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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 25-Jan-2013 ****************************************** %chk=H:\homework\lab\3rd year\Computational\Mod 2\borazine mo.chk --------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; --------------------- Borazine optimisation --------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -2.42557 1.05715 0.00002 H -1.94597 -1.43733 0.00003 H 0.29726 -2.62904 0.00011 H 2.21777 -0.96663 0.00002 H 2.12826 1.57209 -0.00005 H -0.27181 2.4038 0.00002 B 1.16717 0.86205 -0.00002 B 0.16301 -1.44167 0.00003 B -1.33017 0.57971 0. N 1.29217 -0.56313 -0.00001 N -0.15838 1.40046 0.00003 N -1.13379 -0.8374 -0.00005 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.425572 1.057146 0.000021 2 1 0 -1.945969 -1.437334 0.000025 3 1 0 0.297255 -2.629035 0.000109 4 1 0 2.217766 -0.966632 0.000023 5 1 0 2.128264 1.572090 -0.000053 6 1 0 -0.271809 2.403803 0.000021 7 5 0 1.167167 0.862047 -0.000015 8 5 0 0.163006 -1.441670 0.000026 9 5 0 -1.330170 0.579711 0.000004 10 7 0 1.292172 -0.563130 -0.000013 11 7 0 -0.158379 1.400465 0.000028 12 7 0 -1.133786 -0.837403 -0.000047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540167 0.000000 3 H 4.582763 2.540119 0.000000 4 H 5.065201 4.190256 2.540068 0.000000 5 H 4.582859 5.065176 4.582799 2.540299 0.000000 6 H 2.540114 4.190125 5.064908 4.190204 2.540098 7 B 3.598032 3.870241 3.597833 2.108987 1.194935 8 B 3.597890 2.108980 1.194931 2.108956 3.597914 9 B 1.194927 2.108953 3.597856 3.870274 3.597997 10 N 4.055480 3.354071 2.292995 1.009721 2.293079 11 N 2.293040 3.353891 4.055179 3.353985 2.293075 12 N 2.293038 1.009731 2.292995 3.354043 4.055445 6 7 8 9 10 6 H 0.000000 7 B 2.108948 0.000000 8 B 3.869977 2.513056 0.000000 9 B 2.108895 2.513245 2.513077 0.000000 10 N 3.353912 1.430649 1.430681 2.860553 0.000000 11 N 1.009729 1.430722 2.860248 1.430640 2.441271 12 N 3.353867 2.860510 1.430667 1.430657 2.441414 11 12 11 N 0.000000 12 N 2.441203 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] 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 1 0 2.425576 -1.057137 0.000021 2 1 0 1.945964 1.437341 0.000025 3 1 0 -0.297264 2.629034 0.000109 4 1 0 -2.217769 0.966625 0.000023 5 1 0 -2.128259 -1.572097 -0.000053 6 1 0 0.271817 -2.403802 0.000021 7 5 0 -1.167164 -0.862051 -0.000015 8 5 0 -0.163011 1.441669 0.000026 9 5 0 1.330172 -0.579706 0.000004 10 7 0 -1.292174 0.563126 -0.000013 11 7 0 0.158384 -1.400464 0.000028 12 7 0 1.133784 0.837407 -0.000047 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2688812 5.2680000 2.6342203 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7435700274 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= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27462484. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684587263 A.U. after 12 cycles Convg = 0.6562D-08 -V/T = 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74678 -0.88852 -0.83513 -0.83512 -0.55132 Alpha occ. eigenvalues -- -0.52455 -0.52454 -0.43401 -0.43399 -0.43197 Alpha occ. eigenvalues -- -0.38649 -0.36129 -0.31996 -0.31993 -0.27591 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08953 0.11824 0.11825 Alpha virt. eigenvalues -- 0.12496 0.16903 0.19643 0.19644 0.24253 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28705 0.34560 0.34564 Alpha virt. eigenvalues -- 0.42106 0.45497 0.45498 0.47911 0.47914 Alpha virt. eigenvalues -- 0.50085 0.55302 0.55305 0.63676 0.67010 Alpha virt. eigenvalues -- 0.76387 0.76397 0.79017 0.79019 0.83802 Alpha virt. eigenvalues -- 0.83803 0.87429 0.88028 0.88494 0.88911 Alpha virt. eigenvalues -- 0.88912 1.02090 1.07218 1.07221 1.09347 Alpha virt. eigenvalues -- 1.11082 1.12903 1.20956 1.20960 1.24710 Alpha virt. eigenvalues -- 1.24713 1.30853 1.30856 1.31030 1.42167 Alpha virt. eigenvalues -- 1.42175 1.49852 1.66269 1.74471 1.74473 Alpha virt. eigenvalues -- 1.80263 1.80269 1.84793 1.84798 1.91398 Alpha virt. eigenvalues -- 1.93276 1.93280 1.98903 2.14869 2.14874 Alpha virt. eigenvalues -- 2.29922 2.32516 2.33072 2.33072 2.34732 Alpha virt. eigenvalues -- 2.34732 2.35658 2.37692 2.37694 2.44113 Alpha virt. eigenvalues -- 2.47245 2.49613 2.49619 2.59836 2.59838 Alpha virt. eigenvalues -- 2.71119 2.71121 2.73527 2.90052 2.90055 Alpha virt. eigenvalues -- 2.90130 3.11329 3.14821 3.14823 3.15239 Alpha virt. eigenvalues -- 3.44217 3.44221 3.56572 3.62911 3.62913 Alpha virt. eigenvalues -- 4.02028 4.16614 4.16622 4.31300 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74680 -6.74679 1 1 H 1S 0.00000 0.00001 0.00001 -0.00033 -0.00028 2 2S 0.00001 0.00004 0.00004 0.00362 0.00180 3 3PX 0.00000 0.00002 0.00001 0.00005 0.00004 4 3PY -0.00001 -0.00001 0.00000 -0.00006 0.00007 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00017 0.00013 0.00006 -0.00021 -0.00008 7 2S -0.00032 -0.00028 -0.00016 -0.00002 0.00048 8 3PX 0.00007 0.00004 0.00000 -0.00009 -0.00038 9 3PY 0.00005 0.00003 0.00000 -0.00002 0.00002 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00001 0.00000 0.00001 -0.00040 -0.00072 12 2S 0.00001 0.00003 0.00005 0.00358 0.00153 13 3PX -0.00001 -0.00001 0.00000 -0.00005 0.00006 14 3PY 0.00001 0.00000 0.00002 0.00004 -0.00012 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 -0.00005 0.00022 -0.00018 -0.00010 17 2S 0.00000 0.00005 -0.00045 0.00037 0.00010 18 3PX 0.00000 0.00005 -0.00008 0.00017 0.00029 19 3PY -0.00001 -0.00002 0.00004 -0.00032 0.00042 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00001 0.00001 -0.00083 0.00020 