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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: EM64W-G09RevC.01 23-Sep-2011 24-Jan-2013 ****************************************** %chk=H:\homework\lab\3rd year\Computational\Mod 2\Boratabenzene mo.chk ---------------------------------------------------- # ub3lyp/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=2/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; -------------------------- Boratabenzene optimisation -------------------------- Charge = 0 Multiplicity = 2 Symbolic Z-Matrix: C -1.24868 -0.67129 -0.00001 C 0.00002 -1.34804 -0.00001 C 1.24869 -0.67127 0. C 1.31234 0.70387 0.00003 C -1.31236 0.70384 0.00003 H -2.15137 -1.2802 -0.00002 H 0.00002 -2.43574 -0.00004 H 2.15141 -1.28014 0. H 2.29937 1.16419 0.00009 H -0.00004 2.72376 -0.00018 H -2.29939 1.16415 0.00009 B -0.00001 1.52826 -0.00003 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.248676 -0.671289 -0.000006 2 6 0 0.000023 -1.348035 -0.000014 3 6 0 1.248688 -0.671267 -0.000002 4 6 0 1.312339 0.703872 0.000026 5 6 0 -1.312364 0.703836 0.000033 6 1 0 -2.151369 -1.280201 -0.000016 7 1 0 0.000024 -2.435736 -0.000045 8 1 0 2.151410 -1.280136 -0.000004 9 1 0 2.299366 1.164189 0.000089 10 1 0 -0.000038 2.723760 -0.000184 11 1 0 -2.299394 1.164146 0.000092 12 5 0 -0.000013 1.528255 -0.000032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420294 0.000000 3 C 2.497363 1.420274 0.000000 4 C 2.906865 2.435671 1.376611 0.000000 5 C 1.376598 2.435679 2.906870 2.624703 0.000000 6 H 1.088866 2.152461 3.454155 3.991719 2.154143 7 H 2.161602 1.087701 2.161599 3.402838 3.402833 8 H 3.454168 2.152458 1.088866 2.154142 3.991725 9 H 3.994694 3.405620 2.114905 1.089089 3.640950 10 H 3.617382 4.071795 3.617392 2.408793 2.408795 11 H 2.114906 3.405638 3.994699 3.640943 1.089089 12 B 2.529259 2.876290 2.529259 1.549798 1.549817 6 7 8 9 10 6 H 0.000000 7 H 2.442080 0.000000 8 H 4.302779 2.442104 0.000000 9 H 5.077803 4.271584 2.448799 0.000000 10 H 4.545319 5.159496 4.545318 2.778403 0.000000 11 H 2.448824 4.271589 5.077811 4.598760 2.778387 12 B 3.537762 3.963991 3.537751 2.328022 1.195505 11 12 11 H 0.000000 12 B 2.328031 0.000000 Stoichiometry C5H6B(2) 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 -1.248676 0.671289 0.000006 2 6 0 0.000023 1.348035 0.000014 3 6 0 1.248688 0.671267 0.000002 4 6 0 1.312339 -0.703872 -0.000026 5 6 0 -1.312364 -0.703836 -0.000033 6 1 0 -2.151369 1.280201 0.000016 7 1 0 0.000024 2.435736 0.000045 8 1 0 2.151410 1.280136 0.000004 9 1 0 2.299366 -1.164189 -0.000089 10 1 0 -0.000038 -2.723760 0.000184 11 1 0 -2.299394 -1.164146 -0.000092 12 5 0 -0.000013 -1.528255 0.000032 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6349537 5.1181895 2.6820773 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 20 beta electrons nuclear repulsion energy 187.7099963433 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: Alpha Orbitals: 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) Beta Orbitals: Occupied (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) (A) The electronic state of the initial guess is 2-A. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 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(UB3LYP) = -218.956097200 A.U. after 18 cycles Convg = 0.4859D-08 -V/T = 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7757 S= 0.5128 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7757, after 0.7504 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: 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) Beta Orbitals: Occupied (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) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -10.22002 -10.19740 -10.19739 -10.17894 -10.17893 Alpha occ. eigenvalues -- -6.72466 -0.83213 -0.74551 -0.69005 -0.58554 Alpha occ. eigenvalues -- -0.53945 -0.50648 -0.42598 -0.42416 -0.41475 Alpha occ. eigenvalues -- -0.38386 -0.36130 -0.31206 -0.30615 -0.26276 Alpha occ. eigenvalues -- -0.22847 Alpha virt. eigenvalues -- -0.00465 -0.00218 0.08921 0.13955 0.14119 Alpha virt. eigenvalues -- 0.15415 0.17142 0.18265 0.21270 0.25365 Alpha virt. eigenvalues -- 0.27652 0.30456 0.30589 0.41027 0.41184 Alpha virt. eigenvalues -- 0.45786 0.47788 0.53588 0.54617 0.56885 Alpha virt. eigenvalues -- 0.57850 0.58192 0.59145 0.60580 0.60917 Alpha virt. eigenvalues -- 0.63667 0.65892 0.72686 0.78716 0.81150 Alpha virt. eigenvalues -- 0.82682 0.84118 0.84449 0.84926 0.91546 Alpha virt. eigenvalues -- 0.92866 0.95357 0.98565 1.04892 1.07675 Alpha virt. eigenvalues -- 1.08034 1.15412 1.16852 1.18083 1.28937 Alpha virt. eigenvalues -- 1.33691 1.34702 1.39582 1.40298 1.41155 Alpha virt. eigenvalues -- 1.54274 1.58649 1.61486 1.79236 1.83724 Alpha virt. eigenvalues -- 1.83857 1.86169 1.89281 1.89879 1.93396 Alpha virt. eigenvalues -- 1.96690 1.98084 2.06681 2.11305 2.23052 Alpha virt. eigenvalues -- 2.25432 2.28810 2.29374 2.32867 2.33645 Alpha virt. eigenvalues -- 2.38639 2.39355 2.40340 2.44220 2.45781 Alpha virt. eigenvalues -- 2.47717 2.51693 2.54608 2.55886 2.60205 Alpha virt. eigenvalues -- 2.66968 2.70930 2.71210 2.92311 2.98876 Alpha virt. eigenvalues -- 3.02711 3.13405 3.23098 3.23384 3.29933 Alpha virt. eigenvalues -- 3.40008 3.48266 3.62577 3.84352 4.14758 Alpha virt. eigenvalues -- 4.20493 4.36345 4.45760 4.71877 Beta occ. eigenvalues -- -10.21352 -10.19928 -10.19927 -10.17526 -10.17526 Beta occ. eigenvalues -- -6.72256 -0.82434 -0.74288 -0.67420 -0.57941 Beta occ. eigenvalues -- -0.53446 -0.50243 -0.42345 -0.42114 -0.41084 Beta occ. eigenvalues -- -0.37982 -0.33726 -0.30979 -0.30117 -0.25293 Beta virt. eigenvalues -- -0.13979 0.01377 0.02611 0.09075 0.13963 Beta virt. eigenvalues -- 0.15820 0.16333 0.17383 0.18544 0.22170 Beta virt. eigenvalues -- 0.25602 0.28099 0.30623 0.31145 0.41419 Beta virt. eigenvalues -- 0.41484 0.47426 0.48118 0.54009 0.55854 Beta virt. eigenvalues -- 0.57188 0.58645 0.58997 0.59579 0.60647 Beta virt. eigenvalues -- 0.61610 0.65792 0.66809 0.73757 0.79100 Beta virt. eigenvalues -- 0.81488 0.82622 0.84430 0.84708 0.85155 Beta virt. eigenvalues -- 0.91976 0.92997 0.95636 0.98749 1.05634 Beta virt. eigenvalues -- 1.07874 1.08396 1.17191 1.18450 1.18504 Beta virt. eigenvalues -- 1.29530 1.34532 1.36063 1.39869 1.40846 Beta virt. eigenvalues -- 1.42276 1.55526 1.59068 1.62789 1.79667 Beta virt. eigenvalues -- 1.84008 1.85242 1.86822 1.90135 1.90249 Beta virt. eigenvalues -- 1.94593 1.97397 1.98630 2.06818 2.13210 Beta virt. eigenvalues -- 2.23903 2.25939 2.29438 2.29717 2.33201 Beta virt. eigenvalues -- 2.33960 2.39078 2.39260 2.40495 2.45343 Beta virt. eigenvalues -- 2.45785 2.48011 2.52553 2.54792 2.56939 Beta virt. eigenvalues -- 2.60684 2.67447 2.71231 2.71810 2.92405 Beta virt. eigenvalues -- 2.99142 3.02964 3.13503 3.23135 3.23464 Beta virt. eigenvalues -- 3.30071 3.40284 3.48344 3.63265 3.84588 Beta virt. eigenvalues -- 4.15545 4.20619 4.37204 4.46281 4.72514 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.22002 -10.19740 -10.19739 -10.17894 -10.17893 1 1 C 1S 0.00996 -0.68823 0.71532 -0.01082 -0.01353 2 2S -0.00005 -0.03416 0.03542 -0.00103 -0.00092 3 2PX -0.00025 -0.00018 0.00011 0.00000 0.00004 4 2PY -0.00011 -0.00008 0.00002 0.00021 0.00032 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00776 0.01042 -0.01208 0.00896 0.00371 7 3PX 0.00369 0.00131 -0.00207 0.00255 0.00055 8 3PY -0.00091 -0.00111 0.00117 -0.00369 -0.00128 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00044 0.00629 -0.00643 0.00000 -0.00005 11 4YY -0.00040 0.00624 -0.00638 -0.00016 -0.00031 12 4ZZ -0.00030 0.00657 -0.00685 -0.00006 0.00005 13 4XY -0.00012 0.00003 0.00000 -0.00004 -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 0.99262 -0.00028 -0.01464 0.00019 0.00002 17 2S 0.05028 -0.00002 -0.00126 0.00020 0.00002 18 2PX 0.00000 -0.00040 0.00001 0.00000 -0.00001 19 2PY -0.00008 0.00000 0.00025 0.00001 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.01778 0.00016 0.00803 -0.00514 -0.00056 22 3PX 0.00000 0.00187 -0.00004 -0.00002 0.00022 23 3PY 0.00432 -0.00006 -0.00306 0.00333 0.00036 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00948 -0.00001 -0.00061 0.00012 0.00001 26 4YY -0.00946 -0.00001 -0.00029 0.00013 0.00001 27 4ZZ -0.00950 0.00000 -0.00008 0.00006 0.00001 28 4XY 0.00000 0.00018 0.00000 -0.00001 0.00007 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 0.00996 0.71538 0.68817 -0.01348 0.01088 32 2S -0.00005 0.03550 0.03407 -0.00120 0.00068 33 2PX 0.00025 -0.00018 -0.00010 0.00000 0.00004 34 2PY -0.00011 0.00008 0.00001 0.00027 -0.00027 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00776 -0.01088 -0.01167 0.00955 -0.00170 37 3PX -0.00369 0.00139 0.00202 -0.00261 -0.00001 38 3PY -0.00091 0.00115 0.00113 -0.00388 0.00046 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00044 -0.00653 -0.00618 -0.00001 0.00005 41 4YY -0.00040 -0.00648 -0.00613 -0.00022 0.00027 42 4ZZ -0.00030 -0.00683 -0.00659 -0.00005 -0.00007 43 4XY 0.00012 0.00004 0.00000 0.00005 -0.00003 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 0.00013 0.01224 0.01168 0.77393 -0.62172 47 2S 0.00018 0.00033 0.00038 0.03965 -0.03120 48 2PX -0.00002 -0.00001 0.00000 0.00010 -0.00014 49 2PY -0.00005 -0.00025 -0.00017 0.00034 -0.00013 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00399 0.00322 0.00288 -0.01989 0.00798 52 3PX 0.00169 -0.00048 -0.00010 0.00488 -0.00038 53 3PY -0.00116 0.00200 0.00141 -0.00351 -0.00050 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00008 -0.00029 -0.00030 -0.00704 0.00585 56 4YY 0.00011 -0.00038 -0.00038 -0.00703 0.00572 57 4ZZ 0.00005 -0.00018 -0.00016 -0.00717 0.00597 58 4XY -0.00002 -0.00002 -0.00001 -0.00015 0.00008 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 0.00013 -0.01178 0.01214 0.62190 0.77379 62 2S 0.00018 -0.00031 0.00040 0.03200 0.03901 63 2PX 0.00002 -0.00001 0.00000 -0.00007 -0.00016 64 2PY -0.00005 0.00025 -0.00018 0.00030 0.00020 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00399 -0.00311 0.00300 -0.01770 -0.01208 67 3PX -0.00169 -0.00048 0.00011 -0.00469 -0.00142 68 3PY -0.00116 -0.00195 0.00149 -0.00354 -0.00026 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00008 0.00028 -0.00031 -0.00562 -0.00723 71 4YY 0.00011 0.00036 -0.00039 -0.00564 -0.00710 72 4ZZ 0.00005 0.00017 -0.00017 -0.00572 -0.00738 73 4XY 0.00002 -0.00002 0.00001 0.00013 0.00011 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 0.00003 0.00035 -0.00038 0.00003 -0.00001 77 2S 0.00077 -0.00085 0.00093 0.00087 0.00012 78 3PX 0.00005 0.00018 -0.00016 0.00004 0.00005 79 3PY -0.00004 -0.00008 0.00012 0.00001 -0.00004 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 7 H 1S -0.00052 0.00000 0.00001 -0.00014 -0.00001 82 2S 0.00090 0.00001 0.00051 -0.00060 -0.00006 83 3PX 0.00000 -0.00001 0.00000 0.00000 -0.00003 84 3PY 0.00022 0.00000 -0.00011 -0.00001 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S 0.00003 -0.00037 -0.00037 0.00003 0.00001 87 2S 0.00077 0.00088 0.00089 0.00088 0.00007 88 3PX -0.00005 0.00019 0.00015 -0.00005 0.00004 89 3PY -0.00004 0.00009 0.00011 0.00000 0.00004 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S -0.00006 0.00002 -0.00003 -0.00054 0.00022 92 2S -0.00027 0.00022 0.00002 0.00029 -0.00106 93 3PX 0.00001 -0.00006 -0.00006 0.00026 -0.00018 94 3PY 0.00004 0.00001 0.00001 -0.00008 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-0.00186 0.00201 -0.00387 27 4ZZ -0.02418 -0.00927 -0.01491 0.00565 28 4XY 0.01020 0.00510 0.00510 0.00000 29 4XZ 0.00644 0.00292 0.00352 -0.00060 30 4YZ 0.00171 0.00077 0.00094 -0.00018 31 3 C 1S 1.99188 0.99594 0.99594 0.00001 32 2S 0.71550 0.35506 0.36044 -0.00538 33 2PX 0.73407 0.36324 0.37083 -0.00759 34 2PY 0.77044 0.38180 0.38864 -0.00685 35 2PZ 0.55533 0.24940 0.30593 -0.05653 36 3S 0.49769 0.23945 0.25824 -0.01879 37 3PX 0.21711 0.10280 0.11431 -0.01151 38 3PY 0.17734 0.08334 0.09400 -0.01066 39 3PZ 0.42898 0.18855 0.24043 -0.05188 40 4XX -0.00227 -0.00089 -0.00138 0.00049 41 4YY -0.00093 -0.00017 -0.00076 0.00059 42 4ZZ -0.02405 -0.01254 -0.01150 -0.00104 43 4XY 0.01597 0.00799 0.00798 0.00001 44 4XZ 0.00271 0.00198 0.00073 0.00125 45 4YZ 0.00449 0.00361 0.00088 0.00274 46 4 C 1S 1.99224 0.99609 0.99615 -0.00006 47 2S 0.71309 0.35880 0.35429 0.00451 48 2PX 0.77019 0.38583 0.38436 0.00147 49 2PY 0.76570 0.38511 0.38059 0.00452 50 2PZ 0.49188 0.32151 0.17037 0.15114 51 3S 0.61811 0.31881 0.29929 0.01952 52 3PX 0.22986 0.11719 0.11267 0.00452 53 3PY 0.17410 0.08849 0.08562 0.00287 54 3PZ 0.39241 0.25638 0.13603 0.12035 55 4XX -0.00233 -0.00248 0.00015 -0.00262 56 4YY -0.00170 -0.00204 0.00034 -0.00239 57 4ZZ -0.02161 -0.00891 -0.01271 0.00380 58 4XY 0.00849 0.00426 0.00423 0.00002 59 4XZ 0.00054 0.00043 0.00011 0.00032 60 4YZ 0.00427 0.00193 0.00234 -0.00041 61 5 C 1S 1.99224 0.99609 0.99615 -0.00006 62 2S 0.71308 0.35880 0.35429 0.00451 63 2PX 0.77019 0.38583 0.38436 0.00147 64 2PY 0.76570 0.38511 0.38059 0.00452 65 2PZ 0.49188 0.32150 0.17038 0.15111 66 3S 0.61811 0.31881 0.29929 0.01952 67 3PX 0.22987 0.11719 0.11267 0.00452 68 3PY 0.17410 0.08849 0.08561 0.00287 69 3PZ 0.39241 0.25637 0.13604 0.12033 70 4XX -0.00233 -0.00247 0.00015 -0.00262 71 4YY -0.00170 -0.00204 0.00034 -0.00239 72 4ZZ -0.02161 -0.00891 -0.01271 0.00380 73 4XY 0.00849 0.00426 0.00423 0.00002 74 4XZ 0.00054 0.00043 0.00011 0.00032 75 4YZ 0.00427 0.00193 0.00234 -0.00041 76 6 H 1S 0.53836 0.27015 0.26822 0.00193 77 2S 0.36124 0.18219 0.17905 0.00314 78 3PX 0.00628 0.00314 0.00314 -0.00001 79 3PY 0.00378 0.00189 0.00190 -0.00001 80 3PZ 0.00258 0.00114 0.00143 -0.00029 81 7 H 1S 0.53843 0.26470 0.27372 -0.00902 82 2S 0.35067 0.16775 0.18292 -0.01517 83 3PX 0.00196 0.00096 0.00100 -0.00004 84 3PY 0.00823 0.00414 0.00410 0.00004 85 3PZ 0.00243 0.00187 0.00055 0.00132 86 8 H 1S 0.53836 0.27015 0.26822 0.00193 87 2S 0.36123 0.18219 0.17905 0.00314 88 3PX 0.00628 0.00314 0.00314 -0.00001 89 3PY 0.00378 0.00188 0.00190 -0.00001 90 3PZ 0.00258 0.00114 0.00143 -0.00029 