Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66534/Gau-21714.inp -scrdir=/home/scan-user-1/run/66534/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 21715. 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 21-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2967899.cx1b/rwf ---------------------------------------------------- # rb3lyp/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=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------------------ MO of Boratabenzne ------------------ Charge = -1 Multiplicity = 1 Symbolic Z-Matrix: C -1.21987 -0.67689 0.00001 C -0.00016 -1.37489 -0.00003 C 1.21969 -0.67719 0.00004 C 1.27757 0.72052 0. C -1.2774 0.7208 0.00001 H -2.14196 -1.27075 0.00002 H -0.00031 -2.46654 -0.00008 H 2.14165 -1.27123 0.00002 H 2.28297 1.1593 -0.00002 H 0.0003 2.75128 -0.00005 H -2.28266 1.15992 0.00002 B 0.00021 1.53279 -0.00002 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219874 -0.676887 0.000013 2 6 0 -0.000160 -1.374893 -0.000034 3 6 0 1.219685 -0.677186 0.000036 4 6 0 1.277571 0.720517 0.000002 5 6 0 -1.277399 0.720799 0.000012 6 1 0 -2.141955 -1.270749 0.000019 7 1 0 -0.000309 -2.466542 -0.000076 8 1 0 2.141648 -1.271234 0.000022 9 1 0 2.282974 1.159302 -0.000020 10 1 0 0.000297 2.751277 -0.000049 11 1 0 -2.282658 1.159916 0.000021 12 5 0 0.000213 1.532785 -0.000019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405317 0.000000 3 C 2.439559 1.405282 0.000000 4 C 2.861812 2.454249 1.398901 0.000000 5 C 1.398869 2.454234 2.861781 2.554970 0.000000 6 H 1.096771 2.144326 3.413641 3.957057 2.171111 7 H 2.165689 1.091650 2.165683 3.433704 3.433672 8 H 3.413661 2.144315 1.096772 2.171106 3.957029 9 H 3.954938 3.410989 2.122092 1.096982 3.587275 10 H 3.638835 4.126169 3.638855 2.399044 2.399030 11 H 2.122111 3.411020 3.954915 3.587242 1.096982 12 B 2.524136 2.907678 2.524101 1.513744 1.513808 6 7 8 9 10 6 H 0.000000 7 H 2.452870 0.000000 8 H 4.283603 2.452905 0.000000 9 H 5.048282 4.284873 2.434641 0.000000 10 H 4.556965 5.217819 4.556970 2.782984 0.000000 11 H 2.434734 4.284895 5.048265 4.565633 2.782861 12 B 3.528270 3.999328 3.528210 2.313112 1.218491 11 12 11 H 0.000000 12 B 2.313122 0.000000 Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219874 -0.676886 -0.000013 2 6 0 0.000160 -1.374893 0.000034 3 6 0 -1.219685 -0.677186 -0.000036 4 6 0 -1.277571 0.720517 -0.000002 5 6 0 1.277399 0.720799 -0.000012 6 1 0 2.141955 -1.270749 -0.000019 7 1 0 0.000309 -2.466542 0.000076 8 1 0 -2.141648 -1.271234 -0.000022 9 1 0 -2.282974 1.159302 0.000020 10 1 0 -0.000297 2.751277 0.000049 11 1 0 2.282658 1.159916 -0.000021 12 5 0 -0.000213 1.532785 0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5104348 5.3407824 2.7121412 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 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 188.3730080746 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 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=27463009. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.020529841 A.U. after 13 cycles Convg = 0.8162D-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 -9.97445 -9.94513 -9.94512 Alpha occ. eigenvalues -- -6.47347 -0.60434 -0.51956 -0.46080 -0.36651 Alpha occ. eigenvalues -- -0.32174 -0.28940 -0.20944 -0.20375 -0.18988 Alpha occ. eigenvalues -- -0.16871 -0.13208 -0.09171 -0.08387 -0.03493 Alpha occ. eigenvalues -- 0.01094 Alpha virt. eigenvalues -- 0.21469 0.23249 0.26833 0.31516 0.33505 Alpha virt. eigenvalues -- 0.35289 0.35787 0.37027 0.41017 0.45214 Alpha virt. eigenvalues -- 0.48963 0.50936 0.51657 0.61206 0.61754 Alpha virt. eigenvalues -- 0.67918 0.69094 0.73828 0.76097 0.78817 Alpha virt. eigenvalues -- 0.80228 0.80421 0.81753 0.82601 0.83742 Alpha virt. eigenvalues -- 0.85615 0.86862 0.93698 0.98932 1.00632 Alpha virt. eigenvalues -- 1.01162 1.03226 1.03475 1.05596 1.11342 Alpha virt. eigenvalues -- 1.13404 1.16342 1.18818 1.26624 1.28277 Alpha virt. eigenvalues -- 1.30655 1.39454 1.39744 1.40915 1.48842 Alpha virt. eigenvalues -- 1.55973 1.58330 1.61771 1.62215 1.63740 Alpha virt. eigenvalues -- 1.75573 1.84677 1.86780 2.00387 2.06996 Alpha virt. eigenvalues -- 2.07251 2.08975 2.11647 2.11753 2.15283 Alpha virt. eigenvalues -- 2.18609 2.20395 2.28185 2.36370 2.45645 Alpha virt. eigenvalues -- 2.48159 2.50336 2.52033 2.52998 2.53629 Alpha virt. eigenvalues -- 2.58812 2.59224 2.60336 2.66664 2.66838 Alpha virt. eigenvalues -- 2.67677 2.73898 2.74820 2.77916 2.81006 Alpha virt. eigenvalues -- 2.88052 2.91969 2.93075 3.13356 3.19433 Alpha virt. eigenvalues -- 3.24209 3.31681 3.41438 3.42267 3.50917 Alpha virt. eigenvalues -- 3.62027 3.66264 3.86818 4.07536 4.38381 Alpha virt. eigenvalues -- 4.41717 4.61097 4.68170 4.95137 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -9.98369 -9.98368 -9.97445 -9.94513 -9.94512 1 1 C 1S 0.71418 -0.68910 -0.02759 -0.00593 0.00399 2 2S 0.03533 -0.03423 -0.00191 -0.00078 0.00025 3 2PX 0.00011 -0.00002 0.00027 -0.00002 0.00004 4 2PY -0.00010 0.00016 0.00014 -0.00030 0.00024 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.01154 0.01044 0.00830 0.00925 -0.00069 7 3PX 0.00160 -0.00120 -0.00370 -0.00250 -0.00033 8 3PY -0.00091 0.00099 0.00068 0.00369 -0.00011 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00641 0.00631 -0.00012 -0.00009 0.00010 11 4YY -0.00644 0.00629 -0.00007 -0.00037 0.00034 12 4ZZ -0.00683 0.00655 0.00008 -0.00012 -0.00002 13 4XY -0.00002 0.00004 -0.00011 -0.00007 0.00004 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.03845 0.00071 0.99209 0.00012 0.00002 17 2S 0.00133 0.00002 0.04953 0.00021 0.00004 18 2PX -0.00001 0.00038 0.00000 0.00000 -0.00002 19 2PY -0.00027 0.00000 -0.00009 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00698 0.00013 -0.01833 -0.00504 -0.00099 22 3PX 0.00003 -0.00190 0.00000 -0.00003 0.00015 23 3PY 0.00279 0.00005 -0.00443 -0.00348 -0.00068 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00103 -0.00002 -0.00906 0.00014 0.00003 26 4YY -0.00077 -0.00001 -0.00898 0.00011 0.00002 27 4ZZ -0.00059 -0.00001 -0.00944 0.00007 0.00001 28 4XY 0.00000 0.00013 0.00000 0.00001 -0.00006 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.68854 0.71472 -0.02760 -0.00398 -0.00593 32 2S 0.03405 0.03550 -0.00191 -0.00063 -0.00052 33 2PX -0.00011 -0.00003 -0.00027 0.00000 0.00005 34 2PY -0.00009 -0.00016 0.00014 -0.00019 -0.00034 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.01115 -0.01086 0.00830 0.00831 0.00413 37 3PX -0.00156 -0.00126 0.00370 0.00244 0.00064 38 3PY -0.00087 -0.00103 0.00068 0.00338 0.00149 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00618 -0.00654 -0.00012 -0.00004 -0.00012 41 4YY -0.00621 -0.00652 -0.00007 -0.00022 -0.00045 42 4ZZ -0.00659 -0.00680 0.00008 -0.00012 -0.00003 43 4XY 0.00002 0.00004 0.00011 0.00005 0.00006 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00468 0.00490 -0.00017 0.55420 0.82390 47 2S 0.00006 -0.00001 0.00018 0.02824 0.04109 48 2PX 0.00000 0.00001 0.00003 -0.00022 -0.00041 49 2PY 0.00016 0.00024 0.00003 -0.00030 -0.00024 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00250 0.00312 -0.00396 -0.01670 -0.01357 52 3PX -0.00009 0.00042 -0.00167 -0.00440 -0.00161 53 3PY -0.00133 -0.00199 0.00113 0.00332 0.00044 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00022 -0.00021 0.00009 -0.00476 -0.00740 56 4YY -0.00030 -0.00031 0.00013 -0.00487 -0.00735 57 4ZZ -0.00010 -0.00011 0.00007 -0.00503 -0.00777 58 4XY -0.00003 -0.00003 -0.00003 -0.00012 -0.00011 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00486 -0.00473 -0.00017 0.82402 -0.55401 62 2S 0.00006 0.00001 0.00018 0.04165 -0.02741 63 2PX 0.00000 0.00001 -0.00003 0.00036 -0.00030 64 2PY 0.00017 -0.00023 0.00003 -0.00037 0.00011 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00261 -0.00303 -0.00395 -0.02059 0.00627 67 3PX 0.00007 0.00042 0.00167 0.00468 0.00017 68 3PY -0.00140 0.00194 0.00113 0.00324 0.00084 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00022 0.00020 0.00009 -0.00720 0.00506 71 4YY -0.00032 0.00029 0.00013 -0.00728 0.00497 72 4ZZ -0.00010 0.00011 0.00007 -0.00759 0.00530 73 4XY 0.00003 -0.00003 0.00003 0.00015 -0.00006 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S -0.00039 0.00037 0.00004 0.00001 0.00003 77 2S 0.00111 -0.00091 0.00063 0.00081 0.00017 78 3PX 0.00020 -0.00022 -0.00007 -0.00004 0.00003 79 3PY -0.00014 0.00011 0.00004 -0.00001 -0.00004 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 7 H 1S -0.00002 0.00000 -0.00062 -0.00015 -0.00003 82 2S 0.00055 0.00001 0.00090 -0.00070 -0.00014 83 3PX 0.00000 0.00001 0.00000 0.00000 -0.00002 84 3PY 0.00010 0.00000 -0.00033 0.00001 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S -0.00038 -0.00039 0.00004 0.00002 -0.00002 87 2S 0.00108 0.00095 0.00063 0.00081 0.00015 88 3PX -0.00019 -0.00023 0.00007 0.00003 0.00004 89 3PY -0.00014 -0.00011 0.00004 -0.00002 0.00004 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S -0.00004 0.00001 -0.00005 -0.00048 -0.00042 92 2S -0.00003 0.00018 -0.00026 0.00008 0.00118 93 3PX 0.00005 0.00006 -0.00001 -0.00025 -0.00032 94 3PY -0.00001 0.00000 -0.00004 0.00007 0.00015 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S -0.00007 0.00000 -0.00004 -0.00019 -0.00004 97 2S 0.00093 0.00002 0.00102 0.00301 0.00059 98 3PX 0.00000 0.00001 0.00000 -0.00003 0.00014 99 3PY -0.00001 0.00000 0.00001 0.00002 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S -0.00004 -0.00002 -0.00005 -0.00061 0.00021 102 2S -0.00002 -0.00018 -0.00026 0.00052 -0.00107 103 3PX -0.00005 0.00005 0.00001 0.00035 -0.00020 104 3PY -0.00001 0.00000 -0.00004 0.00012 -0.00011 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S -0.00007 0.00000 0.00002 0.00000 0.00000 107 2S -0.00057 -0.00001 0.00005 -0.00039 -0.00008 108 2PX 0.00000 0.00010 0.00000 -0.00003 0.00016 109 2PY 0.00020 0.00000 -0.00010 -0.00013 -0.00003 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00090 0.00002 0.00223 0.01095 0.00215 112 3PX 0.00001 -0.00071 0.00000 0.00059 -0.00301 113 3PY -0.00152 -0.00003 -0.00243 -0.00874 -0.00171 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00012 0.00000 0.00010 -0.00019 -0.00004 116 4YY 0.00014 0.00000 0.00011 0.00019 0.00004 117 4ZZ -0.00015 0.00000 -0.00001 -0.00011 -0.00002 118 4XY 0.00000 0.00004 0.00000 0.00003 -0.00018 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -6.47347 -0.60434 -0.51956 -0.46080 -0.36651 1 1 C 1S -0.00010 -0.11459 -0.12306 -0.00133 -0.07108 2 2S -0.00072 0.22053 0.24207 0.00272 0.14798 3 2PX 0.00013 -0.05967 0.02025 -0.07702 -0.01261 4 2PY 0.00006 0.00500 0.04542 -0.15012 -0.16792 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 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0.03467 62 2S 0.00009 0.09134 -0.00002 -0.20200 -0.22309 63 2PX -0.00004 -0.05306 0.00001 0.18692 0.13833 64 2PY 0.00001 -0.06584 0.00000 -0.26102 -0.05707 65 2PZ 0.03684 0.00000 0.03493 0.00000 0.00000 66 3S 0.00002 -1.34309 0.00009 2.01610 -0.59353 67 3PX 0.00018 0.07089 -0.00003 -0.25942 0.15485 68 3PY -0.00024 0.12422 -0.00001 -0.89881 0.79707 69 3PZ 0.00292 -0.00001 -0.10361 0.00001 0.00000 70 4XX -0.00004 0.22615 0.00000 -0.22481 -0.28879 71 4YY 0.00005 -0.52062 0.00000 0.56593 0.14675 72 4ZZ -0.00004 0.33425 0.00000 -0.40614 0.21773 73 4XY 0.00002 0.05665 -0.00001 -0.09280 0.37161 74 4XZ 0.02749 0.00002 -0.33246 0.00002 0.00001 75 4YZ -0.49881 -0.00003 -0.17598 -0.00003 0.00000 76 6 H 1S -0.00001 -0.00693 0.00000 0.01651 -0.09069 77 2S 0.00001 -0.06336 -0.00001 -0.07194 -0.11808 78 3PX 0.00004 -0.21544 0.00000 0.00522 0.15864 79 3PY 0.00001 -0.32317 0.00002 0.27308 -0.03507 80 3PZ -0.18326 0.00000 -0.38393 0.00000 -0.00001 81 7 H 1S 0.00000 -0.07101 0.00000 0.00001 -0.00001 82 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0.17873 0.00000 -0.03257 -0.07480 103 3PX 0.00002 -0.32598 0.00000 0.10332 0.10511 104 3PY -0.00003 0.22124 0.00001 0.07429 -0.38262 105 3PZ 0.13554 0.00000 0.33815 -0.00001 0.00000 106 12 B 1S 0.00001 -0.06743 0.00000 0.00002 -0.00001 107 2S -0.00002 0.34486 -0.00002 -0.00007 0.00001 108 2PX 0.00006 0.00001 0.00000 -0.15901 0.38555 109 2PY -0.00001 0.10128 0.00002 0.00002 0.00011 110 2PZ 0.00000 0.00000 -0.04010 0.00000 0.00000 111 3S -0.00011 1.03503 -0.00002 -0.00006 0.00002 112 3PX 0.00029 0.00009 -0.00002 0.00760 -0.49233 113 3PY 0.00002 -0.40365 0.00002 0.00003 -0.00009 114 3PZ -0.00001 -0.00002 0.08412 -0.00001 0.00000 115 4XX -0.00003 0.28527 0.00000 0.00001 0.00004 116 4YY 0.00003 -0.29856 -0.00002 0.00001 -0.00008 117 4ZZ 0.00003 -0.38094 0.00001 0.00008 0.00000 118 4XY 0.00008 0.00000 -0.00003 -0.35203 -0.64835 119 4XZ 0.24976 0.00001 0.00004 0.00002 -0.00002 120 4YZ 0.00000 -0.00001 0.20904 -0.00001 0.00000 106 107 108 109 110 V V V V V Eigenvalues -- 3.19433 3.24209 3.31681 3.41438 3.42267 1 1 C 1S 0.03994 -0.09961 -0.04217 -0.02217 0.03676 2 2S -0.13318 -0.01928 0.00575 0.26301 -0.31032 3 2PX 0.01370 -0.02932 0.01832 0.19183 -0.27397 4 2PY -0.15422 -0.13989 -0.11224 -0.26690 0.20196 5 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 6 3S -0.96977 3.84370 1.49681 0.10632 -0.40756 7 3PX 0.55650 -1.27642 -0.42568 0.48343 -0.18180 8 3PY 0.12479 0.99765 0.31922 0.32396 0.11515 9 3PZ -0.00001 0.00004 0.00002 -0.00002 0.00001 10 4XX 0.42415 0.18692 0.13496 0.44706 -0.17160 11 4YY -0.63328 0.10363 -0.01329 -0.26704 0.01787 12 4ZZ 0.24970 -0.53588 -0.23831 -0.14417 0.20759 13 4XY 0.12071 0.35763 0.13307 -0.19571 0.36868 14 4XZ 0.00002 -0.00003 -0.00001 -0.00001 0.00000 15 4YZ 0.00001 -0.00002 -0.00001 0.00001 0.00000 16 2 C 1S -0.05821 0.09579 0.04275 0.00000 0.04286 17 2S -0.18756 0.00222 0.02511 0.00001 -0.43257 18 2PX 0.00006 0.00000 0.00002 -0.09229 -0.00007 19 2PY -0.24362 -0.01006 -0.09131 0.00004 0.44956 20 2PZ 0.00001 0.00002 0.00001 0.00000 -0.00002 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0.05044 -0.01959 0.01714 62 2S 0.27233 0.37310 -0.18719 0.27373 -0.15950 63 2PX 0.08112 -0.01919 -0.20323 0.34756 -0.10651 64 2PY -0.29936 0.11224 -0.15317 -0.03143 -0.02657 65 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 66 3S 0.13421 -3.04453 -1.23197 -0.09865 0.04604 67 3PX -0.09655 0.93431 0.02926 0.15895 -0.11777 68 3PY 0.01460 1.03839 0.29360 0.40525 -0.06009 69 3PZ 0.00000 -0.00001 0.00000 0.00001 0.00000 70 4XX -0.31928 -0.13862 -0.17617 0.13289 -0.09282 71 4YY 0.43367 -0.12981 0.03075 0.03845 0.08410 72 4ZZ -0.13559 0.25594 0.26084 -0.12924 0.09422 73 4XY 0.33565 0.36151 0.02733 0.37958 -0.03555 74 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 75 4YZ 0.00000 -0.00002 -0.00001 0.00000 0.00000 76 6 H 1S 0.01733 -0.05403 -0.06460 -0.33722 0.38989 77 2S -0.01863 0.11404 -0.01991 -0.31403 0.34797 78 3PX -0.29655 0.15848 0.11219 0.41032 -0.60613 79 3PY -0.31698 -0.20815 -0.12411 -0.50702 0.33194 80 3PZ 0.00000 -0.00001 0.00000 0.00001 0.00000 81 7 H 1S -0.09604 0.03390 -0.05279 0.00003 0.52897 82 2S -0.15634 -0.22543 -0.17963 0.00004 0.48631 83 3PX 0.00004 -0.00011 -0.00001 -0.25784 -0.00014 84 3PY -0.22433 0.30175 -0.01962 0.00001 0.91766 85 3PZ 0.00004 0.00000 0.00001 -0.00001 -0.00004 86 8 H 1S 0.01735 -0.05405 -0.06460 0.33719 0.38991 87 2S -0.01859 