22 2S 0.00000 0.00003 0.00005 0.00332 0.00208 23 3PX 0.00001 -0.00001 -0.00001 0.00005 -0.00013 24 3PY 0.00000 0.00000 -0.00002 0.00005 -0.00005 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00012 0.00018 0.00006 -0.00019 -0.00012 27 2S 0.00022 -0.00036 -0.00017 0.00031 -0.00024 28 3PX -0.00001 0.00000 0.00000 -0.00029 0.00027 29 3PY 0.00007 -0.00007 0.00000 0.00022 -0.00004 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00001 0.00001 0.90704 -0.38756 32 2S -0.00009 0.00010 0.00021 0.05175 -0.02201 33 2PX -0.00022 0.00032 0.00008 0.00167 -0.00027 34 2PY 0.00008 -0.00022 0.00037 0.00122 -0.00026 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00038 -0.00020 -0.00058 -0.00895 0.00567 37 3PX 0.00019 -0.00017 0.00002 0.00270 0.00411 38 3PY -0.00004 0.00022 -0.00022 0.00191 0.00254 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00015 0.00020 0.00003 -0.00782 0.00372 41 4YY -0.00002 -0.00006 0.00029 -0.00774 0.00378 42 4ZZ 0.00004 -0.00002 -0.00006 -0.00934 0.00403 43 4XY 0.00008 -0.00009 -0.00007 -0.00003 0.00052 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 8 B 1S 0.00000 0.00000 0.00001 0.33155 0.87347 47 2S 0.00012 0.00007 0.00021 0.01899 0.04979 48 2PX 0.00030 0.00030 -0.00023 0.00018 0.00015 49 2PY -0.00013 -0.00005 -0.00031 -0.00109 -0.00174 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00044 -0.00008 -0.00057 -0.00203 -0.00950 52 3PX -0.00023 -0.00022 0.00018 0.00106 -0.00041 53 3PY 0.00011 -0.00006 0.00013 -0.00533 -0.00026 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00019 0.00009 0.00023 -0.00286 -0.00744 56 4YY 0.00002 -0.00001 0.00009 -0.00226 -0.00796 57 4ZZ -0.00004 -0.00001 -0.00006 -0.00339 -0.00901 58 4XY -0.00012 -0.00013 0.00014 0.00014 -0.00014 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 9 B 1S 0.00000 0.00001 0.00001 0.23050 0.26918 62 2S 0.00003 0.00022 0.00010 0.01323 0.01538 63 2PX 0.00015 -0.00031 -0.00012 -0.00084 -0.00071 64 2PY 0.00046 0.00006 0.00005 0.00041 0.00020 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00010 -0.00070 -0.00014 -0.00081 -0.00223 67 3PX -0.00012 0.00018 -0.00003 -0.00514 -0.00256 68 3PY -0.00034 -0.00002 0.00002 0.00266 0.00020 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00013 0.00013 0.00004 -0.00131 -0.00240 71 4YY 0.00018 0.00024 0.00008 -0.00197 -0.00202 72 4ZZ -0.00001 -0.00007 -0.00002 -0.00234 -0.00276 73 4XY -0.00014 0.00011 0.00003 -0.00015 -0.00034 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 10 N 1S -0.03209 -0.28835 0.94924 -0.00015 -0.00003 77 2S -0.00112 -0.01005 0.03334 0.00078 0.00043 78 2PX 0.00002 0.00013 -0.00039 0.00029 0.00024 79 2PY -0.00001 -0.00006 0.00017 -0.00024 0.00015 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00016 -0.00139 0.00419 -0.00694 -0.00379 