91 9 H 1S 0.53684 0.26565 0.27118 -0.00553 92 2S 0.36734 0.17881 0.18853 -0.00972 93 3PX 0.00718 0.00360 0.00358 0.00003 94 3PY 0.00369 0.00183 0.00186 -0.00004 95 3PZ 0.00242 0.00159 0.00083 0.00076 96 10 H 1S 0.52701 0.26156 0.26544 -0.00388 97 2S 0.54500 0.26732 0.27768 -0.01036 98 3PX 0.00076 0.00037 0.00039 -0.00002 99 3PY 0.00505 0.00255 0.00250 0.00005 100 3PZ 0.00043 0.00040 0.00003 0.00037 101 11 H 1S 0.53683 0.26565 0.27118 -0.00553 102 2S 0.36734 0.17881 0.18853 -0.00972 103 3PX 0.00718 0.00360 0.00358 0.00003 104 3PY 0.00369 0.00183 0.00186 -0.00004 105 3PZ 0.00242 0.00159 0.00083 0.00076 106 12 B 1S 1.99152 0.99573 0.99579 -0.00005 107 2S 0.56174 0.27982 0.28192 -0.00210 108 2PX 0.63275 0.31346 0.31929 -0.00583 109 2PY 0.66069 0.33071 0.32998 0.00073 110 2PZ 0.17316 0.15494 0.01821 0.13673 111 3S 0.35703 0.19085 0.16618 0.02467 112 3PX 0.12745 0.06213 0.06532 -0.00320 113 3PY 0.15729 0.08180 0.07549 0.00632 114 3PZ 0.14997 0.13060 0.01937 0.11124 115 4XX 0.01682 0.00735 0.00947 -0.00212 116 4YY 0.02061 0.00905 0.01157 -0.00252 117 4ZZ -0.01466 -0.00501 -0.00966 0.00465 118 4XY 0.01726 0.00868 0.00858 0.00010 119 4XZ 0.00500 0.00303 0.00197 0.00106 120 4YZ 0.00269 0.00194 0.00075 0.00119 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.820840 0.487909 -0.048173 -0.023664 0.577930 0.365539 2 C 0.487909 4.937040 0.487922 -0.034480 -0.034480 -0.053772 3 C -0.048173 0.487922 4.820843 0.577918 -0.023665 0.005160 4 C -0.023664 -0.034480 0.577918 4.867327 -0.022211 -0.000032 5 C 0.577930 -0.034480 -0.023665 -0.022211 4.867331 -0.041886 6 H 0.365539 -0.053772 0.005160 -0.000032 -0.041886 0.647778 7 H -0.042428 0.367104 -0.042429 0.005095 0.005095 -0.006595 8 H 0.005160 -0.053771 0.365539 -0.041886 -0.000032 -0.000146 9 H 0.000410 0.006684 -0.034569 0.356905 0.002430 0.000011 10 H 0.001238 0.001036 0.001238 -0.024646 -0.024647 -0.000127 11 H -0.034569 0.006684 0.000410 0.002430 0.356906 -0.010423 12 B -0.025934 -0.055567 -0.025935 0.472478 0.472470 0.006728 7 8 9 10 11 12 1 C -0.042428 0.005160 0.000410 0.001238 -0.034569 -0.025934 2 C 0.367104 -0.053771 0.006684 0.001036 0.006684 -0.055567 3 C -0.042429 0.365539 -0.034569 0.001238 0.000410 -0.025935 4 C 0.005095 -0.041886 0.356905 -0.024646 0.002430 0.472478 5 C 0.005095 -0.000032 0.002430 -0.024647 0.356906 0.472470 6 H -0.006595 -0.000146 0.000011 -0.000127 -0.010423 0.006728 7 H 0.622340 -0.006595 -0.000199 0.000007 -0.000199 0.000521 8 H -0.006595 0.647775 -0.010423 -0.000127 0.000011 0.006728 9 H -0.000199 -0.010423 0.642228 -0.001685 -0.000077 -0.044247 10 H 0.000007 -0.000127 -0.001685 0.753251 -0.001684 0.374395 11 H -0.000199 0.000011 -0.000077 -0.001684 0.642227 -0.044246 12 B 0.000521 0.006728 -0.044247 0.374395 -0.044246 3.721932 Mulliken atomic charges: 1 1 C -0.084257 2 C -0.062308 3 C -0.084259 4 C -0.135235 5 C -0.135242 6 H 0.087765 7 H 0.098282 8 H 0.087767 9 H 0.082530 10 H -0.078249 11 H 0.082530 12 B 0.140675 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003508 2 C 0.035974 3 C 0.003508 4 C -0.052704 5 C -0.052712 12 B 0.062426 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.157531 0.013548 0.000513 -0.000525 -0.018662 0.001389 2 C 0.013548 0.510929 0.013549 -0.014040 -0.014039 -0.000468 3 C 0.000513 0.013549 -0.157543 -0.018663 -0.000525 0.000032 4 C -0.000525 -0.014040 -0.018663 0.290059 -0.000573 -0.000047 5 C -0.018662 -0.014039 -0.000525 -0.000573 0.290017 -0.000060 6 H 0.001389 -0.000468 0.000032 -0.000047 -0.000060 0.003340 7 H 0.000447 0.002281 0.000447 -0.000090 -0.000090 0.000173 8 H 0.000032 -0.000468 0.001389 -0.000060 -0.000047 -0.000001 9 H -0.000068 -0.000023 0.000576 0.002366 0.000072 -0.000001 10 H 0.000023 -0.000037 0.000023 -0.000570 -0.000570 0.000003 11 H 0.000576 -0.000023 -0.000068 0.000072 0.002366 0.000331 12 B -0.004853 -0.010751 -0.004854 0.049638 0.049633 0.000070 7 8 9 10 11 12 1 C 0.000447 0.000032 -0.000068 0.000023 0.000576 -0.004853 2 C 0.002281 -0.000468 -0.000023 -0.000037 -0.000023 -0.010751 3 C 0.000447 0.001389 0.000576 0.000023 -0.000068 -0.004854 4 C -0.000090 -0.000060 0.002366 -0.000570 0.000072 0.049638 5 C -0.000090 -0.000047 0.000072 -0.000570 0.002366 0.049633 6 H 0.000173 -0.000001 -0.000001 0.000003 0.000331 0.000070 7 H -0.026206 0.000173 0.000006 0.000000 0.000006 -0.000011 8 H 0.000173 0.003341 0.000331 0.000003 -0.000001 0.000070 9 H 0.000006 0.000331 -0.017992 0.000060 0.000003 0.000167 10 H 0.000000 0.000003 0.000060 -0.018273 0.000060 0.005433 11 H 0.000006 -0.000001 0.000003 0.000060 -0.017990 0.000166 12 B -0.000011 0.000070 0.000167 0.005433 0.000166 0.186163 Mulliken atomic spin densities: 1 1 C -0.165110 2 C 0.500458 3 C -0.165123 4 C 0.307567 5 C 0.307522 6 H 0.004763 7 H -0.022865 8 H 0.004763 9 H -0.014503 10 H -0.013843 11 H -0.014501 12 B 0.270872 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 480.1082 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 1.7339 Z= -0.0001 Tot= 1.7339 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.4140 YY= -35.5557 ZZ= -37.5177 XY= -0.0001 XZ= 0.0000 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7485 YY= -0.3933 ZZ= -2.3552 XY= -0.0001 XZ= 0.0000 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= 21.6142 ZZZ= -0.0002 XYY= 0.0000 XXY= 2.6496 XXZ= -0.0005 XZZ= 0.0000 YZZ= 1.0833 YYZ= -0.0008 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.3717 YYYY= -333.6241 ZZZZ= -39.3315 XXXY= 0.0000 XXXZ= -0.0001 YYYX= -0.0006 YYYZ= 0.0030 ZZZX= 0.0000 ZZZY= 0.0006 XXYY= -100.9441 XXZZ= -65.8318 YYZZ= -61.7092 XXYZ= 0.0009 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.877099963433D+02 E-N=-1.315993197424D+03 KE= 3.246679124270D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.220025 15.876705 2 O -10.197401 15.881984 3 O -10.197394 15.882481 4 O -10.178938 15.881518 5 O -10.178928 15.878590 6 O -6.724661 10.793449 7 O -0.832133 1.495256 8 O -0.745515 1.597472 9 O -0.690046 1.499111 10 O -0.585544 1.415083 11 O -0.539449 1.260653 12 O -0.506479 1.017050 13 O -0.425976 1.181801 14 O -0.424158 1.207138 15 O -0.414746 1.352488 16 O -0.383859 1.234156 17 O -0.361299 0.936264 18 O -0.312057 1.103211 19 O -0.306147 1.302203 20 O -0.262756 1.102179 21 O -0.228468 1.037778 22 V -0.004653 1.327698 23 V -0.002185 1.136248 24 V 0.089214 0.898126 25 V 0.139545 0.955796 26 V 0.141193 1.494382 27 V 0.154146 1.027485 28 V 0.171415 1.160165 29 V 0.182649 1.199177 30 V 0.212704 1.238170 31 V 0.253649 1.042749 32 V 0.276522 1.124755 33 V 0.304560 1.554821 34 V 0.305886 1.484168 35 V 0.410268 1.506523 36 V 0.411836 1.425350 37 V 0.457855 1.600600 38 V 0.477879 1.431967 39 V 0.535884 1.862483 40 V 0.546169 1.956606 41 V 0.568846 2.060820 42 V 0.578500 2.455332 43 V 0.581925 2.257739 44 V 0.591451 2.045860 45 V 0.605800 2.166551 46 V 0.609174 2.070378 47 V 0.636673 2.118562 48 V 0.658922 2.234242 49 V 0.726862 2.234162 50 V 0.787161 2.139340 51 V 0.811502 2.510534 52 V 0.826822 2.584896 53 V 0.841175 2.502471 54 V 0.844490 2.454080 55 V 0.849255 2.412566 56 V 0.915465 2.406435 57 V 0.928660 2.713031 58 V 0.953573 2.235293 59 V 0.985649 2.341096 60 V 1.048922 1.999124 61 V 1.076745 2.231809 62 V 1.080335 2.089470 63 V 1.154117 2.129023 64 V 1.168515 2.060239 65 V 1.180833 2.272045 66 V 1.289374 2.378430 67 V 1.336912 2.409610 68 V 1.347016 2.453105 69 V 1.395816 2.488894 70 V 1.402977 2.487543 71 V 1.411551 2.544742 72 V 1.542738 2.542385 73 V 1.586489 2.829733 74 V 1.614860 2.723492 75 V 1.792363 3.035015 76 V 1.837243 3.203495 77 V 1.838566 2.862993 78 V 1.861693 3.121812 79 V 1.892806 2.879475 80 V 1.898788 3.207574 81 V 1.933962 3.257577 82 V 1.966899 3.283232 83 V 1.980840 2.970161 84 V 2.066806 3.368281 85 V 2.113048 3.286523 86 V 2.230516 3.465573 87 V 2.254317 3.461331 88 V 2.288097 3.466181 89 V 2.293741 3.559123 90 V 2.328674 3.430948 91 V 2.336446 3.147701 92 V 2.386391 3.315703 93 V 2.393550 3.312820 94 V 2.403402 3.306241 95 V 2.442202 3.903373 96 V 2.457812 3.788330 97 V 2.477169 3.800733 98 V 2.516930 3.452625 99 V 2.546080 3.817503 100 V 2.558856 3.765719 101 V 2.602049 3.653207 102 V 2.669679 3.936088 103 V 2.709301 4.192259 104 V 2.712105 3.744567 105 V 2.923107 4.192936 106 V 2.988756 4.622797 107 V 3.027105 4.649438 108 V 3.134050 4.525058 109 V 3.230984 4.740401 110 V 3.233843 4.875922 111 V 3.299331 4.923900 112 V 3.400077 5.349998 113 V 3.482660 5.349579 114 V 3.625767 7.365065 115 V 3.843524 5.928584 116 V 4.147577 10.015423 117 V 4.204935 10.161764 118 V 4.363451 10.155824 119 V 4.457596 9.875834 120 V 4.718774 10.003439 Orbital energies and kinetic energies (beta): 1 2 1 O -10.213516 15.887196 2 O -10.199279 15.879224 3 O -10.199269 15.879823 4 O -10.175263 15.887663 5 O -10.175255 15.884726 6 O -6.722562 10.797374 7 O -0.824335 1.493966 8 O -0.742876 1.597492 9 O -0.674196 1.485617 10 O -0.579406 1.406753 11 O -0.534463 1.233711 12 O -0.502430 1.028474 13 O -0.423448 1.200369 14 O -0.421138 1.171563 15 O -0.410841 1.360072 16 O -0.379824 1.240606 17 O -0.337256 0.922062 18 O -0.309788 1.103263 19 O -0.301166 1.305363 20 O -0.252928 1.100353 21 V -0.139788 0.971505 22 V 0.013770 1.308545 23 V 0.026111 1.123713 24 V 0.090751 0.902777 25 V 0.139629 0.958191 26 V 0.158199 1.012335 27 V 0.163326 1.447122 28 V 0.173834 1.153719 29 V 0.185435 1.187525 30 V 0.221699 1.223157 31 V 0.256019 1.036709 32 V 0.280988 1.147967 33 V 0.306227 1.551132 34 V 0.311446 1.470952 35 V 0.414186 1.513972 36 V 0.414836 1.420305 37 V 0.474261 1.640065 38 V 0.481182 1.418566 39 V 0.540089 1.870500 40 V 0.558543 1.966782 41 V 0.571882 2.059762 42 V 0.586451 2.260348 43 V 0.589973 2.444864 44 V 0.595795 2.049741 45 V 0.606471 2.163312 46 V 0.616101 2.152890 47 V 0.657924 2.175955 48 V 0.668087 2.249732 49 V 0.737571 2.264651 50 V 0.790999 2.161303 51 V 0.814882 2.507945 52 V 0.826215 2.573825 53 V 0.844304 2.507259 54 V 0.847078 2.469598 55 V 0.851547 2.418335 56 V 0.919756 2.390357 57 V 0.929971 2.719412 58 V 0.956357 2.246517 59 V 0.987492 2.339227 60 V 1.056342 1.993077 61 V 1.078741 2.252989 62 V 1.083962 2.058700 63 V 1.171909 2.132557 64 V 1.184501 2.269890 65 V 1.185041 2.059964 66 V 1.295296 2.374152 67 V 1.345320 2.407461 68 V 1.360634 2.450066 69 V 1.398687 2.487631 70 V 1.408465 2.480795 71 V 1.422763 2.545463 72 V 1.555259 2.540613 73 V 1.590680 2.834937 74 V 1.627885 2.724712 75 V 1.796666 3.034848 76 V 1.840078 3.205548 77 V 1.852421 2.859843 78 V 1.868217 3.124969 79 V 1.901349 3.210926 80 V 1.902487 2.877485 81 V 1.945926 3.231784 82 V 1.973966 3.300256 83 V 1.986301 2.967673 84 V 2.068178 3.361973 85 V 2.132095 3.287696 86 V 2.239032 3.453327 87 V 2.259391 3.447923 88 V 2.294382 3.458185 89 V 2.297173 3.562448 90 V 2.332014 3.444580 91 V 2.339597 3.152386 92 V 2.390782 3.320369 93 V 2.392602 3.314905 94 V 2.404950 3.308105 95 V 2.453430 3.884624 96 V 2.457848 3.785966 97 V 2.480112 3.799156 98 V 2.525529 3.458759 99 V 2.547925 3.811301 100 V 2.569391 3.749164 101 V 2.606844 3.671106 102 V 2.674469 3.947939 103 V 2.712308 4.198990 104 V 2.718103 3.747173 105 V 2.924051 4.194410 106 V 2.991418 4.597325 107 V 3.029636 4.672116 108 V 3.135030 4.524539 109 V 3.231353 4.741584 110 V 3.234640 4.875164 111 V 3.300709 4.923131 112 V 3.402837 5.340284 113 V 3.483438 5.348237 114 V 3.632647 7.368197 115 V 3.845879 5.935861 116 V 4.155449 10.016870 117 V 4.206193 10.158377 118 V 4.372037 10.152082 119 V 4.462813 9.880569 120 V 4.725139 10.011594 Total kinetic energy from orbitals= 2.168022417477D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.02430 -27.32023 -9.74854 -9.11305 2 C(13) 0.05177 58.19437 20.76520 19.41155 3 C(13) -0.02430 -27.32205 -9.74919 -9.11365 4 C(13) 0.02393 26.90445 9.60018 8.97436 5 C(13) 0.02393 26.90020 9.59866 8.97294 6 H(1) 0.00151 6.76325 2.41329 2.25598 7 H(1) -0.00732 -32.72937 -11.67865 -10.91734 8 H(1) 0.00151 6.76393 2.41354 2.25621 9 H(1) -0.00452 -20.19385 -7.20567 -6.73594 10 H(1) -0.00329 -14.71509 -5.25071 -4.90843 11 H(1) -0.00452 -20.19127 -7.20475 -6.73508 12 B(11) 0.00951 13.63804 4.86639 4.54916 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.055546 0.064050 -0.119596 2 Atom -0.255884 -0.238915 0.494799 3 Atom 0.055550 0.064055 -0.119605 4 Atom -0.142647 -0.155187 0.297834 5 Atom -0.142625 -0.155165 0.297791 6 Atom 0.005365 0.001108 -0.006473 7 Atom -0.034392 0.036520 -0.002128 8 Atom 0.005364 0.001110 -0.006473 9 Atom 0.020866 -0.017831 -0.003035 10 Atom -0.012537 0.016163 -0.003626 11 Atom 0.020864 -0.017829 -0.003035 12 Atom -0.057801 -0.067274 0.125075 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.005856 0.000000 0.000000 2 Atom 0.000000 0.000002 -0.000009 3 Atom -0.005857 -0.000001 -0.000001 4 Atom -0.002787 0.000014 -0.000029 5 Atom 0.002786 -0.000012 -0.000032 6 Atom 0.003986 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom -0.003986 0.000000 0.000000 9 Atom -0.013666 -0.000003 0.000001 10 Atom 0.000001 0.000000 -0.000005 11 Atom 0.013663 0.000003 0.000001 12 Atom 0.000001 -0.000002 0.000036 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1196 -16.049 -5.727 -5.353 0.0000 0.0000 1.0000 1 C(13) Bbb 0.0526 7.053 2.517 2.353 0.8909 -0.4541 0.0000 Bcc 0.0670 8.995 3.210 3.001 0.4541 0.8909 0.0000 Baa -0.2559 -34.337 -12.252 -11.454 1.0000 0.0000 0.0000 2 C(13) Bbb -0.2389 -32.060 -11.440 -10.694 0.0000 1.0000 0.0000 Bcc 0.4948 66.397 23.692 22.148 0.0000 0.0000 1.0000 Baa -0.1196 -16.050 -5.727 -5.354 0.0000 0.0000 1.0000 3 C(13) Bbb 0.0526 7.054 2.517 2.353 0.8909 0.4541 0.0000 Bcc 0.0670 8.996 3.210 3.001 -0.4541 0.8909 0.0000 Baa -0.1558 -20.904 -7.459 -6.973 0.2076 0.9782 0.0001 4 C(13) Bbb -0.1421 -19.063 -6.802 -6.359 0.9782 -0.2076 0.0000 Bcc 0.2978 39.966 14.261 13.331 0.0000 -0.0001 1.0000 Baa -0.1558 -20.901 -7.458 -6.972 -0.2076 0.9782 0.0001 5 C(13) Bbb -0.1420 -19.060 -6.801 -6.358 0.9782 0.2076 0.0000 Bcc 0.2978 39.961 14.259 13.329 0.0000 -0.0001 1.0000 Baa -0.0065 -3.454 -1.232 -1.152 0.0000 0.0000 1.0000 6 H(1) Bbb -0.0013 -0.684 -0.244 -0.228 -0.5143 0.8576 0.0000 Bcc 0.0078 4.138 1.476 1.380 