Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/101166/Gau-23503.inp" -scrdir="/home/scan-user-1/run/101166/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 23504. 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 21-Oct-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8133812.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=1,40=1/1,7; 99/5=1,9=1/99; ------------------------ Borabenzene Optimization ------------------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C 1.21969 -0.67721 -0.00003 C 1.27758 0.72053 -0.00001 C -1.27742 0.72081 0. C -1.21988 -0.6769 -0.00005 C -0.00016 -1.37487 0.00005 H 2.14163 -1.27127 -0.00002 H 2.28299 1.15931 0. H 0.00031 2.75126 0.00004 H -2.28268 1.15994 0.00004 H -2.14195 -1.27077 -0.00002 H -0.00031 -2.46653 0.00012 B 0.00023 1.53278 0.00002 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219687 -0.677209 -0.000030 2 6 0 1.277584 0.720525 -0.000012 3 6 0 -1.277416 0.720814 -0.000001 4 6 0 -1.219881 -0.676897 -0.000053 5 6 0 -0.000163 -1.374875 0.000049 6 1 0 2.141630 -1.271274 -0.000018 7 1 0 2.282994 1.159315 0.000001 8 1 0 0.000307 2.751264 0.000043 9 1 0 -2.282680 1.159938 0.000043 10 1 0 -2.141948 -1.270772 -0.000023 11 1 0 -0.000314 -2.466525 0.000116 12 5 0 0.000229 1.532780 0.000024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398933 0.000000 3 C 2.861816 2.555000 0.000000 4 C 2.439567 2.861838 1.398894 0.000000 5 C 1.405265 2.454249 2.454239 1.405307 0.000000 6 H 1.096765 2.171138 3.957056 3.413655 2.144297 7 H 2.122131 1.096989 3.587311 3.954972 3.411000 8 H 3.638862 2.399028 2.399021 3.638838 4.126139 9 H 3.954956 3.587277 1.096989 2.122146 3.411035 10 H 3.413635 3.957077 2.171136 1.096766 2.144313 11 H 2.165653 3.433703 3.433675 2.165667 1.091651 12 B 2.524109 1.513735 1.513825 2.524151 2.907655 6 7 8 9 10 6 H 0.000000 7 H 2.434696 0.000000 8 H 4.556982 2.782978 0.000000 9 H 5.048298 4.565673 2.782866 0.000000 10 H 4.283578 5.048309 4.556976 2.434781 0.000000 11 H 2.452866 4.284882 5.217790 4.284907 2.452839 12 B 3.528217 2.313113 1.218484 2.313154 3.528289 11 12 11 H 0.000000 12 B 3.999305 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 1.219687 -0.677209 -0.000030 2 6 0 1.277584 0.720525 -0.000012 3 6 0 -1.277416 0.720814 -0.000001 4 6 0 -1.219881 -0.676897 -0.000053 5 6 0 -0.000163 -1.374875 0.000049 6 1 0 2.141630 -1.271274 -0.000018 7 1 0 2.282994 1.159315 0.000001 8 1 0 0.000307 2.751264 0.000043 9 1 0 -2.282680 1.159938 0.000043 10 1 0 -2.141948 -1.270772 -0.000023 11 1 0 -0.000314 -2.466525 0.000116 12 5 0 0.000229 1.532780 0.000024 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5104193 5.3407125 2.7121194 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3722918572 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.04D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27364700. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.020529824 A.U. after 13 cycles NFock= 13 Conv=0.80D-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 -9.94514 -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 -0.18989 Alpha occ. eigenvalues -- -0.16871 -0.13208 -0.09171 -0.08388 -0.03493 Alpha occ. eigenvalues -- 0.01093 Alpha virt. eigenvalues -- 0.21469 0.23249 0.26833 0.31516 0.33505 Alpha virt. eigenvalues -- 0.35289 0.35787 0.37026 0.41018 0.45214 Alpha virt. eigenvalues -- 0.48963 0.50936 0.51657 0.61205 0.61753 Alpha virt. eigenvalues -- 0.67918 0.69094 0.73827 0.76096 0.78816 Alpha virt. eigenvalues -- 0.80228 0.80421 0.81753 0.82601 0.83741 Alpha virt. eigenvalues -- 0.85615 0.86862 0.93698 0.98933 1.00632 Alpha virt. eigenvalues -- 1.01162 1.03226 1.03475 1.05595 1.11342 Alpha virt. eigenvalues -- 1.13404 1.16342 1.18818 1.26624 1.28276 Alpha virt. eigenvalues -- 1.30654 1.39453 1.39744 1.40915 1.48843 Alpha virt. eigenvalues -- 1.55972 1.58329 1.61770 1.62215 1.63741 Alpha virt. eigenvalues -- 1.75573 1.84677 1.86779 2.00387 2.06996 Alpha virt. eigenvalues -- 2.07251 2.08975 2.11647 2.11753 2.15282 Alpha virt. eigenvalues -- 2.18610 2.20395 2.28182 2.36371 2.45644 Alpha virt. eigenvalues -- 2.48159 2.50334 2.52034 2.52998 2.53628 Alpha virt. eigenvalues -- 2.58811 2.59224 2.60336 2.66664 2.66837 Alpha virt. eigenvalues -- 2.67677 2.73898 2.74819 2.77916 2.81005 Alpha virt. eigenvalues -- 2.88049 2.91968 2.93074 3.13357 3.19432 Alpha virt. eigenvalues -- 3.24209 3.31681 3.41438 3.42268 3.50917 Alpha virt. eigenvalues -- 3.62026 3.66263 3.86818 4.07534 4.38381 Alpha virt. eigenvalues -- 4.41717 4.61096 4.68170 4.95137 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -9.98369 -9.98368 -9.97445 -9.94514 -9.94512 1 1 C 1S 0.69449 0.70893 -0.02760 -0.00351 -0.00621 2 2S 0.03435 0.03521 -0.00191 -0.00059 -0.00057 3 2PX 0.00011 0.00002 0.00027 0.00000 -0.00005 4 2PY -0.00010 -0.00016 0.00014 -0.00016 -0.00035 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.01124 -0.01076 0.00830 0.00797 0.00476 7 3PX 0.00157 0.00124 -0.00370 -0.00238 -0.00082 8 3PY -0.00088 -0.00102 0.00068 0.00325 0.00175 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00623 -0.00648 -0.00012 -0.00003 -0.00013 11 4YY -0.00626 -0.00647 -0.00007 -0.00018 -0.00047 12 4ZZ -0.00664 -0.00674 0.00008 -0.00012 -0.00003 13 4XY -0.00002 -0.00004 -0.00011 -0.00004 -0.00007 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 0.00472 0.00486 -0.00017 0.48914 0.86411 17 2S 0.00006 -0.00001 0.00018 0.02499 0.04314 18 2PX 0.00000 -0.00001 -0.00003 0.00018 0.00043 19 2PY 0.00016 0.00024 0.00003 -0.00028 -0.00026 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00252 0.00310 -0.00396 -0.01561 -0.01482 22 3PX 0.00008 -0.00042 0.00167 0.00426 0.00194 23 3PY -0.00135 -0.00197 0.00113 0.00327 0.00069 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00022 -0.00021 0.00009 -0.00417 -0.00775 26 4YY -0.00031 -0.00030 0.00013 -0.00429 -0.00770 27 4ZZ -0.00010 -0.00011 0.00007 -0.00442 -0.00814 28 4XY 0.00003 0.00003 0.00003 0.00011 0.00012 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 0.00482 -0.00477 -0.00017 0.86422 -0.48894 32 2S 0.00006 0.00001 0.00018 0.04364 -0.02412 33 2PX 0.00000 -0.00001 0.00003 -0.00038 0.00027 34 2PY 0.00017 -0.00023 0.00003 -0.00038 0.00008 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00258 -0.00305 -0.00395 -0.02101 0.00466 37 3PX -0.00008 -0.00042 -0.00167 -0.00465 -0.00053 38 3PY -0.00138 0.00195 0.00113 0.00317 0.00109 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00022 0.00020 0.00009 -0.00757 0.00450 41 