0.11402 -0.01992 0.31399 0.34801 88 3PX 0.29665 -0.15850 -0.11218 0.41018 0.60609 89 3PY -0.31692 -0.20813 -0.12412 0.50708 0.33211 90 3PZ -0.00001 -0.00002 -0.00001 -0.00001 0.00000 91 9 H 1S -0.02963 -0.03091 0.23104 0.32104 0.11759 92 2S -0.05172 -0.14761 0.29689 0.31879 0.11990 93 3PX -0.22301 -0.12315 0.44022 0.59202 0.18254 94 3PY -0.15738 -0.26320 -0.26974 -0.15697 -0.12801 95 3PZ 0.00000 0.00000 -0.00001 -0.00001 -0.00001 96 10 H 1S -0.00871 -0.17245 0.45975 0.00000 -0.01500 97 2S 0.14037 0.10516 0.66027 -0.00001 -0.14312 98 3PX 0.00001 -0.00006 0.00009 0.06280 0.00000 99 3PY -0.05253 0.51035 -1.00360 0.00001 0.03581 100 3PZ 0.00000 0.00001 -0.00003 0.00000 0.00000 101 11 H 1S -0.02960 -0.03087 0.23099 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V Eigenvalues -- 3.50917 3.62027 3.66264 3.86818 4.07536 1 1 C 1S 0.00824 0.03409 0.05572 0.03338 -0.08036 2 2S -0.10225 -0.12201 -0.28805 -0.01018 0.25015 3 2PX -0.30093 -0.18529 -0.28590 0.13253 0.22265 4 2PY -0.20908 -0.06523 0.23847 -0.05585 -0.14671 5 2PZ 0.00001 0.00000 0.00000 0.00000 -0.00001 6 3S -0.02081 -0.65053 -0.44170 -1.40506 1.39507 7 3PX 0.12274 0.23394 -0.28277 1.06219 -0.30392 8 3PY 0.76297 -0.02325 0.22237 -0.50475 0.17886 9 3PZ -0.00002 -0.00001 0.00000 -0.00002 0.00001 10 4XX 0.42323 -0.08874 -0.16302 0.20290 0.09556 11 4YY -0.43178 0.04394 0.18276 -0.13738 -0.46512 12 4ZZ 0.05495 0.18035 0.31298 0.10989 -0.34352 13 4XY 0.43261 0.19768 0.57098 -0.31329 -0.59602 14 4XZ -0.00002 0.00000 0.00001 0.00001 0.00000 15 4YZ 0.00000 -0.00001 0.00000 0.00001 0.00002 16 2 C 1S -0.00001 -0.05821 0.00001 0.03278 0.03496 17 2S 0.00006 0.24300 -0.00005 -0.39175 0.03122 18 2PX -0.40350 0.00008 -0.17844 -0.00002 -0.00005 19 2PY -0.00007 -0.39712 -0.00001 0.23880 0.28540 20 2PZ 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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 0.00132 117 4ZZ -0.00001 0.00050 118 4XY 0.00000 0.00000 0.00176 119 4XZ 0.00000 0.00000 0.00000 0.00037 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00030 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.71145 3 2PX 0.71731 4 2PY 0.75677 5 2PZ 0.57134 6 3S 0.49824 7 3PX 0.20959 8 3PY 0.18554 9 3PZ 0.47032 10 4XX -0.00306 11 4YY -0.00175 12 4ZZ -0.02462 13 4XY 0.01552 14 4XZ 0.00320 15 4YZ 0.00662 16 2 C 1S 1.99185 17 2S 0.69918 18 2PX 0.74889 19 2PY 0.70391 20 2PZ 0.62491 21 3S 0.49673 22 3PX 0.17474 23 3PY 0.16418 24 3PZ 0.51415 25 4XX 0.00055 26 4YY 0.00004 27 4ZZ -0.02441 28 4XY 0.01003 29 4XZ 0.00644 30 4YZ 0.00153 31 3 C 1S 1.99189 32 2S 0.71145 33 2PX 0.71733 34 2PY 0.75675 35 2PZ 0.57133 36 3S 0.49825 37 3PX 0.20959 38 3PY 0.18555 39 3PZ 0.47032 40 4XX -0.00306 41 4YY -0.00175 42 4ZZ -0.02462 43 4XY 0.01552 44 4XZ 0.00320 45 4YZ 0.00661 46 4 C 1S 1.99220 47 2S 0.70198 48 2PX 0.73911 49 2PY 0.73788 50 2PZ 0.56414 51 3S 0.57520 52 3PX 0.15429 53 3PY 0.16568 54 3PZ 0.49077 55 4XX -0.00258 56 4YY -0.00162 57 4ZZ -0.02167 58 4XY 0.00738 59 4XZ 0.00065 60 4YZ 0.00414 61 5 C 1S 1.99220 62 2S 0.70198 63 2PX 0.73913 64 2PY 0.73786 65 2PZ 0.56413 66 3S 0.57522 67 3PX 0.15433 68 3PY 0.16566 69 3PZ 0.49075 70 4XX -0.00258 71 4YY -0.00162 72 4ZZ -0.02167 73 4XY 0.00738 74 4XZ 0.00065 75 4YZ 0.00415 76 6 H 1S 0.54556 77 2S 0.46789 78 3PX 0.00595 79 3PY 0.00357 80 3PZ 0.00302 81 7 H 1S 0.54446 82 2S 0.46904 83 3PX 0.00203 84 3PY 0.00744 85 3PZ 0.00364 86 8 H 1S 0.54556 87 2S 0.46789 88 3PX 0.00595 89 3PY 0.00357 90 3PZ 0.00302 91 9 H 1S 0.54360 92 2S 0.48390 93 3PX 0.00668 94 3PY 0.00364 95 3PZ 0.00327 96 10 H 1S 0.52185 97 2S 0.69703 98 3PX 0.00075 99 3PY 0.00415 100 3PZ 0.00090 101 11 H 1S 0.54360 102 2S 0.48390 103 3PX 0.00668 104 3PY 0.00365 105 3PZ 0.00327 106 12 B 1S 1.99142 107 2S 0.52327 108 2PX 0.63116 109 2PY 0.59866 110 2PZ 0.30128 111 3S 0.36538 112 3PX 0.17356 113 3PY 0.13829 114 3PZ 0.30471 115 4XX 0.01522 116 4YY 0.01806 117 4ZZ -0.01500 118 4XY 0.01642 119 4XZ 0.00454 120 4YZ 0.00302 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.860653 0.528592 -0.039822 -0.031109 0.574276 0.322528 2 C 0.528592 4.989905 0.528622 -0.037435 -0.037434 -0.070241 3 C -0.039822 0.528622 4.860658 0.574248 -0.031112 0.007298 4 C -0.031109 -0.037435 0.574248 4.812404 -0.011676 0.000211 5 C 0.574276 -0.037434 -0.031112 -0.011676 4.812452 -0.052634 6 H 0.322528 -0.070241 0.007298 0.000211 -0.052634 0.836218 7 H -0.054933 0.339879 -0.054934 0.006209 0.006209 -0.009965 8 H 0.007298 -0.070242 0.322529 -0.052632 0.000211 -0.000270 9 H 0.000831 0.008782 -0.043588 0.310598 0.003113 0.000018 10 H 0.001131 0.001585 0.001131 -0.026243 -0.026249 -0.000189 11 H -0.043591 0.008781 0.000831 0.003112 0.310599 -0.016092 12 B -0.017495 -0.078070 -0.017498 0.559862 0.559817 0.009115 7 8 9 10 11 12 1 C -0.054933 0.007298 0.000831 0.001131 -0.043591 -0.017495 2 C 0.339879 -0.070242 0.008782 0.001585 0.008781 -0.078070 3 C -0.054934 0.322529 -0.043588 0.001131 0.000831 -0.017498 4 C 0.006209 -0.052632 0.310598 -0.026243 0.003112 0.559862 5 C 0.006209 0.000211 0.003113 -0.026249 0.310599 0.559817 6 H -0.009965 -0.000270 0.000018 -0.000189 -0.016092 0.009115 7 H 0.803976 -0.009967 -0.000283 0.000012 -0.000283 0.000678 8 H -0.009967 0.836216 -0.016094 -0.000189 0.000018 0.009115 9 H -0.000283 -0.016094 0.840846 -0.002399 -0.000154 -0.060575 10 H 0.000012 -0.000189 -0.002399 0.957588 -0.002398 0.320896 11 H -0.000283 0.000018 -0.000154 -0.002398 0.840834 -0.060568 12 B 0.000678 0.009115 -0.060575 0.320896 -0.060568 3.844707 Mulliken atomic charges: 1 1 C -0.108360 2 C -0.112726 3 C -0.108363 4 C -0.107548 5 C -0.107572 6 H -0.025996 7 H -0.026597 8 H -0.025995 9 H -0.041094 10 H -0.224676 11 H -0.041089 12 B -0.069984 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.134356 2 C -0.139323 3 C -0.134358 4 C -0.148642 5 C -0.148661 12 B -0.294660 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 498.8811 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -2.8465 Z= 0.0000 Tot= 2.8465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8528 YY= -49.9626 ZZ= -41.9732 XY= 0.0009 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4101 YY= -4.6997 ZZ= 3.2896 XY= 0.0009 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0015 YYY= -28.3811 ZZZ= 0.0000 XYY= 0.0028 XXY= -4.6533 XXZ= 0.0001 XZZ= 0.0004 YZZ= -2.6200 YYZ= -0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.7420 YYYY= -431.1124 ZZZZ= -47.1657 XXXY= 0.0028 XXXZ= -0.0002 YYYX= 0.0079 YYYZ= -0.0014 ZZZX= 0.0000 ZZZY= -0.0001 XXYY= -124.8704 XXZZ= -70.9406 YYZZ= -73.2440 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0007 N-N= 1.883730080746D+02 E-N=-8.921777119829D+02 KE= 2.169335810890D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -9.983693 15.881613 2 O -9.983681 15.881911 3 O -9.974454 15.881901 4 O -9.945131 15.885161 5 O -9.945118 15.882304 6 O -6.473471 10.794145 7 O -0.604341 1.482621 8 O -0.519559 1.545431 9 O -0.460798 1.455998 10 O -0.366505 1.372193 11 O -0.321739 1.195471 12 O -0.289403 1.007827 13 O -0.209443 1.126261 14 O -0.203750 1.191408 15 O -0.189884 1.357001 16 O -0.168714 1.194180 17 O -0.132079 0.905956 18 O -0.091713 1.084259 19 O -0.083872 1.296000 20 O -0.034931 1.075204 21 O 0.010935 0.969948 22 V 0.214694 1.289217 23 V 0.232485 1.099865 24 V 0.268327 0.888387 25 V 0.315155 0.947958 26 V 0.335050 0.981599 27 V 0.352894 1.100941 28 V 0.357867 1.100627 29 V 0.370266 1.381856 30 V 0.410175 1.125602 31 V 0.452141 0.954990 32 V 0.489626 1.085141 33 V 0.509356 1.511823 34 V 0.516575 1.425202 35 V 0.612056 1.544361 36 V 0.617540 1.446654 37 V 0.679184 1.651832 38 V 0.690942 