0.8576 0.5143 0.0000 Baa -0.0344 -18.350 -6.548 -6.121 1.0000 0.0000 0.0000 7 H(1) Bbb -0.0021 -1.136 -0.405 -0.379 0.0000 0.0000 1.0000 Bcc 0.0365 19.486 6.953 6.500 0.0000 1.0000 0.0000 Baa -0.0065 -3.454 -1.232 -1.152 0.0000 0.0000 1.0000 8 H(1) Bbb -0.0013 -0.684 -0.244 -0.228 0.5144 0.8576 0.0000 Bcc 0.0078 4.137 1.476 1.380 0.8576 -0.5144 0.0000 Baa -0.0222 -11.829 -4.221 -3.946 0.3027 0.9531 0.0000 9 H(1) Bbb -0.0030 -1.619 -0.578 -0.540 0.0001 0.0000 1.0000 Bcc 0.0252 13.448 4.799 4.486 0.9531 -0.3027 -0.0001 Baa -0.0125 -6.689 -2.387 -2.231 1.0000 0.0000 0.0000 10 H(1) Bbb -0.0036 -1.935 -0.690 -0.645 0.0000 0.0003 1.0000 Bcc 0.0162 8.624 3.077 2.877 0.0000 1.0000 -0.0003 Baa -0.0222 -11.827 -4.220 -3.945 -0.3026 0.9531 0.0000 11 H(1) Bbb -0.0030 -1.619 -0.578 -0.540 -0.0001 0.0000 1.0000 Bcc 0.0252 13.447 4.798 4.485 0.9531 0.3026 0.0001 Baa -0.0673 -11.518 -4.110 -3.842 -0.0001 1.0000 -0.0002 12 B(11) Bbb -0.0578 -9.896 -3.531 -3.301 1.0000 0.0001 0.0000 Bcc 0.1251 21.415 7.641 7.143 0.0000 0.0002 1.0000 --------------------------------------------------------------------------------- ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Boratabenzene optimisation Storage needed: 43764 in NPA, 58119 in NBO ( 33553616 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 1.99913 2 C 1 S Val( 2S) 0.97549 3 C 1 S Ryd( 3S) 0.00069 4 C 1 S Ryd( 4S) 0.00004 5 C 1 px Val( 2p) 1.14812 6 C 1 px Ryd( 3p) 0.00557 7 C 1 py Val( 2p) 1.12811 8 C 1 py Ryd( 3p) 0.00501 9 C 1 pz Val( 2p) 0.99875 10 C 1 pz Ryd( 3p) 0.00066 11 C 1 dxy Ryd( 3d) 0.00096 12 C 1 dxz Ryd( 3d) 0.00031 13 C 1 dyz Ryd( 3d) 0.00047 14 C 1 dx2y2 Ryd( 3d) 0.00059 15 C 1 dz2 Ryd( 3d) 0.00035 16 C 2 S Cor( 1S) 1.99914 17 C 2 S Val( 2S) 0.98957 18 C 2 S Ryd( 3S) 0.00059 19 C 2 S Ryd( 4S) 0.00004 20 C 2 px Val( 2p) 1.05345 21 C 2 px Ryd( 3p) 0.00360 22 C 2 py Val( 2p) 1.18564 23 C 2 py Ryd( 3p) 0.00492 24 C 2 pz Val( 2p) 0.88168 25 C 2 pz Ryd( 3p) 0.00075 26 C 2 dxy Ryd( 3d) 0.00063 27 C 2 dxz Ryd( 3d) 0.00058 28 C 2 dyz Ryd( 3d) 0.00023 29 C 2 dx2y2 Ryd( 3d) 0.00088 30 C 2 dz2 Ryd( 3d) 0.00042 31 C 3 S Cor( 1S) 1.99913 32 C 3 S Val( 2S) 0.97549 33 C 3 S Ryd( 3S) 0.00069 34 C 3 S Ryd( 4S) 0.00004 35 C 3 px Val( 2p) 1.14814 36 C 3 px Ryd( 3p) 0.00557 37 C 3 py Val( 2p) 1.12810 38 C 3 py Ryd( 3p) 0.00501 39 C 3 pz Val( 2p) 0.99876 40 C 3 pz Ryd( 3p) 0.00066 41 C 3 dxy Ryd( 3d) 0.00096 42 C 3 dxz Ryd( 3d) 0.00031 43 C 3 dyz Ryd( 3d) 0.00047 44 C 3 dx2y2 Ryd( 3d) 0.00059 45 C 3 dz2 Ryd( 3d) 0.00035 46 C 4 S Cor( 1S) 1.99910 47 C 4 S Val( 2S) 1.08246 48 C 4 S Ryd( 3S) 0.00102 49 C 4 S Ryd( 4S) 0.00002 50 C 4 px Val( 2p) 1.30632 51 C 4 px Ryd( 3p) 0.00509 52 C 4 py Val( 2p) 1.14665 53 C 4 py Ryd( 3p) 0.00311 54 C 4 pz Val( 2p) 0.90739 55 C 4 pz Ryd( 3p) 0.00035 56 C 4 dxy Ryd( 3d) 0.00045 57 C 4 dxz Ryd( 3d) 0.00007 58 C 4 dyz Ryd( 3d) 0.00048 59 C 4 dx2y2 Ryd( 3d) 0.00070 60 C 4 dz2 Ryd( 3d) 0.00035 61 C 5 S Cor( 1S) 1.99910 62 C 5 S Val( 2S) 1.08245 63 C 5 S Ryd( 3S) 0.00102 64 C 5 S Ryd( 4S) 0.00002 65 C 5 px Val( 2p) 1.30632 66 C 5 px Ryd( 3p) 0.00509 67 C 5 py Val( 2p) 1.14666 68 C 5 py Ryd( 3p) 0.00311 69 C 5 pz Val( 2p) 0.90740 70 C 5 pz Ryd( 3p) 0.00035 71 C 5 dxy Ryd( 3d) 0.00045 72 C 5 dxz Ryd( 3d) 0.00007 73 C 5 dyz Ryd( 3d) 0.00048 74 C 5 dx2y2 Ryd( 3d) 0.00070 75 C 5 dz2 Ryd( 3d) 0.00035 76 H 6 S Val( 1S) 0.76258 77 H 6 S Ryd( 2S) 0.00123 78 H 6 px Ryd( 2p) 0.00032 79 H 6 py Ryd( 2p) 0.00016 80 H 6 pz Ryd( 2p) 0.00011 81 H 7 S Val( 1S) 0.76566 82 H 7 S Ryd( 2S) 0.00089 83 H 7 px Ryd( 2p) 0.00007 84 H 7 py Ryd( 2p) 0.00043 85 H 7 pz Ryd( 2p) 0.00011 86 H 8 S Val( 1S) 0.76257 87 H 8 S Ryd( 2S) 0.00123 88 H 8 px Ryd( 2p) 0.00032 89 H 8 py Ryd( 2p) 0.00016 90 H 8 pz Ryd( 2p) 0.00011 91 H 9 S Val( 1S) 0.76580 92 H 9 S Ryd( 2S) 0.00089 93 H 9 px Ryd( 2p) 0.00037 94 H 9 py Ryd( 2p) 0.00018 95 H 9 pz Ryd( 2p) 0.00011 96 H 10 S Val( 1S) 1.06116 97 H 10 S Ryd( 2S) 0.00028 98 H 10 px Ryd( 2p) 0.00001 99 H 10 py Ryd( 2p) 0.00042 100 H 10 pz Ryd( 2p) 0.00001 101 H 11 S Val( 1S) 0.76579 102 H 11 S Ryd( 2S) 0.00089 103 H 11 px Ryd( 2p) 0.00037 104 H 11 py Ryd( 2p) 0.00018 105 H 11 pz Ryd( 2p) 0.00011 106 B 12 S Cor( 1S) 1.99926 107 B 12 S Val( 2S) 0.74610 108 B 12 S Ryd( 3S) 0.00043 109 B 12 S Ryd( 4S) 0.00013 110 B 12 px Val( 2p) 0.65793 111 B 12 px Ryd( 3p) 0.00314 112 B 12 py Val( 2p) 0.83754 113 B 12 py Ryd( 3p) 0.00377 114 B 12 pz Val( 2p) 0.29788 115 B 12 pz Ryd( 3p) 0.00073 116 B 12 dxy Ryd( 3d) 0.00099 117 B 12 dxz Ryd( 3d) 0.00031 118 B 12 dyz Ryd( 3d) 0.00031 119 B 12 dx2y2 Ryd( 3d) 0.00082 120 B 12 dz2 Ryd( 3d) 0.00039 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.26425 1.99913 4.25048 0.01464 6.26425 C 2 -0.12213 1.99914 4.11034 0.01265 6.12213 C 3 -0.26426 1.99913 4.25048 0.01464 6.26426 C 4 -0.45356 1.99910 4.44282 0.01164 6.45356 C 5 -0.45356 1.99910 4.44283 0.01164 6.45356 H 6 0.23560 0.00000 0.76258 0.00182 0.76440 H 7 0.23283 0.00000 0.76566 0.00151 0.76717 H 8 0.23561 0.00000 0.76257 0.00182 0.76439 H 9 0.23266 0.00000 0.76580 0.00155 0.76734 H 10 -0.06187 0.00000 1.06116 0.00071 1.06187 H 11 0.23266 0.00000 0.76579 0.00155 0.76734 B 12 0.45027 1.99926 2.53945 0.01102 4.54973 ======================================================================= * Total * 0.00000 11.99486 28.91996 0.08518 41.00000 Natural Population -------------------------------------------------------- Core 11.99486 ( 99.9572% of 12) Valence 28.91996 ( 99.7240% of 29) Natural Minimal Basis 40.91482 ( 99.7922% of 41) Natural Rydberg Basis 0.08518 ( 0.2078% of 41) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.98)2p( 3.27)3p( 0.01) C 2 [core]2S( 0.99)2p( 3.12)3p( 0.01) C 3 [core]2S( 0.98)2p( 3.27)3p( 0.01) C 4 [core]2S( 1.08)2p( 3.36)3p( 0.01) C 5 [core]2S( 1.08)2p( 3.36)3p( 0.01) H 6 1S( 0.76) H 7 1S( 0.77) H 8 1S( 0.76) H 9 1S( 0.77) H 10 1S( 1.06) H 11 1S( 0.77) B 12 [core]2S( 0.75)2p( 1.79)3p( 0.01) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 0.99957 -10.05146 2 C 1 S Val( 2S) 0.48389 -0.17904 3 C 1 S Ryd( 3S) 0.00035 1.14218 4 C 1 S Ryd( 4S) 0.00002 4.04614 5 C 1 px Val( 2p) 0.57003 -0.05303 6 C 1 px Ryd( 3p) 0.00283 0.93680 7 C 1 py Val( 2p) 0.56061 -0.05022 8 C 1 py Ryd( 3p) 0.00254 0.81729 9 C 1 pz Val( 2p) 0.45236 -0.09949 10 C 1 pz Ryd( 3p) 0.00022 0.61749 11 C 1 dxy Ryd( 3d) 0.00047 2.56455 12 C 1 dxz Ryd( 3d) 0.00021 1.89853 13 C 1 dyz Ryd( 3d) 0.00035 1.94164 14 C 1 dx2y2 Ryd( 3d) 0.00028 2.45690 15 C 1 dz2 Ryd( 3d) 0.00019 2.34122 16 C 2 S Cor( 1S) 0.99957 -10.07737 17 C 2 S Val( 2S) 0.50413 -0.22468 18 C 2 S Ryd( 3S) 0.00029 1.04577 19 C 2 S Ryd( 4S) 0.00002 4.14784 20 C 2 px Val( 2p) 0.53131 -0.04872 21 C 2 px Ryd( 3p) 0.00175 0.70337 22 C 2 py Val( 2p) 0.59756 -0.07026 23 C 2 py Ryd( 3p) 0.00248 1.09653 24 C 2 pz Val( 2p) 0.64197 -0.15744 25 C 2 pz Ryd( 3p) 0.00075 0.59811 26 C 2 dxy Ryd( 3d) 0.00032 2.39160 27 C 2 dxz Ryd( 3d) 0.00028 1.90101 28 C 2 dyz Ryd( 3d) 0.00011 1.85080 29 C 2 dx2y2 Ryd( 3d) 0.00045 2.55303 30 C 2 dz2 Ryd( 3d) 0.00010 2.26415 31 C 3 S Cor( 1S) 0.99957 -10.05146 32 C 3 S Val( 2S) 0.48389 -0.17903 33 C 3 S Ryd( 3S) 0.00035 1.14218 34 C 3 S Ryd( 4S) 0.00002 4.04614 35 C 3 px Val( 2p) 0.57003 -0.05304 36 C 3 px Ryd( 3p) 0.00283 0.93682 37 C 3 py Val( 2p) 0.56060 -0.05022 38 C 3 py Ryd( 3p) 0.00254 0.81727 39 C 3 pz Val( 2p) 0.45235 -0.09949 40 C 3 pz Ryd( 3p) 0.00022 0.61749 41 C 3 dxy Ryd( 3d) 0.00047 2.56454 42 C 3 dxz Ryd( 3d) 0.00021 1.89854 43 C 3 dyz Ryd( 3d) 0.00035 1.94163 44 C 3 dx2y2 Ryd( 3d) 0.00028 2.45691 45 C 3 dz2 Ryd( 3d) 0.00019 2.34122 46 C 4 S Cor( 1S) 0.99955 -10.03116 47 C 4 S Val( 2S) 0.54594 -0.24256 48 C 4 S Ryd( 3S) 0.00052 1.13092 49 C 4 S Ryd( 4S) 0.00001 4.30529 50 C 4 px Val( 2p) 0.65415 -0.08167 51 C 4 px Ryd( 3p) 0.00256 1.12333 52 C 4 py Val( 2p) 0.57563 -0.05256 53 C 4 py Ryd( 3p) 0.00154 0.79411 54 C 4 pz Val( 2p) 0.59155 -0.12649 55 C 4 pz Ryd( 3p) 0.00034 0.63526 56 C 4 dxy Ryd( 3d) 0.00023 2.46879 57 C 4 dxz Ryd( 3d) 0.00006 1.88104 58 C 4 dyz Ryd( 3d) 0.00020 1.93476 59 C 4 dx2y2 Ryd( 3d) 0.00035 2.51261 60 C 4 dz2 Ryd( 3d) 0.00011 2.28292 61 C 5 S Cor( 1S) 0.99955 -10.03116 62 C 5 S Val( 2S) 0.54594 -0.24256 63 C 5 S Ryd( 3S) 0.00052 1.13092 64 C 5 S Ryd( 4S) 0.00001 4.30528 65 C 5 px Val( 2p) 0.65415 -0.08166 66 C 5 px Ryd( 3p) 0.00256 1.12332 67 C 5 py Val( 2p) 0.57563 -0.05256 68 C 5 py Ryd( 3p) 0.00154 0.79411 69 C 5 pz Val( 2p) 0.59153 -0.12649 70 C 5 pz Ryd( 3p) 0.00034 0.63526 71 C 5 dxy Ryd( 3d) 0.00023 2.46879 72 C 5 dxz Ryd( 3d) 0.00006 1.88104 73 C 5 dyz Ryd( 3d) 0.00020 1.93476 74 C 5 dx2y2 Ryd( 3d) 0.00035 2.51261 75 C 5 dz2 Ryd( 3d) 0.00011 2.28292 76 H 6 S Val( 1S) 0.38275 0.09024 77 H 6 S Ryd( 2S) 0.00060 0.57318 78 H 6 px Ryd( 2p) 0.00016 2.86253 79 H 6 py Ryd( 2p) 0.00008 2.68127 80 H 6 pz Ryd( 2p) 0.00005 2.22708 81 H 7 S Val( 1S) 0.37633 0.08012 82 H 7 S Ryd( 2S) 0.00043 0.56377 83 H 7 px Ryd( 2p) 0.00003 2.51782 84 H 7 py Ryd( 2p) 0.00020 3.00572 85 H 7 pz Ryd( 2p) 0.00009 2.21471 86 H 8 S Val( 1S) 0.38274 0.09024 87 H 8 S Ryd( 2S) 0.00060 0.57317 88 H 8 px Ryd( 2p) 0.00016 2.86255 89 H 8 py Ryd( 2p) 0.00008 2.68125 90 H 8 pz Ryd( 2p) 0.00005 2.22708 91 H 9 S Val( 1S) 0.37884 0.10014 92 H 9 S Ryd( 2S) 0.00042 0.60139 93 H 9 px Ryd( 2p) 0.00018 2.91999 94 H 9 py Ryd( 2p) 0.00009 2.57138 95 H 9 pz Ryd( 2p) 0.00007 2.23278 96 H 10 S Val( 1S) 0.52688 0.02692 97 H 10 S Ryd( 2S) 0.00014 0.73801 98 H 10 px Ryd( 2p) 0.00000 2.41360 99 H 10 py Ryd( 2p) 0.00020 2.94895 100 H 10 pz Ryd( 2p) 0.00001 2.23794 101 H 11 S Val( 1S) 0.37884 0.10014 102 H 11 S Ryd( 2S) 0.00042 0.60139 103 H 11 px Ryd( 2p) 0.00018 2.92000 104 H 11 py Ryd( 2p) 0.00009 2.57138 105 H 11 pz Ryd( 2p) 0.00007 2.23278 106 B 12 S Cor( 1S) 0.99963 -6.62885 107 B 12 S Val( 2S) 0.37769 0.01489 108 B 12 S Ryd( 3S) 0.00021 0.58260 109 B 12 S Ryd( 4S) 0.00006 3.34165 110 B 12 px Val( 2p) 0.32701 0.15217 111 B 12 px Ryd( 3p) 0.00155 0.45867 112 B 12 py Val( 2p) 0.41975 0.18203 113 B 12 py Ryd( 3p) 0.00195 0.62330 114 B 12 pz Val( 2p) 0.26486 -0.00986 115 B 12 pz Ryd( 3p) 0.00071 0.46584 116 B 12 dxy Ryd( 3d) 0.00049 1.95862 117 B 12 dxz Ryd( 3d) 0.00021 1.49230 118 B 12 dyz Ryd( 3d) 0.00024 1.46462 119 B 12 dx2y2 Ryd( 3d) 0.00041 2.07146 120 B 12 dz2 Ryd( 3d) 0.00011 1.82066 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.07392 0.99957 2.06688 0.00747 3.07392 C 2 -0.28108 0.99957 2.27496 0.00655 3.28108 C 3 -0.07391 0.99957 2.06688 0.00747 3.07391 C 4 -0.37273 0.99955 2.36727 0.00591 3.37273 C 5 -0.37271 0.99955 2.36725 0.00591 3.37271 H 6 0.11636 0.00000 0.38275 0.00089 0.38364 H 7 0.12292 0.00000 0.37633 0.00075 0.37708 H 8 0.11636 0.00000 0.38274 0.00089 0.38364 H 9 0.12041 0.00000 0.37884 0.00075 0.37959 H 10 -0.02724 0.00000 0.52688 0.00036 0.52724 H 11 0.12041 0.00000 0.37884 0.00075 0.37959 B 12 0.10514 0.99963 1.38930 0.00592 2.39486 ======================================================================= * Total * -0.50000 5.99744 14.95892 0.04364 21.00000 Natural Population -------------------------------------------------------- Core 5.99744 ( 99.9574% of 6) Valence 14.95892 ( 99.7262% of 15) Natural Minimal Basis 20.95636 ( 99.7922% of 21) Natural Rydberg Basis 0.04364 ( 0.2078% of 21) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.48)2p( 1.58)3p( 0.01) C 2 [core]2S( 0.50)2p( 1.77) C 3 [core]2S( 0.48)2p( 1.58)3p( 0.01) C 4 [core]2S( 0.55)2p( 1.82) C 5 [core]2S( 0.55)2p( 1.82) H 6 1S( 0.38) H 7 1S( 0.38) H 8 1S( 0.38) H 9 1S( 0.38) H 10 1S( 0.53) H 11 1S( 0.38) B 12 [core]2S( 0.38)2p( 1.01) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 19.72498 1.27502 6 12 0 3 3 3 0.03 2(2) 0.90 19.72498 1.27502 6 12 0 3 3 3 0.03 3(1) 0.80 20.25084 0.74916 6 14 0 1 1 3 0.03 4(2) 0.80 20.25088 0.74912 6 14 0 1 1 3 0.03 5(1) 0.70 18.98981 2.01019 6 15 0 0 2 6 0.30 6(2) 0.70 19.40863 1.59137 6 14 0 1 2 4 0.30 7(3) 0.70 20.41879 0.58121 6 15 0 0 0 2 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.99745 ( 99.957% of 6) Valence Lewis 14.42135 ( 96.142% of 15) ================== ============================ Total Lewis 20.41879 ( 97.232% of 21) ----------------------------------------------------- Valence non-Lewis 0.55307 ( 2.634% of 21) Rydberg non-Lewis 0.02814 ( 0.134% of 21) ================== ============================ Total non-Lewis 0.58121 ( 2.768% of 21) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99200) BD ( 1) C 1 - C 2 ( 49.33%) 0.7024* C 1 s( 33.41%)p 1.99( 66.54%)d 0.00( 0.04%) -0.0001 0.5780 -0.0083 -0.0002 0.7124 0.0014 0.3959 0.0338 0.0000 0.0000 0.0143 0.0000 0.0000 0.0105 -0.0112 ( 50.67%) 0.7118* C 2 s( 35.58%)p 1.81( 64.39%)d 0.00( 0.03%) -0.0001 0.5964 -0.0046 0.0016 -0.7064 -0.0270 -0.3791 0.0185 0.0000 0.0000 0.0148 0.0000 0.0000 0.0090 -0.0068 2. (0.99324) BD ( 1) C 1 - C 5 ( 50.47%) 0.7104* C 1 s( 37.02%)p 1.70( 62.94%)d 0.00( 0.04%) -0.0001 0.6083 -0.0120 0.0003 -0.0534 -0.0338 -0.7907 -0.0176 0.0000 0.0000 0.0006 0.0000 0.0000 -0.0159 -0.0103 ( 49.53%) 0.7038* C 5 s( 34.00%)p 1.94( 65.96%)d 0.00( 0.04%) 0.0000 0.5827 -0.0201 0.0011 0.0169 -0.0277 0.8108 0.0335 0.0000 0.0000 0.0011 0.0000 0.0000 -0.0178 -0.0099 3. (0.88743) BD ( 2) C 1 - C 5 ( 40.47%) 0.6362* C 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0112 0.0000 0.0070 -0.0231 0.0000 0.0000 ( 59.53%) 0.7716* 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 -0.0070 0.0000 0.0066 0.0172 0.0000 0.0000 4. (0.99200) BD ( 1) C 1 - H 6 ( 61.93%) 0.7870* C 1 s( 29.55%)p 2.38( 70.41%)d 0.00( 0.04%) 0.0003 -0.5434 -0.0148 0.0006 0.6983 -0.0108 -0.4649 0.0135 0.0000 0.0000 0.0164 0.0000 0.0000 -0.0051 0.0114 ( 38.07%) 0.6170* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0023 -0.0195 0.0122 0.0000 5. (0.99200) BD ( 1) C 2 - C 3 ( 50.67%) 0.7118* C 2 s( 35.58%)p 1.81( 64.39%)d 0.00( 0.03%) -0.0001 0.5965 -0.0046 0.0016 0.7064 0.0270 -0.3792 0.0185 0.0000 0.0000 -0.0148 0.0000 0.0000 0.0090 -0.0068 ( 49.33%) 0.7024* C 3 s( 33.41%)p 1.99( 66.54%)d 0.00( 0.04%) -0.0001 0.5780 -0.0083 -0.0002 -0.7124 -0.0014 0.3959 0.0338 0.0000 0.0000 -0.0144 0.0000 0.0000 0.0105 -0.0112 6. (0.87261) BD ( 2) C 2 - C 3 ( 64.60%) 0.8038* C 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0190 0.0000 0.0069 -0.0112 0.0000 0.0000 ( 35.40%) 0.5950* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0045 0.0000 -0.0253 0.0065 0.0000 0.0000 7. (0.99254) BD ( 1) C 2 - H 7 ( 62.37%) 0.7897* C 2 s( 28.83%)p 2.47( 71.13%)d 0.00( 0.04%) -0.0003 0.5368 0.0136 -0.0017 0.0000 0.0000 0.8433 -0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0183 -0.0079 ( 37.63%) 0.6134* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0037 0.0000 -0.0226 0.0000 8. (0.99324) BD ( 1) C 3 - C 4 ( 50.47%) 0.7104* C 3 s( 37.02%)p 1.70( 62.94%)d 0.00( 0.04%) -0.0001 0.6083 -0.0120 0.0003 0.0534 0.0338 -0.7907 -0.0176 0.0000 0.0000 -0.0006 0.0000 0.0000 -0.0159 -0.0103 ( 49.53%) 0.7038* C 4 s( 34.00%)p 1.94( 65.96%)d 0.00( 0.04%) 0.0000 0.5827 -0.0201 0.0011 -0.0169 0.0277 0.8108 0.0335 0.0000 0.0000 -0.0011 0.0000 0.0000 -0.0178 -0.0099 9. (0.99200) BD ( 1) C 3 - H 8 ( 61.93%) 0.7870* C 3 s( 29.55%)p 2.38( 70.41%)d 0.00( 0.04%) -0.0003 0.5434 0.0148 -0.0006 0.6983 -0.0108 0.4649 -0.0135 0.0000 0.0000 0.0164 0.0000 0.0000 0.0051 -0.0114 ( 38.07%) 0.6170* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0023 -0.0195 -0.0122 0.0000 10. (0.99196) BD ( 1) C 4 - H 9 ( 62.18%) 0.7885* C 4 s( 28.09%)p 2.56( 71.87%)d 0.00( 0.04%) -0.0003 0.5300 -0.0014 -0.0020 0.7654 -0.0030 -0.3646 -0.0049 0.0000 0.0000 -0.0115 0.0000 0.0000 0.0134 -0.0096 ( 37.82%) 0.6150* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0030 -0.0200 0.0101 0.0000 11. (0.98847) BD ( 1) C 4 - B 12 ( 66.97%) 0.8184* C 4 s( 37.84%)p 1.64( 62.15%)d 0.00( 0.01%) 0.0001 -0.6149 -0.0181 -0.0014 0.6426 -0.0330 0.4554 0.0104 0.0000 0.0000 -0.0072 0.0000 0.0000 -0.0055 0.0029 ( 33.03%) 0.5747* B 12 s( 32.43%)p 2.08( 67.48%)d 0.00( 0.09%) 0.0000 -0.5695 0.0003 -0.0040 -0.7058 -0.0338 -0.4184 0.0204 0.0000 0.0000 -0.0260 0.0000 0.0000 -0.0096 0.0097 12. (0.75970) BD ( 2) C 4 - B 12 ( 74.63%) 0.8639* C 4 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0160 0.0000 -0.0086 0.0103 0.0000 0.0000 ( 25.37%) 0.5037* B 12 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.9984 -0.0461 0.0000 0.0166 0.0299 0.0000 0.0000 13. (0.99196) BD ( 1) C 5 - H 11 ( 62.18%) 0.7885* C 5 s( 28.09%)p 2.56( 71.87%)d 0.00( 0.04%) 0.0003 -0.5300 0.0014 0.0020 0.7654 -0.0030 0.3645 0.0049 0.0000 0.0000 -0.0115 0.0000 0.0000 -0.0134 0.0096 ( 37.82%) 0.6150* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0030 -0.0200 -0.0101 0.0000 14. (0.98846) BD ( 1) C 5 - B 12 ( 66.97%) 0.8184* C 5 s( 37.84%)p 1.64( 62.15%)d 0.00( 0.01%) -0.0001 0.6148 0.0181 0.0014 0.6426 -0.0330 -0.4554 -0.0104 0.0000 0.0000 -0.0072 0.0000 0.0000 0.0055 -0.0029 ( 33.03%) 0.5747* B 12 s( 32.43%)p 2.08( 67.48%)d 0.00( 0.09%) 0.0000 0.5695 -0.0003 0.0040 -0.7058 -0.0338 0.4185 -0.0204 0.0000 0.0000 -0.0260 0.0000 0.0000 0.0096 -0.0097 15. (0.99373) BD ( 1) H 10 - B 12 ( 52.98%) 0.7279* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0011 0.0000 0.0193 0.0000 ( 47.02%) 0.6857* B 12 s( 35.10%)p 1.85( 64.85%)d 0.00( 0.06%) -0.0004 0.5924 0.0062 -0.0046 0.0000 0.0000 -0.8052 0.0112 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0226 -0.0084 16. (0.99957) 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 17. (0.99958) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 18. (0.99957) 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 19. (0.99955) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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. (0.99955) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 21. (0.99963) CR ( 1) B 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00270) RY*( 1) C 1 s( 0.04%)p99.99( 91.90%)d99.99( 8.06%) 0.0000 0.0123 0.0142 -0.0061 0.0233 0.8764 -0.0225 -0.3872 0.0000 0.0000 -0.2727 0.0000 0.0000 0.0746 -0.0253 23. (0.00168) RY*( 2) C 1 s( 0.19%)p99.99( 98.25%)d 8.19( 1.56%) 0.0000 0.0041 0.0395 -0.0180 -0.0272 0.3929 -0.0304 0.9091 0.0000 0.0001 -0.0560 0.0000 0.0000 -0.1115 -0.0013 24. (0.00052) RY*( 3) C 1 s( 0.00%)p 1.00( 2.56%)d38.06( 97.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0178 0.1590 0.0000 0.5105 0.8449 0.0000 0.0000 25. (0.00017) RY*( 4) C 1 s( 0.00%)p 1.00( 88.49%)d 0.13( 11.51%) 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0027 0.9407 -0.0001 0.1814 -0.2867 -0.0001 0.0000 26. (0.00012) RY*( 5) C 1 s( 94.53%)p 0.01( 0.77%)d 0.05( 4.70%) 0.0000 0.0041 0.9689 0.0804 0.0200 -0.0822 -0.0092 -0.0221 0.0000 -0.0002 -0.1998 -0.0001 0.0000 -0.0421 0.0730 27. (0.00007) RY*( 6) C 1 s( 2.69%)p 0.85( 2.29%)d35.27( 95.02%) 28. (0.00002) RY*( 7) C 1 s( 78.39%)p 0.00( 0.08%)d 0.27( 21.53%) 29. (0.00001) RY*( 8) C 1 s( 3.12%)p 2.17( 6.77%)d28.84( 90.11%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 9.01%)d10.10( 90.99%) 31. (0.00000) RY*(10) C 1 s( 21.05%)p 0.00( 0.04%)d 3.75( 78.91%) 32. (0.00232) RY*( 1) C 2 s( 0.09%)p99.99( 92.63%)d81.45( 7.28%) 0.0000 -0.0143 0.0262 0.0004 0.0000 0.0000 0.0297 0.9620 0.0000 0.0000 0.0000 0.0000 0.0000 0.2675 0.0355 33. (0.00112) RY*( 2) C 2 s( 0.00%)p 1.00( 97.27%)d 0.03( 2.73%) 0.0000 0.0000 0.0000 0.0000 -0.0342 0.9857 0.0000 0.0000 0.0000 0.0000 0.1652 0.0000 0.0000 0.0000 0.0000 34. (0.00047) RY*( 3) C 2 s( 0.00%)p 1.00( 87.85%)d 0.14( 12.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9372 0.0000 0.1264 -0.3248 0.0000 0.0000 35. (0.00030) RY*( 4) C 2 s( 0.00%)p 1.00( 1.43%)d68.85( 98.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 -0.1193 0.0000 0.9919 0.0415 0.0000 0.0000 36. (0.00016) RY*( 5) C 2 s( 98.44%)p 0.00( 0.03%)d 0.02( 1.53%) 0.0000 -0.0008 0.9787 0.1631 0.0000 0.0000 -0.0162 -0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0929 0.0818 37. (0.00006) RY*( 6) C 2 s( 0.00%)p 1.00( 2.77%)d35.05( 97.23%) 38. (0.00003) RY*( 7) C 2 s( 40.60%)p 0.01( 0.38%)d 1.45( 59.01%) 39. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 10.73%)d 8.32( 89.27%) 40. (0.00001) RY*( 9) C 2 s( 4.97%)p 1.39( 6.93%)d17.72( 88.09%) 41. (0.00000) RY*(10) C 2 s( 55.91%)p 0.00( 0.08%)d 0.79( 44.01%) 42. (0.00270) RY*( 1) C 3 s( 0.04%)p99.99( 91.90%)d99.99( 8.06%) 0.0000 0.0123 0.0142 -0.0061 -0.0233 -0.8764 -0.0225 -0.3872 0.0000 0.0000 0.2727 0.0000 0.0000 0.0746 -0.0253 43. (0.00168) RY*( 2) C 3 s( 0.19%)p99.99( 98.25%)d 8.20( 1.56%) 0.0000 0.0041 0.0395 -0.0180 0.0272 -0.3928 -0.0304 0.9092 0.0000 0.0000 0.0560 0.0000 0.0000 -0.1115 -0.0013 44. (0.00062) RY*( 3) C 3 s( 0.00%)p 1.00( 6.74%)d13.83( 93.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0174 0.2591 0.0000 -0.5264 0.8096 0.0000 0.0000 45. (0.00017) RY*( 4) C 3 s( 0.00%)p 1.00( 84.31%)d 0.19( 15.69%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0034 0.9182 0.0001 -0.1258 -0.3756 -0.0001 0.0000 46. (0.00012) RY*( 5) C 3 s( 94.53%)p 0.01( 0.77%)d 0.05( 4.70%) 0.0000 0.0041 0.9689 0.0804 -0.0200 0.0822 -0.0092 -0.0221 0.0000 -0.0002 0.1998 0.0001 0.0000 -0.0422 0.0730 47. (0.00007) RY*( 6) C 3 s( 2.70%)p 0.85( 2.29%)d35.23( 95.01%) 48. (0.00002) RY*( 7) C 3 s( 78.39%)p 0.00( 0.08%)d 0.27( 21.53%) 49. (0.00001) RY*( 8) C 3 s( 3.12%)p 2.17( 6.77%)d28.84( 90.11%) 50. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 9.01%)d10.10( 90.99%) 51. (0.00000) RY*(10) C 3 s( 21.05%)p 0.00( 0.04%)d 3.75( 78.91%) 52. (0.00174) RY*( 1) C 4 s( 0.74%)p99.99( 92.13%)d 9.61( 7.13%) 0.0000 -0.0315 0.0801 0.0044 0.0282 0.9546 -0.0053 -0.0962 0.0000 0.0000 0.2443 0.0000 0.0000 -0.1064 0.0159 53. (0.00095) RY*( 2) C 4 s( 2.40%)p39.88( 95.80%)d 0.75( 1.80%) 0.0000 0.0149 0.1518 -0.0276 0.0021 -0.1285 0.0346 -0.9697 0.0000 0.0001 0.0164 0.0000 0.0000 -0.1327 -0.0115 54. (0.00033) RY*( 3) C 4 s( 0.00%)p 1.00( 68.21%)d 0.47( 31.79%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0084 0.8258 0.0000 0.0979 0.5553 0.0000 0.0000 55. (0.00007) RY*( 4) C 4 s( 86.19%)p 0.01( 1.11%)d 0.15( 12.70%) 56. (0.00003) RY*( 5) C 4 s( 0.00%)p 1.00( 15.39%)d 5.50( 84.61%) 57. (0.00003) RY*( 6) C 4 s( 4.22%)p 0.42( 1.77%)d22.28( 94.01%) 58. (0.00000) RY*( 7) C 4 s( 99.06%)p 0.00( 0.08%)d 0.01( 0.87%) 59. (0.00000) RY*( 8) C 4 s( 0.00%)p 1.00( 16.42%)d 5.09( 83.58%) 60. (0.00000) RY*( 9) C 4 s( 6.60%)p 1.38( 9.10%)d12.76( 84.30%) 61. (0.00001) RY*(10) C 4 s( 0.86%)p 0.04( 0.03%)d99.99( 99.10%) 62. (0.00174) RY*( 1) C 5 s( 0.74%)p99.99( 92.13%)d 9.61( 7.13%) 0.0000 -0.0315 0.0800 0.0044 -0.0282 -0.9546 -0.0053 -0.0962 0.0000 0.0001 -0.2443 0.0000 0.0000 -0.1064 0.0159 63. (0.00095) RY*( 2) C 5 s( 2.40%)p39.87( 95.80%)d 0.75( 1.80%) 0.0000 0.0149 0.1518 -0.0276 -0.0021 0.1285 0.0346 -0.9697 0.0000 0.0001 -0.0163 0.0000 0.0000 -0.1327 -0.0115 64. (0.00036) RY*( 3) C 5 s( 0.00%)p 1.00( 68.52%)d 0.46( 31.48%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0031 0.8278 0.0000 -0.0942 0.5531 0.0000 0.0000 65. (0.00007) RY*( 4) C 5 s( 86.18%)p 0.01( 1.11%)d 0.15( 12.70%) 66. (0.00003) RY*( 5) C 5 s( 0.00%)p 1.00( 15.09%)d 5.63( 84.91%) 67. (0.00003) RY*( 6) C 5 s( 4.22%)p 0.42( 1.77%)d22.27( 94.01%) 68. (0.00000) RY*( 7) C 5 s( 99.06%)p 0.00( 0.08%)d 0.01( 0.87%) 69. (0.00000) RY*( 8) C 5 s( 0.00%)p 1.00( 16.42%)d 5.09( 83.58%) 70. (0.00000) RY*( 9) C 5 s( 6.60%)p 1.38( 9.10%)d12.76( 84.30%) 71. (0.00001) RY*(10) C 5 s( 0.86%)p 0.04( 0.03%)d99.99( 99.10%) 72. (0.00060) RY*( 1) H 6 s( 99.98%)p 0.00( 0.02%) -0.0023 0.9999 -0.0056 -0.0140 0.0000 73. (0.00005) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 74. (0.00002) RY*( 3) H 6 s( 0.03%)p99.99( 99.97%) 75. (0.00001) RY*( 4) H 6 s( 0.04%)p99.99( 99.96%) 76. (0.00043) RY*( 1) H 7 s( 99.98%)p 0.00( 0.02%) -0.0034 0.9999 0.0000 0.0135 0.0000 77. (0.00009) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 78. (0.00003) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 79. (0.00001) RY*( 4) H 7 s( 0.07%)p99.99( 99.93%) 80. (0.00060) RY*( 1) H 8 s( 99.98%)p 0.00( 0.02%) -0.0023 0.9999 0.0056 -0.0140 0.0000 81. (0.00005) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 82. (0.00002) RY*( 3) H 8 s( 0.03%)p99.99( 99.97%) 83. (0.00001) RY*( 4) H 8 s( 0.04%)p99.99( 99.96%) 84. (0.00042) RY*( 1) H 9 s( 99.81%)p 0.00( 0.19%) -0.0038 0.9991 -0.0431 0.0000 0.0000 85. (0.00006) RY*( 2) H 9 s( 0.05%)p99.99( 99.95%) 86. (0.00007) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 87. (0.00001) RY*( 4) H 9 s( 0.19%)p99.99( 99.81%) 88. (0.00014) RY*( 1) H 10 s( 99.82%)p 0.00( 0.18%) -0.0019 0.9991 0.0000 0.0426 0.0000 89. (0.00000) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 90. (0.00000) RY*( 3) H 10 s( 0.22%)p99.99( 99.78%) 91. (0.00001) RY*( 4) H 10 s( 0.00%)p 1.00(100.00%) 92. (0.00042) RY*( 1) H 11 s( 99.81%)p 0.00( 0.19%) -0.0038 0.9991 0.0431 0.0000 0.0000 93. (0.00006) RY*( 2) H 11 s( 0.05%)p99.99( 99.95%) 94. (0.00007) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 95. (0.00001) RY*( 4) H 11 s( 0.19%)p99.99( 99.81%) 96. (0.00183) RY*( 1) B 12 s( 2.43%)p37.55( 91.24%)d 2.60( 6.33%) 0.0000 -0.0152 0.1549 0.0089 0.0000 0.0000 -0.0307 -0.9547 0.0000 0.0000 0.0000 0.0000 0.0000 0.2494 0.0329 97. (0.00093) RY*( 2) B 12 s( 0.00%)p 1.00( 99.05%)d 0.01( 0.95%) 0.0000 0.0000 0.0000 0.0000 -0.0441 0.9943 0.0000 0.0000 0.0000 0.0000 -0.0973 0.0000 0.0000 0.0000 0.0000 98. (0.00028) RY*( 3) B 12 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0144 0.0672 0.0000 0.9971 0.0311 0.0000 0.0000 99. (0.00016) RY*( 4) B 12 s( 95.14%)p 0.01( 1.29%)d 0.04( 3.57%) 0.0000 -0.0010 0.9610 0.1668 0.0000 0.0000 0.0116 0.1129 0.0000 0.0003 0.0000 -0.0001 0.0001 -0.1777 0.0644 100. (0.00010) RY*( 5) B 12 s( 0.00%)p 1.00( 81.12%)d 0.23( 18.88%) 0.0000 0.0000 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0300 -0.9002 0.0000 0.0736 -0.4282 0.0000 0.0001 101. (0.00004) RY*( 6) B 12 s( 0.00%)p 1.00( 1.08%)d91.46( 98.92%) 102. (0.00005) RY*( 7) B 12 s( 88.41%)p 0.00( 0.08%)d 0.13( 11.51%) 103. (0.00000) RY*( 8) B 12 s( 0.00%)p 1.00( 18.52%)d 4.40( 81.48%) 104. (0.00001) RY*( 9) B 12 s( 2.35%)p 3.15( 7.38%)d38.50( 90.28%) 105. (0.00000) RY*(10) B 12 s( 11.72%)p 0.01( 0.07%)d 7.53( 88.21%) 106. (0.00875) BD*( 1) C 1 - C 2 ( 50.67%) 0.7118* C 1 s( 33.41%)p 1.99( 66.54%)d 0.00( 0.04%) -0.0001 0.5780 -0.0083 -0.0002 0.7124 0.0014 0.3959 0.0338 0.0000 0.0000 0.0143 0.0000 0.0000 0.0105 -0.0112 ( 49.33%) -0.7024* C 2 s( 35.58%)p 1.81( 64.39%)d 0.00( 0.03%) -0.0001 0.5964 -0.0046 0.0016 -0.7064 -0.0270 -0.3791 0.0185 0.0000 0.0000 0.0148 0.0000 0.0000 0.0090 -0.0068 107. (0.00768) BD*( 1) C 1 - C 5 ( 49.53%) 0.7038* C 1 s( 37.02%)p 1.70( 62.94%)d 0.00( 0.04%) 0.0001 -0.6083 0.0120 -0.0003 0.0534 0.0338 0.7907 0.0176 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0159 0.0103 ( 50.47%) -0.7104* C 5 s( 34.00%)p 1.94( 65.96%)d 0.00( 0.04%) 0.0000 -0.5827 0.0201 -0.0011 -0.0169 0.0277 -0.8108 -0.0335 0.0000 0.0000 -0.0011 0.0000 0.0000 0.0178 0.0099 108. (0.15674) BD*( 2) C 1 - C 5 ( 59.53%) 0.7716* C 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0112 0.0000 0.0070 -0.0231 0.0000 0.0000 ( 40.47%) -0.6362* 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 -0.0070 0.0000 0.0066 0.0172 0.0000 0.0000 109. (0.00863) BD*( 1) C 1 - H 6 ( 38.07%) 0.6170* C 1 s( 29.55%)p 2.38( 70.41%)d 0.00( 0.04%) -0.0003 0.5434 0.0148 -0.0006 -0.6983 0.0108 0.4649 -0.0135 0.0000 0.0000 -0.0164 0.0000 0.0000 0.0051 -0.0114 ( 61.93%) -0.7870* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0023 0.0195 -0.0122 0.0000 110. (0.00875) BD*( 1) C 2 - C 3 ( 49.33%) 0.7024* C 2 s( 35.58%)p 1.81( 64.39%)d 0.00( 0.03%) 0.0001 -0.5965 0.0046 -0.0016 -0.7064 -0.0270 0.3792 -0.0185 0.0000 0.0000 0.0148 0.0000 0.0000 -0.0090 0.0068 ( 50.67%) -0.7118* C 3 s( 33.41%)p 1.99( 66.54%)d 0.00( 0.04%) 0.0001 -0.5780 0.0083 0.0002 0.7124 0.0014 -0.3959 -0.0338 0.0000 0.0000 0.0144 0.0000 0.0000 -0.0105 0.0112 111. (0.22207) BD*( 2) C 2 - C 3 ( 35.40%) 0.5950* C 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0190 0.0000 -0.0069 0.0112 0.0000 0.0000 ( 64.60%) -0.8038* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9996 0.0045 0.0000 0.0253 -0.0065 0.0000 0.0000 112. (0.00484) BD*( 1) C 2 - H 7 ( 37.63%) 0.6134* C 2 