4YY -0.00031 0.00030 0.00013 -0.00764 0.00440 42 4ZZ -0.00010 0.00011 0.00007 -0.00797 0.00470 43 4XY -0.00003 0.00003 -0.00003 -0.00015 0.00004 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 0.70840 -0.69504 -0.02759 -0.00621 0.00352 47 2S 0.03504 -0.03453 -0.00191 -0.00080 0.00019 48 2PX -0.00011 0.00002 -0.00027 0.00002 -0.00004 49 2PY -0.00010 0.00016 0.00014 -0.00032 0.00022 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.01145 0.01054 0.00830 0.00928 0.00003 52 3PX -0.00159 0.00121 0.00370 0.00247 0.00052 53 3PY -0.00090 0.00100 0.00068 0.00369 0.00018 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00636 0.00636 -0.00012 -0.00009 0.00009 56 4YY -0.00639 0.00635 -0.00007 -0.00040 0.00031 57 4ZZ -0.00678 0.00661 0.00008 -0.00012 -0.00003 58 4XY 0.00002 -0.00004 0.00011 0.00007 -0.00003 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 0.03845 0.00039 0.99209 0.00012 0.00003 62 2S 0.00133 0.00001 0.04953 0.00021 0.00006 63 2PX 0.00000 -0.00038 0.00000 0.00000 0.00002 64 2PY -0.00027 0.00000 -0.00009 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00698 0.00007 -0.01833 -0.00495 -0.00137 67 3PX -0.00002 0.00190 0.00000 0.00004 -0.00014 68 3PY 0.00279 0.00003 -0.00443 -0.00342 -0.00095 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00103 -0.00001 -0.00906 0.00013 0.00004 71 4YY -0.00077 -0.00001 -0.00898 0.00010 0.00003 72 4ZZ -0.00059 -0.00001 -0.00944 0.00007 0.00002 73 4XY 0.00000 -0.00013 0.00000 -0.00002 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 -0.00038 -0.00038 0.00004 0.00002 -0.00002 77 2S 0.00108 0.00094 0.00063 0.00080 0.00021 78 3PX 0.00019 0.00022 -0.00007 -0.00003 -0.00005 79 3PY -0.00014 -0.00011 0.00004 -0.00002 0.00003 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 7 H 1S -0.00004 0.00001 -0.00005 -0.00045 -0.00046 82 2S -0.00002 0.00018 -0.00026 -0.00001 0.00119 83 3PX -0.00005 -0.00006 0.00001 0.00022 0.00033 84 3PY -0.00001 0.00000 -0.00004 0.00006 0.00016 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S -0.00007 0.00000 -0.00004 -0.00019 -0.00005 87 2S 0.00093 0.00001 0.00102 0.00295 0.00082 88 3PX 0.00000 -0.00001 0.00000 0.00004 -0.00014 89 3PY -0.00001 0.00000 0.00001 0.00002 0.00001 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S -0.00004 -0.00002 -0.00005 -0.00062 0.00016 92 2S -0.00002 -0.00018 -0.00026 0.00060 -0.00102 93 3PX 0.00005 -0.00006 -0.00001 -0.00036 0.00017 94 3PY -0.00001 0.00000 -0.00004 0.00013 -0.00010 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S -0.00039 0.00037 0.00004 0.00000 0.00003 97 2S 0.00110 -0.00092 0.00063 0.00079 0.00023 98 3PX -0.00019 0.00022 0.00007 0.00005 -0.00002 99 3PY -0.00014 0.00011 0.00004 0.00000 -0.00004 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S -0.00002 0.00000 -0.00062 -0.00014 -0.00004 102 2S 0.00055 0.00001 0.00090 -0.00069 -0.00019 103 3PX 0.00000 -0.00001 0.00000 -0.00001 0.00002 104 3PY 0.00010 0.00000 -0.00033 0.00001 0.00000 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 -0.00038 -0.00011 108 2PX 0.00000 -0.00010 0.00000 0.00004 -0.00016 109 2PY 0.00020 0.00000 -0.00010 -0.00013 -0.00004 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00090 0.00001 0.00223 0.01076 0.00298 112 3PX -0.00001 0.00071 0.00000 -0.00082 0.00296 113 3PY -0.00152 -0.00002 -0.00243 -0.00858 -0.00238 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00012 0.00000 0.00010 -0.00019 -0.00005 116 4YY 0.00014 0.00000 0.00011 0.00019 0.00005 117 4ZZ -0.00015 0.00000 -0.00001 -0.00011 -0.00003 118 4XY 0.00000 -0.00004 0.00000 -0.00005 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 -0.00132 -0.07108 2 2S -0.00072 0.22053 -0.24207 0.00270 0.14797 3 2PX 0.00013 -0.05967 -0.02025 -0.07707 -0.01266 4 2PY 0.00006 0.00500 -0.04539 -0.15011 -0.16790 5 2PZ 0.00000 0.00000 0.00000 0.00000 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37 3PX 0.15434 38 3PY 0.16567 39 3PZ 0.49076 40 4XX -0.00258 41 4YY -0.00162 42 4ZZ -0.02167 43 4XY 0.00738 44 4XZ 0.00065 45 4YZ 0.00415 46 4 C 1S 1.99189 47 2S 0.71145 48 2PX 0.71732 49 2PY 0.75676 50 2PZ 0.57134 51 3S 0.49825 52 3PX 0.20959 53 3PY 0.18554 54 3PZ 0.47033 55 4XX -0.00306 56 4YY -0.00175 57 4ZZ -0.02462 58 4XY 0.01552 59 4XZ 0.00320 60 4YZ 0.00662 61 5 C 1S 1.99185 62 2S 0.69918 63 2PX 0.74890 64 2PY 0.70391 65 2PZ 0.62491 66 3S 0.49672 67 3PX 0.17473 68 3PY 0.16418 69 3PZ 0.51414 70 4XX 0.00055 71 4YY 0.00004 72 4ZZ -0.02441 73 4XY 0.01003 74 4XZ 0.00644 75 4YZ 0.00153 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 0.54360 82 2S 0.48390 83 3PX 0.00668 84 3PY 0.00364 85 3PZ 0.00327 86 8 H 1S 0.52185 87 2S 0.69703 88 3PX 0.00075 89 3PY 0.00415 90 3PZ 0.00090 91 9 H 1S 0.54359 92 2S 0.48390 93 3PX 0.00668 94 3PY 0.00365 95 3PZ 0.00327 96 10 H 1S 0.54556 97 2S 0.46789 98 3PX 0.00595 99 3PY 0.00357 100 3PZ 0.00302 101 11 H 1S 0.54446 102 2S 0.46904 103 3PX 0.00203 104 3PY 0.00744 105 3PZ 0.00364 106 12 B 1S 1.99142 107 2S 0.52327 108 2PX 0.63115 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 4.860670 0.574233 -0.031111 -0.039825 0.528632 0.322530 2 C 0.574233 4.812413 -0.011674 -0.031108 -0.037435 -0.052631 3 C -0.031111 -0.011674 4.812479 0.574268 -0.037434 0.000211 4 C -0.039825 -0.031108 0.574268 4.860662 0.528597 0.007299 5 C 0.528632 -0.037435 -0.037434 0.528597 4.989874 -0.070240 6 H 0.322530 -0.052631 0.000211 0.007299 -0.070240 0.836206 7 H -0.043589 0.310599 0.003112 0.000831 0.008782 -0.016091 8 H 0.001131 -0.026245 -0.026251 0.001131 0.001585 -0.000189 9 H 0.000831 0.003112 0.310599 -0.043590 0.008781 0.000018 10 H 0.007299 0.000211 -0.052634 0.322529 -0.070240 -0.000270 11 H -0.054936 0.006209 0.006209 -0.054934 0.339878 -0.009968 12 B -0.017496 0.559869 0.559810 -0.017493 -0.078069 0.009115 7 8 9 10 11 12 1 C -0.043589 0.001131 0.000831 0.007299 -0.054936 -0.017496 2 C 0.310599 -0.026245 0.003112 0.000211 0.006209 0.559869 3 C 0.003112 -0.026251 0.310599 -0.052634 0.006209 0.559810 4 C 0.000831 0.001131 -0.043590 0.322529 -0.054934 -0.017493 5 C 0.008782 0.001585 0.008781 -0.070240 0.339878 -0.078069 6 H -0.016091 -0.000189 0.000018 -0.000270 -0.009968 0.009115 7 H 0.840841 -0.002399 -0.000154 0.000018 -0.000283 -0.060574 8 H -0.002399 0.957594 -0.002398 -0.000189 0.000012 0.320895 9 H -0.000154 -0.002398 0.840826 -0.016090 -0.000283 -0.060563 10 H 0.000018 -0.000189 -0.016090 0.836212 -0.009967 0.009114 11 H -0.000283 0.000012 -0.000283 -0.009967 0.803985 0.000678 12 B -0.060574 0.320895 -0.060563 0.009114 0.000678 