (0.00030) RY*( 5) C 1 s( 86.27%)p 0.01( 1.01%)d 0.15( 12.72%) 0.0000 0.0021 0.9226 0.1071 0.0000 0.0000 -0.0215 0.0856 -0.0025 -0.0485 0.0000 0.0000 0.3035 0.1232 0.1412 28. (0.00013) RY*( 6) C 1 s( 11.09%)p 0.19( 2.09%)d 7.83( 86.82%) 0.0000 0.0034 0.3303 0.0427 0.0000 0.0000 0.0101 -0.1203 -0.0206 0.0766 0.0000 0.0000 -0.5094 -0.3308 -0.7066 29. (0.00005) RY*( 7) C 1 s( 64.79%)p 0.00( 0.02%)d 0.54( 35.19%) 30. (0.00001) RY*( 8) C 1 s( 12.72%)p 0.40( 5.05%)d 6.47( 82.24%) 31. (0.00001) RY*( 9) C 1 s( 24.95%)p 0.09( 2.19%)d 2.92( 72.85%) 32. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 10.41%)d 8.60( 89.59%) 33. (0.00435) RY*( 1) C 2 s( 0.02%)p99.99( 93.02%)d99.99( 6.97%) 0.0000 0.0118 -0.0027 0.0033 0.0000 0.0000 0.0000 0.0000 -0.0219 -0.9642 0.0000 0.0000 0.0000 0.1018 0.2435 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 0.9880 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( 93.96%)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 0.0000 -0.2457 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( 98.75%)p 0.00( 0.10%)d 0.01( 1.15%) 0.0000 0.0014 0.9864 0.1203 0.0000 0.0000 0.0000 0.0000 -0.0165 0.0268 0.0000 0.0000 0.0000 0.0209 0.1052 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 0.0261 -0.1477 0.0000 0.0000 0.0000 0.0000 0.9887 0.0000 0.0000 39. (0.00005) RY*( 7) C 2 s( 58.54%)p 0.00( 0.07%)d 0.71( 41.39%) 40. (0.00001) RY*( 8) C 2 s( 39.84%)p 0.02( 0.62%)d 1.49( 59.54%) 41. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 6.05%)d15.54( 93.95%) 42. (0.00001) RY*(10) C 2 s( 2.89%)p 2.16( 6.24%)d31.48( 90.87%) 43. (0.00520) RY*( 1) C 3 s( 0.03%)p99.99( 91.92%)d99.99( 8.05%) 0.0000 0.0120 -0.0070 -0.0079 0.0000 0.0000 0.0191 0.8879 -0.0212 -0.3606 0.0000 0.0000 -0.2690 -0.0752 -0.0500 44. (0.00313) RY*( 2) C 3 s( 0.18%)p99.99( 97.82%)d11.38( 2.01%) 0.0000 0.0009 0.0408 -0.0098 0.0000 0.0000 -0.0252 0.3690 -0.0292 0.9168 0.0000 0.0000 -0.0512 0.0682 0.1132 45. (0.00098) RY*( 3) C 3 s( 0.00%)p 1.00( 2.51%)d38.82( 97.49%) 0.0000 0.0000 0.0000 0.0000 0.0166 0.1576 0.0000 0.0000 0.0000 0.0000 0.4825 0.8614 0.0000 0.0000 0.0000 46. (0.00045) RY*( 4) C 3 s( 0.00%)p 1.00( 87.11%)d 0.15( 12.89%) 0.0000 0.0000 0.0000 0.0000 0.0143 0.9332 0.0000 0.0000 0.0000 0.0000 0.2120 -0.2898 0.0000 0.0000 0.0000 47. (0.00030) RY*( 5) C 3 s( 86.27%)p 0.01( 1.01%)d 0.15( 12.72%) 0.0000 0.0021 0.9226 0.1071 0.0000 0.0000 0.0215 -0.0856 -0.0025 -0.0485 0.0000 0.0000 -0.3035 0.1232 0.1412 48. (0.00013) RY*( 6) C 3 s( 11.09%)p 0.19( 2.09%)d 7.83( 86.82%) 0.0000 0.0034 0.3303 0.0427 0.0000 0.0000 -0.0101 0.1203 -0.0206 0.0766 0.0000 0.0000 0.5094 -0.3308 -0.7066 49. (0.00005) RY*( 7) C 3 s( 64.79%)p 0.00( 0.02%)d 0.54( 35.19%) 50. (0.00001) RY*( 8) C 3 s( 12.72%)p 0.40( 5.05%)d 6.47( 82.24%) 51. (0.00001) RY*( 9) C 