1.429097 39 V 0.738278 1.921829 40 V 0.760966 1.994288 41 V 0.788165 1.971454 42 V 0.802277 2.084161 43 V 0.804207 2.147578 44 V 0.817532 2.119418 45 V 0.826011 2.290612 46 V 0.837419 2.667793 47 V 0.856150 2.206504 48 V 0.868619 2.260647 49 V 0.936983 2.300740 50 V 0.989319 2.232059 51 V 1.006323 2.606639 52 V 1.011620 2.495774 53 V 1.032255 2.519630 54 V 1.034753 2.495693 55 V 1.055960 2.571143 56 V 1.113425 2.435669 57 V 1.134038 2.827486 58 V 1.163422 2.259362 59 V 1.188180 2.367812 60 V 1.266236 2.037588 61 V 1.282773 2.041441 62 V 1.306547 2.270134 63 V 1.394536 2.305798 64 V 1.397436 2.146217 65 V 1.409148 2.068014 66 V 1.488420 2.376628 67 V 1.559727 2.400137 68 V 1.583302 2.453348 69 V 1.617708 2.466634 70 V 1.622149 2.488253 71 V 1.637404 2.536632 72 V 1.755727 2.535046 73 V 1.846775 2.881980 74 V 1.867802 2.739702 75 V 2.003868 3.011896 76 V 2.069958 3.104728 77 V 2.072513 3.203725 78 V 2.089755 2.872080 79 V 2.116474 3.219891 80 V 2.117533 2.876469 81 V 2.152834 3.228647 82 V 2.186093 3.296722 83 V 2.203953 2.970460 84 V 2.281848 3.355538 85 V 2.363699 3.298333 86 V 2.456448 3.442795 87 V 2.481595 3.436845 88 V 2.503358 3.432931 89 V 2.520332 3.564120 90 V 2.529978 3.128754 91 V 2.536291 3.483189 92 V 2.588123 3.342650 93 V 2.592236 3.316436 94 V 2.603357 3.310765 95 V 2.666636 3.946175 96 V 2.668376 3.774216 97 V 2.676770 3.775308 98 V 2.738985 3.473718 99 V 2.748205 3.775933 100 V 2.779160 3.589442 101 V 2.810062 3.812755 102 V 2.880517 3.957309 103 V 2.919687 3.747006 104 V 2.930748 4.241343 105 V 3.133565 4.237261 106 V 3.194330 4.505833 107 V 3.242093 4.699719 108 V 3.316808 4.544742 109 V 3.414383 4.721893 110 V 3.422673 4.843761 111 V 3.509174 4.936117 112 V 3.620270 5.378493 113 V 3.662637 5.261460 114 V 3.868178 7.270461 115 V 4.075360 6.016752 116 V 4.383812 10.061690 117 V 4.417170 10.158335 118 V 4.610971 10.126601 119 V 4.681698 9.930690 120 V 4.951375 10.038050 Total kinetic energy from orbitals= 2.169335810890D+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: MO of Boratabenzne Storage needed: 43764 in NPA, 58119 in NBO (1703935184 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99910 -9.83435 2 C 1 S Val( 2S) 0.94984 0.04276 3 C 1 S Ryd( 3S) 0.00058 1.38021 4 C 1 S Ryd( 4S) 0.00004 4.23489 5 C 1 px Val( 2p) 1.12954 0.16052 6 C 1 px Ryd( 3p) 0.00524 1.14783 7 C 1 py Val( 2p) 1.11631 0.16484 8 C 1 py Ryd( 3p) 0.00454 1.01577 9 C 1 pz Val( 2p) 1.04151 0.10335 10 C 1 pz Ryd( 3p) 0.00091 0.81630 11 C 1 dxy Ryd( 3d) 0.00097 2.76999 12 C 1 dxz Ryd( 3d) 0.00029 2.11514 13 C 1 dyz Ryd( 3d) 0.00065 2.14750 14 C 1 dx2y2 Ryd( 3d) 0.00054 2.66449 15 C 1 dz2 Ryd( 3d) 0.00036 2.54256 16 C 2 S Cor( 1S) 1.99907 -9.82783 17 C 2 S Val( 2S) 0.94729 0.04222 18 C 2 S Ryd( 3S) 0.00059 1.30838 19 C 2 S Ryd( 4S) 0.00004 4.34154 20 C 2 px Val( 2p) 1.07117 0.16908 21 C 2 px Ryd( 3p) 0.00441 0.88764 22 C 2 py Val( 2p) 1.16258 0.15611 23 C 2 py Ryd( 3p) 0.00431 1.31009 24 C 2 pz Val( 2p) 1.14588 0.09998 25 C 2 pz Ryd( 3p) 0.00209 0.81847 26 C 2 dxy Ryd( 3d) 0.00057 2.64897 27 C 2 dxz Ryd( 3d) 0.00052 2.15625 28 C 2 dyz Ryd( 3d) 0.00016 2.11153 29 C 2 dx2y2 Ryd( 3d) 0.00077 2.78209 30 C 2 dz2 Ryd( 3d) 0.00037 2.53530 31 C 3 S Cor( 1S) 1.99910 -9.83435 32 C 3 S Val( 2S) 0.94984 0.04276 33 C 3 S Ryd( 3S) 0.00058 1.38019 34 C 3 S Ryd( 4S) 0.00004 4.23492 35 C 3 px Val( 2p) 1.12953 0.16052 36 C 3 px Ryd( 3p) 0.00524 1.14776 37 C 3 py Val( 2p) 1.11632 0.16484 38 C 3 py Ryd( 3p) 0.00454 1.01585 39 C 3 pz Val( 2p) 1.04150 0.10335 40 C 3 pz Ryd( 3p) 0.00091 0.81630 41 C 3 dxy Ryd( 3d) 0.00097 2.77003 42 C 3 dxz Ryd( 3d) 0.00029 2.11516 43 C 3 dyz Ryd( 3d) 0.00065 2.14748 44 C 3 dx2y2 Ryd( 3d) 0.00054 2.66445 45 C 3 dz2 Ryd( 3d) 0.00036 2.54255 46 C 4 S Cor( 1S) 1.99901 -9.79381 47 C 4 S Val( 2S) 1.04973 0.00469 48 C 4 S Ryd( 3S) 0.00099 1.34727 49 C 4 S Ryd( 4S) 0.00002 4.55843 50 C 4 px Val( 2p) 1.28826 0.13836 51 C 4 px Ryd( 3p) 0.00476 1.33880 52 C 4 py Val( 2p) 1.14505 0.16499 53 C 4 py Ryd( 3p) 0.00336 1.00748 54 C 4 pz Val( 2p) 1.09410 0.11695 55 C 4 pz Ryd( 3p) 0.00077 0.85682 56 C 4 dxy Ryd( 3d) 0.00038 2.68956 57 C 4 dxz Ryd( 3d) 0.00006 2.13394 58 C 4 dyz Ryd( 3d) 0.00039 2.16633 59 C 4 dx2y2 Ryd( 3d) 0.00071 2.75244 60 C 4 dz2 Ryd( 3d) 0.00035 2.53020 61 C 5 S Cor( 1S) 1.99901 -9.79382 62 C 5 S Val( 2S) 1.04973 0.00469 63 C 5 S Ryd( 3S) 0.00099 1.34723 64 C 5 S Ryd( 4S) 0.00002 4.55840 65 C 5 px Val( 2p) 1.28828 0.13836 66 C 5 px Ryd( 3p) 0.00476 1.33871 67 C 5 py Val( 2p) 1.14502 0.16501 68 C 5 py Ryd( 3p) 0.00336 1.00754 69 C 5 pz Val( 2p) 1.09407 0.11695 70 C 5 pz Ryd( 3p) 0.00077 0.85682 71 C 5 dxy Ryd( 3d) 0.00038 2.68967 72 C 5 dxz Ryd( 3d) 0.00006 2.13392 73 C 5 dyz Ryd( 3d) 0.00039 2.16634 74 C 5 dx2y2 Ryd( 3d) 0.00071 2.75230 75 C 5 dz2 Ryd( 3d) 0.00035 2.53018 76 H 6 S Val( 1S) 0.81832 0.24465 77 H 6 S Ryd( 2S) 0.00197 0.76078 78 H 6 px Ryd( 2p) 0.00033 3.04799 79 H 6 py Ryd( 2p) 0.00017 2.85353 80 H 6 pz Ryd( 2p) 0.00017 2.41162 81 H 7 S Val( 1S) 0.81237 0.24689 82 H 7 S Ryd( 2S) 0.00131 0.75062 83 H 7 px Ryd( 2p) 0.00008 2.71346 84 H 7 py Ryd( 2p) 0.00040 3.19822 85 H 7 pz Ryd( 2p) 0.00021 2.41603 86 H 8 S Val( 1S) 0.81832 0.24465 87 H 8 S Ryd( 2S) 0.00197 0.76078 88 H 8 px Ryd( 2p) 0.00033 3.04791 89 H 8 py Ryd( 2p) 0.00017 2.85362 90 H 8 pz Ryd( 2p) 0.00017 2.41162 91 H 9 S Val( 1S) 0.81402 0.26572 92 H 9 S Ryd( 2S) 0.00143 0.79854 93 H 9 px Ryd( 2p) 0.00037 3.11528 94 H 9 py Ryd( 2p) 0.00020 2.75364 95 H 9 pz Ryd( 2p) 0.00019 2.42935 96 H 10 S Val( 1S) 1.09588 0.20762 97 H 10 S Ryd( 2S) 0.00012 0.93806 98 H 10 px Ryd( 2p) 0.00001 2.60788 99 H 10 py Ryd( 2p) 0.00037 3.12609 100 H 10 pz Ryd( 2p) 0.00004 2.43481 101 H 11 S Val( 1S) 0.81402 0.26572 102 H 11 S Ryd( 2S) 0.00143 0.79853 103 H 11 px Ryd( 2p) 0.00037 3.11514 104 H 11 py Ryd( 2p) 0.00020 2.75379 105 H 11 pz Ryd( 2p) 0.00019 2.42935 106 B 12 S Cor( 1S) 1.99906 -6.36916 107 B 12 S Val( 2S) 0.67830 0.28722 108 B 12 S Ryd( 3S) 0.00040 1.21184 109 B 12 S Ryd( 4S) 0.00020 3.14035 110 B 12 px Val( 2p) 0.69914 0.36611 111 B 12 px Ryd( 3p) 0.00376 0.66672 112 B 12 py Val( 2p) 0.83955 0.39680 113 B 12 py Ryd( 3p) 0.00308 0.81564 114 B 12 pz Val( 2p) 0.57075 0.23029 115 B 12 pz Ryd( 3p) 0.00183 0.68194 116 B 12 dxy Ryd( 3d) 0.00082 2.22942 117 B 12 dxz Ryd( 3d) 0.00022 1.75823 118 B 12 dyz Ryd( 3d) 0.00026 1.72024 119 B 12 dx2y2 Ryd( 3d) 0.00070 2.32813 120 B 12 dz2 Ryd( 3d) 0.00033 2.07464 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.25043 1.99910 4.23720 0.01412 6.25043 C 2 -0.33984 1.99907 4.32693 0.01384 6.33984 C 3 -0.25041 1.99910 4.23719 0.01412 6.25041 C 4 -0.58795 1.99901 4.57715 0.01178 6.58795 C 5 -0.58790 1.99901 4.57711 0.01178 6.58790 H 6 0.17906 0.00000 0.81832 0.00262 0.82094 H 7 0.18564 0.00000 0.81237 0.00200 0.81436 H 8 0.17906 0.00000 0.81832 0.00262 0.82094 H 9 0.18380 0.00000 0.81402 0.00218 0.81620 H 10 -0.09642 0.00000 1.09588 0.00054 1.09642 H 11 0.18380 0.00000 0.81402 0.00218 0.81620 B 12 0.20160 1.99906 2.78774 0.01160 4.79840 ======================================================================= * Total * -1.00000 11.99436 29.91625 0.08939 42.00000 Natural Population -------------------------------------------------------- Core 11.99436 ( 99.9530% of 12) Valence 29.91625 ( 99.7208% of 30) Natural Minimal Basis 41.91061 ( 99.7872% of 42) Natural Rydberg Basis 0.08939 ( 0.2128% 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 39.10592 2.89408 6 12 0 3 3 3 0.49 2(2) 1.90 39.10592 2.89408 6 12 0 3 3 3 0.49 3(1) 1.80 39.10592 2.89408 6 12 0 3 3 3 0.49 4(2) 1.80 39.10592 2.89408 6 12 0 3 3 3 