82 3PX -0.00003 -0.00014 -0.00001 -0.00357 -0.00311 83 3PY -0.00001 0.00006 0.00001 0.00297 -0.00176 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00024 0.00239 -0.00808 -0.00013 0.00026 86 4YY 0.00029 0.00247 -0.00824 0.00031 -0.00003 87 4ZZ 0.00028 0.00249 -0.00808 0.00058 0.00029 88 4XY -0.00001 0.00006 -0.00010 0.00006 0.00028 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S -0.59405 0.76623 0.21268 -0.00012 0.00019 92 2S -0.02081 0.02691 0.00752 0.00080 0.00054 93 2PX -0.00003 0.00004 0.00001 -0.00017 0.00012 94 2PY 0.00028 -0.00034 -0.00008 0.00033 0.00008 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00271 0.00339 0.00085 -0.00709 -0.00467 97 3PX 0.00000 -0.00002 0.00003 0.00201 -0.00130 98 3PY -0.00010 -0.00001 -0.00011 -0.00416 -0.00172 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00517 -0.00668 -0.00188 0.00034 0.00033 101 4YY 0.00498 -0.00650 -0.00186 -0.00007 0.00042 102 4ZZ 0.00508 -0.00652 -0.00178 0.00058 0.00025 103 4XY 0.00001 -0.00004 0.00001 -0.00012 0.00015 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.79455 0.56124 0.19735 0.00008 -0.00025 107 2S 0.02785 0.01972 0.00699 0.00091 0.00031 108 2PX 0.00030 0.00020 0.00006 -0.00022 -0.00028 109 2PY 0.00022 0.00015 0.00004 -0.00014 -0.00006 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00359 0.00246 0.00078 -0.00793 -0.00283 112 3PX -0.00007 0.00001 0.00010 0.00319 0.00305 113 3PY -0.00006 0.00004 0.00006 0.00207 0.00055 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00678 -0.00480 -0.00175 0.00038 -0.00010 116 4YY -0.00682 -0.00487 -0.00172 0.00039 -0.00025 117 4ZZ -0.00679 -0.00477 -0.00165 0.00054 0.00033 118 4XY 0.00013 0.00006 0.00001 -0.00011 -0.00023 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -6.74678 -0.88852 -0.83513 -0.83512 -0.55132 1 1 H 1S -0.00073 0.01313 -0.01283 0.00472 -0.01442 2 2S 0.00081 -0.00100 0.00188 -0.00070 -0.00445 3 3PX -0.00015 -0.00165 0.00159 -0.00131 0.00201 4 3PY 0.00005 0.00072 -0.00133 -0.00117 -0.00088 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.00005 0.07131 -0.10368 -0.08642 -0.15888 7 2S 0.00023 0.00672 -0.02158 -0.01799 -0.08545 8 3PX 0.00018 -0.00759 0.01063 0.00888 0.00671 9 3PY -0.00049 -0.00561 0.00787 0.00653 0.00496 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00019 0.01313 0.00233 -0.01347 -0.01441 12 2S 0.00136 -0.00100 -0.00034 0.00198 -0.00446 13 3PX 0.00006 0.00020 -0.00162 -0.00052 -0.00025 14 3PY 0.00011 -0.00179 -0.00055 0.00205 0.00218 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.00009 0.07131 0.12668 -0.04659 -0.15888 17 2S -0.00037 0.00672 0.02637 -0.00970 -0.08546 18 3PX -0.00018 0.00865 0.01481 -0.00546 -0.00765 19 3PY -0.00002 -0.00377 -0.00647 0.00235 0.00333 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00003 