3 s( 24.95%)p 0.09( 2.19%)d 2.92( 72.85%) 52. (0.00000) RY*(10) C 3 s( 0.00%)p 1.00( 10.41%)d 8.60( 89.59%) 53. (0.00345) RY*( 1) C 4 s( 0.47%)p99.99( 94.05%)d11.55( 5.48%) 0.0000 -0.0331 0.0603 0.0029 0.0000 0.0000 -0.0221 -0.9659 -0.0123 0.0834 0.0000 0.0000 -0.2204 0.0522 0.0587 54. (0.00206) RY*( 2) C 4 s( 1.84%)p51.82( 95.26%)d 1.58( 2.90%) 0.0000 0.0086 0.1319 -0.0302 0.0000 0.0000 -0.0033 -0.0502 0.0342 -0.9741 0.0000 0.0000 -0.0599 0.0842 0.1354 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 -0.1117 0.5352 0.0000 0.0000 0.0000 56. (0.00017) RY*( 4) C 4 s( 88.54%)p 0.01( 0.65%)d 0.12( 10.81%) 0.0000 0.0008 0.9311 -0.1358 0.0000 0.0000 -0.0073 0.0032 0.0233 0.0768 0.0000 0.0000 0.1678 -0.2188 -0.1791 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%)d94.78( 97.47%) 59. (0.00001) RY*( 7) C 4 s( 3.50%)p 0.32( 1.13%)d27.24( 95.37%) 60. (0.00001) RY*( 8) C 4 s( 4.94%)p 1.49( 7.38%)d17.74( 87.68%) 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( 99.76%)p 0.00( 0.04%)d 0.00( 0.19%) 63. (0.00345) RY*( 1) C 5 s( 0.47%)p99.99( 94.05%)d11.55( 5.48%) 0.0000 -0.0331 0.0603 0.0029 0.0000 0.0000 0.0221 0.9659 -0.0123 0.0834 0.0000 0.0000 0.2204 0.0522 0.0587 64. (0.00206) RY*( 2) C 5 s( 1.84%)p51.82( 95.26%)d 1.58( 2.90%) 0.0000 0.0086 0.1319 -0.0302 0.0000 0.0000 0.0033 0.0502 0.0342 -0.9741 0.0000 0.0000 0.0599 0.0842 0.1354 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 0.1117 0.5352 0.0000 0.0000 0.0000 66. (0.00017) RY*( 4) C 5 s( 88.54%)p 0.01( 0.65%)d 0.12( 10.81%) 0.0000 0.0008 0.9311 -0.1358 0.0000 0.0000 0.0073 -0.0032 0.0233 0.0768 0.0000 0.0000 -0.1678 -0.2188 -0.1791 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%)d94.78( 97.47%) 69. (0.00001) RY*( 7) C 5 s( 3.50%)p 0.32( 1.13%)d27.24( 95.37%) 70. (0.00001) RY*( 8) C 5 s( 4.94%)p 1.49( 7.38%)d17.74( 87.68%) 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( 99.76%)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 -0.0035 -0.0149 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%)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 0.0000 -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 0.0035 -0.0149 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%)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 0.0794 -0.0321 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( 0.45%)p99.99( 99.55%) 0.0006 0.0668 0.0000 -0.4857 0.8716 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 0.0000 0.0000 0.0311 90. (0.00004) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 91. (0.00001) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 92. (0.00001) RY*( 4) H 10 s( 0.13%)p99.99( 99.87%) 93. (0.00144) RY*( 1) H 11 s( 99.27%)p 0.01( 0.73%) -0.0017 0.9963 0.0000 -0.0794 -0.0321 94. (0.00019) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 