0.49 5(1) 1.70 40.45421 1.54579 6 14 0 1 1 3 0.40 6(2) 1.70 40.37195 1.62805 6 14 0 1 1 3 0.49 7(3) 1.70 40.37180 1.62820 6 14 0 1 1 3 0.49 8(4) 1.70 40.45421 1.54579 6 14 0 1 1 3 0.40 9(1) 1.60 40.45421 1.54579 6 14 0 1 1 3 0.40 10(2) 1.60 40.37195 1.62805 6 14 0 1 1 3 0.49 11(3) 1.60 40.37180 1.62820 6 14 0 1 1 3 0.49 12(4) 1.60 40.45421 1.54579 6 14 0 1 1 3 0.40 13(1) 1.50 40.45421 1.54579 6 14 0 1 1 3 0.40 14(2) 1.50 40.37195 1.62805 6 14 0 1 1 3 0.49 15(3) 1.50 40.37180 1.62820 6 14 0 1 1 3 0.49 16(4) 1.50 40.45421 1.54579 6 14 0 1 1 3 0.40 17(1) 1.70 40.45421 1.54579 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 28.45983 ( 94.866% of 30) ================== ============================ Total Lewis 40.45421 ( 96.320% of 42) ----------------------------------------------------- Valence non-Lewis 1.48658 ( 3.539% of 42) Rydberg non-Lewis 0.05921 ( 0.141% of 42) ================== ============================ Total non-Lewis 1.54579 ( 3.680% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97970) BD ( 1) C 1 - C 2 ( 49.96%) 0.7068* C 1 s( 35.50%)p 1.82( 64.46%)d 0.00( 0.04%) -0.0001 0.5958 -0.0075 0.0006 -0.6874 -0.0034 -0.4135 -0.0325 0.0000 0.0000 0.0146 0.0000 0.0000 0.0081 -0.0107 ( 50.04%) 0.7074* C 2 s( 35.88%)p 1.79( 64.09%)d 0.00( 0.04%) -0.0001 0.5989 -0.0072 0.0010 0.7062 0.0327 0.3754 -0.0141 0.0000 0.0000 0.0137 0.0000 0.0000 0.0078 -0.0107 2. (1.98270) BD ( 1) C 1 - C 5 ( 50.77%) 0.7125* C 1 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) -0.0001 0.6131 -0.0079 0.0007 0.0573 0.0311 0.7869 0.0164 0.0000 0.0000 0.0020 0.0000 0.0000 -0.0150 -0.0098 ( 49.23%) 0.7017* C 5 s( 32.49%)p 2.08( 67.46%)d 0.00( 0.05%) 0.0000 0.5697 -0.0200 0.0010 -0.0025 0.0269 -0.8201 -0.0353 0.0000 0.0000 -0.0006 0.0000 0.0000 -0.0173 -0.0123 3. (1.76867) BD ( 2) C 1 - C 5 ( 48.13%) 0.6938* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0213 0.0000 -0.0031 0.0171 0.0000 0.0000 ( 51.87%) 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 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0054 0.0000 -0.0016 -0.0185 0.0000 0.0000 4. (1.98570) BD ( 1) C 1 - H 6 ( 59.32%) 0.7702* C 1 s( 26.88%)p 2.72( 73.08%)d 0.00( 0.05%) -0.0003 0.5182 0.0133 -0.0012 0.7228 -0.0089 -0.4562 0.0100 0.0000 0.0000 -0.0177 0.0000 0.0000 0.0069 -0.0111 ( 40.68%) 0.6378* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0026 -0.0187 0.0116 0.0000 5. (1.97971) BD ( 1) C 2 - C 3 ( 50.04%) 0.7074* C 2 s( 35.88%)p 1.79( 64.09%)d 0.00( 0.04%) -0.0001 0.5989 -0.0072 0.0010 -0.7063 -0.0327 0.3752 -0.0141 0.0000 0.0000 -0.0137 0.0000 0.0000 0.0078 -0.0107 ( 49.96%) 0.7068* C 3 s( 35.51%)p 1.82( 64.45%)d 0.00( 0.04%) -0.0001 0.5958 -0.0075 0.0006 0.6875 0.0034 -0.4133 -0.0325 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0081 -0.0107 6. (1.98507) BD ( 1) C 2 - H 7 ( 59.44%) 0.7710* C 2 s( 28.22%)p 2.54( 71.74%)d 0.00( 0.04%) 0.0004 -0.5311 -0.0116 0.0020 -0.0001 0.0000 0.8469 -0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0178 0.0110 ( 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. (1.98270) BD ( 1) C 3 - C 4 ( 50.77%) 0.7125* C 3 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) -0.0001 0.6131 -0.0079 0.0007 -0.0575 -0.0311 0.7869 0.0164 0.0000 0.0000 -0.0020 0.0000 0.0000 -0.0150 -0.0098 ( 49.23%) 0.7017* C 4 s( 32.49%)p 2.08( 67.46%)d 0.00( 0.05%) 0.0000 0.5697 -0.0200 0.0010 0.0027 -0.0269 -0.8202 -0.0353 0.0000 0.0000 0.0006 0.0000 0.0000 -0.0173 -0.0123 8. (1.76862) BD ( 2) C 3 - C 4 ( 48.13%) 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 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0213 0.0000 0.0031 0.0171 0.0000 0.0000 ( 51.87%) 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 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0054 0.0000 0.0016 -0.0185 0.0000 0.0000 9. (1.98570) BD ( 1) C 3 - H 8 ( 59.32%) 0.7702* C 3 s( 26.88%)p 2.72( 73.08%)d 0.00( 0.05%) 0.0003 -0.5182 -0.0133 0.0012 0.7227 -0.0089 0.4563 -0.0100 0.0000 0.0000 -0.0177 0.0000 0.0000 -0.0069 0.0111 ( 40.68%) 0.6378* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0026 -0.0187 -0.0116 0.0000 10. (1.98420) BD ( 1) C 4 - H 9 ( 59.41%) 0.7708* C 4 s( 25.38%)p 2.94( 74.57%)d 0.00( 0.05%) -0.0003 0.5038 -0.0051 -0.0025 -0.7907 0.0003 0.3469 0.0088 0.0000 0.0000 -0.0111 0.0000 0.0000 0.0150 -0.0119 ( 40.59%) 0.6371* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0005 0.0192 -0.0100 0.0000 11. (1.96997) BD ( 1) C 4 - B 12 ( 66.70%) 0.8167* C 4 s( 42.04%)p 1.38( 57.96%)d 0.00( 0.01%) 0.0000 0.6482 0.0158 0.0012 0.6115 -0.0293 0.4524 0.0090 0.0000 0.0000 0.0059 0.0000 0.0000 0.0041 -0.0057 ( 33.30%) 0.5771* B 12 s( 33.40%)p 1.99( 66.52%)d 0.00( 0.08%) 0.0000 0.5779 -0.0059 0.0048 -0.7056 -0.0393 -0.4071 0.0096 0.0000 0.0000 0.0230 0.0000 0.0000 0.0082 -0.0133 12. (1.98420) BD ( 1) C 5 - H 11 ( 59.41%) 0.7708* C 5 s( 25.39%)p 2.94( 74.57%)d 0.00( 0.05%) -0.0003 0.5038 -0.0051 -0.0025 0.7906 -0.0003 0.3471 0.0088 0.0000 0.0000 0.0111 0.0000 0.0000 0.0149 -0.0119 ( 40.59%) 0.6371* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0005 -0.0192 -0.0100 0.0000 13. (1.96996) BD ( 1) C 5 - B 12 ( 66.70%) 0.8167* C 5 s( 42.03%)p 1.38( 57.96%)d 0.00( 0.01%) 0.0000 -0.6481 -0.0158 -0.0012 0.6117 -0.0293 -0.4522 -0.0090 0.0000 0.0000 0.0059 0.0000 0.0000 -0.0041 0.0057 ( 33.30%) 0.5771* B 12 s( 33.40%)p 1.99( 66.52%)d 0.00( 0.08%) 0.0000 -0.5779 0.0059 -0.0048 -0.7057 -0.0393 0.4070 -0.0096 0.0000 0.0000 0.0230 0.0000 0.0000 -0.0082 0.0133 14. (1.98604) 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( 33.16%)p 2.01( 66.78%)d 0.00( 0.06%) -0.0005 0.5758 0.0069 -0.0060 -0.0001 0.0000 0.8172 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0213 -0.0105 15. (1.99910) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 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 -0.0002 0.0000 -0.0001 0.0000 0.0000 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 -0.0002 0.0000 0.0002 0.0000 0.0000 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 0.0002 0.0000 0.0002 0.0000 0.0000 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. (1.14688) 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 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0282 0.0000 0.0000 0.0088 0.0000 0.0000 22. (0.57262) 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 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0535 0.0000 0.0000 -0.0199 0.0000 0.0000 23. (0.00520) RY*( 1) C 1 s( 0.02%)p99.99( 91.92%)d99.99( 8.06%) 0.0000 0.0121 -0.0064 -0.0078 -0.0190 -0.8880 0.0212 0.3604 0.0000 0.0000 -0.2691 0.0000 0.0000 0.0810 -0.0400 24. (0.00313) RY*( 2) C 1 s( 0.17%)p99.99( 97.82%)d11.48( 2.00%) 0.0000 0.0010 0.0406 -0.0099 0.0253 -0.3688 0.0292 -0.9169 0.0000 0.0001 -0.0511 0.0000 0.0000 -0.1320 0.0024 25. (0.00097) RY*( 3) C 1 s( 0.00%)p 1.00( 2.46%)d39.71( 97.54%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0166 0.1559 0.0000 -0.4821 -0.8620 0.0000 0.0000 26. (0.00045) RY*( 4) C 1 s( 0.00%)p 1.00( 87.17%)d 0.15( 12.83%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0144 0.9335 0.0000 -0.2128 0.2881 0.0000 0.0000 27. (0.00030) RY*( 5) C 1 s( 86.25%)p 0.01( 1.02%)d 0.15( 12.74%) 0.0000 0.0021 0.9225 0.1071 -0.0215 0.0861 0.0025 0.0480 0.0000 0.0000 -0.3038 0.0000 0.0001 -0.1836 0.0363 28. (0.00013) RY*( 6) C 1 s( 11.10%)p 0.19( 2.09%)d 7.82( 86.81%) 0.0000 0.0035 0.3305 0.0427 0.0101 -0.1203 0.0206 -0.0766 0.0000 0.0000 0.5101 0.0000 0.0001 0.7768 0.0667 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( 2.31%)p 3.10( 7.17%)d39.13( 90.52%) 31. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 10.40%)d 8.61( 89.60%) 32. (0.00001) RY*(10) C 1 s( 35.36%)p 0.00( 0.07%)d 1.83( 64.58%) 33. (0.00435) RY*( 1) C 2 s( 0.02%)p99.99( 93.02%)d99.99( 6.96%) 0.0000 0.0117 -0.0033 0.0032 0.0000 -0.0002 0.0219 0.9642 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.2617 -0.0337 34. (0.00250) RY*( 2) C 2 s( 0.00%)p 1.00( 97.79%)d 0.02( 2.21%) 0.0000 0.0000 0.0001 0.0000 -0.0429 0.9879 0.0000 0.0002 0.0000 0.0000 -0.1488 0.0000 0.0000 0.0000 0.0000 35. (0.00126) RY*( 3) C 2 s( 0.00%)p 1.00( 93.95%)d 0.06( 6.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0252 0.9689 0.0000 0.0000 0.2460 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 0.0001 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( 98.76%)p 0.00( 0.10%)d 0.01( 1.15%) 0.0000 0.0014 0.9864 0.1205 0.0000 -0.0001 0.0165 -0.0262 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.1016 -0.0338 38. (0.00012) RY*( 6) C 2 s( 0.00%)p 1.00( 2.25%)d43.41( 97.75%) 0.0000 0.0000 0.0000 -0.0001 -0.0261 0.1478 0.0000 0.0000 0.0000 0.0000 0.9887 0.0000 0.0000 -0.0002 0.0000 39. (0.00005) RY*( 7) C 2 s( 58.41%)p 0.00( 0.07%)d 0.71( 41.52%) 40. (0.00001) RY*( 8) C 2 s( 2.91%)p 2.33( 6.78%)d31.03( 90.31%) 41. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 6.06%)d15.50( 93.94%) 42. (0.00001) RY*(10) C 2 s( 39.94%)p 0.00( 0.08%)d 1.50( 59.99%) 43. (0.00520) RY*( 1) C 3 s( 0.02%)p99.99( 91.92%)d99.99( 8.06%) 0.0000 0.0121 -0.0064 -0.0078 0.0190 0.8879 0.0213 0.3605 0.0000 0.0000 0.2691 0.0000 0.0000 0.0808 -0.0400 44. (0.00313) RY*( 2) C 3 s( 0.17%)p99.99( 97.82%)d11.53( 2.00%) 0.0000 0.0010 0.0405 -0.0099 -0.0253 0.3690 0.0292 -0.9168 0.0000 0.0000 0.0510 0.0000 0.0000 -0.1320 0.0024 45. (0.00097) RY*( 3) C 3 s( 0.00%)p 1.00( 2.46%)d39.71( 97.54%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0166 -0.1559 0.0000 -0.4823 0.8619 0.0000 0.0000 46. (0.00045) RY*( 4) C 3 s( 0.00%)p 1.00( 87.17%)d 0.15( 12.83%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0144 -0.9335 0.0000 -0.2128 -0.2882 0.0000 0.0000 47. (0.00030) RY*( 5) C 3 s( 86.25%)p 0.01( 1.02%)d 0.15( 12.74%) 0.0000 0.0021 0.9225 0.1071 0.0215 -0.0861 0.0025 0.0479 0.0000 0.0001 0.3037 0.0000 0.0001 -0.1838 0.0363 48. (0.00013) RY*( 6) C 3 s( 11.11%)p 0.19( 2.09%)d 7.82( 86.81%) 0.0000 0.0035 0.3305 0.0427 -0.0101 0.1203 0.0206 -0.0766 0.0000 0.0000 -0.5097 0.0000 0.0000 0.7770 0.0667 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( 2.31%)p 3.10( 7.17%)d39.13( 90.52%) 51. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 10.41%)d 8.61( 89.59%) 52. (0.00001) RY*(10) C 3 s( 35.36%)p 0.00( 0.07%)d 1.83( 64.58%) 53. (0.00345) RY*( 1) C 4 s( 0.48%)p99.99( 94.04%)d11.34( 5.48%) 0.0000 -0.0331 0.0610 0.0030 -0.0221 -0.9658 0.0123 -0.0832 0.0000 0.0000 0.2204 0.0000 0.0000 -0.0771 0.0160 54. (0.00206) RY*( 2) C 4 s( 1.83%)p52.13( 95.27%)d 1.59( 2.90%) 0.0000 0.0086 0.1315 -0.0302 -0.0033 -0.0499 -0.0342 0.9742 0.0000 0.0000 0.0598 0.0000 0.0000 -0.1594 0.0053 55. (0.00089) RY*( 3) C 4 s( 0.00%)p 1.00( 70.06%)d 0.43( 29.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0052 0.8370 0.0000 -0.1119 -0.5356 0.0000 0.0000 56. (0.00017) RY*( 4) C 4 s( 88.52%)p 0.01( 0.64%)d 0.12( 10.83%) 0.0000 0.0008 0.9310 -0.1360 -0.0072 0.0037 -0.0233 -0.0763 0.0000 0.0001 -0.1679 0.0000 0.0000 0.2649 -0.1000 57. (0.00006) RY*( 5) C 4 s( 0.00%)p 1.00( 15.96%)d 5.27( 84.04%) 58. (0.00006) RY*( 6) C 4 s( 1.03%)p 1.46( 1.50%)d94.59( 97.47%) 59. (0.00001) RY*( 7) C 4 s( 99.75%)p 0.00( 0.04%)d 0.00( 0.20%) 60. (0.00001) RY*( 8) C 4 s( 1.45%)p 0.11( 0.15%)d68.09( 98.40%) 61. (0.00001) RY*( 9) C 4 s( 7.03%)p 1.19( 8.36%)d12.04( 84.61%) 62. (0.00000) RY*(10) C 4 s( 0.00%)p 1.00( 14.02%)d 6.13( 85.98%) 63. (0.00345) RY*( 1) C 5 s( 0.48%)p99.99( 94.04%)d11.35( 5.48%) 0.0000 -0.0331 0.0610 0.0030 0.0221 0.9659 0.0123 -0.0828 0.0000 0.0000 -0.2205 0.0000 0.0000 -0.0770 0.0160 64. (0.00206) RY*( 2) C 5 s( 1.83%)p52.11( 95.27%)d 1.59( 2.90%) 0.0000 0.0086 0.1315 -0.0302 0.0033 0.0496 -0.0342 0.9742 0.0000 0.0000 -0.0598 0.0000 0.0000 -0.1594 0.0053 65. (0.00089) RY*( 3) C 5 s( 0.00%)p 1.00( 70.06%)d 0.43( 29.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0052 0.8370 0.0000 0.1121 -0.5356 0.0000 0.0000 66. (0.00017) RY*( 4) C 5 s( 88.52%)p 0.01( 0.64%)d 0.12( 10.84%) 0.0000 0.0008 0.9310 -0.1360 0.0072 -0.0037 -0.0234 -0.0764 0.0000 0.0000 0.1678 0.0000 0.0000 0.2651 -0.0999 67. (0.00006) RY*( 5) C 5 s( 0.00%)p 1.00( 15.96%)d 5.27( 84.04%) 68. (0.00006) RY*( 6) C 5 s( 1.04%)p 1.45( 1.50%)d94.11( 97.46%) 69. (0.00001) RY*( 7) C 5 s( 99.75%)p 0.00( 0.04%)d 0.00( 0.20%) 70. (0.00001) RY*( 8) C 5 s( 1.44%)p 0.11( 0.15%)d68.10( 98.40%) 71. (0.00001) RY*( 9) C 5 s( 7.03%)p 1.19( 8.36%)d12.04( 84.61%) 72. (0.00000) RY*(10) C 5 s( 0.00%)p 1.00( 14.02%)d 6.14( 85.98%) 73. (0.00197) RY*( 1) H 6 s( 99.98%)p 0.00( 0.02%) -0.0029 0.9999 -0.0038 0.0144 0.0000 74. (0.00017) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 75. (0.00007) RY*( 3) H 6 s( 0.01%)p 1.00( 99.99%) 76. (0.00001) RY*( 4) H 6 s( 0.06%)p99.99( 99.94%) 77. (0.00131) RY*( 1) H 7 s( 99.96%)p 0.00( 0.04%) -0.0015 0.9998 0.0000 0.0207 0.0000 78. (0.00021) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 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. (0.00197) RY*( 1) H 8 s( 99.98%)p 0.00( 0.02%) -0.0029 0.9999 0.0038 0.0144 0.0000 82. (0.00017) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 83. (0.00007) RY*( 3) H 8 s( 0.01%)p 1.00( 99.99%) 84. (0.00001) RY*( 4) H 8 s( 0.06%)p99.99( 99.94%) 85. (0.00144) RY*( 1) H 9 s( 99.28%)p 0.01( 0.72%) -0.0017 0.9964 0.0789 0.0313 0.0000 86. (0.00019) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 -0.0002 1.0000 87. (0.00016) RY*( 3) H 9 s( 0.43%)p99.99( 99.57%) 0.0006 0.0658 -0.4853 -0.8719 -0.0002 88. (0.00001) RY*( 4) H 9 s( 0.33%)p99.99( 99.67%) 89. (0.00012) RY*( 1) H 10 s( 99.91%)p 0.00( 0.09%) -0.0007 0.9995 0.0001 -0.0308 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( 99.28%)p 0.01( 0.72%) -0.0017 0.9964 -0.0789 0.0313 0.0000 94. (0.00019) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0001 1.0000 95. (0.00016) RY*( 3) H 11 s( 0.43%)p99.99( 99.57%) 0.0006 0.0658 0.4856 -0.8717 -0.0001 96. (0.00001) RY*( 4) H 11 s( 0.33%)p99.99( 99.67%) 97. (0.00331) RY*( 1) B 12 s( 3.33%)p27.21( 90.56%)d 1.84( 6.11%) 0.0000 -0.0078 0.1736 0.0556 0.0000 0.0000 0.0132 0.9515 0.0000 0.0000 0.0001 0.0000 0.0000 0.2444 0.0375 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 -0.0536 0.9968 0.0000 0.0001 0.0000 0.0000 0.0598 0.0000 0.0000 -0.0001 0.0000 99. (0.00025) RY*( 3) B 12 s( 93.39%)p 0.02( 1.65%)d 0.05( 4.96%) 0.0000 0.0027 0.9121 0.3194 0.0000 0.0000 -0.0133 -0.1278 0.0000 0.0001 -0.0001 0.0000 0.0000 -0.2226 0.0042 100. (0.00022) RY*( 4) B 12 s( 0.00%)p 1.00( 85.74%)d 0.17( 14.26%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0420 -0.9250 0.0000 0.0000 0.3776 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 -0.0001 1.0000 0.0001 0.0000 0.0000 102. (0.00013) RY*( 6) B 12 s( 94.15%)p 0.00( 0.02%)d 0.06( 5.83%) 0.0000 0.0024 -0.3184 0.9166 0.0000 0.0000 0.0113 -0.0103 0.0000 0.0000 0.0001 0.0000 0.0000 0.0202 0.2405 103. (0.00008) RY*( 7) B 12 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 104. (0.00002) RY*( 8) B 12 s( 3.29%)p 2.13( 7.00%)d27.25( 89.70%) 105. (0.00000) RY*( 9) B 12 s( 0.00%)p 1.00( 14.30%)d 5.99( 85.70%) 106. (0.00001) RY*(10) B 12 s( 5.88%)p 0.14( 0.83%)d15.87( 93.29%) 107. (0.01838) BD*( 1) C 1 - C 2 ( 50.04%) 0.7074* C 1 s( 35.50%)p 1.82( 64.46%)d 0.00( 0.04%) -0.0001 0.5958 -0.0075 0.0006 -0.6874 -0.0034 -0.4135 -0.0325 