3.844690 Mulliken charges: 1 1 C -0.108369 2 C -0.107552 3 C -0.107585 4 C -0.108365 5 C -0.112712 6 H -0.025990 7 H -0.041093 8 H -0.224677 9 H -0.041087 10 H -0.025993 11 H -0.026599 12 B -0.069976 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.134360 2 C -0.148646 3 C -0.148672 4 C -0.134359 5 C -0.139311 12 B -0.294653 Electronic spatial extent (au): = 498.8841 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= -2.8466 Z= 0.0000 Tot= 2.8466 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8528 YY= -49.9625 ZZ= -41.9733 XY= -0.0010 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4101 YY= -4.6997 ZZ= 3.2896 XY= -0.0010 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0016 YYY= -28.3813 ZZZ= 0.0000 XYY= -0.0029 XXY= -4.6535 XXZ= 0.0002 XZZ= -0.0004 YZZ= -2.6202 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.7453 YYYY= -431.1134 ZZZZ= -47.1658 XXXY= -0.0033 XXXZ= -0.0002 YYYX= -0.0084 YYYZ= -0.0017 ZZZX= 0.0000 ZZZY= -0.0001 XXYY= -124.8706 XXZZ= -70.9415 YYZZ= -73.2441 XXYZ= 0.0001 YYXZ= -0.0001 ZZXY= -0.0008 N-N= 1.883722918572D+02 E-N=-8.921761926389D+02 KE= 2.169334951811D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -9.983695 15.881613 2 O -9.983683 15.881911 3 O -9.974454 15.881900 4 O -9.945136 15.885056 5 O -9.945123 15.882411 6 O -6.473471 10.794146 7 O -0.604341 1.482623 8 O -0.519555 1.545410 9 O -0.460796 1.455985 10 O -0.366509 1.372200 11 O -0.321738 1.195467 12 O -0.289402 1.007831 13 O -0.209445 1.126260 14 O -0.203749 1.191392 15 O -0.189886 1.357008 16 O -0.168711 1.194167 17 O -0.132079 0.905959 18 O -0.091709 1.084272 19 O -0.083877 1.295993 20 O -0.034928 1.075197 21 O 0.010934 0.969945 22 V 0.214687 1.289217 23 V 0.232489 1.099867 24 V 0.268327 0.888387 25 V 0.315156 0.947959 26 V 0.335049 0.981589 27 V 0.352891 1.100958 28 V 0.357866 1.100643 29 V 0.370263 1.381858 30 V 0.410177 1.125607 31 V 0.452141 0.955003 32 V 0.489625 1.085158 33 V 0.509359 1.511817 34 V 0.516572 1.425231 35 V 0.612054 1.544361 36 V 0.617533 1.446634 37 V 0.679185 1.651834 38 V 0.690943 1.429073 39 V 0.738271 1.921862 40 V 0.760964 1.994281 41 V 0.788158 1.971507 42 V 0.802280 2.084177 43 V 0.804211 2.147557 44 V 0.817532 2.119331 45 V 0.826009 2.290672 46 V 0.837408 2.667753 47 V 0.856152 2.206516 48 V 0.868616 2.260634 49 V 0.936980 2.300731 50 V 0.989326 2.232226 51 V 1.006324 2.606672 52 V 1.011624 2.495725 53 V 1.032255 2.519622 54 V 1.034750 2.495655 55 V 1.055949 2.571092 56 V 1.113421 2.435635 57 V 1.134042 2.827611 58 V 1.163423 2.259245 59 V 1.188180 2.367789 60 V 1.266236 2.037573 61 V 1.282765 2.041399 62 V 1.306545 2.270135 63 V 1.394528 2.305797 64 V 1.397435 2.146214 65 V 1.409150 2.068012 66 V 1.488432 2.376621 67 V 1.559725 2.400136 68 V 1.583294 2.453343 69 V 1.617696 2.466621 70 V 1.622146 2.488249 71 V 1.637407 2.536629 72 V 1.755729 2.535059 73 V 1.846771 2.881975 74 V 1.867794 2.739683 75 V 2.003869 3.011898 76 V 2.069957 3.104720 77 V 2.072507 3.203726 78 V 2.089751 2.872072 79 V 2.116469 3.219889 80 V 2.117530 2.876466 81 V 2.152818 3.228647 82 V 2.186105 3.296714 83 V 2.203952 2.970465 84 V 2.281823 3.355521 85 V 2.363706 3.298332 86 V 2.456445 3.442778 87 V 2.481588 3.436791 88 V 2.503338 3.432988 89 V 2.520335 3.564131 90 V 2.529980 3.128729 91 V 2.536283 3.483218 92 V 2.588114 3.342587 93 V 2.592244 3.316431 94 V 2.603361 3.310772 95 V 2.666640 3.946191 96 V 2.668369 3.774249 97 V 2.676771 3.775294 98 V 2.738984 3.473711 99 V 2.748193 3.775928 100 V 2.779157 3.589420 101 V 2.810050 3.812765 102 V 2.880495 3.957290 103 V 2.919683 3.747002 104 V 2.930740 4.241248 105 V 3.133566 4.237259 106 V 3.194315 4.505641 107 V 3.242085 4.699893 108 V 3.316808 4.544700 109 V 3.414381 4.721891 110 V 3.422677 4.843770 111 V 3.509169 4.936100 112 V 3.620261 5.378470 113 V 3.662627 5.261459 114 V 3.868180 7.270506 115 V 4.075344 6.016698 116 V 4.383814 10.061704 117 V 4.417168 10.158304 118 V 4.610958 10.126577 119 V 4.681695 9.930697 120 V 4.951368 10.038048 Total kinetic energy from orbitals= 2.169334951811D+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: Borabenzene Optimization 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 -9.83436 2 C 1 S Val( 2S) 0.94984 0.04276 3 C 1 S Ryd( 3S) 0.00058 1.38018 4 C 1 S Ryd( 4S) 0.00004 4.23492 5 C 1 px Val( 2p) 1.12953 0.16052 6 C 1 px Ryd( 3p) 0.00524 1.14774 7 C 1 py Val( 2p) 1.11631 0.16484 8 C 1 py Ryd( 3p) 0.00454 1.01587 9 C 1 pz Val( 2p) 1.04150 0.10335 10 C 1 pz Ryd( 3p) 0.00091 0.81630 11 C 1 dxy Ryd( 3d) 0.00097 2.77003 12 C 1 dxz Ryd( 3d) 0.00029 2.11517 13 C 1 dyz Ryd( 3d) 0.00065 2.14746 14 C 1 dx2y2 Ryd( 3d) 0.00054 2.66443 15 C 1 dz2 Ryd( 3d) 0.00036 2.54255 16 C 2 S Cor( 1S) 1.99901 -9.79382 17 C 2 S Val( 2S) 1.04974 0.00468 18 C 2 S Ryd( 3S) 0.00099 1.34727 19 C 2 S Ryd( 4S) 0.00002 4.55843 20 C 2 px Val( 2p) 1.28826 0.13836 21 C 2 px Ryd( 3p) 0.00476 1.33879 22 C 2 py Val( 2p) 1.14504 0.16499 23 C 2 py Ryd( 3p) 0.00336 1.00749 24 C 2 pz Val( 2p) 1.09411 0.11695 25 C 2 pz Ryd( 3p) 0.00077 0.85682 26 C 2 dxy Ryd( 3d) 0.00038 2.68955 27 C 2 dxz Ryd( 3d) 0.00006 2.13394 28 C 2 dyz Ryd( 3d) 0.00039 2.16632 29 C 2 dx2y2 Ryd( 3d) 0.00071 2.75241 30 C 2 dz2 Ryd( 3d) 0.00035 2.53019 31 C 3 S Cor( 1S) 1.99901 -9.79383 32 C 3 S Val( 2S) 1.04974 0.00468 33 C 3 S Ryd( 3S) 0.00099 1.34722 34 C 3 S Ryd( 4S) 0.00002 4.55839 35 C 3 px Val( 2p) 1.28828 0.13835 36 C 3 px Ryd( 3p) 0.00476 1.33870 37 C 3 py Val( 2p) 1.14501 0.16501 38 C 3 py Ryd( 3p) 0.00336 1.00754 39 C 3 pz Val( 2p) 1.09406 0.11695 40 C 3 pz Ryd( 3p) 0.00077 0.85682 41 C 3 dxy Ryd( 3d) 0.00038 2.68964 42 C 3 dxz Ryd( 3d) 0.00006 2.13391 43 C 3 dyz Ryd( 3d) 0.00039 2.16632 44 C 3 dx2y2 Ryd( 3d) 0.00071 2.75228 45 C 3 dz2 Ryd( 3d) 0.00035 2.53016 46 C 4 S Cor( 1S) 1.99910 -9.83436 47 C 4 S Val( 2S) 0.94985 0.04276 48 C 4 S Ryd( 3S) 0.00058 1.38019 49 C 4 S Ryd( 4S) 0.00004 4.23490 50 C 4 px Val( 2p) 1.12954 0.16052 51 C 4 px Ryd( 3p) 0.00524 1.14781 52 C 4 py Val( 2p) 1.11631 0.16483 53 C 4 py Ryd( 3p) 0.00454 1.01579 54 C 4 pz Val( 2p) 1.04151 0.10335 55 C 4 pz Ryd( 3p) 0.00091 0.81630 56 C 4 dxy Ryd( 3d) 0.00097 2.76999 57 C 4 dxz Ryd( 3d) 0.00029 2.11514 58 C 4 dyz Ryd( 3d) 0.00065 2.14749 59 C 4 dx2y2 Ryd( 3d) 0.00054 2.66447 60 C 4 dz2 Ryd( 3d) 0.00036 2.54255 61 C 5 S Cor( 1S) 1.99907 -9.82782 62 C 5 S Val( 2S) 0.94728 0.04222 63 C 5 S Ryd( 3S) 0.00059 1.30839 64 C 5 S Ryd( 4S) 0.00004 4.34153 65 C 5 px Val( 2p) 1.07119 0.16908 66 C 5 px Ryd( 3p) 0.00441 0.88765 67 C 5 