95. (0.00016) RY*( 3) H 11 s( 0.45%)p99.99( 99.55%) 0.0006 0.0668 0.0000 0.4857 0.8716 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( 90.56%)d 1.84( 6.11%) 0.0000 -0.0078 0.1737 0.0553 0.0000 0.0000 0.0000 0.0000 -0.0132 -0.9515 0.0000 0.0000 0.0000 -0.0898 -0.2303 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 -0.0536 0.9968 0.0000 0.0000 0.0000 0.0000 -0.0599 0.0000 0.0000 99. (0.00025) RY*( 3) B 12 s( 93.38%)p 0.02( 1.65%)d 0.05( 4.97%) 0.0000 0.0027 0.9121 0.3191 0.0000 0.0000 0.0000 0.0000 0.0132 0.1278 0.0000 0.0000 0.0000 0.1152 0.1908 100. (0.00022) RY*( 4) B 12 s( 0.00%)p 1.00( 85.74%)d 0.17( 14.26%) 0.0000 0.0000 0.0000 0.0000 0.0421 0.9250 0.0000 0.0000 0.0000 0.0000 0.0000 0.3777 0.0000 0.0000 0.0000 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 1.0000 0.0000 0.0000 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 -0.3179 0.9165 0.0000 0.0000 0.0000 0.0000 -0.0113 0.0103 0.0000 0.0000 0.0000 0.1985 -0.1388 103. (0.00008) RY*( 7) B 12 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 104. (0.00001) RY*( 8) B 12 s( 4.91%)p 0.25( 1.24%)d19.12( 93.85%) 105. (0.00001) RY*( 9) B 12 s( 4.31%)p 1.53( 6.59%)d20.69( 89.10%) 106. (0.00000) RY*(10) B 12 s( 0.00%)p 1.00( 14.30%)d 5.99( 85.70%) 107. (0.01838) BD*( 1) C 1 - C 2 ( 50.04%) 0.7074* C 1 s( 35.53%)p 1.81( 64.43%)d 0.00( 0.04%) -0.0001 0.5960 -0.0075 0.0006 0.0000 0.0000 -0.6872 -0.0034 0.4135 0.0325 0.0000 0.0000 -0.0146 -0.0133 -0.0016 ( 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 0.7062 0.0327 -0.3754 0.0141 0.0000 0.0000 -0.0137 -0.0131 -0.0014 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 -0.0575 -0.0311 0.7869 0.0164 0.0000 0.0000 0.0020 0.0010 -0.0179 ( 50.77%) -0.7125* C 5 s( 32.51%)p 2.08( 67.45%)d 0.00( 0.05%) 0.0000 -0.5698 0.0200 -0.0010 0.0000 0.0000 0.0028 -0.0270 -0.8201 -0.0353 0.0000 0.0000 -0.0006 0.0020 -0.0212 109. (0.36758) 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 0.0000 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( 26.85%)p 2.72( 73.10%)d 0.00( 0.05%) 0.0003 -0.5180 -0.0134 0.0012 0.0000 0.0000 -0.7230 0.0089 -0.4562 0.0100 0.0000 0.0000 -0.0177 0.0131 0.0005 ( 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( 35.87%)p 1.79( 64.10%)d 0.00( 0.04%) 0.0001 -0.5989 0.0072 -0.0010 0.0000 0.0000 0.7062 0.0327 0.3754 -0.0141 0.0000 0.0000 -0.0137 0.0131 0.0014 ( 50.04%) -0.7074* C 3 s( 35.53%)p 1.81( 64.43%)d 0.00( 0.04%) 0.0001 -0.5960 0.0075 -0.0006 0.0000 0.0000 -0.6872 -0.0034 -0.4135 -0.0325 0.0000 0.0000 -0.0146 0.0133 0.0016 112. (0.01273) BD*( 1) C 2 - H 7 ( 40.56%) 0.6368* C 2 s( 28.24%)p 2.54( 71.72%)d 0.00( 0.04%) 0.0004 -0.5313 -0.0116 0.0020 0.0000 0.0000 0.0000 0.0000 -0.8468 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. (0.01821) 