0.01312 0.01050 0.00875 -0.01442 22 2S 0.00126 -0.00102 -0.00156 -0.00129 -0.00449 23 3PX 0.00000 0.00145 0.00067 0.00187 -0.00176 24 3PY -0.00010 0.00107 0.00184 -0.00024 -0.00130 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00005 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0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4YY 0.00045 117 4ZZ 0.00009 0.00060 118 4XY 0.00000 0.00000 0.00073 119 4XZ 0.00000 0.00000 0.00000 0.00007 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00009 Gross orbital populations: 1 1 1 H 1S 0.52875 2 2S 0.55190 3 3PX 0.00438 4 3PY 0.00117 5 3PZ 0.00052 6 2 H 1S 0.52087 7 2S 0.20147 8 3PX 0.01136 9 3PY 0.00892 10 3PZ 0.00700 11 3 H 1S 0.52875 12 2S 0.55191 13 3PX 0.00048 14 3PY 0.00507 15 3PZ 0.00052 16 4 H 1S 0.52087 17 2S 0.20147 18 3PX 0.01296 19 3PY 0.00732 20 3PZ 0.00700 21 5 H 1S 0.52875 22 2S 0.55188 23 3PX 0.00347 24 3PY 0.00208 25 3PZ 0.00052 26 6 H 1S 0.52087 27 2S 0.20147 28 3PX 0.00610 29 3PY 0.01418 30 3PZ 0.00700 31 7 B 1S 1.99177 32 2S 0.54679 33 2PX 0.62967 34 2PY 0.61609 35 2PZ 0.25163 36 3S 0.24544 37 3PX 0.09085 38 3PY 0.06741 39 3PZ 0.16725 40 4XX 0.02700 41 4YY 0.02894 42 4ZZ -0.02133 43 4XY 0.02906 44 4XZ 0.00931 45 4YZ 0.01249 46 8 B 1S 1.99177 47 2S 0.54677 48 2PX 0.60032 49 2PY 0.64545 50 2PZ 0.25163 51 3S 0.24547 52 3PX 0.04032 53 3PY 0.11803 54 3PZ 0.16729 55 4XX 0.02930 56 4YY 0.02286 57 4ZZ -0.02133 58 4XY 0.03285 59 4XZ 0.01618 60 4YZ 0.00563 61 9 B 1S 1.99177 62 2S 0.54677 63 2PX 0.63866 64 2PY 0.60713 65 2PZ 0.25164 66 3S 0.24549 67 3PX 0.10634 68 3PY 0.05206 69 3PZ 0.16728 70 4XX 0.02491 71 4YY 0.02939 72 4ZZ -0.02133 73 4XY 0.03071 74 4XZ 0.00722 75 4YZ 0.01459 76 10 N 1S 1.99164 77 2S 0.77180 78 2PX 0.81964 79 2PY 0.87456 80 2PZ 0.86381 81 3S 0.79871 82 3PX 0.34773 83 3PY 0.33768 84 3PZ 0.68627 85 4XX -0.00496 86 4YY -0.00444 87 4ZZ -0.01870 88 4XY 0.00575 89 4XZ 0.00065 90 4YZ 0.00104 91 11 N 1S 1.99164 92 2S 0.77181 93 2PX 0.88641 94 2PY 0.80778 95 2PZ 0.86380 96 3S 0.79868 97 3PX 0.33549 98 3PY 0.34994 99 3PZ 0.68628 100 4XX -0.00309 101 4YY -0.00384 102 4ZZ -0.01870 103 4XY 0.00328 104 4XZ 0.00112 105 4YZ 0.00056 106 12 N 1S 1.99164 107 2S 0.77181 108 2PX 0.83524 109 2PY 0.85897 110 2PZ 0.86380 111 3S 0.79864 112 3PX 0.34487 113 3PY 0.34052 114 3PZ 0.68628 115 4XX -0.00577 116 4YY -0.00554 117 4ZZ -0.01870 118 4XY 0.00766 119 4XZ 0.00076 120 4YZ 0.00093 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779559 -0.003444 -0.000098 0.000008 -0.000098 -0.003446 2 H -0.003444 0.455282 -0.003445 -0.000107 0.000008 -0.000108 3 H -0.000098 -0.003445 0.779603 -0.003445 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003445 0.455285 -0.003441 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003441 0.779583 -0.003444 6 