0.0000 0.0000 0.0146 0.0000 0.0000 0.0081 -0.0107 ( 49.96%) -0.7068* C 2 s( 35.88%)p 1.79( 64.09%)d 0.00( 0.04%) -0.0001 0.5989 -0.0072 0.0010 0.7062 0.0327 0.3754 -0.0141 0.0000 0.0000 0.0137 0.0000 0.0000 0.0078 -0.0107 108. (0.01822) BD*( 1) C 1 - C 5 ( 49.23%) 0.7017* C 1 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) 0.0001 -0.6131 0.0079 -0.0007 -0.0573 -0.0311 -0.7869 -0.0164 0.0000 0.0000 -0.0020 0.0000 0.0000 0.0150 0.0098 ( 50.77%) -0.7125* C 5 s( 32.49%)p 2.08( 67.46%)d 0.00( 0.05%) 0.0000 -0.5697 0.0200 -0.0010 0.0025 -0.0269 0.8201 0.0353 0.0000 0.0000 0.0006 0.0000 0.0000 0.0173 0.0123 109. (0.36761) BD*( 2) C 1 - C 5 ( 51.87%) 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 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0213 0.0000 -0.0031 0.0171 0.0000 0.0000 ( 48.13%) -0.6938* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0054 0.0000 -0.0016 -0.0185 0.0000 0.0000 110. (0.01840) BD*( 1) C 1 - H 6 ( 40.68%) 0.6378* C 1 s( 26.88%)p 2.72( 73.08%)d 0.00( 0.05%) 0.0003 -0.5182 -0.0133 0.0012 -0.7228 0.0089 0.4562 -0.0100 0.0000 0.0000 0.0177 0.0000 0.0000 -0.0069 0.0111 ( 59.32%) -0.7702* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0026 0.0187 -0.0116 0.0000 111. (0.01838) BD*( 1) C 2 - C 3 ( 49.96%) 0.7068* C 2 s( 35.88%)p 1.79( 64.09%)d 0.00( 0.04%) 0.0001 -0.5989 0.0072 -0.0010 0.7063 0.0327 -0.3752 0.0141 0.0000 0.0000 0.0137 0.0000 0.0000 -0.0078 0.0107 ( 50.04%) -0.7074* C 3 s( 35.51%)p 1.82( 64.45%)d 0.00( 0.04%) 0.0001 -0.5958 0.0075 -0.0006 -0.6875 -0.0034 0.4133 0.0325 0.0000 0.0000 0.0146 0.0000 0.0000 -0.0081 0.0107 112. (0.01273) BD*( 1) C 2 - H 7 ( 40.56%) 0.6369* C 2 s( 28.22%)p 2.54( 71.74%)d 0.00( 0.04%) -0.0004 0.5311 0.0116 -0.0020 0.0001 0.0000 -0.8469 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0178 -0.0110 ( 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. (0.01822) BD*( 1) C 3 - C 4 ( 49.23%) 0.7017* C 3 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) 0.0001 -0.6131 0.0079 -0.0007 0.0575 0.0311 -0.7869 -0.0164 0.0000 0.0000 0.0020 0.0000 0.0000 0.0150 0.0098 ( 50.77%) -0.7125* C 4 s( 32.49%)p 2.08( 67.46%)d 0.00( 0.05%) 0.0000 -0.5697 0.0200 -0.0010 -0.0027 0.0269 0.8202 0.0353 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0173 0.0123 114. (0.36769) BD*( 2) C 3 - C 4 ( 51.87%) 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 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0213 0.0000 0.0031 0.0171 0.0000 0.0000 ( 48.13%) -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 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0054 0.0000 0.0016 -0.0185 0.0000 0.0000 115. (0.01839) BD*( 1) C 3 - H 8 ( 40.68%) 0.6378* C 3 s( 26.88%)p 2.72( 73.08%)d 0.00( 0.05%) -0.0003 0.5182 0.0133 -0.0012 -0.7227 0.0089 -0.4563 0.0100 0.0000 0.0000 0.0177 0.0000 0.0000 0.0069 -0.0111 ( 59.32%) -0.7702* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0026 0.0187 0.0116 0.0000 116. (0.01521) BD*( 1) C 4 - H 9 ( 40.59%) 0.6371* C 4 s( 25.38%)p 2.94( 74.57%)d 0.00( 0.05%) 0.0003 -0.5038 0.0051 0.0025 0.7907 -0.0003 -0.3469 -0.0088 0.0000 0.0000 0.0111 0.0000 0.0000 -0.0150 0.0119 ( 59.41%) -0.7708* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0005 -0.0192 0.0100 0.0000 117. (0.01031) BD*( 1) C 4 - B 12 ( 33.30%) 0.5771* C 4 s( 42.04%)p 1.38( 57.96%)d 0.00( 0.01%) 0.0000 -0.6482 -0.0158 -0.0012 -0.6115 0.0293 -0.4524 -0.0090 0.0000 0.0000 -0.0059 0.0000 0.0000 -0.0041 0.0057 ( 66.70%) -0.8167* B 12 s( 33.40%)p 1.99( 66.52%)d 0.00( 0.08%) 0.0000 -0.5779 0.0059 -0.0048 0.7056 0.0393 0.4071 -0.0096 0.0000 0.0000 -0.0230 0.0000 0.0000 -0.0082 0.0133 118. (0.01521) BD*( 1) C 5 - H 11 ( 40.59%) 0.6371* C 5 s( 25.39%)p 2.94( 74.57%)d 0.00( 0.05%) 0.0003 -0.5038 0.0051 0.0025 -0.7906 0.0003 -0.3471 -0.0088 0.0000 0.0000 -0.0111 0.0000 0.0000 -0.0149 0.0119 ( 59.41%) -0.7708* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0005 0.0192 0.0100 0.0000 119. (0.01031) BD*( 1) C 5 - B 12 ( 33.30%) 0.5771* C 5 s( 42.03%)p 1.38( 57.96%)d 0.00( 0.01%) 0.0000 0.6481 0.0158 0.0012 -0.6117 0.0293 0.4522 0.0090 0.0000 0.0000 -0.0059 0.0000 0.0000 0.0041 -0.0057 ( 66.70%) -0.8167* B 12 s( 33.40%)p 1.99( 66.52%)d 0.00( 0.08%) 0.0000 0.5779 -0.0059 0.0048 0.7057 0.0393 -0.4070 0.0096 0.0000 0.0000 -0.0230 0.0000 0.0000 0.0082 -0.0133 120. (0.00490) 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( 33.16%)p 2.01( 66.78%)d 0.00( 0.06%) 0.0005 -0.5758 -0.0069 0.0060 0.0001 0.0000 -0.8172 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0213 0.0105 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 90.0 209.8 90.0 212.8 3.1 90.0 26.1 3.7 2. BD ( 1) C 1 - C 5 90.0 87.6 90.0 83.7 3.9 90.0 271.6 4.0 3. BD ( 2) C 1 - C 5 90.0 87.6 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 150.2 90.0 154.0 3.7 90.0 327.2 3.1 7. BD ( 1) C 3 - C 4 90.0 92.4 90.0 96.3 3.9 90.0 268.4 4.0 8. BD ( 2) C 3 - C 4 90.0 92.4 0.0 0.0 90.0 0.0 0.0 90.0 11. BD ( 1) C 4 - B 12 90.0 32.5 90.0 38.4 5.9 90.0 208.1 4.4 13. BD ( 1) C 5 - B 12 90.0 147.6 90.0 141.6 5.9 90.0 331.9 4.4 21. LP ( 1) C 2 -- -- 0.0 0.0 -- -- -- -- 22. LP*( 1) B 12 -- -- 0.0 0.0 -- -- -- -- 109. BD*( 2) C 1 - C 5 90.0 87.6 0.0 0.0 90.0 0.0 0.0 90.0 114. BD*( 2) C 3 - C 4 90.0 92.4 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 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 0.64 1.92 0.031 2. BD ( 1) C 1 - C 5 / 34. RY*( 2) C 2 1.30 1.38 0.038 2. BD ( 1) C 1 - C 5 / 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 0.88 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 24.27 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 0.61 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 2.74 1.06 0.048 5. BD ( 1) C 2 - C 3 / 24. RY*( 2) C 1 1.77 1.40 0.045 5. BD ( 1) C 2 - C 3 / 53. RY*( 1) C 4 1.40 1.94 0.047 5. BD ( 1) C 2 - C 3 /107. BD*( 1) C 1 - C 2 2.89 1.25 0.054 5. BD ( 1) C 2 - C 3 /110. BD*( 1) C 1 - H 6 2.23 1.11 0.044 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 2 - H 7 1.18 1.12 0.032 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - C 4 3.21 1.27 0.057 5. BD ( 1) C 2 - C 3 /115. BD*( 1) C 3 - H 8 0.88 1.11 0.028 5. BD ( 1) C 2 - C 3 /116. BD*( 1) C 4 - H 9 1.97 1.13 0.042 6. BD ( 1) C 2 - H 7 / 23. RY*( 1) C 1 1.08 1.74 0.039 6. BD ( 1) C 2 - H 7 / 43. RY*( 1) C 3 1.08 1.74 0.039 6. BD ( 1) C 2 - H 7 /107. BD*( 1) C 1 - C 2 0.64 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 0.64 1.10 0.024 6. BD ( 1) C 2 - H 7 /113. BD*( 1) C 3 - C 4 3.37 1.12 0.055 7. BD ( 1) C 3 - C 4 / 33. RY*( 1) C 2 0.64 1.92 0.031 7. BD ( 1) C 3 - C 4 / 34. RY*( 2) C 2 1.30 1.38 0.038 7. BD ( 1) C 3 - C 4 / 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 0.88 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 37.21 0.13 0.083 8. BD ( 2) C 3 - C 4 / 22. LP*( 1) B 12 24.28 0.25 0.077 8. BD ( 2) C 3 - C 4 / 35. RY*( 3) C 2 1.40 0.91 0.034 8. BD ( 2) C 3 - C 4 /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 0.61 1.12 0.023 9. BD ( 1) C 3 - H 8 /117. BD*( 1) C 4 - B 12 2.74 1.06 0.048 10. BD ( 1) C 4 - H 9 / 43. RY*( 1) C 3 1.07 1.71 0.038 10. BD ( 1) C 4 - H 9 / 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 1.19 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 4.66 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 1.19 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 4.66 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 0.050 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 2.87 0.97 0.047 14. BD ( 1) H 10 - B 12 /113. BD*( 1) C 3 - C 4 2.87 0.97 0.047 15. CR ( 1) C 1 / 34. RY*( 2) C 2 1.54 10.75 0.115 