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 0.0575 0.0311 0.7869 0.0164 0.0000 0.0000 -0.0020 0.0010 -0.0179 ( 50.77%) -0.7125* C 4 s( 32.51%)p 2.08( 67.45%)d 0.00( 0.05%) 0.0000 -0.5698 0.0200 -0.0010 0.0000 0.0000 -0.0028 0.0270 -0.8201 -0.0353 0.0000 0.0000 0.0006 0.0020 -0.0212 114. (0.36758) 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 0.0000 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( 26.85%)p 2.72( 73.10%)d 0.00( 0.05%) -0.0003 0.5180 0.0134 -0.0012 0.0000 0.0000 -0.7230 0.0089 0.4562 -0.0100 0.0000 0.0000 -0.0177 -0.0131 -0.0005 ( 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 ( 40.59%) 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 0.0000 0.0000 -0.7905 0.0002 -0.3470 -0.0088 0.0000 0.0000 0.0111 -0.0178 -0.0070 ( 59.41%) -0.7708* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0005 0.0000 0.0191 0.0100 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 -0.6117 0.0293 0.4525 0.0090 0.0000 0.0000 0.0059 0.0070 0.0007 ( 66.70%) -0.8167* B 12 s( 33.40%)p 1.99( 66.53%)d 0.00( 0.08%) 0.0000 -0.5779 0.0059 -0.0048 0.0000 0.0000 0.7056 0.0393 -0.4071 0.0096 0.0000 0.0000 0.0230 0.0156 0.0005 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 0.0000 0.0000 0.7905 -0.0002 -0.3470 -0.0088 0.0000 0.0000 -0.0111 -0.0178 -0.0070 ( 59.41%) -0.7708* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0005 0.0000 -0.0191 0.0100 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 -0.6117 0.0293 -0.4525 -0.0090 0.0000 0.0000 0.0059 -0.0070 -0.0007 ( 66.70%) -0.8167* B 12 s( 33.40%)p 1.99( 66.53%)d 0.00( 0.08%) 0.0000 0.5779 -0.0059 0.0048 0.0000 0.0000 0.7056 0.0393 0.4071 -0.0096 0.0000 0.0000 0.0230 -0.0156 -0.0005 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 0.0000 -0.0180 ( 55.09%) -0.7422* B 12 s( 33.17%)p 2.01( 66.78%)d 0.00( 0.06%) 0.0005 -0.5758 -0.0069 0.0060 0.0000 0.0000 0.0000 0.0000 0.8172 -0.0016 0.0000 0.0000 0.0000 -0.0016 -0.0237 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 57.1 270.0 3.1 116.1 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 3 119.8 270.0 116.1 270.0 3.7 57.1 90.0 3.1 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 12 122.4 90.0 128.4 90.0 5.9 61.9 270.0 4.4 13. BD ( 1) C 5 - B 12 122.4 270.0 128.4 270.0 5.9 61.9 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 5 177.6 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 2.90 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 37.19 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 2.90 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 37.19 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 1.32 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 1.32 0.86 0.040 21. LP ( 1) C 2 /109. BD*( 2) C 1 - C 5 71.55 0.15 0.107 21. LP ( 1) C 2 /114. BD*( 2) C 3 - C 4 71.55 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 5 174.20 0.02 0.086 22. LP*( 1) B 12 /114. BD*( 2) C 3 - C 4 174.20 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 -0.46986 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 -0.46502 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 1.76875 -0.02908 21(v),22(v),35(v),100(v) 109(g) 4. BD ( 1) C 1 - H 6 1.98568 -0.31398 111(v),119(v),33(v),63(v) 108(g) 5. BD ( 1) C 2 - C 3 1.97969 -0.46986 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 -0.31756 108(v),113(v),23(v),43(v) 107(g),111(g) 7. BD ( 1) C 3 - C 4 1.98271 -0.46502 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 1.76875 -0.02908 21(v),22(v),35(v),100(v) 114(g) 9. BD ( 1) C 3 - H 8 1.98568 -0.31398 107(v),117(v),33(v),53(v) 113(g) 10. BD ( 1) C 4 - H 9 1.98422 -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 1.98422 -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 -0.17257 108(v),113(v),53(v),63(v) 15. CR ( 1) C 1 1.99910 -9.83477 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 -9.83477 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 -6.36952 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 0.57241 0.22263 109(v),114(v),100(g),57(v) 67(v) 23. RY*( 1) C 1 0.00520 1.41844 24. RY*( 2) C 1 0.00313 0.93070 25. RY*( 3) C 1 0.00098 2.12604 26. RY*( 4) C 1 0.00045 0.96177 27. RY*( 5) C 1 0.00030 1.40690 28. RY*( 6) C 1 0.00013 2.44285 29. RY*( 7) C 1 0.00005 3.88112 30. RY*( 8) C 1 0.00001 2.73461 31. RY*( 9) C 1 0.00001 2.92244 32. RY*( 10) C 1 0.00000 1.99297 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 0.88076 36. RY*( 4) C 2 0.00052 2.15627 37. RY*( 5) C 2 0.00036 1.23337 38. RY*( 6) C 2 0.00012 2.60830 39. RY*( 7) C 2 0.00005 3.76116 40. RY*( 8) C 2 0.00001 3.23256 41. RY*( 9) C 2 0.00000 2.05252 42. RY*( 10) C 2 0.00001 2.59333 43. RY*( 1) C 3 0.00520 1.41844 44. RY*( 2) C 3 0.00313 0.93070 45. RY*( 3) C 3 0.00098 2.12604 46. RY*( 4) C 3 0.00045 0.96177 47. RY*( 5) C 3 0.00030 1.40690 48. RY*( 6) C 3 0.00013 2.44285 49. RY*( 7) C 3 0.00005 3.88112 50. RY*( 8) C 3 0.00001 2.73461 51. RY*( 9) C 3 0.00001 2.92244 52. RY*( 10) C 3 0.00000 1.99297 53. RY*( 1) C 4 0.00345 1.46842 54. RY*( 2) C 4 0.00206 1.07525 55. RY*( 3) C 4 0.00089 1.23459 56. RY*( 4) C 4 0.00017 1.62225 57. RY*( 5) C 4 0.00006 1.93688 58. RY*( 6) C 4 0.00006 2.61661 59. RY*( 7) C 4 0.00001 2.42450 60. RY*( 8) C 4 0.00001 2.53970 61. RY*( 9) C 4 0.00000 1.98558 62. RY*( 10) C 4 0.00001 4.46453 63. RY*( 1) C 5 0.00345 1.46842 64. RY*( 2) C 5 0.00206 1.07525 65. RY*( 3) C 5 0.00089 1.23459 66. RY*( 4) C 5 0.00017 1.62225 67. RY*( 5) C 5 0.00006 1.93688 68. RY*( 6) C 5 0.00006 2.61661 69. RY*( 7) C 5 0.00001 2.42450 70. RY*( 8) C 5 0.00001 2.53970 71. RY*( 9) C 5 0.00000 1.98558 72. RY*( 