py Val( 2p) 1.16259 0.15611 68 C 5 py Ryd( 3p) 0.00431 1.31009 69 C 5 pz Val( 2p) 1.14587 0.09998 70 C 5 pz Ryd( 3p) 0.00209 0.81847 71 C 5 dxy Ryd( 3d) 0.00057 2.64897 72 C 5 dxz Ryd( 3d) 0.00052 2.15626 73 C 5 dyz Ryd( 3d) 0.00016 2.11153 74 C 5 dx2y2 Ryd( 3d) 0.00077 2.78211 75 C 5 dz2 Ryd( 3d) 0.00037 2.53530 76 H 6 S Val( 1S) 0.81832 0.24466 77 H 6 S Ryd( 2S) 0.00197 0.76078 78 H 6 px Ryd( 2p) 0.00033 3.04790 79 H 6 py Ryd( 2p) 0.00017 2.85363 80 H 6 pz Ryd( 2p) 0.00017 2.41162 81 H 7 S Val( 1S) 0.81402 0.26572 82 H 7 S Ryd( 2S) 0.00143 0.79854 83 H 7 px Ryd( 2p) 0.00037 3.11526 84 H 7 py Ryd( 2p) 0.00020 2.75363 85 H 7 pz Ryd( 2p) 0.00019 2.42934 86 H 8 S Val( 1S) 1.09588 0.20762 87 H 8 S Ryd( 2S) 0.00012 0.93806 88 H 8 px Ryd( 2p) 0.00001 2.60788 89 H 8 py Ryd( 2p) 0.00037 3.12609 90 H 8 pz Ryd( 2p) 0.00004 2.43482 91 H 9 S Val( 1S) 0.81402 0.26572 92 H 9 S Ryd( 2S) 0.00143 0.79853 93 H 9 px Ryd( 2p) 0.00037 3.11512 94 H 9 py Ryd( 2p) 0.00020 2.75377 95 H 9 pz Ryd( 2p) 0.00019 2.42934 96 H 10 S Val( 1S) 0.81832 0.24465 97 H 10 S Ryd( 2S) 0.00197 0.76077 98 H 10 px Ryd( 2p) 0.00033 3.04799 99 H 10 py Ryd( 2p) 0.00017 2.85354 100 H 10 pz Ryd( 2p) 0.00017 2.41162 101 H 11 S Val( 1S) 0.81237 0.24689 102 H 11 S Ryd( 2S) 0.00131 0.75063 103 H 11 px Ryd( 2p) 0.00008 2.71347 104 H 11 py Ryd( 2p) 0.00040 3.19821 105 H 11 pz Ryd( 2p) 0.00021 2.41603 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 1.21178 109 B 12 S Ryd( 4S) 0.00020 3.14042 110 B 12 px Val( 2p) 0.69915 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 0.81565 114 B 12 pz Val( 2p) 0.57076 0.23029 115 B 12 pz Ryd( 3p) 0.00183 0.68194 116 B 12 dxy Ryd( 3d) 0.00082 2.22941 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 2.32814 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 -0.25041 1.99910 4.23719 0.01412 6.25041 C 2 -0.58795 1.99901 4.57716 0.01178 6.58795 C 3 -0.58789 1.99901 4.57710 0.01178 6.58789 C 4 -0.25043 1.99910 4.23721 0.01412 6.25043 C 5 -0.33984 1.99907 4.32693 0.01384 6.33984 H 6 0.17906 0.00000 0.81832 0.00262 0.82094 H 7 0.18380 0.00000 0.81402 0.00218 0.81620 H 8 -0.09642 0.00000 1.09588 0.00054 1.09642 H 9 0.18380 0.00000 0.81402 0.00218 0.81620 H 10 0.17906 0.00000 0.81832 0.00262 0.82094 H 11 0.18563 0.00000 0.81237 0.00200 0.81437 B 12 0.20159 1.99906 2.78775 0.01160 4.79841 ======================================================================= * 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( 1.05)2p( 3.53)3p( 0.01) C 3 [core]2S( 1.05)2p( 3.53)3p( 0.01) C 4 [core]2S( 0.95)2p( 3.29)3p( 0.01) C 5 [core]2S( 0.95)2p( 3.38)3p( 0.01) H 6 1S( 0.82) H 7 1S( 0.81) H 8 1S( 1.10) H 9 1S( 0.81) H 10 1S( 0.82) 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 39.10591 2.89409 6 12 0 3 3 3 0.49 2(2) 1.90 39.10591 2.89409 6 12 0 3 3 3 0.49 3(1) 1.80 39.10591 2.89409 6 12 0 3 3 3 0.49 4(2) 1.80 39.10591 2.89409 6 12 0 3 3 3 0.49 5(1) 1.70 40.37197 1.62803 6 14 0 1 1 3 0.49 6(2) 1.70 40.45418 1.54582 6 14 0 1 1 3 0.40 7(3) 1.70 40.37197 1.62803 6 14 0 1 1 3 0.49 8(4) 1.70 40.45418 1.54582 6 14 0 1 1 3 0.40 9(1) 1.60 40.45418 1.54582 6 14 0 1 1 3 0.40 10(2) 1.60 40.37197 1.62803 6 14 0 1 1 3 0.49 11(3) 1.60 40.45418 1.54582 6 14 0 1 1 3 0.40 12(1) 1.50 40.45418 1.54582 6 14 0 1 1 3 0.40 13(2) 1.50 40.37197 1.62803 6 14 0 1 1 3 0.49 14(3) 1.50 40.45418 1.54582 6 14 0 1 1 3 0.40 15(1) 1.70 40.45418 1.54582 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 28.45980 ( 94.866% of 30) ================== ============================ Total Lewis 40.45418 ( 96.319% of 42) ----------------------------------------------------- Valence non-Lewis 1.48661 ( 3.540% of 42) Rydberg non-Lewis 0.05921 ( 0.141% of 42) ================== ============================ Total non-Lewis 1.54582 ( 3.681% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98270) BD ( 1) C 1 - C 2 ( 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 0.0575 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 2 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 2. (1.76860) BD ( 2) C 1 - C 2 ( 48.13%) 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 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0214 0.0000 -0.0031 0.0171 0.0000 0.0000 ( 51.87%) 0.7202* C 2 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 3. (1.97971) BD ( 1) C 1 - C 5 ( 49.96%) 0.7068* C 1 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 ( 50.04%) 0.7074* C 5 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 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 0.7227 -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 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0026 -0.0187 0.0116 0.0000 5. (1.98420) BD ( 1) C 2 - H 7 ( 59.41%) 0.7708* C 2 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 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0005 -0.0192 -0.0100 0.0000 6. (1.96997) BD ( 1) C 2 - B 12 ( 66.70%) 0.8167* C 2 s( 42.04%)p 1.38( 57.95%)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 7. (1.98270) BD ( 1) C 3 - C 4 ( 49.23%) 0.7017* C 3 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 ( 50.77%) 0.7125* C 4 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 8. (1.76867) 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 -0.0001 0.0000 0.9998 -0.0054 0.0000 0.0016 -0.0185 0.0000 0.0000 ( 48.13%) 0.6938* 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 0.9996 -0.0214 0.0000 0.0031 0.0171 0.0000 0.0000 9. (1.98420) BD ( 1) C 3 - H 9 ( 59.41%) 0.7708* C 3 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 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0005 0.0192 -0.0100 0.0000 10. (1.96996) BD ( 1) C 3 - B 12 ( 66.70%) 0.8167* C 3 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( 66.53%)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 11. (1.97970) BD ( 1) C 4 - C 5 ( 49.96%) 0.7068* C 4 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 -0.4134 -0.0325 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0081 -0.0107 ( 50.04%) 0.7074* C 5 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 -0.0001 0.0000 -0.0137 0.0000 0.0000 0.0078 -0.0107 12. (1.98570) BD ( 1) C 4 - H 10 ( 59.32%) 0.7702* C 4 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 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0026 -0.0187 -0.0116 0.0000 13. (1.98507) BD ( 1) C 5 - H 11 ( 59.44%) 0.7710* C 5 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 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0011 0.0000 -0.0217 0.0000 