15. CR ( 1) C 1 / 64. RY*( 2) C 5 2.08 10.91 0.134 15. CR ( 1) C 1 /111. BD*( 1) C 2 - C 3 0.75 10.62 0.080 15. CR ( 1) C 1 /112. BD*( 1) C 2 - H 7 0.75 10.48 0.079 15. CR ( 1) C 1 /118. BD*( 1) C 5 - H 11 0.55 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 0.079 17. CR ( 1) C 3 /116. BD*( 1) C 4 - H 9 0.55 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 0.087 18. CR ( 1) C 4 /115. BD*( 1) C 3 - H 8 0.87 10.43 0.085 18. CR ( 1) C 4 /117. BD*( 1) C 4 - B 12 0.98 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 0.087 19. CR ( 1) C 5 /110. BD*( 1) C 1 - H 6 0.87 10.43 0.085 19. CR ( 1) C 5 /119. BD*( 1) C 5 - B 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 1.27 7.03 0.085 20. CR ( 1) B 12 /118. BD*( 1) C 5 - H 11 1.27 7.03 0.085 21. LP ( 1) C 2 / 25. RY*( 3) C 1 1.02 2.03 0.053 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 0.053 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 71.49 0.15 0.106 21. LP ( 1) C 2 /114. BD*( 2) C 3 - C 4 71.51 0.15 0.106 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 5 174.86 0.02 0.086 22. LP*( 1) B 12 /114. BD*( 2) C 3 - C 4 174.95 0.02 0.086 109. BD*( 2) C 1 - C 5 / 26. RY*( 4) C 1 2.42 0.71 0.086 109. BD*( 2) C 1 - C 5 / 65. RY*( 3) C 5 2.01 0.99 0.093 114. BD*( 2) C 3 - C 4 / 46. RY*( 4) C 3 2.42 0.71 0.086 114. BD*( 2) C 3 - C 4 / 55. RY*( 3) C 4 2.01 0.99 0.093 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H6B) 1. BD ( 1) C 1 - C 2 1.97970 -0.46973 108(g),111(g),115(v),118(v) 44(v),63(v),112(g),110(g) 2. BD ( 1) C 1 - C 5 1.98270 -0.46498 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 1.76867 -0.02908 21(v),22(v),35(v),100(v) 109(g) 4. BD ( 1) C 1 - H 6 1.98570 -0.31413 111(v),119(v),33(v),63(v) 108(g) 5. BD ( 1) C 2 - C 3 1.97971 -0.46976 113(g),107(g),110(v),116(v) 24(v),53(v),112(g),115(g) 6. BD ( 1) C 2 - H 7 1.98507 -0.31744 113(v),108(v),43(v),23(v) 111(g),107(g) 7. BD ( 1) C 3 - C 4 1.98270 -0.46495 117(g),111(g),112(v),115(g) 34(v),120(v),116(g),98(v) 33(v) 8. BD ( 2) C 3 - C 4 1.76862 -0.02907 21(v),22(v),35(v),100(v) 114(g) 9. BD ( 1) C 3 - H 8 1.98570 -0.31412 107(v),117(v),33(v),53(v) 113(g) 10. BD ( 1) C 4 - H 9 1.98420 -0.28848 111(v),117(g),43(v),119(v) 97(v),113(g) 11. BD ( 1) C 4 - B 12 1.96997 -0.31779 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 1.98420 -0.28849 107(v),119(g),23(v),117(v) 97(v),108(g) 13. BD ( 1) C 5 - B 12 1.96996 -0.31776 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 1.98604 -0.17253 113(v),108(v),53(v),63(v) 15. CR ( 1) C 1 1.99910 -9.83478 64(v),34(v),119(v),112(v) 111(v),118(v) 16. CR ( 1) C 2 1.99907 -9.82827 44(v),24(v),113(v),108(v) 115(v),110(v),27(v),47(v) 43(v),23(v) 17. CR ( 1) C 3 1.99910 -9.83478 54(v),34(v),117(v),112(v) 107(v),116(v) 18. CR ( 1) C 4 1.99902 -9.79407 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 -6.36942 116(v),118(v),113(v),108(v) 53(v),63(v) 21. LP ( 1) C 2 1.14688 0.09689 114(v),109(v),35(g),46(v) 26(v),45(v),25(v) 22. LP*( 1) B 12 0.57262 0.22267 114(v),109(v),100(g),57(v) 67(v) 23. RY*( 1) C 1 0.00520 1.41811 24. RY*( 2) C 1 0.00313 0.93065 25. RY*( 3) C 1 0.00097 2.12663 26. RY*( 4) C 1 0.00045 0.96093 27. RY*( 5) C 1 0.00030 1.40692 28. RY*( 6) C 1 0.00013 2.44292 29. RY*( 7) C 1 0.00005 3.88148 30. RY*( 8) C 1 0.00001 2.59362 31. RY*( 9) C 1 0.00000 1.99317 32. RY*( 10) C 1 0.00001 3.06291 33. RY*( 1) C 2 0.00435 1.45200 34. RY*( 2) C 2 0.00250 0.91423 35. RY*( 3) C 2 0.00126 0.88093 36. RY*( 4) C 2 0.00052 2.15625 37. RY*( 5) C 2 0.00036 1.23261 38. RY*( 6) C 2 0.00012 2.60789 39. RY*( 7) C 2 0.00005 3.75915 40. RY*( 8) C 2 0.00001 2.64337 41. RY*( 9) C 2 0.00000 2.05216 42. RY*( 10) C 2 0.00001 3.18478 43. RY*( 1) C 3 0.00520 1.41807 44. RY*( 2) C 3 0.00313 0.93067 45. RY*( 3) C 3 0.00097 2.12664 46. RY*( 4) C 3 0.00045 0.96093 47. RY*( 5) C 3 0.00030 1.40693 48. RY*( 6) C 3 0.00013 2.44285 49. RY*( 7) C 3 0.00005 3.88154 50. RY*( 8) C 3 0.00001 2.59367 51. RY*( 9) C 3 0.00000 1.99317 52. RY*( 10) C 3 0.00001 3.06289 53. RY*( 1) C 4 0.00345 1.46926 54. RY*( 2) C 4 0.00206 1.07490 55. RY*( 3) C 4 0.00089 1.23522 56. RY*( 4) C 4 0.00017 1.62269 57. RY*( 5) C 4 0.00006 1.93666 58. RY*( 6) C 4 0.00006 2.61649 59. RY*( 7) C 4 0.00001 4.46444 60. RY*( 8) C 4 0.00001 2.47189 61. RY*( 9) C 4 0.00001 2.49207 62. RY*( 10) C 4 0.00000 1.98521 63. RY*( 1) C 5 0.00345 1.46925 64. RY*( 2) C 5 0.00206 1.07485 65. RY*( 3) C 5 0.00089 1.23520 66. RY*( 4) C 5 0.00017 1.62274 67. RY*( 5) C 5 0.00006 1.93664 68. RY*( 6) C 5 0.00006 2.61641 69. RY*( 7) C 5 0.00001 4.46441 70. RY*( 8) C 5 0.00001 2.47185 71. RY*( 9) C 5 0.00001 2.49210 72. RY*( 10) C 5 0.00000 1.98522 73. RY*( 1) H 6 0.00197 0.76288 74. RY*( 2) H 6 0.00017 2.41162 75. RY*( 3) H 6 0.00007 2.71209 76. RY*( 4) H 6 0.00001 3.18115 77. RY*( 1) H 7 0.00131 0.75717 78. RY*( 2) H 7 0.00021 2.41603 79. RY*( 3) H 7 0.00008 2.71346 80. RY*( 4) H 7 0.00001 3.18625 81. RY*( 1) H 8 0.00197 0.76289 82. RY*( 2) H 8 0.00017 2.41162 83. RY*( 3) H 8 0.00007 2.71210 84. RY*( 4) H 8 0.00001 3.18115 85. RY*( 1) H 9 0.00144 0.83130 86. RY*( 2) H 9 0.00019 2.42935 87. RY*( 3) H 9 0.00016 2.65095 88. RY*( 4) H 9 0.00001 3.18030 89. RY*( 1) H 10 0.00012 0.94479 90. RY*( 2) H 10 0.00004 2.43481 91. RY*( 3) H 10 0.00001 3.11701 92. RY*( 4) H 10 0.00001 2.60788 93. RY*( 1) H 11 0.00144 0.83131 94. RY*( 2) H 11 0.00019 2.42935 95. RY*( 3) H 11 0.00016 2.65094 96. RY*( 4) H 11 0.00001 3.18029 97. RY*( 1) B 12 0.00331 0.90904 98. RY*( 2) B 12 0.00207 0.64583 99. RY*( 3) B 12 0.00025 0.87126 100. RY*( 4) B 12 0.00022 0.81817 101. RY*( 5) B 12 0.00022 1.75823 102. RY*( 6) B 12 0.00013 3.59386 103. RY*( 7) B 12 0.00008 2.22577 104. RY*( 8) B 12 0.00002 2.14113 105. RY*( 9) B 12 0.00000 1.59162 106. RY*( 10) B 12 0.00001 2.04821 107. BD*( 1) C 1 - C 2 0.01838 0.78058 108. BD*( 1) C 1 - C 5 0.01822 0.80125 109. BD*( 2) C 1 - C 5 0.36761 0.24760 114(r),22(v),21(v),26(g) 65(g) 110. BD*( 1) C 1 - H 6 0.01840 0.64057 111. BD*( 1) C 2 - C 3 0.01838 0.78063 112. BD*( 1) C 2 - H 7 0.01273 0.64555 113. BD*( 1) C 3 - C 4 0.01822 0.80121 114. BD*( 2) C 3 - C 4 0.36769 0.24759 109(r),22(v),21(v),46(g) 55(g) 115. BD*( 1) C 3 - H 8 0.01839 0.64057 116. BD*( 1) C 4 - H 9 0.01521 0.65931 117. BD*( 1) C 4 - B 12 0.01031 0.74567 118. BD*( 1) C 5 - H 11 0.01521 0.65931 119. BD*( 1) C 5 - B 12 0.01031 0.74561 120. BD*( 1) H 10 - B 12 0.00490 0.69175 ------------------------------- Total Lewis 40.45421 ( 96.3195%) Valence non-Lewis 1.48658 ( 3.5395%) Rydberg non-Lewis 0.05921 ( 0.1410%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 -1.00000 1\1\GINC-CX1-15-36-2\SP\RB3LYP\6-31G(d,p)\C5H6B1(1-)\SCAN-USER-1\21-No v-2012\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\MO of Boratabenzne\\-1,1\C,0,-1.21987406,-0.67688652,0.00001333\C,0,-0.00015 955,-1.37489287,-0.00003402\C,0,1.21968535,-0.67718594,0.00003612\C,0, 1.2775705,0.72051714,0.00000194\C,0,-1.27739912,0.72079896,0.00001226\ H,0,-2.14195508,-1.27074915,0.00001907\H,0,-0.00030882,-2.46654248,-0. 0000763\H,0,2.14164818,-1.27123361,0.00002175\H,0,2.28297427,1.1593024 6,-0.00002037\H,0,0.00029677,2.7512766,-0.00004862\H,0,-2.28265846,1.1 5991601,0.00002054\B,0,0.00021288,1.53278511,-0.00001877\\Version=EM64 L-G09RevC.01\State=1-A\HF=-219.0205298\RMSD=8.162e-09\Dipole=-0.000157 9,-1.119906,-0.0000017\Quadrupole=1.048357,-3.494108,2.445751,-0.00066 04,-0.0000313,0.0000821\PG=C01 [X(C5H6B1)]\\@ I LOVE THOSE WHO LONG FOR THE IMPOSSIBLE. -- GOETHE Job cpu time: 0 days 0 hours 1 minutes 9.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 21 19:57:11 2012.