10) C 5 0.00001 4.46453 73. RY*( 1) H 6 0.00198 0.76309 74. RY*( 2) H 6 0.00017 2.41159 75. RY*( 3) H 6 0.00007 2.71220 76. RY*( 4) H 6 0.00001 3.18091 77. RY*( 1) H 7 0.00131 0.75699 78. RY*( 2) H 7 0.00021 2.41610 79. RY*( 3) H 7 0.00008 2.71356 80. RY*( 4) H 7 0.00001 3.18651 81. RY*( 1) H 8 0.00198 0.76309 82. RY*( 2) H 8 0.00017 2.41159 83. RY*( 3) H 8 0.00007 2.71220 84. RY*( 4) H 8 0.00001 3.18091 85. RY*( 1) H 9 0.00144 0.83143 86. RY*( 2) H 9 0.00019 2.42944 87. RY*( 3) H 9 0.00016 2.65086 88. RY*( 4) H 9 0.00001 3.18062 89. RY*( 1) H 10 0.00012 0.94485 90. RY*( 2) H 10 0.00004 2.43480 91. RY*( 3) H 10 0.00001 2.60788 92. RY*( 4) H 10 0.00001 3.11694 93. RY*( 1) H 11 0.00144 0.83143 94. RY*( 2) H 11 0.00019 2.42944 95. RY*( 3) H 11 0.00016 2.65086 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 0.64586 99. RY*( 3) B 12 0.00025 0.87118 100. RY*( 4) B 12 0.00022 0.81827 101. RY*( 5) B 12 0.00022 1.75806 102. RY*( 6) B 12 0.00013 3.59425 103. RY*( 7) B 12 0.00008 2.22549 104. RY*( 8) B 12 0.00001 2.02927 105. RY*( 9) B 12 0.00001 2.15994 106. RY*( 10) B 12 0.00000 1.59151 107. BD*( 1) C 1 - C 2 0.01838 0.78082 108. BD*( 1) C 1 - C 5 0.01821 0.80132 109. BD*( 2) C 1 - C 5 0.36758 0.24762 114(r),22(v),21(v),26(g) 65(g) 110. BD*( 1) C 1 - H 6 0.01842 0.64038 111. BD*( 1) C 2 - C 3 0.01838 0.78082 112. BD*( 1) C 2 - H 7 0.01273 0.64576 113. BD*( 1) C 3 - C 4 0.01821 0.80132 114. BD*( 2) C 3 - C 4 0.36758 0.24762 109(r),22(v),21(v),46(g) 55(g) 115. BD*( 1) C 3 - H 8 0.01842 0.64038 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 0.69180 ------------------------------- Total Lewis 40.45458 ( 96.3204%) Valence non-Lewis 1.48620 ( 3.5386%) Rydberg non-Lewis 0.05922 ( 0.1410%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 -1.00000 1\1\GINC-CX1-29-15-3\SP\RB3LYP\6-31G(d,p)\C5H6B1(1-)\SCAN-USER-1\17-No v-2014\0\\# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral =grid=ultrafine scf=conver=9\\Boratabenzene 6-31g C2v Energy\\-1,1\C,0 ,0.,1.219423,0.677035\C,0,0.,0.,1.37522\C,0,0.,-1.219423,0.677035\C,0, 0.,-1.277694,-0.720583\C,0,0.,1.277694,-0.720583\H,0,0.,2.141943,1.270 457\H,0,0.,0.,2.466713\H,0,0.,-2.141943,1.270457\H,0,0.,-2.282594,-1.1 60119\H,0,0.,0.,-2.751395\H,0,0.,2.282594,-1.160119\B,0,0.,0.,-1.53294 8\\Version=ES64L-G09RevD.01\State=1-A1\HF=-219.020523\RMSD=7.556e-10\D ipole=0.,0.,1.1194992\Quadrupole=2.4456058,1.0463798,-3.4919856,0.,0., 0.\PG=C02V [C2(H1B1C1H1),SGV(C4H4)]\\@ IT PROBABLY IS NOT POSSIBLE FOR A SCIENTIST TO INTERROGATE NATURE FROM A WHOLLY DISINTERESTED VIEWPOINT. EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE A DISTINCTIVE WAY OF VIEWING NATURE. -- JOHN LOSEE Job cpu time: 0 days 0 hours 0 minutes 27.4 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 17 13:38:26 2014.