14. (1.98604) BD ( 1) H 8 - B 12 ( 55.09%) 0.7422* H 8 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. (1.99902) CR ( 1) C 2 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 17. (1.99902) CR ( 1) C 3 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 18. (1.99910) CR ( 1) C 4 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 19. (1.99907) CR ( 1) C 5 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 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. (1.14687) LP ( 1) C 5 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 0.0001 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 -0.8879 0.0213 0.3605 0.0000 -0.0001 -0.2691 0.0000 0.0000 0.0808 -0.0400 24. (0.00313) RY*( 2) C 1 s( 0.17%)p99.99( 97.82%)d11.57( 2.00%) 0.0000 0.0010 0.0404 -0.0099 0.0253 -0.3690 0.0292 -0.9168 0.0000 0.0001 -0.0509 0.0000 0.0000 -0.1320 0.0024 25. (0.00097) RY*( 3) C 1 s( 0.00%)p 1.00( 2.46%)d39.63( 97.54%) 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0166 0.1560 -0.0001 -0.4823 -0.8618 0.0000 0.0000 26. (0.00045) RY*( 4) C 1 s( 0.00%)p 1.00( 87.16%)d 0.15( 12.84%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0144 -0.9335 0.0000 0.2127 -0.2883 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 0.0860 0.0025 0.0478 0.0000 0.0001 -0.3037 0.0000 0.0002 -0.1838 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 0.3304 0.0429 0.0102 -0.1203 0.0206 -0.0766 0.0000 0.0001 0.5097 0.0000 0.0001 0.7771 0.0668 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. (0.00345) RY*( 1) C 2 s( 0.48%)p99.99( 94.04%)d11.33( 5.48%) 0.0000 -0.0331 0.0611 0.0030 0.0221 0.9658 0.0123 -0.0832 0.0000 0.0000 -0.2204 0.0000 0.0000 -0.0771 0.0160 34. (0.00206) RY*( 2) C 2 s( 1.83%)p52.17( 95.27%)d 1.59( 2.90%) 0.0000 0.0086 0.1314 -0.0302 0.0033 0.0500 -0.0342 0.9742 0.0000 0.0000 -0.0598 0.0000 0.0000 -0.1595 0.0053 35. (0.00089) RY*( 3) C 2 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 36. (0.00017) RY*( 4) C 2 s( 88.52%)p 0.01( 0.64%)d 0.12( 10.83%) 0.0000 0.0008 0.9310 -0.1359 0.0072 -0.0038 -0.0233 -0.0763 0.0000 0.0001 0.1679 0.0000 0.0000 0.2649 -0.1000 37. (0.00006) RY*( 5) C 2 s( 0.00%)p 1.00( 15.96%)d 5.26( 84.04%) 38. (0.00006) RY*( 6) C 2 s( 1.03%)p 1.46( 1.50%)d94.72( 97.47%) 39. (0.00001) RY*( 7) C 2 s( 99.75%)p 0.00( 0.04%)d 0.00( 0.20%) 40. (0.00001) RY*( 8) C 2 s( 1.44%)p 0.11( 0.15%)d68.10( 98.40%) 41. (0.00001) RY*( 9) C 2 s( 7.03%)p 1.19( 8.36%)d12.04( 84.61%) 42. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00( 14.02%)d 6.13( 85.98%) 43. (0.00345) RY*( 1) C 3 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 -0.0829 0.0000 -0.0001 0.2205 0.0000 0.0000 -0.0770 0.0160 44. (0.00206) RY*( 2) C 3 s( 1.83%)p52.13( 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 45. (0.00089) RY*( 3) C 3 s( 0.00%)p 1.00( 70.06%)d 0.43( 29.94%) 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0052 0.8370 0.0000 -0.1121 -0.5356 0.0000 0.0000 46. (0.00017) RY*( 4) C 3 s( 88.52%)p 0.01( 0.64%)d 0.12( 10.84%) 0.0000 0.0008 0.9310 -0.1359 -0.0072 0.0037 -0.0234 -0.0763 0.0000 0.0001 -0.1678 0.0001 0.0000 0.2651 -0.0999 47. (0.00006) RY*( 5) C 3 s( 0.00%)p 1.00( 15.96%)d 5.27( 84.04%) 48. (0.00006) RY*( 6) C 3 s( 1.04%)p 1.45( 1.50%)d94.10( 97.46%) 49. (0.00001) RY*( 7) C 3 s( 99.75%)p 0.00( 0.04%)d 0.00( 0.20%) 50. (0.00001) RY*( 8) C 3 s( 1.44%)p 0.11( 0.15%)d68.11( 98.40%) 51. (0.00001) RY*( 9) C 3 s( 7.03%)p 1.19( 8.36%)d12.04( 84.61%) 52. (0.00000) RY*(10) C 3 s( 0.00%)p 1.00( 14.02%)d 6.14( 85.98%) 53. (0.00520) RY*( 1) C 4 s( 0.02%)p99.99( 91.92%)d99.99( 8.06%) 0.0000 0.0121 -0.0064 -0.0078 0.0190 0.8879 0.0212 0.3605 0.0000 -0.0001 0.2691 0.0000 0.0000 0.0810 -0.0400 54. (0.00313) RY*( 2) C 4 s( 0.17%)p99.99( 97.82%)d11.52( 2.00%) 0.0000 0.0010 0.0405 -0.0099 -0.0253 0.3689 0.0292 -0.9169 0.0000 0.0001 0.0511 0.0000 0.0000 -0.1320 0.0024 55. (0.00097) RY*( 3) C 4 s( 0.00%)p 1.00( 2.46%)d39.60( 97.54%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0166 0.1561 0.0001 0.4821 -0.8619 0.0000 0.0000 56. (0.00045) RY*( 4) C 4 s( 0.00%)p 1.00( 87.16%)d 0.15( 12.84%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0144 -0.9335 0.0000 -0.2127 -0.2883 0.0000 -0.0001 57. (0.00030) RY*( 5) C 4 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 0.3038 0.0000 0.0002 -0.1836 0.0363 58. (0.00013) RY*( 6) C 4 s( 11.10%)p 0.19( 2.09%)d 7.82( 86.81%) 0.0000 0.0035 0.3304 0.0428 -0.0101 0.1203 0.0206 -0.0766 0.0000 0.0000 -0.5101 0.0000 0.0000 0.7768 0.0668 59. (0.00005) RY*( 7) C 4 s( 64.80%)p 0.00( 0.02%)d 0.54( 35.18%) 60. (0.00001) RY*( 8) C 4 s( 2.31%)p 3.10( 7.17%)d39.13( 90.52%) 61. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 10.40%)d 8.61( 89.60%) 62. (0.00001) RY*(10) C 4 s( 35.36%)p 0.00( 0.07%)d 1.83( 64.58%) 63. (0.00435) RY*( 1) C 5 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 0.0001 0.0001 0.0000 0.0000 -0.2617 -0.0337 64. (0.00250) RY*( 2) C 5 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 65. (0.00126) RY*( 3) C 5 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 -0.0001 0.0252 0.9689 0.0000 0.0000 0.2460 0.0000 -0.0001 66. (0.00052) RY*( 4) C 5 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 0.0001 1.0000 -0.0001 0.0000 0.0000 67. (0.00036) RY*( 5) C 5 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 -0.0001 -0.1016 -0.0338 68. (0.00012) RY*( 6) C 5 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 -0.0001 0.0000 0.0002 0.0000 69. (0.00005) RY*( 7) C 5 s( 58.42%)p 0.00( 0.07%)d 0.71( 41.51%) 70. (0.00001) RY*( 8) C 5 s( 2.91%)p 2.33( 6.78%)d31.06( 90.31%) 71. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 6.06%)d15.50( 93.94%) 72. (0.00001) RY*(10) C 5 s( 39.93%)p 0.00( 0.08%)d 1.50( 59.99%) 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 0.0001 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. (0.00144) RY*( 1) H 7 s( 99.28%)p 0.01( 0.72%) -0.0017 0.9964 -0.0789 0.0313 0.0000 78. (0.00019) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 -0.0002 1.0000 79. (0.00016) RY*( 3) H 7 s( 0.43%)p99.99( 99.57%) 0.0006 0.0658 0.4853 -0.8719 -0.0002 80. (0.00001) RY*( 4) H 7 s( 0.33%)p99.99( 99.67%) 81. (0.00012) RY*( 1) H 8 s( 99.91%)p 0.00( 0.09%) -0.0007 0.9995 -0.0001 -0.0308 0.0000 82. (0.00004) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 83. (0.00001) RY*( 3) H 8 s( 0.13%)p99.99( 99.87%) 84. (0.00001) RY*( 4) H 8 s( 0.00%)p 1.00(100.00%) 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 -0.0003 1.0000 87. (0.00016) RY*( 3) H 9 s( 0.43%)p99.99( 99.57%) 0.0006 0.0658 -0.4856 -0.8717 -0.0003 88. (0.00001) RY*( 4) H 9 s( 0.33%)p99.99( 99.67%) 89. (0.00197) RY*( 1) H 10 s( 99.98%)p 0.00( 0.02%) -0.0029 0.9999 0.0038 0.0144 0.0000 90. (0.00017) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 91. (0.00007) RY*( 3) H 10 s( 0.01%)p 1.00( 99.99%) 92. (0.00001) RY*( 4) H 10 s( 0.06%)p99.99( 99.94%) 93. (0.00131) RY*( 1) H 11 s( 99.96%)p 0.00( 0.04%) -0.0015 0.9998 0.0000 0.0207 0.0001 94. (0.00021) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0000 0.0001 1.0000 95. (0.00008) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 96. (0.00001) RY*( 4) H 11 s( 0.09%)p99.99( 99.91%) 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 0.0000 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 0.0001 -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 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0420 0.9250 0.0000 0.0000 -0.3776 -0.0001 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 -0.0002 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. (0.01822) BD*( 1) C 1 - C 2 ( 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 -0.0575 -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 2 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 108. (0.36771) BD*( 2) C 1 - C 2 ( 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 -0.0214 0.0000 -0.0031 0.0171 0.0000 0.0000 ( 48.13%) -0.6937* C 2 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 109. (0.01838) BD*( 1) C 1 - C 5 ( 50.04%) 0.7074* C 1 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 ( 49.96%) -0.7068* C 5 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 110. (0.01839) 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 -0.7227 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 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0026 0.0187 -0.0116 0.0000 111. (0.01521) BD*( 1) C 2 - H 7 ( 40.59%) 0.6371* C 2 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 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0005 0.0192 0.0100 0.0000 112. (0.01031) BD*( 1) C 2 - B 12 ( 33.30%) 0.5771* C 2 s( 42.04%)p 1.38( 57.95%)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 113. (0.01822) BD*( 1) C 3 - C 4 ( 50.77%) 0.7125* C 3 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 ( 49.23%) -0.7017* C 4 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 114. (0.36761) BD*( 2) C 3 - C 4 ( 48.13%) 0.6938* 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 0.0001 0.0000 -0.9998 0.0054 0.0000 -0.0016 0.0185 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 -0.9996 0.0214 0.0000 -0.0031 -0.0171 0.0000 0.0000 115. (0.01521) BD*( 1) C 3 - H 9 ( 40.59%) 0.6371* C 3 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 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0005 -0.0192 0.0100 0.0000 116. (0.01031) BD*( 1) C 3 - B 12 ( 33.30%) 0.5771* C 3 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( 66.53%)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 117. (0.01838) BD*( 1) C 4 - C 5 ( 50.04%) 0.7074* C 4 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 -0.4134 -0.0325 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0081 -0.0107 ( 49.96%) -0.7068* C 5 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 -0.0001 0.0000 -0.0137 0.0000 0.0000 0.0078 -0.0107 118. (0.01840) BD*( 1) C 4 - H 10 ( 40.68%) 0.6378* C 4 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 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0026 0.0187 0.0116 0.0000 119. (0.01273) BD*( 1) C 5 - H 11 ( 40.56%) 0.6369* C 5 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 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0011 0.0000 0.0217 0.0000 120. (0.00490) BD*( 1) H 8 - B 12 ( 44.91%) 0.6702* H 8 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 87.6 90.0 83.7 3.9 90.0 271.6 4.0 2. BD ( 2) C 1 - C 2 90.0 87.6 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1) C 1 - C 5 90.0 209.8 90.0 212.8 3.1 90.0 26.0 3.7 6. BD ( 1) C 2 - B 12 90.0 147.5 90.0 141.6 5.9 90.0 331.9 4.4 7. BD ( 1) C 3 - C 4 90.0 272.4 90.0 268.4 4.0 90.0 96.3 3.9 8. BD ( 2) C 3 - C 4 90.0 272.4 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) C 3 - B 12 90.0 32.4 90.0 38.4 5.9 90.0 208.1 4.4 11. BD ( 1) C 4 - C 5 90.0 330.2 90.0 327.2 3.1 90.0 153.9 3.7 21. LP ( 1) C 5 -- -- 0.0 0.0 -- -- -- -- 22. LP*( 1) B 12 -- -- 0.0 0.0 -- -- -- -- 108. BD*( 2) C 1 - C 2 90.0 87.6 0.0 0.0 90.0 0.0 0.0 90.0 114. BD*( 2) C 3 - C 4 90.0 272.4 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 / 63. RY*( 1) C 5 0.64 1.92 0.031 1. BD ( 1) C 1 - C 2 / 64. RY*( 2) C 5 1.30 1.38 0.038 1. BD ( 1) C 1 - C 2 / 98. RY*( 2) B 12 0.81 1.11 0.027 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 1 - C 5 3.32 1.25 0.057 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 1 - H 6 1.32 1.11 0.034 1. BD ( 1) C 1 - C 2 /111. BD*( 1) C 2 - H 7 0.88 1.12 0.028 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - B 12 3.47 1.21 0.058 1. BD ( 1) C 1 - C 2 /119. BD*( 1) C 5 - H 11 2.33 1.11 0.045 1. BD ( 1) C 1 - C 2 /120. BD*( 1) H 8 - B 12 1.12 1.16 0.032 2. BD ( 2) C 1 - C 2 / 21. LP ( 1) C 5 37.21 0.13 0.083 2. BD ( 2) C 1 - C 2 / 22. LP*( 1) B 12 24.28 0.25 0.077 2. BD ( 2) C 1 - C 2 / 65. RY*( 3) C 5 1.40 0.91 0.034 2. BD ( 2) C 1 - C 2 /100. RY*( 4) B 12 0.87 0.85 0.026 2. BD ( 2) C 1 - C 2 /108. BD*( 2) C 1 - C 2 0.70 0.28 0.013 3. BD ( 1) C 1 - C 5 / 33. RY*( 1) C 2 1.40 1.94 0.047 3. BD ( 1) C 1 - C 5 / 54. RY*( 2) C 4 1.77 1.40 0.045 3. BD ( 1) C 1 - C 5 /107. BD*( 1) C 1 - C 2 3.21 1.27 0.057 3. BD ( 1) C 1 - C 5 /110. BD*( 1) C 1 - H 6 0.88 1.11 0.028 3. BD ( 1) C 1 - C 5 /111. BD*( 1) C 2 - H 7 1.97 1.13 0.042 3. BD ( 1) C 1 - C 5 /117. BD*( 1) C 4 - C 5 2.89 1.25 0.054 3. BD ( 1) C 1 - C 5 /118. BD*( 1) C 4 - H 10 2.23 1.11 0.044 3. BD ( 1) C 1 - C 5 /119. BD*( 1) C 5 - H 11 1.18 1.12 0.032 4. BD ( 1) C 1 - H 6 / 33. RY*( 1) C 2 0.90 1.78 0.036 4. BD ( 1) C 1 - H 6 / 63. RY*( 1) C 5 1.04 1.77 0.038 4. BD ( 1) C 1 - H 6 /107. BD*( 1) C 1 - C 2 0.61 1.12 0.023 4. BD ( 1) C 1 - H 6 /112. BD*( 1) C 2 - B 12 2.74 1.06 0.048 4. BD ( 1) C 1 - H 6 /117. BD*( 1) C 4 - C 5 3.68 1.09 0.057 5. BD ( 1) C 2 - H 7 / 23. RY*( 1) C 1 1.07 1.71 0.038 5. BD ( 1) C 2 - H 7 / 97. RY*( 1) B 12 0.54 1.20 0.023 5. BD ( 1) C 2 - H 7 /107. BD*( 1) C 1 - C 2 0.51 1.09 0.021 5. BD ( 1) C 2 - H 7 /109. BD*( 1) C 1 - C 5 4.47 1.07 0.062 5. BD ( 1) C 2 - H 7 /112. BD*( 1) C 2 - B 12 1.32 1.03 0.033 5. BD ( 1) C 2 - H 7 /116. BD*( 1) C 3 - B 12 0.94 1.03 0.028 6. BD ( 1) C 2 - B 12 / 23. RY*( 1) C 1 1.19 1.74 0.041 6. BD ( 1) C 2 - B 12 / 24. RY*( 2) C 1 1.20 1.25 0.035 6. BD ( 1) C 2 - B 12 / 44. RY*( 2) C 3 0.83 1.39 0.031 6. BD ( 1) C 2 - B 12 / 77. RY*( 1) H 7 0.86 1.15 0.028 6. BD ( 1) C 2 - B 12 /107. BD*( 1) C 1 - C 2 4.66 1.12 0.065 6. BD ( 1) C 2 - B 12 /110. BD*( 1) C 1 - H 6 4.26 0.96 0.057 6. BD ( 1) C 2 - B 12 /111. BD*( 1) C 2 - H 7 1.94 0.98 0.039 6. BD ( 1) C 2 - B 12 /115. BD*( 1) C 3 - H 9 3.12 0.98 0.049 6. BD ( 1) C 2 - B 12 /116. BD*( 1) C 3 - B 12 0.57 1.06 0.022 7. BD ( 1) C 3 - C 4 / 63. RY*( 1) C 5 0.64 1.92 0.031 7. BD ( 1) C 3 - C 4 / 64. RY*( 2) C 5 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 /115. BD*( 1) C 3 - H 9 0.88 1.12 0.028 7. BD ( 1) C 3 - C 4 /116. BD*( 1) C 3 - B 12 3.47 1.21 0.058 7. BD ( 1) C 3 - C 4 /117. BD*( 1) C 4 - C 5 3.32 1.25 0.057 7. BD ( 1) C 3 - C 4 /118. BD*( 1) C 4 - H 10 1.32 1.11 0.034 7. BD ( 1) C 3 - C 4 /119. BD*( 1) C 5 - H 11 2.33 1.11 0.045 7. BD ( 1) C 3 - C 4 /120. BD*( 1) H 8 - B 12 1.12 1.16 0.032 8. BD ( 2) C 3 - C 4 / 21. LP ( 1) C 5 37.20 0.13 0.083 8. BD ( 2) C 3 - C 4 / 22. LP*( 1) B 12 24.27 0.25 0.077 8. BD ( 2) C 3 - C 4 / 65. RY*( 3) C 5 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 9 / 53. RY*( 1) C 4 1.07 1.71 0.038 9. BD ( 1) C 3 - H 9 / 97. RY*( 1) B 12 0.54 1.20 0.023 9. BD ( 1) C 3 - H 9 /112. BD*( 1) C 2 - B 12 0.94 1.03 0.028 9. BD ( 1) C 3 - H 9 /113. BD*( 1) C 3 - C 4 0.51 1.09 0.021 9. BD ( 1) C 3 - H 9 /116. BD*( 1) C 3 - B 12 1.32 1.03 0.033 9. BD ( 1) C 3 - H 9 /117. BD*( 1) C 4 - C 5 4.47 1.07 0.062 10. BD ( 1) C 3 - B 12 / 34. RY*( 2) C 2 0.83 1.39 0.031 10. BD ( 1) C 3 - B 12 / 53. RY*( 1) C 4 1.19 1.74 0.041 10. BD ( 1) C 3 - B 12 / 54. RY*( 2) C 4 1.20 1.25 0.035 10. BD ( 1) C 3 - B 12 / 85. RY*( 1) H 9 0.86 1.15 0.028 10. BD ( 1) C 3 - B 12 /111. BD*( 1) C 2 - H 7 3.12 0.98 0.050 10. BD ( 1) C 3 - B 12 /112. BD*( 1) C 2 - B 12 0.57 1.06 0.022 10. BD ( 1) C 3 - B 12 /113. BD*( 1) C 3 - C 4 4.66 1.12 0.065 10. BD ( 1) C 3 - B 12 /115. BD*( 1) C 3 - H 9 1.94 0.98 0.039 10. BD ( 1) C 3 - B 12 /118. BD*( 1) C 4 - H 10 4.26 0.96 0.057 11. BD ( 1) C 4 - C 5 / 24. RY*( 2) C 1 1.77 1.40 0.045 11. BD ( 1) C 4 - C 5 / 43. RY*( 1) C 3 1.40 1.94 0.047 11. BD ( 1) C 4 - C 5 /109. BD*( 1) C 1 - C 5 2.89 1.25 0.054 11. BD ( 1) C 4 - C 5 /110. BD*( 1) C 1 - H 6 2.23 1.11 0.044 11. BD ( 1) C 4 - C 5 /113. BD*( 1) C 3 - C 4 3.21 1.27 0.057 11. BD ( 1) C 4 - C 5 /115. BD*( 1) C 3 - H 9 1.97 1.13 0.042 11. BD ( 1) C 4 - C 5 /118. BD*( 1) C 4 - H 10 0.88 1.11 0.028 11. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - H 11 1.18 1.12 0.032 12. BD ( 1) C 4 - H 10 / 43. RY*( 1) C 3 0.90 1.78 0.036 12. BD ( 1) C 4 - H 10 / 63. RY*( 1) C 5 1.04 1.77 0.038 12. BD ( 1) C 4 - H 10 /109. BD*( 1) C 1 - C 5 3.68 1.09 0.057 12. BD ( 1) C 4 - H 10 /113. BD*( 1) C 3 - C 4 0.61 1.12 0.023 12. BD ( 1) C 4 - H 10 /116. BD*( 1) C 3 - B 12 2.74 1.06 0.048 13. BD ( 1) C 5 - H 11 / 23. RY*( 1) C 1 1.08 1.74 0.039 13. BD ( 1) C 5 - H 11 / 53. RY*( 1) C 4 1.08 1.74 0.039 13. BD ( 1) C 5 - H 11 /107. BD*( 1) C 1 - C 2 3.37 1.12 0.055 13. BD ( 1) C 5 - H 11 /109. BD*( 1) C 1 - C 5 0.64 1.10 0.024 13. BD ( 1) C 5 - H 11 /113. BD*( 1) C 3 - C 4 3.37 1.12 0.055 13. BD ( 1) C 5 - H 11 /117. BD*( 1) C 4 - C 5 0.64 1.10 0.024 14. BD ( 1) H 8 - B 12 / 33. RY*( 1) C 2 0.82 1.64 0.033 14. BD ( 1) H 8 - B 12 / 43. RY*( 1) C 3 0.82 1.64 0.033 14. BD ( 1) H 8 - B 12 /107. BD*( 1) C 1 - C 2 2.87 0.97 0.047 14. BD ( 1) H 8 - 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 2.08 10.91 0.134 15. CR ( 1) C 1 / 64. RY*( 2) C 5 1.54 10.75 0.115 15. CR ( 1) C 1 /111. BD*( 1) C 2 - H 7 0.55 10.49 0.068 15. CR ( 1) C 1 /112. BD*( 1) C 2 - B 12 1.09 10.58 0.096 15. CR ( 1) C 1 /117. BD*( 1) C 4 - C 5 0.75 10.62 0.080 15. CR ( 1) C 1 /119. BD*( 1) C 5 - H 11 0.75 10.48 0.079 16. CR ( 1) C 2 / 24. RY*( 2) C 1 2.01 10.72 0.131 16. CR ( 1) C 2 / 97. RY*( 1) B 12 0.50 10.70 0.066 16. CR ( 1) C 2 / 98. RY*( 2) B 12 1.65 10.44 0.117 16. CR ( 1) C 2 /109. BD*( 1) C 1 - C 5 0.90 10.57 0.087 16. CR ( 1) C 2 /110. BD*( 1) C 1 - H 6 0.87 10.43 0.085 16. CR ( 1) C 2 /112. BD*( 1) C 2 - B 12 0.98 10.54 0.091 17. CR ( 1) C 3 / 54. RY*( 2) C 4 2.01 10.72 0.131 17. CR ( 1) C 3 / 97. RY*( 1) B 12 0.50 10.70 0.066 17. CR ( 1) C 3 / 98. RY*( 2) B 12 1.65 10.44 0.117 17. CR ( 1) C 3 /116. BD*( 1) C 3 - B 12 0.97 10.54 0.091 17. CR ( 1) C 3 /117. BD*( 1) C 4 - C 5 0.90 10.57 0.087 17. CR ( 1) C 3 /118. BD*( 1) C 4 - H 10 0.87 10.43 0.085 18. CR ( 1) C 4 / 44. RY*( 2) C 3 2.08 10.91 0.134 18. CR ( 1) C 4 / 64. RY*( 2) C 5 1.54 10.75 0.115 18. CR ( 1) C 4 /109. BD*( 1) C 1 - C 5 0.75 10.62 0.080 18. CR ( 1) C 4 /115. BD*( 1) C 3 - H 9 0.55 10.49 0.068 18. CR ( 1) C 4 /116. BD*( 1) C 3 - B 12 1.09 10.58 0.096 18. CR ( 1) C 4 /119. BD*( 1) C 5 - H 11 0.75 10.48 0.079 19. CR ( 1) C 5 / 23. RY*( 1) C 1 0.50 11.25 0.067 19. CR ( 1) C 5 / 24. RY*( 2) C 1 1.38 10.76 0.109 19. CR ( 1) C 5 / 27. RY*( 5) C 1 0.62 11.24 0.075 19. CR ( 1) C 5 / 53. RY*( 1) C 4 0.50 11.25 0.067 19. CR ( 1) C 5 / 54. RY*( 2) C 4 1.38 10.76 0.109 19. CR ( 1) C 5 / 57. RY*( 5) C 4 0.62 11.24 0.075 19. CR ( 1) C 5 /107. BD*( 1) C 1 - C 2 0.84 10.63 0.085 19. CR ( 1) C 5 /110. BD*( 1) C 1 - H 6 0.66 10.47 0.074 19. CR ( 1) C 5 /113. BD*( 1) C 3 - C 4 0.84 10.63 0.085 19. CR ( 1) C 5 /118. BD*( 1) C 4 - H 10 0.66 10.47 0.074 20. CR ( 1) B 12 / 33. RY*( 1) C 2 0.56 7.84 0.059 20. CR ( 1) B 12 / 43. RY*( 1) C 3 0.56 7.84 0.059 20. CR ( 1) B 12 /107. BD*( 1) C 1 - C 2 0.95 7.17 0.074 20. CR ( 1) B 12 /111. BD*( 1) C 2 - H 7 1.27 7.03 0.085 20. CR ( 1) B 12 /113. BD*( 1) C 3 - C 4 0.95 7.17 0.074 20. CR ( 1) B 12 /115. BD*( 1) C 3 - H 9 1.27 7.03 0.085 21. LP ( 1) C 5 / 25. RY*( 3) C 1 1.02 2.03 0.054 21. LP ( 1) C 5 / 26. RY*( 4) C 1 1.33 0.86 0.040 21. LP ( 1) C 5 / 55. RY*( 3) C 4 1.02 2.03 0.053 21. LP ( 1) C 5 / 56. RY*( 4) C 4 1.33 0.86 0.040 21. LP ( 1) C 5 / 65. RY*( 3) C 5 2.85 0.78 0.056 21. LP ( 1) C 5 /108. BD*( 2) C 1 - C 2 71.52 0.15 0.106 21. LP ( 1) C 5 /114. BD*( 2) C 3 - C 4 71.50 0.15 0.106 22. LP*( 1) B 12 / 37. RY*( 5) C 2 0.76 1.71 0.060 22. LP*( 1) B 12 / 47. RY*( 5) C 3 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 /108. BD*( 2) C 1 - C 2 175.03 0.02 0.086 22. LP*( 1) B 12 /114. BD*( 2) C 3 - C 4 174.91 0.02 0.086 108. BD*( 2) C 1 - C 2 / 26. RY*( 4) C 1 2.42 0.71 0.086 108. BD*( 2) C 1 - C 2 / 35. RY*( 3) C 2 