H -0.003446 -0.000108 0.000008 -0.000107 -0.003444 0.455287 7 B 0.002907 0.000833 0.002907 -0.030033 0.383111 -0.030033 8 B 0.002906 -0.030038 0.383126 -0.030044 0.002907 0.000834 9 B 0.383128 -0.030043 0.002908 0.000833 0.002908 -0.030043 10 N -0.000062 0.002241 -0.037335 0.356187 -0.037334 0.002242 11 N -0.037317 0.002242 -0.000062 0.002241 -0.037330 0.356183 12 N -0.037319 0.356190 -0.037330 0.002240 -0.000062 0.002242 7 8 9 10 11 12 1 H 0.002907 0.002906 0.383128 -0.000062 -0.037317 -0.037319 2 H 0.000833 -0.030038 -0.030043 0.002241 0.002242 0.356190 3 H 0.002907 0.383126 0.002908 -0.037335 -0.000062 -0.037330 4 H -0.030033 -0.030044 0.000833 0.356187 0.002241 0.002240 5 H 0.383111 0.002907 0.002908 -0.037334 -0.037330 -0.000062 6 H -0.030033 0.000834 -0.030043 0.002242 0.356183 0.002242 7 B 3.477536 -0.009063 -0.009058 0.460142 0.460171 -0.017042 8 B -0.009063 3.477632 -0.009048 0.460174 -0.017054 0.460202 9 B -0.009058 -0.009048 3.477690 -0.017055 0.460213 0.460180 10 N 0.460142 0.460174 -0.017055 6.335192 -0.026604 -0.026597 11 N 0.460171 -0.017054 0.460213 -0.026604 6.335125 -0.026638 12 N -0.017042 0.460202 0.460180 -0.026597 -0.026638 6.335033 Mulliken atomic charges: 1 1 H -0.086723 2 H 0.250389 3 H -0.086738 4 H 0.250383 5 H -0.086710 6 H 0.250386 7 B 0.307621 8 B 0.307465 9 B 0.307386 10 N -0.471190 11 N -0.471170 12 N -0.471099 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220911 8 B 0.220727 9 B 0.220663 10 N -0.220807 11 N -0.220785 12 N -0.220710 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 476.2605 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0001 Z= 0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2426 YY= -33.2443 ZZ= -36.8213 XY= 0.0003 XZ= 0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1935 YY= 1.1917 ZZ= -2.3852 XY= 0.0003 XZ= 0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7695 YYY= -13.5774 ZZZ= 0.0000 XYY= 4.7685 XXY= 13.5789 XXZ= 0.0006 XZZ= -0.0003 YZZ= 0.0000 YYZ= -0.0001 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8845 YYYY= -303.8600 ZZZZ= -36.6048 XXXY= 0.0003 XXXZ= -0.0005 YYYX= 0.0012 YYYZ= -0.0013 ZZZX= -0.0001 ZZZY= -0.0002 XXYY= -101.2880 XXZZ= -61.7580 YYZZ= -61.7520 XXYZ= 0.0005 YYXZ= 0.0002 ZZXY= 0.0002 N-N= 1.977435700274D+02 E-N=-9.594895724598D+02 KE= 2.403797594396D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.315464 21.954830 2 O -14.315463 21.954806 3 O -14.315457 21.954788 4 O -6.746801 10.796184 5 O -6.746791 10.795259 6 O -6.746785 10.795057 7 O -0.888516 1.825003 8 O -0.835129 1.979206 9 O -0.835117 1.979205 10 O -0.551323 1.276474 11 O -0.524553 1.473082 12 O -0.524537 1.473049 13 O -0.434015 1.481242 14 O -0.433987 1.481345 15 O -0.431975 1.596570 16 O -0.386487 0.902871 17 O -0.361291 1.143154 18 O -0.319956 