s( 28.83%)p 2.47( 71.13%)d 0.00( 0.04%) 0.0003 -0.5368 -0.0136 0.0017 0.0000 0.0000 -0.8433 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0183 0.0079 ( 62.37%) -0.7897* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0037 0.0000 0.0226 0.0000 113. (0.00768) BD*( 1) C 3 - C 4 ( 49.53%) 0.7038* C 3 s( 37.02%)p 1.70( 62.94%)d 0.00( 0.04%) 0.0001 -0.6083 0.0120 -0.0003 -0.0534 -0.0338 0.7907 0.0176 0.0000 0.0000 0.0006 0.0000 0.0000 0.0159 0.0103 ( 50.47%) -0.7104* C 4 s( 34.00%)p 1.94( 65.96%)d 0.00( 0.04%) 0.0000 -0.5827 0.0201 -0.0011 0.0169 -0.0277 -0.8108 -0.0335 0.0000 0.0000 0.0011 0.0000 0.0000 0.0178 0.0099 114. (0.00863) BD*( 1) C 3 - H 8 ( 38.07%) 0.6170* C 3 s( 29.55%)p 2.38( 70.41%)d 0.00( 0.04%) 0.0003 -0.5434 -0.0148 0.0006 -0.6983 0.0108 -0.4649 0.0135 0.0000 0.0000 -0.0164 0.0000 0.0000 -0.0051 0.0114 ( 61.93%) -0.7870* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0023 0.0195 0.0122 0.0000 115. (0.00620) BD*( 1) C 4 - H 9 ( 37.82%) 0.6150* C 4 s( 28.09%)p 2.56( 71.87%)d 0.00( 0.04%) 0.0003 -0.5300 0.0014 0.0020 -0.7654 0.0030 0.3646 0.0049 0.0000 0.0000 0.0115 0.0000 0.0000 -0.0134 0.0096 ( 62.18%) -0.7885* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0030 0.0200 -0.0101 0.0000 116. (0.00395) BD*( 1) C 4 - B 12 ( 33.03%) 0.5747* C 4 s( 37.84%)p 1.64( 62.15%)d 0.00( 0.01%) -0.0001 0.6149 0.0181 0.0014 -0.6426 0.0330 -0.4554 -0.0104 0.0000 0.0000 0.0072 0.0000 0.0000 0.0055 -0.0029 ( 66.97%) -0.8184* B 12 s( 32.43%)p 2.08( 67.48%)d 0.00( 0.09%) 0.0000 0.5695 -0.0003 0.0040 0.7058 0.0338 0.4184 -0.0204 0.0000 0.0000 0.0260 0.0000 0.0000 0.0096 -0.0097 117. (0.09771) BD*( 2) C 4 - B 12 ( 25.37%) 0.5037* C 4 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9998 0.0160 0.0000 0.0086 -0.0103 0.0000 0.0000 ( 74.63%) -0.8639* B 12 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.9984 0.0461 0.0000 -0.0166 -0.0299 0.0000 0.0000 118. (0.00620) BD*( 1) C 5 - H 11 ( 37.82%) 0.6150* C 5 s( 28.09%)p 2.56( 71.87%)d 0.00( 0.04%) -0.0003 0.5300 -0.0014 -0.0020 -0.7654 0.0030 -0.3645 -0.0049 0.0000 0.0000 0.0115 0.0000 0.0000 0.0134 -0.0096 ( 62.18%) -0.7885* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0030 0.0200 0.0101 0.0000 119. (0.00395) BD*( 1) C 5 - B 12 ( 33.03%) 0.5747* C 5 s( 37.84%)p 1.64( 62.15%)d 0.00( 0.01%) 0.0001 -0.6148 -0.0181 -0.0014 -0.6426 0.0330 0.4554 0.0104 0.0000 0.0000 0.0072 0.0000 0.0000 -0.0055 0.0029 ( 66.97%) -0.8184* B 12 s( 32.43%)p 2.08( 67.48%)d 0.00( 0.09%) 0.0000 -0.5695 0.0003 -0.0040 0.7058 0.0338 -0.4185 0.0204 0.0000 0.0000 0.0260 0.0000 0.0000 -0.0096 0.0097 120. (0.00129) BD*( 1) H 10 - B 12 ( 47.02%) 0.6857* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0011 0.0000 -0.0193 0.0000 ( 52.98%) -0.7279* B 12 s( 35.10%)p 1.85( 64.85%)d 0.00( 0.06%) 0.0004 -0.5924 -0.0062 0.0046 0.0000 0.0000 0.8052 -0.0112 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0226 0.0084 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 28.5 90.0 31.0 2.6 90.0 206.2 2.3 2. BD ( 1) C 1 - C 5 90.0 267.3 90.0 263.8 3.5 90.0 90.7 3.4 3. BD ( 2) C 1 - C 5 90.0 267.3 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 331.5 90.0 333.8 2.3 90.0 149.0 2.6 6. BD ( 2) C 2 - C 3 90.0 331.5 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 272.7 90.0 276.2 3.5 90.0 89.3 3.4 11. BD ( 1) C 4 - B 12 90.0 212.1 90.0 217.4 5.2 90.0 28.3 3.8 12. BD ( 2) C 4 - B 12 90.0 212.1 0.0 0.0 90.0 0.0 0.0 90.0 14. BD ( 1) C 5 - B 12 90.0 327.9 90.0 322.6 5.2 90.0 151.7 3.8 108. BD*( 2) C 1 - C 5 90.0 267.3 0.0 0.0 90.0 0.0 0.0 90.0 111. BD*( 2) C 2 - C 3 90.0 331.5 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: 0.25 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 / 43. RY*( 2) C 3 0.90 1.41 0.045 1. BD ( 1) C 1 - C 2 / 62. RY*( 1) C 5 0.61 2.01 0.044 1. BD ( 1) C 1 - C 2 / 63. RY*( 2) C 5 0.32 1.50 0.028 1. BD ( 1) C 1 - C 2 /107. BD*( 1) C 1 - C 5 1.27 1.30 0.051 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 1 - H 6 0.36 1.17 0.026 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 2 - C 3 0.77 1.23 0.039 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - H 7 0.33 1.16 0.025 1. BD ( 1) C 1 - C 2 /114. BD*( 1) C 3 - H 8 0.90 1.17 0.041 1. BD ( 1) C 1 - C 2 /118. BD*( 1) C 5 - H 11 1.00 1.18 0.043 2. BD ( 1) C 1 - C 5 / 32. RY*( 1) C 2 0.40 1.95 0.035 2. BD ( 1) C 1 - C 5 / 33. RY*( 2) C 2 0.61 1.45 0.038 2. BD ( 1) C 1 - C 5 / 97. RY*( 2) B 12 0.41 1.15 0.027 2. BD ( 1) C 1 - C 5 /106. BD*( 1) C 1 - C 2 1.22 1.24 0.049 2. BD ( 1) C 1 - C 5 /109. BD*( 1) C 1 - H 6 0.75 1.18 0.038 2. BD ( 1) C 1 - C 5 /112. BD*( 1) C 2 - H 7 0.86 1.17 0.040 2. BD ( 1) C 1 - C 5 /118. BD*( 1) C 5 - H 11 0.43 1.19 0.029 2. BD ( 1) C 1 - C 5 /119. BD*( 1) C 5 - B 12 0.96 1.19 0.043 2. BD ( 1) C 1 - C 5 /120. BD*( 1) H 10 - B 12 0.27 1.22 0.023 3. BD ( 2) C 1 - C 5 / 34. RY*( 3) C 2 0.34 0.98 0.025 3. BD ( 2) C 1 - C 5 /100. RY*( 5) B 12 0.47 0.89 0.027 3. BD ( 2) C 1 - C 5 /108. BD*( 2) C 1 - C 5 0.43 0.29 0.014 3. BD ( 2) C 1 - C 5 /111. BD*( 2) C 2 - C 3 4.73 0.27 0.047 3. BD ( 2) C 1 - C 5 /117. BD*( 2) C 4 - B 12 9.41 0.31 0.069 4. BD ( 1) C 1 - H 6 / 32. RY*( 1) C 2 0.51 1.77 0.038 4. BD ( 1) C 1 - H 6 / 62. RY*( 1) C 5 0.53 1.83 0.039 4. BD ( 1) C 1 - H 6 /107. BD*( 1) C 1 - C 5 0.53 1.13 0.031 4. BD ( 1) C 1 - H 6 /110. BD*( 1) C 2 - C 3 1.82 1.05 0.055 4. BD ( 1) C 1 - H 6 /119. BD*( 1) C 5 - B 12 1.51 1.00 0.049 5. BD ( 1) C 2 - C 3 / 23. RY*( 2) C 1 0.90 1.41 0.045 5. BD ( 1) C 2 - C 3 / 52. RY*( 1) C 4 0.61 2.01 0.044 5. BD ( 1) C 2 - C 3 / 53. RY*( 2) C 4 0.32 1.50 0.028 5. BD ( 1) C 2 - C 3 /106. BD*( 1) C 1 - C 2 0.77 1.23 0.039 5. BD ( 1) C 2 - C 3 /109. BD*( 1) C 1 - H 6 0.90 1.17 0.041 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 2 - H 7 0.33 1.16 0.025 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - C 4 1.27 1.30 0.051 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - H 8 0.36 1.17 0.026 5. BD ( 1) C 2 - C 3 /115. BD*( 1) C 4 - H 9 1.00 1.18 0.043 6. BD ( 2) C 2 - C 3 / 24. RY*( 3) C 1 0.33 2.18 0.036 6. BD ( 2) C 2 - C 3 / 25. RY*( 4) C 1 0.56 1.01 0.032 6. BD ( 2) C 2 - C 3 / 54. RY*( 3) C 4 0.53 1.30 0.035 6. BD ( 2) C 2 - C 3 /108. BD*( 2) C 1 - C 5 14.09 0.30 0.083 6. BD ( 2) C 2 - C 3 /117. BD*( 2) C 4 - B 12 2.71 0.32 0.038 7. BD ( 1) C 2 - H 7 / 22. RY*( 1) C 1 0.54 1.75 0.039 7. BD ( 1) C 2 - H 7 / 42. RY*( 1) C 3 0.54 1.75 0.039 7. BD ( 1) C 2 - H 7 /107. BD*( 1) C 1 - C 5 1.77 1.15 0.057 7. BD ( 1) C 2 - H 7 /113. BD*( 1) C 3 - C 4 1.77 1.15 0.057 8. BD ( 1) C 3 - C 4 / 32. RY*( 1) C 2 0.40 1.95 0.035 8. BD ( 1) C 3 - C 4 / 33. RY*( 2) C 2 0.61 1.45 0.038 8. BD ( 1) C 3 - C 4 / 97. RY*( 2) B 12 0.41 1.15 0.027 8. BD ( 1) C 3 - C 4 /110. BD*( 1) C 2 - C 3 1.22 1.24 0.049 8. BD ( 1) C 3 - C 4 /112. BD*( 1) C 2 - H 7 0.86 1.17 0.040 8. BD ( 1) C 3 - C 4 /114. BD*( 1) C 3 - H 8 0.75 1.18 0.038 8. BD ( 1) C 3 - C 4 /115. BD*( 1) C 4 - H 9 0.43 1.19 0.029 8. BD ( 1) C 3 - C 4 /116. BD*( 1) C 4 - B 12 0.96 1.19 0.043 8. BD ( 1) C 3 - C 4 /120. BD*( 1) H 10 - B 12 0.27 1.22 0.023 9. BD ( 1) C 3 - H 8 / 32. RY*( 1) C 2 0.51 1.77 0.038 9. BD ( 1) C 3 - H 8 / 52. RY*( 1) C 4 0.53 1.83 0.039 9. BD ( 1) C 3 - H 8 /106. BD*( 1) C 1 - C 2 1.82 1.05 0.055 9. BD ( 1) C 3 - H 8 /113. BD*( 1) C 3 - C 4 0.53 1.13 0.031 9. BD ( 1) C 3 - H 8 /116. BD*( 1) C 4 - B 12 1.51 1.00 0.049 10. BD ( 1) C 4 - H 9 / 42. RY*( 1) C 3 0.60 1.72 0.041 10. BD ( 1) C 4 - H 9 / 96. RY*( 1) B 12 0.25 1.21 0.022 10. BD ( 1) C 4 - H 9 /110. BD*( 1) C 2 - C 3 2.51 1.04 0.065 10. BD ( 1) C 4 - H 9 /113. BD*( 1) C 3 - C 4 0.36 1.12 0.025 10. BD ( 1) C 4 - H 9 /116. BD*( 1) C 4 - B 12 0.29 0.99 0.021 10. BD ( 1) C 4 - H 9 /119. BD*( 1) C 5 - B 12 0.42 0.99 0.026 11. BD ( 1) C 4 - B 12 / 42. RY*( 1) C 3 0.60 1.75 0.041 11. BD ( 1) C 4 - B 12 / 43. RY*( 2) C 3 0.72 1.26 0.038 11. BD ( 1) C 4 - B 12 / 63. RY*( 2) C 5 0.42 1.35 0.030 11. BD ( 1) C 4 - B 12 /113. BD*( 1) C 3 - C 4 1.37 1.15 0.050 11. BD ( 1) C 4 - B 12 /114. BD*( 1) C 3 - H 8 2.30 1.02 0.061 11. BD ( 1) C 4 - B 12 /115. BD*( 1) C 4 - H 9 0.40 1.03 0.026 11. BD ( 1) C 4 - B 12 /118. BD*( 1) C 5 - H 11 1.13 1.03 0.043 12. BD ( 2) C 4 - B 12 / 45. RY*( 4) C 3 1.28 1.00 0.052 12. BD ( 2) C 4 - B 12 / 54. RY*( 3) C 4 0.53 1.23 0.037 12. BD ( 2) C 4 - B 12 /108. BD*( 2) C 1 - C 5 3.24 0.23 0.036 12. BD ( 2) C 4 - B 12 /111. BD*( 2) C 2 - C 3 30.76 0.20 0.101 13. BD ( 1) C 5 - H 11 / 22. RY*( 1) C 1 0.60 1.72 0.041 13. BD ( 1) C 5 - H 11 / 96. RY*( 1) B 12 0.25 1.21 0.022 13. BD ( 1) C 5 - H 11 /106. BD*( 1) C 1 - C 2 2.51 1.04 0.065 13. BD ( 1) C 5 - H 11 /107. BD*( 1) C 1 - C 5 0.36 1.12 0.025 13. BD ( 1) C 5 - H 11 /116. BD*( 1) C 4 - B 12 0.42 0.99 0.026 13. BD ( 1) C 5 - H 11 /119. BD*( 1) C 5 - B 12 0.29 0.99 0.021 14. BD ( 1) C 5 - B 12 / 22. RY*( 1) C 1 0.60 1.75 0.041 14. BD ( 1) C 5 - B 12 / 23. RY*( 2) C 1 0.72 1.26 0.038 14. BD ( 1) C 5 - B 12 / 53. RY*( 2) C 4 0.42 1.35 0.030 14. BD ( 1) C 5 - B 12 /107. BD*( 1) C 1 - C 5 1.37 1.15 0.050 14. BD ( 1) C 5 - B 12 /109. BD*( 1) C 1 - H 6 2.30 1.02 0.061 14. BD ( 1) C 5 - B 12 /115. BD*( 1) C 4 - H 9 1.13 1.03 0.043 14. BD ( 1) C 5 - B 12 /118. BD*( 1) C 5 - H 11 0.40 1.03 0.026 15. BD ( 1) H 10 - B 12 / 52. RY*( 1) C 4 0.38 1.71 0.032 15. BD ( 1) H 10 - B 12 / 62. RY*( 1) C 5 0.38 1.71 0.032 15. BD ( 1) H 10 - B 12 /107. BD*( 1) C 1 - C 5 1.36 1.00 0.047 15. BD ( 1) H 10 - B 12 /113. BD*( 1) C 3 - C 4 1.36 1.00 0.047 16. CR ( 1) C 1 / 33. RY*( 2) C 2 0.71 10.80 0.110 16. CR ( 1) C 1 / 63. RY*( 2) C 5 1.05 10.86 0.135 16. CR ( 1) C 1 /107. BD*( 1) C 1 - C 5 0.25 10.66 0.066 16. CR ( 1) C 1 /110. BD*( 1) C 2 - C 3 0.35 10.59 0.077 16. CR ( 1) C 1 /112. BD*( 1) C 2 - H 7 0.25 10.52 0.065 16. CR ( 1) C 1 /118. BD*( 1) C 5 - H 11 0.25 10.54 0.065 16. CR ( 1) C 1 /119. BD*( 1) C 5 - B 12 0.46 10.53 0.088 17. CR ( 1) C 2 / 23. RY*( 2) C 1 0.66 10.80 0.107 17. CR ( 1) C 2 / 26. RY*( 5) C 1 0.27 11.16 0.070 17. CR ( 1) C 2 / 43. RY*( 2) C 3 0.66 10.80 0.107 17. CR ( 1) C 2 / 46. RY*( 5) C 3 0.27 11.16 0.070 17. CR ( 1) C 2 /107. BD*( 1) C 1 - C 5 0.35 10.69 0.077 17. CR ( 1) C 2 /109. BD*( 1) C 1 - H 6 0.25 10.56 0.065 17. CR ( 1) C 2 /113. BD*( 1) C 3 - C 4 0.35 10.69 0.077 17. CR ( 1) C 2 /114. BD*( 1) C 3 - H 8 0.25 10.56 0.065 18. CR ( 1) C 3 / 33. RY*( 2) C 2 0.71 10.80 0.110 18. CR ( 1) C 3 / 53. RY*( 2) C 4 1.05 10.86 0.135 18. CR ( 1) C 3 /106. BD*( 1) C 1 - C 2 0.35 10.59 0.077 18. CR ( 1) C 3 /112. BD*( 1) C 2 - H 7 0.25 10.52 0.065 18. CR ( 1) C 3 /113. BD*( 1) C 3 - C 4 0.25 10.66 0.066 18. CR ( 1) C 3 /115. BD*( 1) C 4 - H 9 0.25 10.54 0.065 18. CR ( 1) C 3 /116. BD*( 1) C 4 - B 12 0.46 10.53 0.088 19. CR ( 1) C 4 / 43. RY*( 2) C 3 1.09 10.75 0.137 19. CR ( 1) C 4 / 97. RY*( 2) B 12 0.65 10.48 0.105 19. CR ( 1) C 4 /110. BD*( 1) C 2 - C 3 0.42 10.57 0.084 19. CR ( 1) C 4 /114. BD*( 1) C 3 - H 8 0.41 10.51 0.083 20. CR ( 1) C 5 / 23. RY*( 2) C 1 1.09 10.75 0.137 20. CR ( 1) C 5 / 97. RY*( 2) B 12 0.65 10.48 0.104 20. CR ( 1) C 5 /106. BD*( 1) C 1 - C 2 0.42 10.57 0.084 20. CR ( 1) C 5 /109. BD*( 1) C 1 - H 6 0.41 10.51 0.083 21. CR ( 1) B 12 / 88. RY*( 1) H 10 0.28 7.38 0.057 21. CR ( 1) B 12 /107. BD*( 1) C 1 - C 5 0.32 7.24 0.061 21. CR ( 1) B 12 /113. BD*( 1) C 3 - C 4 0.32 7.24 0.061 21. CR ( 1) B 12 /115. BD*( 1) C 4 - H 9 0.38 7.12 0.066 21. CR ( 1) B 12 /118. BD*( 1) C 5 - H 11 0.38 7.12 0.066 108. BD*( 2) C 1 - C 5 / 25. RY*( 4) C 1 1.32 0.71 0.098 108. BD*( 2) C 1 - C 5 / 64. RY*( 3) C 5 0.89 1.00 0.095 108. BD*( 2) C 1 - C 5 /117. BD*( 2) C 4 - B 12 33.17 0.02 0.068 111. BD*( 2) C 2 - C 3 / 34. RY*( 3) C 2 1.01 0.72 0.072 111. BD*( 2) C 2 - C 3 / 44. RY*( 3) C 3 0.41 1.84 0.073 111. BD*( 2) C 2 - C 3 / 45. RY*( 4) C 3 0.96 0.79 0.074 111. BD*( 2) C 2 - C 3 / 54. RY*( 3) C 4 0.46 1.02 0.058 111. BD*( 2) C 2 - C 3 /108. BD*( 2) C 1 - C 5 57.40 0.02 0.074 111. BD*( 2) C 2 - C 3 /117. BD*( 2) C 4 - B 12 21.84 0.04 0.070 117. BD*( 2) C 4 - B 12 /100. RY*( 5) B 12 0.64 0.58 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H6B) 1. BD ( 1) C 1 - C 2 0.99200 -0.69079 107(g),118(v),43(v),114(v) 110(g),62(v),109(g),112(g) 63(v) 2. BD ( 1) C 1 - C 5 0.99324 -0.70422 106(g),119(g),112(v),109(g) 33(v),118(g),97(v),32(v) 120(v) 3. BD ( 2) C 1 - C 5 0.88743 -0.25739 117(v),111(v),100(v),108(g) 34(v) 4. BD ( 1) C 1 - H 6 0.99200 -0.51867 110(v),119(v),107(g),62(v) 32(v) 5. BD ( 1) C 2 - C 3 0.99200 -0.69081 113(g),115(v),23(v),109(v) 106(g),52(v),114(g),112(g) 53(v) 6. BD ( 2) C 2 - C 3 0.87261 -0.26627 108(v),117(v),25(v),54(v) 24(v) 7. BD ( 1) C 2 - H 7 0.99254 -0.53427 113(v),107(v),22(v),42(v) 8. BD ( 1) C 3 - C 4 0.99324 -0.70421 110(g),116(g),112(v),114(g) 33(v),115(g),97(v),32(v) 120(v) 9. BD ( 1) C 3 - H 8 0.99200 -0.51867 106(v),116(v),113(g),52(v) 32(v) 10. BD ( 1) C 4 - H 9 0.99196 -0.50861 110(v),42(v),119(v),113(g) 116(g),96(v) 11. BD ( 1) C 4 - B 12 0.98847 -0.53837 114(v),113(g),118(v),43(v) 42(v),63(v),115(g) 12. BD ( 2) C 4 - B 12 0.75970 -0.19605 111(v),108(v),45(v),54(g) 13. BD ( 1) C 5 - H 11 0.99196 -0.50861 106(v),22(v),116(v),107(g) 119(g),96(v) 14. BD ( 1) C 5 - B 12 0.98846 -0.53836 109(v),107(g),115(v),23(v) 22(v),53(v),118(g) 15. BD ( 1) H 10 - B 12 0.99373 -0.39300 107(v),113(v),52(v),62(v) 16. CR ( 1) C 1 0.99957 -10.05188 63(v),33(v),119(v),110(v) 118(v),107(g),112(v) 17. CR ( 1) C 2 0.99958 -10.07776 23(v),43(v),107(v),113(v) 26(v),46(v),109(v),114(v) 18. CR ( 1) C 3 0.99957 -10.05188 53(v),33(v),116(v),106(v) 115(v),113(g),112(v) 19. CR ( 1) C 4 0.99955 -10.03146 43(v),97(v),110(v),114(v) 20. CR ( 1) C 5 0.99955 -10.03146 23(v),97(v),106(v),109(v) 21. CR ( 1) B 12 0.99963 -6.62902 115(v),118(v),107(v),113(v) 88(v) 22. RY*( 1) C 1 0.00270 1.21371 23. RY*( 2) C 1 0.00168 0.72008 24. RY*( 3) C 1 0.00052 1.91004 25. RY*( 4) C 1 0.00017 0.74355 26. RY*( 5) C 1 0.00012 1.08397 27. RY*( 6) C 1 0.00007 2.37349 28. RY*( 7) C 1 0.00002 3.89570 29. RY*( 8) C 1 0.00001 2.39733 30. RY*( 9) C 1 0.00000 1.80421 31. RY*( 10) C 1 0.00000 2.60053 32. RY*( 1) C 2 0.00232 1.24774 33. RY*( 2) C 2 0.00112 