2.00 0.99 0.093 114. BD*( 2) C 3 - C 4 / 45. RY*( 3) C 3 2.00 0.99 0.093 114. BD*( 2) C 3 - C 4 / 56. RY*( 4) C 4 2.42 0.71 0.086 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H6B) 1. BD ( 1) C 1 - C 2 1.98270 -0.46493 112(g),109(g),119(v),110(g) 64(v),120(v),111(g),98(v) 63(v) 2. BD ( 2) C 1 - C 2 1.76860 -0.02906 21(v),22(v),65(v),100(v) 108(g) 3. BD ( 1) C 1 - C 5 1.97971 -0.46977 107(g),117(g),118(v),111(v) 54(v),33(v),119(g),110(g) 4. BD ( 1) C 1 - H 6 1.98570 -0.31413 117(v),112(v),63(v),33(v) 107(g) 5. BD ( 1) C 2 - H 7 1.98420 -0.28848 109(v),112(g),23(v),116(v) 97(v),107(g) 6. BD ( 1) C 2 - B 12 1.96997 -0.31780 107(g),110(v),115(v),111(g) 24(v),23(v),77(v),44(v) 116(g) 7. BD ( 1) C 3 - C 4 1.98270 -0.46496 116(g),117(g),119(v),118(g) 64(v),120(v),115(g),98(v) 63(v) 8. BD ( 2) C 3 - C 4 1.76867 -0.02907 21(v),22(v),65(v),100(v) 114(g) 9. BD ( 1) C 3 - H 9 1.98420 -0.28849 117(v),116(g),53(v),112(v) 97(v),113(g) 10. BD ( 1) C 3 - B 12 1.96996 -0.31775 113(g),118(v),111(v),115(g) 54(v),53(v),85(v),34(v) 112(g) 11. BD ( 1) C 4 - C 5 1.97970 -0.46974 113(g),109(g),110(v),115(v) 24(v),43(v),119(g),118(g) 12. BD ( 1) C 4 - H 10 1.98570 -0.31413 109(v),116(v),63(v),43(v) 113(g) 13. BD ( 1) C 5 - H 11 1.98507 -0.31743 107(v),113(v),23(v),53(v) 109(g),117(g) 14. BD ( 1) H 8 - B 12 1.98604 -0.17252 107(v),113(v),33(v),43(v) 15. CR ( 1) C 1 1.99910 -9.83479 34(v),64(v),112(v),119(v) 117(v),111(v) 16. CR ( 1) C 2 1.99902 -9.79408 24(v),98(v),112(g),109(v) 110(v),97(v) 17. CR ( 1) C 3 1.99902 -9.79409 54(v),98(v),116(g),117(v) 118(v),97(v) 18. CR ( 1) C 4 1.99910 -9.83479 44(v),64(v),116(v),119(v) 109(v),115(v) 19. CR ( 1) C 5 1.99907 -9.82827 24(v),54(v),107(v),113(v) 110(v),118(v),27(v),57(v) 23(v),53(v) 20. CR ( 1) B 12 1.99907 -6.36942 111(v),115(v),107(v),113(v) 33(v),43(v) 21. LP ( 1) C 5 1.14687 0.09689 108(v),114(v),65(g),26(v) 56(v),25(v),55(v) 22. LP*( 1) B 12 0.57262 0.22267 108(v),114(v),100(g),37(v) 47(v) 23. RY*( 1) C 1 0.00520 1.41806 24. RY*( 2) C 1 0.00313 0.93066 25. RY*( 3) C 1 0.00097 2.12656 26. RY*( 4) C 1 0.00045 0.96098 27. RY*( 5) C 1 0.00030 1.40692 28. RY*( 6) C 1 0.00013 2.44283 29. RY*( 7) C 1 0.00005 3.88155 30. RY*( 8) C 1 0.00001 2.59368 31. RY*( 9) C 1 0.00000 1.99318 32. RY*( 10) C 1 0.00001 3.06290 33. RY*( 1) C 2 0.00345 1.46924 34. RY*( 2) C 2 0.00206 1.07493 35. RY*( 3) C 2 0.00089 1.23524 36. RY*( 4) C 2 0.00017 1.62261 37. RY*( 5) C 2 0.00006 1.93664 38. RY*( 6) C 2 0.00006 2.61650 39. RY*( 7) C 2 0.00001 4.46448 40. RY*( 8) C 2 0.00001 2.47190 41. RY*( 9) C 2 0.00001 2.49205 42. RY*( 10) C 2 0.00000 1.98519 43. RY*( 1) C 3 0.00345 1.46924 44. RY*( 2) C 3 0.00206 1.07485 45. RY*( 3) C 3 0.00089 1.23521 46. RY*( 4) C 3 0.00017 1.62268 47. RY*( 5) C 3 0.00006 1.93662 48. RY*( 6) C 3 0.00006 2.61639 49. RY*( 7) C 3 0.00001 4.46443 50. RY*( 8) C 3 0.00001 2.47184 51. RY*( 9) C 3 0.00001 2.49207 52. RY*( 10) C 3 0.00000 1.98521 53. RY*( 1) C 4 0.00520 1.41811 54. RY*( 2) C 4 0.00313 0.93065 55. RY*( 3) C 4 0.00097 2.12653 56. RY*( 4) C 4 0.00045 0.96101 57. RY*( 5) C 4 0.00030 1.40693 58. RY*( 6) C 4 0.00013 2.44288 59. RY*( 7) C 4 0.00005 3.88149 60. RY*( 8) C 4 0.00001 2.59362 61. RY*( 9) C 4 0.00000 1.99318 62. RY*( 10) C 4 0.00001 3.06292 63. RY*( 1) C 5 0.00435 1.45200 64. RY*( 2) C 5 0.00250 0.91424 65. RY*( 3) C 5 0.00126 0.88094 66. RY*( 4) C 5 0.00052 2.15626 67. RY*( 5) C 5 0.00036 1.23260 68. RY*( 6) C 5 0.00012 2.60789 69. RY*( 7) C 5 0.00005 3.75938 70. RY*( 8) C 5 0.00001 2.64335 71. RY*( 9) C 5 0.00000 2.05216 72. RY*( 10) C 5 0.00001 3.18460 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 2.71210 76. RY*( 4) H 6 0.00001 3.18116 77. RY*( 1) H 7 0.00144 0.83130 78. RY*( 2) H 7 0.00019 2.42934 79. RY*( 3) H 7 0.00016 2.65094 80. RY*( 4) H 7 0.00001 3.18028 81. RY*( 1) H 8 0.00012 0.94479 82. RY*( 2) H 8 0.00004 2.43482 83. RY*( 3) H 8 0.00001 3.11701 84. RY*( 4) H 8 0.00001 2.60788 85. RY*( 1) H 9 0.00144 0.83131 86. RY*( 2) H 9 0.00019 2.42934 87. RY*( 3) H 9 0.00016 2.65093 88. RY*( 4) H 9 0.00001 3.18028 89. RY*( 1) H 10 0.00197 0.76288 90. RY*( 2) H 10 0.00017 2.41162 91. RY*( 3) H 10 0.00007 2.71209 92. RY*( 4) H 10 0.00001 3.18116 93. RY*( 1) H 11 0.00131 0.75717 94. RY*( 2) H 11 0.00021 2.41603 95. RY*( 3) H 11 0.00008 2.71347 96. RY*( 4) H 11 0.00001 3.18624 97. RY*( 1) B 12 0.00331 0.90905 98. RY*( 2) B 12 0.00207 0.64584 99. RY*( 3) B 12 0.00025 0.87125 100. RY*( 4) B 12 0.00022 0.81819 101. RY*( 5) B 12 0.00022 1.75823 102. RY*( 6) B 12 0.00013 3.59387 103. RY*( 7) B 12 0.00008 2.22576 104. RY*( 8) B 12 0.00002 2.14114 105. RY*( 9) B 12 0.00000 1.59160 106. RY*( 10) B 12 0.00001 2.04822 107. BD*( 1) C 1 - C 2 0.01822 0.80116 108. BD*( 2) C 1 - C 2 0.36771 0.24758 114(r),22(v),21(v),26(g) 35(g) 109. BD*( 1) C 1 - C 5 0.01838 0.78065 110. BD*( 1) C 1 - H 6 0.01839 0.64058 111. BD*( 1) C 2 - H 7 0.01521 0.65930 112. BD*( 1) C 2 - B 12 0.01031 0.74568 113. BD*( 1) C 3 - C 4 0.01822 0.80121 114. BD*( 2) C 3 - C 4 0.36761 0.24759 108(r),22(v),21(v),56(g) 45(g) 115. BD*( 1) C 3 - H 9 0.01521 0.65930 116. BD*( 1) C 3 - B 12 0.01031 0.74559 117. BD*( 1) C 4 - C 5 0.01838 0.78059 118. BD*( 1) C 4 - H 10 0.01840 0.64058 119. BD*( 1) C 5 - H 11 0.01273 0.64554 120. BD*( 1) H 8 - B 12 0.00490 0.69176 ------------------------------- Total Lewis 40.45418 ( 96.3195%) Valence non-Lewis 1.48661 ( 3.5395%) Rydberg non-Lewis 0.05921 ( 0.1410%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 -1.00000 1\1\GINC-CX1-15-37-1\SP\RB3LYP\6-31G(d,p)\C5H6B1(1-)\SCAN-USER-1\21-Oc t-2014\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\Borabe nzene Optimization\\-1,1\C,0,1.2196865,-0.67720894,-0.00002951\C,0,1.2 7758387,0.72052535,-0.00001248\C,0,-1.27741595,0.72081419,-0.0000007\C ,0,-1.21988095,-0.67689663,-0.00005344\C,0,-0.00016257,-1.37487476,0.0 0004883\H,0,2.14163029,-1.27127399,-0.00001814\H,0,2.28299387,1.159314 73,0.00000107\H,0,0.0003067,2.75126429,0.00004323\H,0,-2.28267955,1.15 993809,0.00004253\H,0,-2.14194752,-1.27077218,-0.00002269\H,0,-0.00031 392,-2.46652545,0.00011578\B,0,0.00022894,1.53277985,0.0000244\\Versio n=ES64L-G09RevD.01\State=1-A\HF=-219.0205298\RMSD=7.997e-09\Dipole=-0. 0001642,-1.1199425,0.0000184\Quadrupole=1.0483805,-3.4940842,2.4457036 ,-0.0007254,-0.0000291,-0.0000878\PG=C01 [X(C5H6B1)]\\@ HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 Job cpu time: 0 days 0 hours 0 minutes 31.7 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 21 13:18:33 2014.