1.188423 19 O -0.319934 1.188463 20 O -0.275912 1.475423 21 O -0.275901 1.475444 22 V 0.024217 1.052950 23 V 0.024224 1.052964 24 V 0.089528 1.039848 25 V 0.118244 1.085590 26 V 0.118247 1.085596 27 V 0.124959 1.392409 28 V 0.169029 1.092000 29 V 0.196430 1.111810 30 V 0.196438 1.111731 31 V 0.242527 0.752738 32 V 0.271826 1.069759 33 V 0.271831 1.069803 34 V 0.287051 1.027208 35 V 0.345598 1.607734 36 V 0.345638 1.607992 37 V 0.421065 1.588726 38 V 0.454974 1.253604 39 V 0.454979 1.253672 40 V 0.479110 1.517037 41 V 0.479135 1.517001 42 V 0.500846 1.391436 43 V 0.553016 2.132957 44 V 0.553054 2.133144 45 V 0.636762 3.007619 46 V 0.670104 2.913799 47 V 0.763873 2.073239 48 V 0.763970 2.073166 49 V 0.790172 2.857774 50 V 0.790190 2.857756 51 V 0.838022 2.552565 52 V 0.838031 2.552478 53 V 0.874286 1.927109 54 V 0.880276 2.876451 55 V 0.884937 2.846335 56 V 0.889111 2.602078 57 V 0.889119 2.602071 58 V 1.020899 2.261569 59 V 1.072178 2.406958 60 V 1.072209 2.407118 61 V 1.093473 2.039156 62 V 1.110818 2.632602 63 V 1.129026 2.032552 64 V 1.209561 2.101102 65 V 1.209602 2.101135 66 V 1.247105 2.313043 67 V 1.247131 2.313174 68 V 1.308528 2.291370 69 V 1.308563 2.291388 70 V 1.310304 2.176779 71 V 1.421674 2.745348 72 V 1.421747 2.745402 73 V 1.498522 2.514556 74 V 1.662686 3.325410 75 V 1.744707 3.159480 76 V 1.744729 3.159544 77 V 1.802625 3.023617 78 V 1.802686 3.023636 79 V 1.847926 2.817940 80 V 1.847983 2.818006 81 V 1.913978 2.886412 82 V 1.932762 3.310339 83 V 1.932804 3.310421 84 V 1.989028 3.270355 85 V 2.148688 3.311174 86 V 2.148740 3.311219 87 V 2.299222 3.603850 88 V 2.325163 3.124090 89 V 2.330717 3.547969 90 V 2.330719 3.548014 91 V 2.347316 3.141246 92 V 2.347323 3.141233 93 V 2.356582 3.796424 94 V 2.376916 3.711626 95 V 2.376943 3.711639 96 V 2.441130 3.419811 97 V 2.472445 3.627352 98 V 2.496126 3.784088 99 V 2.496193 3.783934 100 V 2.598359 3.553893 101 V 2.598381 3.553932 102 V 2.711190 4.140361 103 V 2.711215 4.140368 104 V 2.735273 3.729320 105 V 2.900523 4.501444 106 V 2.900555 4.501380 107 V 2.901300 4.661165 108 V 3.113293 4.564018 109 V 3.148212 4.609168 110 V 3.148226 4.609153 111 V 3.152388 5.005767 112 V 3.442171 5.692410 113 V 3.442209 5.692558 114 V 3.565723 6.697151 115 V 3.629109 7.638165 116 V 3.629127 7.638163 117 V 4.020278 7.867666 118 V 4.166144 9.795184 119 V 4.166225 9.795160 120 V 4.312998 8.870436 Total kinetic energy from orbitals= 2.403797594396D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Borazine optimisation Storage needed: 43764 in NPA, 58119 in NBO ( 33553616 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.07585 0.01000 2 H 1 S Ryd( 2S) 0.00025 0.73747 3 H 1 px Ryd( 2p) 0.00035 2.87326 4 H 1 py Ryd( 2p) 0.00007 2.48949 5 H 1 pz Ryd( 2p) 0.00001 2.22599 6 H 