0.74497 34. RY*( 3) C 2 0.00047 0.72697 35. RY*( 4) C 2 0.00030 1.88192 36. RY*( 5) C 2 0.00016 0.96381 37. RY*( 6) C 2 0.00006 2.33781 38. RY*( 7) C 2 0.00003 3.18077 39. RY*( 8) C 2 0.00000 1.74238 40. RY*( 9) C 2 0.00001 2.47508 41. RY*( 10) C 2 0.00000 3.23594 42. RY*( 1) C 3 0.00270 1.21370 43. RY*( 2) C 3 0.00168 0.72007 44. RY*( 3) C 3 0.00062 1.85212 45. RY*( 4) C 3 0.00017 0.80070 46. RY*( 5) C 3 0.00012 1.08401 47. RY*( 6) C 3 0.00007 2.37345 48. RY*( 7) C 3 0.00002 3.89572 49. RY*( 8) C 3 0.00001 2.39735 50. RY*( 9) C 3 0.00000 1.80421 51. RY*( 10) C 3 0.00000 2.60050 52. RY*( 1) C 4 0.00174 1.31491 53. RY*( 2) C 4 0.00095 0.80866 54. RY*( 3) C 4 0.00033 1.03305 55. RY*( 4) C 4 0.00007 1.41834 56. RY*( 5) C 4 0.00003 1.68888 57. RY*( 6) C 4 0.00003 2.34852 58. RY*( 7) C 4 0.00000 4.22048 59. RY*( 8) C 4 0.00000 1.73027 60. RY*( 9) C 4 0.00000 2.26496 61. RY*( 10) C 4 0.00001 2.22958 62. RY*( 1) C 5 0.00174 1.31491 63. RY*( 2) C 5 0.00095 0.80864 64. RY*( 3) C 5 0.00036 1.02781 65. RY*( 4) C 5 0.00007 1.41840 66. RY*( 5) C 5 0.00003 1.69295 67. RY*( 6) C 5 0.00003 2.34848 68. RY*( 7) C 5 0.00000 4.22047 69. RY*( 8) C 5 0.00000 1.73028 70. RY*( 9) C 5 0.00000 2.26496 71. RY*( 10) C 5 0.00001 2.22958 72. RY*( 1) H 6 0.00060 0.57308 73. RY*( 2) H 6 0.00005 2.22708 74. RY*( 3) H 6 0.00002 2.67749 75. RY*( 4) H 6 0.00001 2.85994 76. RY*( 1) H 7 0.00043 0.55871 77. RY*( 2) H 7 0.00009 2.21471 78. RY*( 3) H 7 0.00003 2.51782 79. RY*( 4) H 7 0.00001 3.00369 80. RY*( 1) H 8 0.00060 0.57308 81. RY*( 2) H 8 0.00005 2.22708 82. RY*( 3) H 8 0.00002 2.67747 83. RY*( 4) H 8 0.00001 2.85996 84. RY*( 1) H 9 0.00042 0.61426 85. RY*( 2) H 9 0.00006 2.46477 86. RY*( 3) H 9 0.00007 2.23278 87. RY*( 4) H 9 0.00001 3.00706 88. RY*( 1) H 10 0.00014 0.74760 89. RY*( 2) H 10 0.00000 2.41360 90. RY*( 3) H 10 0.00000 2.93633 91. RY*( 4) H 10 0.00001 2.23794 92. RY*( 1) H 11 0.00042 0.61427 93. RY*( 2) H 11 0.00006 2.46477 94. RY*( 3) H 11 0.00007 2.23278 95. RY*( 4) H 11 0.00001 3.00706 96. RY*( 1) B 12 0.00183 0.70231 97. RY*( 2) B 12 0.00093 0.44905 98. RY*( 3) B 12 0.00028 1.48702 99. RY*( 4) B 12 0.00016 0.64409 100. RY*( 5) B 12 0.00010 0.63330 101. RY*( 6) B 12 0.00004 1.94739 102. RY*( 7) B 12 0.00005 3.28850 103. RY*( 8) B 12 0.00000 1.30757 104. RY*( 9) B 12 0.00001 1.96831 105. RY*( 10) B 12 0.00000 1.83213 106. BD*( 1) C 1 - C 2 0.00875 0.53441 107. BD*( 1) C 1 - C 5 0.00768 0.61169 108. BD*( 2) C 1 - C 5 0.15674 0.03131 111(v),117(v),25(g),64(g) 109. BD*( 1) C 1 - H 6 0.00863 0.47726 110. BD*( 1) C 2 - C 3 0.00875 0.53444 111. BD*( 2) C 2 - C 3 0.22207 0.00862 108(v),117(v),34(g),45(g) 54(v),44(g) 112. BD*( 1) C 2 - H 7 0.00484 0.46661 113. BD*( 1) C 3 - C 4 0.00768 0.61167 114. BD*( 1) C 3 - H 8 0.00863 0.47726 115. BD*( 1) C 4 - H 9 0.00620 0.48673 116. BD*( 1) C 4 - B 12 0.00395 0.48154 117. BD*( 2) C 4 - B 12 0.09771 0.05343 118. BD*( 1) C 5 - H 11 0.00620 0.48673 119. BD*( 1) C 5 - B 12 0.00395 0.48152 120. BD*( 1) H 10 - B 12 0.00129 0.51912 ------------------------------- Total Lewis 20.41879 ( 97.2324%) Valence non-Lewis 0.55307 ( 2.6337%) Rydberg non-Lewis 0.02814 ( 0.1340%) ------------------------------- Total unit 1 21.00000 (100.0000%) Charge unit 1 -0.50000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 0.99957 -10.05309 2 C 1 S Val( 2S) 0.49160 -0.18794 3 C 1 S Ryd( 3S) 0.00034 1.13783 4 C 1 S Ryd( 4S) 0.00002 4.04281 5 C 1 px Val( 2p) 0.57810 -0.05721 6 C 1 px Ryd( 3p) 0.00274 0.93627 7 C 1 py Val( 2p) 0.56751 -0.05382 8 C 1 py Ryd( 3p) 0.00247 0.81696 9 C 1 pz Val( 2p) 0.54640 -0.11838 10 C 1 pz Ryd( 3p) 0.00044 0.61249 11 C 1 dxy Ryd( 3d) 0.00049 2.56283 12 C 1 dxz Ryd( 3d) 0.00010 1.89193 13 C 1 dyz Ryd( 3d) 0.00011 1.93571 14 C 1 dx2y2 Ryd( 3d) 0.00030 2.45519 15 C 1 dz2 Ryd( 3d) 0.00016 2.33170 16 C 2 S Cor( 1S) 0.99957 -10.07158 17 C 2 S Val( 2S) 0.48544 -0.18868 18 C 2 S Ryd( 3S) 0.00029 1.06488 19 C 2 S Ryd( 4S) 0.00002 4.16375 20 C 2 px Val( 2p) 0.52214 -0.03583 21 C 2 px Ryd( 3p) 0.00185 0.70719 22 C 2 py Val( 2p) 0.58808 -0.05746 23 C 2 py Ryd( 3p) 0.00244 1.10162 24 C 2 pz Val( 2p) 0.23971 -0.07221 25 C 2 pz Ryd( 3p) 0.00000 0.62424 26 C 2 dxy Ryd( 3d) 0.00031 2.39750 27 C 2 dxz Ryd( 3d) 0.00031 1.93307 28 C 2 dyz Ryd( 3d) 0.00012 1.88351 29 C 2 dx2y2 Ryd( 3d) 0.00043 2.55980 30 C 2 dz2 Ryd( 3d) 0.00032 2.30552 31 C 3 S Cor( 1S) 0.99957 -10.05309 32 C 3 S Val( 2S) 0.49160 -0.18794 33 C 3 S Ryd( 3S) 0.00034 1.13782 34 C 3 S Ryd( 4S) 0.00002 4.04281 35 C 3 px Val( 2p) 0.57810 -0.05721 36 C 3 px Ryd( 3p) 0.00274 0.93629 37 C 3 py Val( 2p) 0.56750 -0.05382 38 C 3 py Ryd( 3p) 0.00247 0.81694 39 C 3 pz Val( 2p) 0.54640 -0.11839 40 C 3 pz Ryd( 3p) 0.00044 0.61248 41 C 3 dxy Ryd( 3d) 0.00049 2.56282 42 C 3 dxz Ryd( 3d) 0.00010 1.89193 43 C 3 dyz Ryd( 3d) 0.00011 1.93571 44 C 3 dx2y2 Ryd( 3d) 0.00030 2.45520 45 C 3 dz2 Ryd( 3d) 0.00016 2.33170 46 C 4 S Cor( 1S) 0.99954 -10.02789 47 C 4 S Val( 2S) 0.53651 -0.22099 48 C 4 S Ryd( 3S) 0.00050 1.14348 49 C 4 S Ryd( 4S) 0.00001 4.31539 50 C 4 px Val( 2p) 0.65217 -0.07452 51 C 4 px Ryd( 3p) 0.00252 1.12822 52 C 4 py Val( 2p) 0.57103 -0.04530 53 C 4 py Ryd( 3p) 0.00157 0.79701 54 C 4 pz Val( 2p) 0.31585 -0.07203 55 C 4 pz Ryd( 3p) 0.00001 0.65274 56 C 4 dxy Ryd( 3d) 0.00022 2.47256 57 C 4 dxz Ryd( 3d) 0.00002 1.90224 58 C 4 dyz Ryd( 3d) 0.00028 1.95420 59 C 4 dx2y2 Ryd( 3d) 0.00035 2.51576 60 C 4 dz2 Ryd( 3d) 0.00024 2.30821 61 C 5 S Cor( 1S) 0.99954 -10.02789 62 C 5 S Val( 2S) 0.53651 -0.22099 63 C 5 S Ryd( 3S) 0.00050 1.14347 64 C 5 S Ryd( 4S) 0.00001 4.31538 65 C 5 px Val( 2p) 0.65217 -0.07452 66 C 5 px Ryd( 3p) 0.00252 1.12822 67 C 5 py Val( 2p) 0.57103 -0.04530 68 C 5 py Ryd( 3p) 0.00157 0.79700 69 C 5 pz Val( 2p) 0.31587 -0.07203 70 C 5 pz Ryd( 3p) 0.00001 0.65274 71 C 5 dxy Ryd( 3d) 0.00022 2.47256 72 C 5 dxz Ryd( 3d) 0.00002 1.90223 73 C 5 dyz Ryd( 3d) 0.00028 1.95421 74 C 5 dx2y2 Ryd( 3d) 0.00035 2.51576 75 C 5 dz2 Ryd( 3d) 0.00024 2.30821 76 H 6 S Val( 1S) 0.37983 0.09087 77 H 6 S Ryd( 2S) 0.00063 0.57349 78 H 6 px Ryd( 2p) 0.00016 2.86275 79 H 6 py Ryd( 2p) 0.00008 2.68158 80 H 6 pz Ryd( 2p) 0.00006 2.22682 81 H 7 S Val( 1S) 0.38933 0.07655 82 H 7 S Ryd( 2S) 0.00047 0.56258 83 H 7 px Ryd( 2p) 0.00004 2.51614 84 H 7 py Ryd( 2p) 0.00023 3.00534 85 H 7 pz Ryd( 2p) 0.00002 2.21583 86 H 8 S Val( 1S) 0.37983 0.09087 87 H 8 S Ryd( 2S) 0.00063 0.57349 88 H 8 px Ryd( 2p) 0.00016 2.86277 89 H 8 py Ryd( 2p) 0.00008 2.68156 90 H 8 pz Ryd( 2p) 0.00006 2.22682 91 H 9 S Val( 1S) 0.38696 0.09785 92 H 9 S Ryd( 2S) 0.00047 0.60067 93 H 9 px Ryd( 2p) 0.00019 2.91957 94 H 9 py Ryd( 2p) 0.00009 2.57046 95 H 9 pz Ryd( 2p) 0.00004 2.23346 96 H 10 S Val( 1S) 0.53428 0.02485 97 H 10 S Ryd( 2S) 0.00013 0.73726 98 H 10 px Ryd( 2p) 0.00000 2.41253 99 H 10 py Ryd( 2p) 0.00022 2.94864 100 H 10 pz Ryd( 2p) 0.00000 2.23811 101 H 11 S Val( 1S) 0.38696 0.09785 102 H 11 S Ryd( 2S) 0.00047 0.60067 103 H 11 px Ryd( 2p) 0.00019 2.91958 104 H 11 py Ryd( 2p) 0.00009 2.57046 105 H 11 pz Ryd( 2p) 0.00004 2.23346 106 B 12 S Cor( 1S) 0.99963 -6.62693 107 B 12 S Val( 2S) 0.36841 0.03553 108 B 12 S Ryd( 3S) 0.00022 0.59484 109 B 12 S Ryd( 4S) 0.00006 3.34958 110 B 12 px Val( 2p) 0.33092 0.15774 111 B 12 px Ryd( 3p) 0.00160 0.46118 112 B 12 py Val( 2p) 0.41779 0.18820 113 B 12 py Ryd( 3p) 0.00182 0.62755 114 B 12 pz Val( 2p) 0.03302 0.03644 115 B 12 pz Ryd( 3p) 0.00001 0.47901 116 B 12 dxy Ryd( 3d) 0.00051 1.96177 117 B 12 dxz Ryd( 3d) 0.00011 1.51233 118 B 12 dyz Ryd( 3d) 0.00008 1.48397 119 B 12 dx2y2 Ryd( 3d) 0.00041 2.07443 120 B 12 dz2 Ryd( 3d) 0.00029 1.84422 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.19034 0.99957 2.18360 0.00717 3.19034 C 2 0.15895 0.99957 1.83538 0.00610 2.84105 C 3 -0.19034 0.99957 2.18360 0.00717 3.19034 C 4 -0.08082 0.99954 2.07555 0.00573 3.08082 C 5 -0.08085 0.99954 2.07558 0.00573 3.08085 H 6 0.11924 0.00000 0.37983 0.00093 0.38076 H 7 0.10991 0.00000 0.38933 0.00075 0.39009 H 8 0.11924 0.00000 0.37983 0.00093 0.38076 H 9 0.11225 0.00000 0.38696 0.00079 0.38775 H 10 -0.03463 0.00000 0.53428 0.00036 0.53463 H 11 0.11225 0.00000 0.38696 0.00079 0.38775 B 12 0.34513 0.99963 1.15014 0.00510 2.15487 ======================================================================= * Total * 0.50000 5.99742 13.96104 0.04154 20.00000 Natural Population -------------------------------------------------------- Core 5.99742 ( 99.9570% of 6) Valence 13.96104 ( 99.7217% of 14) Natural Minimal Basis 19.95846 ( 99.7923% of 20) Natural Rydberg Basis 0.04154 ( 0.2077% of 20) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.49)2p( 1.69)3p( 0.01) C 2 [core]2S( 0.49)2p( 1.35) C 3 [core]2S( 0.49)2p( 1.69)3p( 0.01) C 4 [core]2S( 0.54)2p( 1.54) C 5 [core]2S( 0.54)2p( 1.54) H 6 1S( 0.38) H 7 1S( 0.39) H 8 1S( 0.38) H 9 1S( 0.39) H 10 1S( 0.53) H 11 1S( 0.39) B 12 [core]2S( 0.37)2p( 0.78) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 18.99095 1.00905 6 12 0 2 2 0 0.03 2(2) 0.90 18.99095 1.00905 6 12 0 2 2 0 0.03 3(1) 0.80 19.61937 0.38063 6 14 0 0 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.99743 ( 99.957% of 6) Valence Lewis 13.62194 ( 97.300% of 14) ================== ============================ Total Lewis 19.61937 ( 98.097% of 20) ----------------------------------------------------- Valence non-Lewis 0.35521 ( 1.776% of 20) Rydberg non-Lewis 0.02542 ( 0.127% of 20) ================== ============================ Total non-Lewis 0.38063 ( 1.903% of 20) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99169) BD ( 1) C 1 - C 2 ( 50.56%) 0.7111* C 1 s( 33.66%)p 1.97( 66.29%)d 0.00( 0.05%) -0.0001 0.5802 -0.0067 0.0002 0.7106 0.0014 0.3961 0.0337 0.0000 0.0000 0.0146 0.0000 0.0000 0.0110 -0.0110 ( 49.44%) 0.7031* C 2 s( 35.47%)p 1.82( 64.48%)d 0.00( 0.05%) -0.0001 0.5954 -0.0100 0.0006 -0.7064 -0.0281 -0.3805 0.0175 0.0000 0.0000 0.0146 0.0000 0.0000 0.0087 -0.0145 2. (0.99315) BD ( 1) C 1 - C 5 ( 51.24%) 0.7158* C 1 s( 37.09%)p 1.70( 62.88%)d 0.00( 0.03%) -0.0001 0.6089 -0.0102 0.0007 -0.0558 -0.0336 -0.7901 -0.0173 0.0000 0.0000 0.0006 0.0000 0.0000 -0.0162 -0.0088 ( 48.76%) 0.6983* C 5 s( 33.82%)p 1.96( 66.13%)d 0.00( 0.05%) 0.0001 0.5811 -0.0226 0.0008 0.0160 -0.0277 0.8118 0.0345 0.0000 0.0000 0.0010 0.0000 0.0000 -0.0176 -0.0137 3. (0.86110) BD ( 2) C 1 - C 5 ( 63.43%) 0.7964* 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 0.9995 -0.0247 0.0000 0.0098 -0.0139 0.0000 0.0000 ( 36.57%) 0.6048* C 5 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0008 0.0000 0.0041 0.0298 0.0000 0.0000 4. (0.99205) BD ( 1) C 1 - H 6 ( 62.24%) 0.7889* C 1 s( 29.24%)p 2.42( 70.72%)d 0.00( 0.04%) 0.0003 -0.5405 -0.0155 0.0003 0.7001 -0.0109 -0.4657 0.0131 0.0000 0.0000 0.0163 0.0000 0.0000 -0.0051 0.0098 ( 37.76%) 0.6145* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0032 -0.0192 0.0120 0.0000 5. (0.99169) BD ( 1) C 2 - C 3 ( 49.44%) 0.7031* C 2 s( 35.47%)p 1.82( 64.48%)d 0.00( 0.05%) -0.0001 0.5955 -0.0100 0.0006 0.7064 0.0281 -0.3805 0.0175 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0087 -0.0145 ( 50.56%) 0.7111* C 3 s( 33.66%)p 1.97( 66.29%)d 0.00( 0.05%) -0.0001 0.5802 -0.0067 0.0002 -0.7105 -0.0014 0.3961 0.0337 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0110 -0.0110 6. (0.99254) BD ( 1) C 2 - H 7 ( 61.06%) 0.7814* C 2 s( 29.01%)p 2.45( 70.93%)d 0.00( 0.05%) -0.0003 0.5385 0.0092 -0.0026 0.0000 0.0000 0.8421 -0.0133 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0183 -0.0143 ( 38.94%) 0.6240* H 7 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0007 0.0000 -0.0237 0.0000 7. (0.99315) BD ( 1) C 3 - C 4 ( 51.24%) 0.7158* C 3 s( 37.08%)p 1.70( 62.88%)d 0.00( 0.03%) -0.0001 0.6089 -0.0102 0.0007 0.0558 0.0336 -0.7901 -0.0173 0.0000 0.0000 -0.0006 0.0000 0.0000 -0.0162 -0.0088 ( 48.76%) 0.6983* C 4 s( 33.82%)p 1.96( 66.13%)d 0.00( 0.05%) 0.0001 0.5811 -0.0226 0.0008 -0.0160 0.0277 0.8119 0.0345 0.0000 0.0000 -0.0010 0.0000 0.0000 -0.0176 -0.0137 8. (0.86109) BD ( 2) C 3 - C 4 ( 63.43%) 0.7964* 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 0.9995 -0.0247 0.0000 -0.0098 -0.0139 0.0000 0.0000 ( 36.57%) 0.6047* C 4 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0008 0.0000 -0.0041 0.0298 0.0000 0.0000 9. (0.99205) BD ( 1) C 3 - H 8 ( 62.24%) 0.7889* C 3 s( 29.24%)p 2.42( 70.72%)d 0.00( 0.04%) -0.0003 0.5405 0.0155 -0.0003 0.7001 -0.0109 0.4656 -0.0131 0.0000 0.0000 0.0163 0.0000 0.0000 0.0051 -0.0098 ( 37.76%) 0.6145* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0032 -0.0192 -0.0120 0.0000 10. (0.99203) BD ( 1) C 4 - H 9 ( 61.38%) 0.7834* C 4 s( 28.05%)p 2.56( 71.90%)d 0.00( 0.05%) -0.0003 0.5296 -0.0039 -0.0023 0.7660 -0.0028 -0.3637 -0.0050 0.0000 0.0000 -0.0114 0.0000 0.0000 0.0134 -0.0133 ( 38.62%) 0.6215* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0001 -0.0205 0.0105 0.0000 11. (0.98782) BD ( 1) C 4 - B 12 ( 66.94%) 0.8182* C 4 s( 38.03%)p 1.63( 61.95%)d 0.00( 0.02%) 0.0001 -0.6165 -0.0143 -0.0009 0.6420 -0.0321 0.4542 0.0097 0.0000 0.0000 -0.0072 0.0000 0.0000 -0.0059 0.0091 ( 33.06%) 0.5750* B 12 s( 32.45%)p 2.08( 67.44%)d 0.00( 0.11%) 0.0000 -0.5696 0.0074 -0.0041 -0.7057 -0.0357 -0.4182 0.0158 0.0001 0.0000 -0.0264 0.0000 0.0000 -0.0091 0.0175 12. (0.99203) BD ( 1) C 5 - H 11 ( 61.38%) 0.7834* C 5 s( 28.05%)p 2.56( 71.90%)d 0.00( 0.05%) 0.0003 -0.5296 0.0039 0.0023 0.7660 -0.0028 0.3637 0.0050 0.0000 0.0000 -0.0114 0.0000 0.0000 -0.0134 0.0133 ( 38.62%) 0.6215* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0001 -0.0205 -0.0105 0.0000 13. (0.98782) BD ( 1) C 5 - B 12 ( 66.94%) 0.8182* C 5 s( 38.03%)p 1.63( 61.95%)d 0.00( 0.02%) -0.0001 0.6165 0.0143 0.0009 0.6420 -0.0321 -0.4542 -0.0097 0.0000 0.0000 -0.0072 0.0000 0.0000 0.0059 -0.0091 ( 33.06%) 0.5750* B 12 s( 32.45%)p 2.08( 67.44%)d 0.00( 0.11%) 0.0000 0.5696 -0.0074 0.0041 -0.7057 -0.0356 0.4182 -0.0158 -0.0001 0.0000 -0.0264 0.0000 0.0000 0.0091 -0.0175 14. (0.99373) BD ( 1) H 10 - B 12 ( 53.73%) 0.7330* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0009 0.0000 0.0199 0.0000 ( 46.27%) 0.6802* B 12 s( 35.03%)p 1.85( 64.90%)d 0.00( 0.07%) -0.0004 0.5918 0.0025 -0.0052 0.0000 0.0000 -0.8055 0.0113 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0226 -0.0129 15. (0.99957) 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. (0.99957) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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. (0.99957) 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. (0.99954) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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. (0.99954) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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. (0.99963) CR ( 1) B 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (0.23983) LP*( 1) C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0003 0.0000 0.0000 -0.0225 0.0000 0.0000 22. (0.03311) LP*( 1) B 12 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.9986 -0.0204 0.0000 0.0000 0.0480 0.0000 0.0000 23. (0.00260) RY*( 1) C 1 s( 0.07%)p99.99( 91.14%)d99.99( 8.78%) 0.0000 0.0124 0.0242 -0.0022 0.0229 0.8815 -0.0232 -0.3652 0.0000 0.0000 -0.2857 0.0000 0.0000 0.0735 -0.0280 24. (0.00164) RY*( 2) C 1 s( 0.27%)p99.99( 97.93%)d 6.57( 1.80%) 0.0000 0.0033 0.0498 -0.0158 -0.0269 0.3705 -0.0295 0.9167 0.0000 0.0000 -0.0552 0.0000 0.0000 -0.1222 -0.0027 25. (0.00017) RY*( 3) C 1 s( 0.00%)p 1.00( 69.11%)d 0.45( 30.89%) 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0187 0.8311 -0.0001 0.5095 0.2223 -0.0001 0.0000 26. (0.00013) RY*( 4) C 1 s( 93.91%)p 0.01( 1.17%)d 0.05( 4.91%) 0.0000 0.0009 0.9671 0.0621 0.0200 -0.1017 -0.0075 -0.0303 0.0000 -0.0002 -0.2102 -0.0002 -0.0001 -0.0585 0.0394 27. (0.00007) RY*( 5) C 1 s( 3.65%)p 0.68( 2.50%)d25.71( 93.85%) 28. (0.00003) RY*( 6) C 1 s( 57.68%)p 0.00( 0.10%)d 0.73( 42.22%) 29. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 27.32%)d 2.66( 72.68%) 30. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 3.61%)d26.72( 96.39%) 31. (0.00001) RY*( 9) C 1 s( 3.28%)p 2.21( 7.23%)d27.28( 89.49%) 32. (0.00000) RY*(10) C 1 s( 41.13%)p 0.00( 0.04%)d 1.43( 58.83%) 33. (0.00233) RY*( 1) C 2 s( 0.04%)p99.99( 92.87%)d99.99( 7.09%) 0.0000 -0.0124 0.0146 -0.0019 0.0000 0.0000 0.0292 0.9633 0.0000 0.0000 0.0000 0.0000 0.0000 0.2642 0.0337 34. (0.00117) RY*( 2) C 2 s( 0.00%)p 1.00( 97.52%)d 0.03( 2.48%) 0.0000 0.0000 0.0000 0.0000 -0.0360 0.9869 0.0000 0.0000 0.0000 0.0000 0.1573 0.0000 0.0000 0.0000 0.0000 35. (0.00031) RY*( 3) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 36. (0.00016) RY*( 4) C 2 s( 99.06%)p 0.00( 0.03%)d 0.01( 0.92%) 0.0000 0.0085 0.9869 0.1286 0.0000 0.0000 -0.0163 0.0034 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0720 0.0630 37. (0.00006) RY*( 5) C 2 s( 0.00%)p 1.00( 2.52%)d38.70( 97.48%) 38. (0.00001) RY*( 6) C 2 s( 99.98%)p 0.00( 0.00%)d 0.00( 0.01%) 39. (0.00001) RY*( 7) C 2 s( 0.51%)p13.86( 7.05%)d99.99( 92.44%) 40. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 41. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00(100.00%) 42. (0.00001) RY*(10) C 2 s( 0.47%)p 0.22( 0.11%)d99.99( 99.42%) 43. (0.00260) RY*( 1) C 3 s( 0.07%)p99.99( 91.14%)d99.99( 8.78%) 0.0000 0.0124 0.0242 -0.0022 -0.0229 -0.8815 -0.0232 -0.3651 0.0000 0.0000 0.2857 0.0000 0.0000 0.0735 -0.0280 44. (0.00164) RY*( 2) C 3 s( 0.27%)p99.99( 97.93%)d 6.58( 1.80%) 0.0000 0.0033 0.0497 -0.0158 0.0269 -0.3704 -0.0295 0.9168 0.0000 0.0000 0.0552 0.0000 0.0000 -0.1222 -0.0027 45. (0.00017) RY*( 3) C 3 s( 0.00%)p 1.00( 69.11%)d 0.45( 30.89%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0187 0.8311 0.0001 -0.5094 0.2222 -0.0001 0.0000 46. (0.00013) RY*( 4) C 3 s( 93.91%)p 0.01( 1.17%)d 0.05( 4.92%) 0.0000 0.0009 0.9671 0.0621 -0.0200 0.1017 -0.0075 -0.0303 0.0000 -0.0002 0.2102 0.0002 -0.0001 -0.0585 0.0394 47. (0.00007) RY*( 5) C 3 s( 3.65%)p 0.68( 2.50%)d25.69( 93.85%) 48. (0.00003) RY*( 6) C 3 s( 57.68%)p 0.00( 0.10%)d 0.73( 42.22%) 49. (0.00000) RY*( 7) C 3 s( 0.00%)p 1.00( 27.31%)d 2.66( 72.69%) 50. (0.00000) RY*( 8) C 3 s( 0.00%)p 1.00( 3.61%)d26.72( 96.39%) 51. (0.00001) RY*( 9) C 3 s( 3.28%)p 2.21( 7.23%)d27.28( 89.49%) 52. (0.00000) RY*(10) C 3 s( 41.13%)p 0.00( 0.04%)d 1.43( 58.83%) 53. (0.00174) RY*( 1) C 4 s( 0.54%)p99.99( 92.51%)d12.80( 6.94%) 0.0000 -0.0315 0.0665 0.0028 0.0271 0.9610 -0.0082 -0.0292 0.0000 0.0000 0.2441 0.0000 0.0000 -0.0984 0.0137 54. (0.00098) RY*( 2) C 4 s( 2.30%)p41.65( 95.59%)d 0.92( 2.11%) 0.0000 0.0146 0.1482 -0.0280 0.0035 -0.0630 0.0344 -0.9751 0.0000 0.0001 0.0368 0.0000 0.0000 -0.1404 0.0059 55. (0.00008) RY*( 3) C 4 s( 88.83%)p 0.01( 1.06%)d 0.11( 10.11%) 56. (0.00003) RY*( 4) C 4 s( 0.00%)p 1.00( 54.86%)d 0.82( 45.14%) 57. (0.00003) RY*( 5) C 4 s( 3.34%)p 0.45( 1.52%)d28.47( 95.14%) 58. (0.00000) RY*( 6) C 4 s( 5.82%)p 1.57( 9.13%)d14.60( 85.04%) 59. (0.00000) RY*( 7) C 4 s( 0.00%)p 1.00( 45.01%)d 1.22( 54.99%) 60. (0.00000) RY*( 8) C 4 s( 0.00%)p 1.00( 0.22%)d99.99( 99.78%) 61. (0.00000) RY*( 9) C 4 s( 98.70%)p 0.00( 0.10%)d 0.01( 1.21%) 62. (0.00001) RY*(10) C 4 s( 0.57%)p 0.16( 0.09%)d99.99( 99.33%) 63. (0.00174) RY*( 1) C 5 s( 0.54%)p99.99( 92.51%)d12.80( 6.94%) 0.0000 -0.0315 0.0665 0.0028 -0.0271 -0.9610 -0.0082 -0.0292 0.0000 0.0000 -0.2441 0.0000 0.0000 -0.0984 0.0137 64. (0.00098) RY*( 2) C 5 s( 2.30%)p41.64( 95.59%)d 0.92( 2.11%) 0.0000 0.0146 0.1482 -0.0280 -0.0035 0.0629 0.0344 -0.9751 0.0000 0.0000 -0.0368 0.0000 0.0000 -0.1404 0.0059 65. (0.00008) RY*( 3) C 5 s( 88.83%)p 0.01( 1.06%)d 0.11( 10.11%) 66. (0.00003) RY*( 4) C 5 s( 0.00%)p 1.00( 54.86%)d 0.82( 45.14%) 67. (0.00003) RY*( 5) C 5 s( 3.34%)p 0.45( 1.52%)d28.46( 95.14%) 68. (0.00000) RY*( 6) C 5 s( 5.82%)p 1.57( 9.13%)d14.60( 85.04%) 69. (0.00000) RY*( 7) C 5 s( 0.00%)p 1.00( 45.01%)d 1.22( 54.99%) 70. (0.00000) RY*( 8) C 5 s( 0.00%)p 1.00( 0.22%)d99.99( 99.78%) 71. (0.00000) RY*( 9) C 5 s( 98.70%)p 0.00( 0.10%)d 0.01( 1.21%) 72. (0.00001) RY*(10) C 5 s( 0.57%)p 0.16( 0.09%)d99.99( 99.33%) 73. (0.00063) RY*( 1) H 6 s( 99.95%)p 0.00( 0.05%) -0.0030 0.9998 -0.0172 -0.0126 0.0000 74. (0.00006) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 75. (0.00002) RY*( 3) H 6 s( 0.03%)p99.99( 99.97%) 76. (0.00001) RY*( 4) H 6 s( 0.07%)p99.99( 99.93%) 77. (0.00047) RY*( 1) H 7 s( 99.98%)p 0.00( 0.02%) 0.0004 0.9999 0.0000 -0.0137 0.0000 78. (0.00004) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 79. (0.00002) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 80. (0.00001) RY*( 4) H 7 s( 0.08%)p99.99( 99.92%) 81. (0.00063) RY*( 1) H 8 s( 99.95%)p 0.00( 0.05%) -0.0030 0.9998 0.0172 -0.0126 0.0000 82. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 83. (0.00002) RY*( 3) H 8 s( 0.03%)p99.99( 99.97%) 84. (0.00001) RY*( 4) H 8 s( 0.07%)p99.99( 99.93%) 85. (0.00047) RY*( 1) H 9 s( 99.72%)p 0.00( 0.28%) -0.0012 0.9986 -0.0522 0.0055 0.0000 86. (0.00007) RY*( 2) H 9 s( 0.05%)p99.99( 99.95%) 87. (0.00004) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 88. (0.00001) RY*( 4) H 9 s( 0.28%)p99.99( 99.72%) 89. (0.00013) RY*( 1) H 10 s( 99.91%)p 0.00( 0.09%) 0.0003 0.9995 0.0000 0.0300 0.0000 90. (0.00000) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 3) H 10 s( 0.13%)p99.99( 99.87%) 92. (0.00000) RY*( 4) H 10 s( 0.00%)p 1.00(100.00%) 93. (0.00047) RY*( 1) H 11 s( 99.72%)p 0.00( 0.28%) -0.0012 0.9986 0.0522 0.0055 0.0000 94. (0.00007) RY*( 2) H 11 s( 0.05%)p99.99( 99.95%) 95. (0.00004) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 96. (0.00001) RY*( 4) H 11 s( 0.28%)p99.99( 99.72%) 97. (0.00180) RY*( 1) B 12 s( 2.39%)p38.09( 91.15%)d 2.70( 6.46%) 0.0000 -0.0081 0.1543 0.0065 0.0000 0.0000 -0.0265 -0.9543 0.0000 0.0000 0.0000 0.0000 0.0000 0.2518 0.0341 98. (0.00089) RY*( 2) B 12 s( 0.00%)p 1.00( 98.87%)d 0.01( 1.13%) 0.0000 0.0000 0.0000 0.0000 -0.0462 0.9933 0.0000 0.0000 0.0000 0.0000 -0.1062 0.0000 0.0000 0.0000 0.0000 99. (0.00015) RY*( 3) B 12 s( 94.72%)p 0.01( 1.20%)d 0.04( 4.08%) 0.0000 0.0090 0.9626 0.1433 0.0000 0.0000 0.0145 0.1084 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1902 0.0680 100. (0.00011) RY*( 4) B 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 101. (0.00004) RY*( 5) B 12 s( 0.00%)p 1.00( 1.27%)d77.95( 98.73%) 102. (0.00004) RY*( 6) B 12 s( 93.36%)p 0.00( 0.15%)d 0.07( 6.49%) 103. (0.00000) RY*( 7) B 12 s( 0.00%)p 1.00(100.00%) 104. (0.00000) RY*( 8) B 12 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 105. (0.00001) RY*( 9) B 12 s( 3.55%)p 2.10( 7.45%)d25.09( 89.00%) 106. (0.00000) RY*(10) B 12 s( 6.05%)p 0.02( 0.12%)d15.51( 93.83%) 107. (0.00884) BD*( 1) C 1 - C 2 ( 49.44%) 0.7031* C 1 s( 33.66%)p 1.97( 66.29%)d 0.00( 0.05%) 0.0001 -0.5802 0.0067 -0.0002 -0.7106 -0.0014 -0.3961 -0.0337 0.0000 0.0000 -0.0146 0.0000 0.0000 -0.0110 0.0110 ( 50.56%) -0.7111* C 2 s( 35.47%)p 1.82( 64.48%)d 0.00( 0.05%) 0.0001 -0.5954 0.0100 -0.0006 0.7064 0.0281 0.3805 -0.0175 0.0000 0.0000 -0.0146 0.0000 0.0000 -0.0087 0.0145 108. (0.00789) BD*( 1) C 1 - C 5 ( 48.76%) 0.6983* C 1 s( 37.09%)p 1.70( 62.88%)d 0.00( 0.03%) 0.0001 -0.6089 0.0102 -0.0007 0.0558 0.0336 0.7901 0.0173 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0162 0.0088 ( 51.24%) -0.7158* C 5 s( 33.82%)p 1.96( 66.13%)d 0.00( 0.05%) -0.0001 -0.5811 0.0226 -0.0008 -0.0160 0.0277 -0.8118 -0.0345 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0176 0.0137 109. (0.00193) BD*( 2) C 1 - C 5 ( 36.57%) 0.6048* 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 -0.9995 0.0247 0.0000 -0.0098 0.0139 0.0000 0.0000 ( 63.43%) -0.7964* C 5 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9995 -0.0008 0.0000 -0.0041 -0.0298 0.0000 0.0000 110. (0.00871) BD*( 1) C 1 - H 6 ( 37.76%) 0.6145* C 1 s( 29.24%)p 2.42( 70.72%)d 0.00( 0.04%) -0.0003 0.5405 0.0155 -0.0003 -0.7001 0.0109 0.4657 -0.0131 0.0000 0.0000 -0.0163 0.0000 0.0000 0.0051 -0.0098 ( 62.24%) -0.7889* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0032 0.0192 -0.0120 0.0000 111. (0.00884) BD*( 1) C 2 - C 3 ( 50.56%) 0.7111* C 2 s( 35.47%)p 1.82( 64.48%)d 0.00( 0.05%) -0.0001 0.5955 -0.0100 0.0006 0.7064 0.0281 -0.3805 0.0175 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0087 -0.0145 ( 49.44%) -0.7031* C 3 s( 33.66%)p 1.97( 66.29%)d 0.00( 0.05%) -0.0001 0.5802 -0.0067 0.0002 -0.7105 -0.0014 0.3961 0.0337 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0110 -0.0110 112. (0.00509) BD*( 1) C 2 - H 7 ( 38.94%) 0.6240* C 2 s( 29.01%)p 2.45( 70.93%)d 0.00( 0.05%) 0.0003 -0.5385 -0.0092 0.0026 0.0000 0.0000 -0.8421 0.0133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0183 0.0143 ( 61.06%) -0.7814* H 7 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0007 0.0000 0.0237 0.0000 113. (0.00789) BD*( 1) C 3 - C 4 ( 48.76%) 0.6983* C 3 s( 37.08%)p 1.70( 62.88%)d 0.00( 0.03%) 0.0001 -0.6089 0.0102 -0.0007 -0.0558 -0.0336 0.7901 0.0173 0.0000 0.0000 0.0006 0.0000 0.0000 0.0162 0.0088 ( 51.24%) -0.7158* C 4 s( 33.82%)p 1.96( 66.13%)d 0.00( 0.05%) -0.0001 -0.5811 0.0226 -0.0008 0.0160 -0.0277 -0.8119 -0.0345 0.0000 0.0000 0.0010 0.0000 0.0000 0.0176 0.0137 114. (0.00193) BD*( 2) C 3 - C 4 ( 36.57%) 0.6047* 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 -0.9995 0.0247 0.0000 0.0098 0.0139 0.0000 0.0000 ( 63.43%) -0.7964* C 4 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9995 -0.0008 0.0000 0.0041 -0.0298 0.0000 0.0000 115. (0.00871) BD*( 1) C 3 - H 8 ( 37.76%) 0.6145* C 3 s( 29.24%)p 2.42( 70.72%)d 0.00( 0.04%) 0.0003 -0.5405 -0.0155 0.0003 -0.7001 0.0109 -0.4656 0.0131 0.0000 0.0000 -0.0163 0.0000 0.0000 -0.0051 0.0098 ( 62.24%) -0.7889* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0032 0.0192 0.0120 0.0000 116. (0.00655) BD*( 1) C 4 - H 9 ( 38.62%) 0.6215* C 4 s( 28.05%)p 2.56( 71.90%)d 0.00( 0.05%) 0.0003 -0.5296 0.0039 0.0023 -0.7660 0.0028 0.3637 0.0050 0.0000 0.0000 0.0114 0.0000 0.0000 -0.0134 0.0133 ( 61.38%) -0.7834* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0001 0.0205 -0.0105 0.0000 117. (0.00404) BD*( 1) C 4 - B 12 ( 33.06%) 0.5750* C 4 s( 38.03%)p 1.63( 61.95%)d 0.00( 0.02%) -0.0001 0.6165 0.0143 0.0009 -0.6420 0.0321 -0.4542 -0.0097 0.0000 0.0000 0.0072 0.0000 0.0000 0.0059 -0.0091 ( 66.94%) -0.8182* B 12 s( 32.45%)p 2.08( 67.44%)d 0.00( 0.11%) 0.0000 0.5696 -0.0074 0.0041 0.7057 0.0357 0.4182 -0.0158 -0.0001 0.0000 0.0264 0.0000 0.0000 0.0091 -0.0175 118. (0.00655) BD*( 1) C 5 - H 11 ( 38.62%) 0.6215* C 5 s( 28.05%)p 2.56( 71.90%)d 0.00( 0.05%) -0.0003 0.5296 -0.0039 -0.0023 -0.7660 0.0028 -0.3637 -0.0050 0.0000 0.0000 0.0114 0.0000 0.0000 0.0134 -0.0133 ( 61.38%) -0.7834* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0001 0.0205 0.0105 0.0000 119. (0.00404) BD*( 1) C 5 - B 12 ( 33.06%) 0.5750* C 5 s( 38.03%)p 1.63( 61.95%)d 0.00( 0.02%) 0.0001 -0.6165 -0.0143 -0.0009 -0.6420 0.0321 0.4542 0.0097 0.0000 0.0000 0.0072 0.0000 0.0000 -0.0059 0.0091 ( 66.94%) -0.8182* B 12 s( 32.45%)p 2.08( 67.44%)d 0.00( 0.11%) 0.0000 -0.5696 0.0074 -0.0041 0.7057 0.0356 -0.4182 0.0158 0.0001 0.0000 0.0264 0.0000 0.0000 -0.0091 0.0175 120. (0.00128) BD*( 1) H 10 - B 12 ( 46.27%) 0.6802* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0009 0.0000 -0.0199 0.0000 ( 53.73%) -0.7330* B 12 s( 35.03%)p 1.85( 64.90%)d 0.00( 0.07%) 0.0004 -0.5918 -0.0025 0.0052 0.0000 0.0000 0.8055 -0.0113 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0226 0.0129 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 28.5 90.0 31.1 2.7 90.0 206.3 2.2 2. BD ( 1) C 1 - C 5 90.0 267.3 90.0 263.7 3.7 90.0 90.8 3.4 3. BD ( 2) C 1 - C 5 90.0 267.3 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 331.5 90.0 333.7 2.2 90.0 148.9 2.7 7. BD ( 1) C 3 - C 4 90.0 272.7 90.0 276.3 3.7 90.0 89.2 3.4 8. BD ( 2) C 3 - C 4 90.0 272.7 0.0 0.0 90.0 0.0 0.0 90.0 11. BD ( 1) C 4 - B 12 90.0 212.1 90.0 217.3 5.1 90.0 28.5 3.6 13. BD ( 1) C 5 - B 12 90.0 327.9 90.0 322.7 5.1 90.0 151.5 3.6 21. LP*( 1) C 2 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 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 0.88 1.41 0.045 1. BD ( 1) C 1 - C 2 / 63. RY*( 1) C 5 0.66 1.99 0.046 1. BD ( 1) C 1 - C 2 / 64. RY*( 2) C 5 0.28 1.51 0.026 1. BD ( 1) C 1 - C 2 /108. BD*( 1) C 1 - C 5 1.27 1.30 0.051 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 1 - H 6 0.36 1.16 0.026 1. BD ( 1) C 1 - C 2 /111. BD*( 1) C 2 - C 3 0.90 1.23 0.042 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - H 7 0.41 1.16 0.028 1. BD ( 1) C 1 - C 2 /115. BD*( 1) C 3 - H 8 0.87 1.16 0.040 1. BD ( 1) C 1 - C 2 /118. BD*( 1) C 5 - H 11 1.05 1.17 0.044 2. BD ( 1) C 1 - C 5 / 33. RY*( 1) C 2 0.39 1.95 0.035 2. BD ( 1) C 1 - C 5 / 34. RY*( 2) C 2 0.64 1.45 0.039 2. BD ( 1) C 1 - C 5 / 98. RY*( 2) B 12 0.39 1.15 0.027 2. BD ( 1) C 1 - C 5 /107. BD*( 1) C 1 - C 2 1.22 1.24 0.049 2. BD ( 1) C 1 - C 5 /110. BD*( 1) C 1 - H 6 0.74 1.18 0.037 2. BD ( 1) C 1 - C 5 /112. BD*( 1) C 2 - H 7 0.87 1.18 0.040 2. BD ( 1) C 1 - C 5 /118. BD*( 1) C 5 - H 11 0.48 1.19 0.030 2. BD ( 1) C 1 - C 5 /119. BD*( 1) C 5 - B 12 1.05 1.20 0.045 2. BD ( 1) C 1 - C 5 /120. BD*( 1) H 10 - B 12 0.26 1.23 0.022 3. BD ( 2) C 1 - C 5 / 21. LP*( 1) C 2 32.68 0.17 0.101 3. BD ( 2) C 1 - C 5 / 22. LP*( 1) B 12 6.04 0.28 0.055 3. BD ( 2) C 1 - C 5 / 25. RY*( 3) C 1 0.27 1.24 0.025 3. BD ( 2) C 1 - C 5 / 41. RY*( 9) C 2 0.58 0.87 0.030 3. BD ( 2) C 1 - C 5 /109. BD*( 2) C 1 - C 5 0.45 0.30 0.016 4. BD ( 1) C 1 - H 6 / 33. RY*( 1) C 2 0.52 1.77 0.039 4. BD ( 1) C 1 - H 6 / 63. RY*( 1) C 5 0.51 1.83 0.039 4. BD ( 1) C 1 - H 6 /108. BD*( 1) C 1 - C 5 0.50 1.13 0.030 4. BD ( 1) C 1 - H 6 /111. BD*( 1) C 2 - C 3 1.83 1.06 0.056 4. BD ( 1) C 1 - H 6 /119. BD*( 1) C 5 - B 12 1.48 1.02 0.049 5. BD ( 1) C 2 - C 3 / 24. RY*( 2) C 1 0.88 1.41 0.045 5. BD ( 1) C 2 - C 3 / 53. RY*( 1) C 4 0.66 1.99 0.046 5. BD ( 1) C 2 - C 3 / 54. RY*( 2) C 4 0.28 1.51 0.026 5. BD ( 1) C 2 - C 3 /107. BD*( 1) C 1 - C 2 0.90 1.23 0.042 5. BD ( 1) C 2 - C 3 /110. BD*( 1) C 1 - H 6 0.87 1.16 0.040 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 2 - H 7 0.41 1.16 0.028 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - C 4 1.27 1.30 0.051 5. BD ( 1) C 2 - C 3 /115. BD*( 1) C 3 - H 8 0.36 1.16 0.026 5. BD ( 1) C 2 - C 3 /116. BD*( 1) C 4 - H 9 1.05 1.17 0.044 6. BD ( 1) C 2 - H 7 / 23. RY*( 1) C 1 0.51 1.75 0.038 6. BD ( 1) C 2 - H 7 / 43. RY*( 1) C 3 0.51 1.75 0.038 6. BD ( 1) C 2 - H 7 /108. BD*( 1) C 1 - C 5 1.71 1.14 0.056 6. BD ( 1) C 2 - H 7 /113. BD*( 1) C 3 - C 4 1.71 1.14 0.056 7. BD ( 1) C 3 - C 4 / 33. RY*( 1) C 2 0.39 1.95 0.035 7. BD ( 1) C 3 - C 4 / 34. RY*( 2) C 2 0.64 1.45 0.039 7. BD ( 1) C 3 - C 4 / 98. RY*( 2) B 12 0.39 1.15 0.027 7. BD ( 1) C 3 - C 4 /111. BD*( 1) C 2 - C 3 1.22 1.25 0.049 7. BD ( 1) C 3 - C 4 /112. BD*( 1) C 2 - H 7 0.87 1.18 0.040 7. BD ( 1) C 3 - C 4 /115. BD*( 1) C 3 - H 8 0.74 1.18 0.037 7. BD ( 1) C 3 - C 4 /116. BD*( 1) C 4 - H 9 0.48 1.19 0.030 7. BD ( 1) C 3 - C 4 /117. BD*( 1) C 4 - B 12 1.05 1.20 0.045 7. BD ( 1) C 3 - C 4 /120. BD*( 1) H 10 - B 12 0.26 1.23 0.022 8. BD ( 2) C 3 - C 4 / 21. LP*( 1) C 2 32.68 0.17 0.101 8. BD ( 2) C 3 - C 4 / 22. LP*( 1) B 12 6.04 0.28 0.055 8. BD ( 2) C 3 - C 4 / 41. RY*( 9) C 2 0.58 0.87 0.030 8. BD ( 2) C 3 - C 4 / 45. RY*( 3) C 3 0.27 1.24 0.025 8. BD ( 2) C 3 - C 4 /114. BD*( 2) C 3 - C 4 0.45 0.30 0.016 9. BD ( 1) C 3 - H 8 / 33. RY*( 1) C 2 0.52 1.77 0.039 9. BD ( 1) C 3 - H 8 / 53. RY*( 1) C 4 0.51 1.83 0.039 9. BD ( 1) C 3 - H 8 /107. BD*( 1) C 1 - C 2 1.83 1.06 0.056 9. BD ( 1) C 3 - H 8 /113. BD*( 1) C 3 - C 4 0.50 1.13 0.030 9. BD ( 1) C 3 - H 8 /117. BD*( 1) C 4 - B 12 1.48 1.02 0.049 10. BD ( 1) C 4 - H 9 / 43. RY*( 1) C 3 0.57 1.72 0.040 10. BD ( 1) C 4 - H 9 / 97. RY*( 1) B 12 0.25 1.21 0.022 10. BD ( 1) C 4 - H 9 /111. BD*( 1) C 2 - C 3 2.42 1.05 0.063 10. BD ( 1) C 4 - H 9 /113. BD*( 1) C 3 - C 4 0.40 1.12 0.027 10. BD ( 1) C 4 - H 9 /117. BD*( 1) C 4 - B 12 0.36 1.00 0.024 10. BD ( 1) C 4 - H 9 /119. BD*( 1) C 5 - B 12 0.39 1.00 0.025 11. BD ( 1) C 4 - B 12 / 43. RY*( 1) C 3 0.60 1.74 0.041 11. BD ( 1) C 4 - B 12 / 44. RY*( 2) C 3 0.68 1.25 0.037 11. BD ( 1) C 4 - B 12 / 64. RY*( 2) C 5 0.42 1.35 0.030 11. BD ( 1) C 4 - B 12 /113. BD*( 1) C 3 - C 4 1.54 1.14 0.053 11. BD ( 1) C 4 - B 12 /115. BD*( 1) C 3 - H 8 2.30 1.00 0.061 11. BD ( 1) C 4 - B 12 /116. BD*( 1) C 4 - H 9 0.49 1.02 0.028 11. BD ( 1) C 4 - B 12 /118. BD*( 1) C 5 - H 11 1.14 1.02 0.043 12. BD ( 1) C 5 - H 11 / 23. RY*( 1) C 1 0.57 1.72 0.040 12. BD ( 1) C 5 - H 11 / 97. RY*( 1) B 12 0.25 1.21 0.022 12. BD ( 1) C 5 - H 11 /107. BD*( 1) C 1 - C 2 2.42 1.05 0.063 12. BD ( 1) C 5 - H 11 /108. BD*( 1) C 1 - C 5 0.40 1.12 0.027 12. BD ( 1) C 5 - H 11 /117. BD*( 1) C 4 - B 12 0.39 1.00 0.025 12. BD ( 1) C 5 - H 11 /119. BD*( 1) C 5 - B 12 0.36 1.00 0.024 13. BD ( 1) C 5 - B 12 / 23. RY*( 1) C 1 0.60 1.74 0.041 13. BD ( 1) C 5 - B 12 / 24. RY*( 2) C 1 0.68 1.25 0.037 13. BD ( 1) C 5 - B 12 / 54. RY*( 2) C 4 0.42 1.35 0.030 13. BD ( 1) C 5 - B 12 /108. BD*( 1) C 1 - C 5 1.54 1.14 0.053 13. BD ( 1) C 5 - B 12 /110. BD*( 1) C 1 - H 6 2.30 1.00 0.061 13. BD ( 1) C 5 - B 12 /116. BD*( 1) C 4 - H 9 1.14 1.02 0.043 13. BD ( 1) C 5 - B 12 /118. BD*( 1) C 5 - H 11 0.49 1.02 0.028 14. BD ( 1) H 10 - B 12 / 53. RY*( 1) C 4 0.38 1.70 0.032 14. BD ( 1) H 10 - B 12 / 63. RY*( 1) C 5 0.38 1.70 0.032 14. BD ( 1) H 10 - B 12 /108. BD*( 1) C 1 - C 5 1.34 1.00 0.046 14. BD ( 1) H 10 - B 12 /113. BD*( 1) C 3 - C 4 1.34 1.00 0.046 15. CR ( 1) C 1 / 34. RY*( 2) C 2 0.72 10.80 0.111 15. CR ( 1) C 1 / 64. RY*( 2) C 5 1.05 10.88 0.135 15. CR ( 1) C 1 /108. BD*( 1) C 1 - C 5 0.29 10.67 0.071 15. CR ( 1) C 1 /111. BD*( 1) C 2 - C 3 0.35 10.60 0.078 15. CR ( 1) C 1 /112. BD*( 1) C 2 - H 7 0.25 10.53 0.065 15. CR ( 1) C 1 /118. BD*( 1) C 5 - H 11 0.25 10.54 0.065 15. CR ( 1) C 1 /119. BD*( 1) C 5 - B 12 0.46 10.55 0.088 16. CR ( 1) C 2 / 24. RY*( 2) C 1 0.63 10.80 0.104 16. CR ( 1) C 2 / 26. RY*( 4) C 1 0.29 11.19 0.072 16. CR ( 1) C 2 / 44. RY*( 2) C 3 0.63 10.80 0.104 16. CR ( 1) C 2 / 46. RY*( 4) C 3 0.29 11.19 0.072 16. CR ( 1) C 2 /108. BD*( 1) C 1 - C 5 0.35 10.69 0.078 16. CR ( 1) C 2 /110. BD*( 1) C 1 - H 6 0.26 10.55 0.066 16. CR ( 1) C 2 /113. BD*( 1) C 3 - C 4 0.35 10.69 0.078 16. CR ( 1) C 2 /115. BD*( 1) C 3 - H 8 0.26 10.55 0.066 17. CR ( 1) C 3 / 34. RY*( 2) C 2 0.72 10.80 0.111 17. CR ( 1) C 3 / 54. RY*( 2) C 4 1.05 10.88 0.135 17. CR ( 1) C 3 /107. BD*( 1) C 1 - C 2 0.35 10.60 0.078 17. CR ( 1) C 3 /112. BD*( 1) C 2 - H 7 0.25 10.53 0.065 17. CR ( 1) C 3 /113. BD*( 1) C 3 - C 4 0.29 10.67 0.071 17. CR ( 1) C 3 /116. BD*( 1) C 4 - H 9 0.25 10.54 0.065 17. CR ( 1) C 3 /117. BD*( 1) C 4 - B 12 0.46 10.55 0.088 18. CR ( 1) C 4 / 44. RY*( 2) C 3 1.10 10.76 0.137 18. CR ( 1) C 4 / 98. RY*( 2) B 12 0.66 10.48 0.105 18. CR ( 1) C 4 /111. BD*( 1) C 2 - C 3 0.41 10.57 0.084 18. CR ( 1) C 4 /115. BD*( 1) C 3 - H 8 0.41 10.50 0.083 19. CR ( 1) C 5 / 24. RY*( 2) C 1 1.10 10.76 0.137 19. CR ( 1) C 5 / 98. RY*( 2) B 12 0.66 10.48 0.105 19. CR ( 1) C 5 /107. BD*( 1) C 1 - C 2 0.41 10.57 0.084 19. CR ( 1) C 5 /110. BD*( 1) C 1 - H 6 0.41 10.50 0.083 20. CR ( 1) B 12 / 89. RY*( 1) H 10 0.27 7.37 0.056 20. CR ( 1) B 12 /108. BD*( 1) C 1 - C 5 0.33 7.24 0.061 20. CR ( 1) B 12 /113. BD*( 1) C 3 - C 4 0.33 7.24 0.061 20. CR ( 1) B 12 /116. BD*( 1) C 4 - H 9 0.39 7.12 0.067 20. CR ( 1) B 12 /118. BD*( 1) C 5 - H 11 0.39 7.12 0.067 21. LP*( 1) C 2 / 22. LP*( 1) B 12 0.30 0.11 0.014 21. LP*( 1) C 2 / 25. RY*( 3) C 1 0.58 1.06 0.064 21. LP*( 1) C 2 / 41. RY*( 9) C 2 1.30 0.70 0.077 21. LP*( 1) C 2 / 45. RY*( 3) C 3 0.58 1.06 0.064 21. LP*( 1) C 2 /109. BD*( 2) C 1 - C 5 8.16 0.13 0.082 21. LP*( 1) C 2 /114. BD*( 2) C 3 - C 4 8.16 0.13 0.082 22. LP*( 1) B 12 /103. RY*( 7) B 12 0.32 0.45 0.083 22. LP*( 1) B 12 /109. BD*( 2) C 1 - C 5 8.35 0.02 0.083 22. LP*( 1) B 12 /114. BD*( 2) C 3 - C 4 8.35 0.02 0.083 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H6B) 1. BD ( 1) C 1 - C 2 0.99169 -0.68263 108(g),118(v),111(g),44(v) 115(v),63(v),112(g),110(g) 64(v) 2. BD ( 1) C 1 - C 5 0.99315 -0.70223 107(g),119(g),112(v),110(g) 34(v),118(g),33(v),98(v) 120(v) 3. BD ( 2) C 1 - C 5 0.86110 -0.24552 21(v),22(v),41(v),109(g) 25(g) 4. BD ( 1) C 1 - H 6 0.99205 -0.52023 111(v),119(v),33(v),63(v) 108(g) 5. BD ( 1) C 2 - C 3 0.99169 -0.68264 113(g),116(v),107(g),24(v) 110(v),53(v),112(g),115(g) 54(v) 6. BD ( 1) C 2 - H 7 0.99254 -0.52603 113(v),108(v),23(v),43(v) 7. BD ( 1) C 3 - C 4 0.99315 -0.70222 111(g),117(g),112(v),115(g) 34(v),116(g),33(v),98(v) 120(v) 8. BD ( 2) C 3 - C 4 0.86109 -0.24552 21(v),22(v),41(v),114(g) 45(g) 9. BD ( 1) C 3 - H 8 0.99205 -0.52023 107(v),117(v),33(v),53(v) 113(g) 10. BD ( 1) C 4 - H 9 0.99203 -0.50351 111(v),43(v),113(g),119(v) 117(g),97(v) 11. BD ( 1) C 4 - B 12 0.98782 -0.52498 115(v),113(g),118(v),44(v) 43(v),116(g),64(v) 12. BD ( 1) C 5 - H 11 0.99203 -0.50351 107(v),23(v),108(g),117(v) 119(g),97(v) 13. BD ( 1) C 5 - B 12 0.98782 -0.52497 110(v),108(g),116(v),24(v) 23(v),118(g),54(v) 14. BD ( 1) H 10 - B 12 0.99373 -0.39005 108(v),113(v),53(v),63(v) 15. CR ( 1) C 1 0.99957 -10.05351 64(v),34(v),119(v),111(v) 108(g),118(v),112(v) 16. CR ( 1) C 2 0.99957 -10.07196 24(v),44(v),108(v),113(v) 26(v),46(v),110(v),115(v) 17. CR ( 1) C 3 0.99957 -10.05351 54(v),34(v),117(v),107(v) 113(g),116(v),112(v) 18. CR ( 1) C 4 0.99954 -10.02817 44(v),98(v),111(v),115(v) 19. CR ( 1) C 5 0.99954 -10.02817 24(v),98(v),107(v),110(v) 20. CR ( 1) B 12 0.99963 -6.62710 116(v),118(v),108(v),113(v) 89(v) 21. LP*( 1) C 2 0.23983 -0.07097 114(v),109(v),41(g),25(v) 45(v),22(r) 22. LP*( 1) B 12 0.03311 0.03643 23. RY*( 1) C 1 0.00260 1.21995 24. RY*( 2) C 1 0.00164 0.72957 25. RY*( 3) C 1 0.00017 0.99242 26. RY*( 4) C 1 0.00013 1.11543 27. RY*( 5) C 1 0.00007 2.36213 28. RY*( 6) C 1 0.00003 3.51882 29. RY*( 7) C 1 0.00000 1.57644 30. RY*( 8) C 1 0.00000 1.87346 31. RY*( 9) C 1 0.00001 2.38262 32. RY*( 10) C 1 0.00000 2.93581 33. RY*( 1) C 2 0.00233 1.24790 34. RY*( 2) C 2 0.00117 0.74359 35. RY*( 3) C 2 0.00031 1.93307 36. RY*( 4) C 2 0.00016 0.97816 37. RY*( 5) C 2 0.00006 2.34845 38. RY*( 6) C 2 0.00001 4.23718 39. RY*( 7) C 2 0.00001 2.40392 40. RY*( 8) C 2 0.00000 1.88231 41. RY*( 9) C 2 0.00000 0.62420 42. RY*( 10) C 2 0.00001 2.32082 43. RY*( 1) C 3 0.00260 1.21994 44. RY*( 2) C 3 0.00164 0.72956 45. RY*( 3) C 3 0.00017 0.99238 46. RY*( 4) C 3 0.00013 1.11548 47. RY*( 5) C 3 0.00007 2.36210 48. RY*( 6) C 3 0.00003 3.51882 49. RY*( 7) C 3 0.00000 1.57648 50. RY*( 8) C 3 0.00000 1.87346 51. RY*( 9) C 3 0.00001 2.38263 52. RY*( 10) C 3 0.00000 2.93579 53. RY*( 1) C 4 0.00174 1.30498 54. RY*( 2) C 4 0.00098 0.82641 55. RY*( 3) C 4 0.00008 1.37379 56. RY*( 4) C 4 0.00003 1.18421 57. RY*( 5) C 4 0.00003 2.37625 58. RY*( 6) C 4 0.00000 2.27890 59. RY*( 7) C 4 0.00000 1.37048 60. RY*( 8) C 4 0.00000 1.95271 61. RY*( 9) C 4 0.00000 4.23851 62. RY*( 10) C 4 0.00001 2.26712 63. RY*( 1) C 5 0.00174 1.30497 64. RY*( 2) C 5 0.00098 0.82639 65. RY*( 3) C 5 0.00008 1.37384 66. RY*( 4) C 5 0.00003 1.18418 67. RY*( 5) C 5 0.00003 2.37622 68. RY*( 6) C 5 0.00000 2.27890 69. RY*( 7) C 5 0.00000 1.37050 70. RY*( 8) C 5 0.00000 1.95272 71. RY*( 9) C 5 0.00000 4.23850 72. RY*( 10) C 5 0.00001 2.26711 73. RY*( 1) H 6 0.00063 0.57055 74. RY*( 2) H 6 0.00006 2.22682 75. RY*( 3) H 6 0.00002 2.67819 76. RY*( 4) H 6 0.00001 2.86219 77. RY*( 1) H 7 0.00047 0.56697 78. RY*( 2) H 7 0.00004 2.51614 79. RY*( 3) H 7 0.00002 2.21583 80. RY*( 4) H 7 0.00001 2.99587 81. RY*( 1) H 8 0.00063 0.57055 82. RY*( 2) H 8 0.00006 2.22682 83. RY*( 3) H 8 0.00002 2.67817 84. RY*( 4) H 8 0.00001 2.86221 85. RY*( 1) H 9 0.00047 0.62006 86. RY*( 2) H 9 0.00007 2.46475 87. RY*( 3) H 9 0.00004 2.23346 88. RY*( 4) H 9 0.00001 3.00060 89. RY*( 1) H 10 0.00013 0.74397 90. RY*( 2) H 10 0.00000 2.41253 91. RY*( 3) H 10 0.00000 2.93972 92. RY*( 4) H 10 0.00000 2.23811 93. RY*( 1) H 11 0.00047 0.62006 94. RY*( 2) H 11 0.00007 2.46476 95. RY*( 3) H 11 0.00004 2.23346 96. RY*( 4) H 11 0.00001 3.00060 97. RY*( 1) B 12 0.00180 0.70882 98. RY*( 2) B 12 0.00089 0.45248 99. RY*( 3) B 12 0.00015 0.64677 100. RY*( 4) B 12 0.00011 1.51233 101. RY*( 5) B 12 0.00004 1.94870 102. RY*( 6) B 12 0.00004 3.33971 103. RY*( 7) B 12 0.00000 0.48263 104. RY*( 8) B 12 0.00000 1.48036 105. RY*( 9) B 12 0.00001 1.97233 106. RY*( 10) B 12 0.00000 1.81398 107. BD*( 1) C 1 - C 2 0.00884 0.54276 108. BD*( 1) C 1 - C 5 0.00789 0.61468 109. BD*( 2) C 1 - C 5 0.00193 0.05468 110. BD*( 1) C 1 - H 6 0.00871 0.47540 111. BD*( 1) C 2 - C 3 0.00884 0.54279 112. BD*( 1) C 2 - H 7 0.00509 0.47341 113. BD*( 1) C 3 - C 4 0.00789 0.61466 114. BD*( 2) C 3 - C 4 0.00193 0.05468 115. BD*( 1) C 3 - H 8 0.00871 0.47540 116. BD*( 1) C 4 - H 9 0.00655 0.49040 117. BD*( 1) C 4 - B 12 0.00404 0.49530 118. BD*( 1) C 5 - H 11 0.00655 0.49040 119. BD*( 1) C 5 - B 12 0.00404 0.49528 120. BD*( 1) H 10 - B 12 0.00128 0.52400 ------------------------------- Total Lewis 19.61937 ( 98.0969%) Valence non-Lewis 0.35521 ( 1.7761%) Rydberg non-Lewis 0.02542 ( 0.1271%) ------------------------------- Total unit 1 20.00000 (100.0000%) Charge unit 1 0.50000 1|1|UNPC-CHWS-272|SP|UB3LYP|6-31G(d,p)|C5H6B1(2)|YC5410|24-Jan-2013|0| |# ub3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||Boratabenzene o ptimisation||0,2|C,0,-1.24867554,-0.67128864,-0.0000064|C,0,0.00002327 ,-1.348035,-0.00001419|C,0,1.2486877,-0.67126692,-0.00000157|C,0,1.312 33893,0.70387188,0.0000263|C,0,-1.3123637,0.70383566,0.00003342|H,0,-2 .15136904,-1.28020072,-0.00001552|H,0,0.00002403,-2.43573584,-0.000044 81|H,0,2.15140989,-1.28013636,-0.00000351|H,0,2.29936638,1.16418883,0. 00008933|H,0,-0.00003832,2.72375995,-0.00018383|H,0,-2.29939387,1.1641 4583,0.00009194|B,0,-0.00001261,1.5282553,-0.00003179||Version=EM64W-G 09RevC.01|State=2-A|HF=-218.9560972|S2=0.775686|S2-1=0.|S2A=0.750396|R MSD=4.859e-009|Dipole=0.000027,-0.6821506,0.0000368|Quadrupole=2.04341 87,-0.2923804,-1.7510383,0.0000426,0.0000142,0.0003241|PG=C01 [X(C5H6B 1)]||@ "PERFECTION IS NOT AN ACCIDENT" -- EAGLE ELECTRIC MANUFACTURING CO.,INC. NY Job cpu time: 0 days 0 hours 1 minutes 13.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 24 22:20:54 2013.