2 S Val( 1S) 0.56573 0.16530 7 H 2 S Ryd( 2S) 0.00101 0.62898 8 H 2 px Ryd( 2p) 0.00047 2.88728 9 H 2 py Ryd( 2p) 0.00042 2.71615 10 H 2 pz Ryd( 2p) 0.00039 2.26811 11 H 3 S Val( 1S) 1.07586 0.01001 12 H 3 S Ryd( 2S) 0.00025 0.73748 13 H 3 px Ryd( 2p) 0.00001 2.40662 14 H 3 py Ryd( 2p) 0.00041 2.95614 15 H 3 pz Ryd( 2p) 0.00001 2.22600 16 H 4 S Val( 1S) 0.56574 0.16530 17 H 4 S Ryd( 2S) 0.00101 0.62896 18 H 4 px Ryd( 2p) 0.00050 2.99985 19 H 4 py Ryd( 2p) 0.00038 2.60360 20 H 4 pz Ryd( 2p) 0.00039 2.26812 21 H 5 S Val( 1S) 1.07585 0.00999 22 H 5 S Ryd( 2S) 0.00025 0.73748 23 H 5 px Ryd( 2p) 0.00027 2.76419 24 H 5 py Ryd( 2p) 0.00015 2.59854 25 H 5 pz Ryd( 2p) 0.00001 2.22598 26 H 6 S Val( 1S) 0.56574 0.16530 27 H 6 S Ryd( 2S) 0.00101 0.62900 28 H 6 px Ryd( 2p) 0.00035 2.51802 29 H 6 py Ryd( 2p) 0.00053 3.08546 30 H 6 pz Ryd( 2p) 0.00039 2.26811 31 B 7 S Cor( 1S) 1.99917 -6.65184 32 B 7 S Val( 2S) 0.62941 0.07001 33 B 7 S Ryd( 3S) 0.00092 0.77016 34 B 7 S Ryd( 4S) 0.00018 3.14039 35 B 7 px Val( 2p) 0.66083 0.19678 36 B 7 px Ryd( 3p) 0.00382 0.56090 37 B 7 py Val( 2p) 0.57824 0.19444 38 B 7 py Ryd( 3p) 0.00429 0.51021 39 B 7 pz Val( 2p) 0.37014 0.01427 40 B 7 pz Ryd( 3p) 0.00048 0.44324 41 B 7 dxy Ryd( 3d) 0.00141 2.23749 42 B 7 dxz Ryd( 3d) 0.00078 1.53328 43 B 7 dyz Ryd( 3d) 0.00096 1.55439 44 B 7 dx2y2 Ryd( 3d) 0.00186 2.04926 45 B 7 dz2 Ryd( 3d) 0.00050 1.90433 46 B 8 S Cor( 1S) 1.99917 -6.65183 47 B 8 S Val( 2S) 0.62938 0.07002 48 B 8 S Ryd( 3S) 0.00092 0.77017 49 B 8 S Ryd( 4S) 0.00018 3.14035 50 B 8 px Val( 2p) 0.48254 0.19172 51 B 8 px Ryd( 3p) 0.00484 0.45141 52 B 8 py Val( 2p) 0.75656 0.19950 53 B 8 py Ryd( 3p) 0.00327 0.61966 54 B 8 pz Val( 2p) 0.37017 0.01427 55 B 8 pz Ryd( 3p) 0.00048 0.44322 56 B 8 dxy Ryd( 3d) 0.00188 2.04098 57 B 8 dxz Ryd( 3d) 0.00117 1.57884 58 B 8 dyz Ryd( 3d) 0.00057 1.50884 59 B 8 dx2y2 Ryd( 3d) 0.00139 2.24584 60 B 8 dz2 Ryd( 3d) 0.00050 1.90432 61 B 9 S Cor( 1S) 1.99917 -6.65182 62 B 9 S Val( 2S) 0.62939 0.07003 63 B 9 S Ryd( 3S) 0.00092 0.77018 64 B 9 S Ryd( 4S) 0.00018 3.14026 65 B 9 px Val( 2p) 0.71524 0.19835 66 B 9 px Ryd( 3p) 0.00351 0.59424 67 B 9 py Val( 2p) 0.52387 0.19288 68 B 9 py Ryd( 3p) 0.00460 0.47677 69 B 9 pz Val( 2p) 0.37017 0.01427 70 B 9 pz Ryd( 3p) 0.00048 0.44325 71 B 9 dxy Ryd( 3d) 0.00162 2.15176 72 B 9 dxz Ryd( 3d) 0.00066 1.51945 73 B 9 dyz Ryd( 3d) 0.00108 1.56827 74 B 9 dx2y2 Ryd( 3d) 0.00165 2.13509 75 B 9 dz2 Ryd( 3d) 0.00050 1.90435 76 N 10 S Cor( 1S) 1.99943 -14.13063 77 N 10 S Val( 2S) 1.38325 -0.58957 78 N 10 S Ryd( 3S) 0.00034 1.59030 79 N 10 S Ryd( 4S) 0.00002 3.78989 80 N 10 px Val( 2p) 1.50463 -0.23264 81 N 10 px Ryd( 3p) 0.00215 1.26076 82 N 10 py Val( 2p) 1.58328 -0.27234 83 N 10 py Ryd( 3p) 0.00117 1.17470 84 N 10 pz Val( 2p) 1.62704 -0.22312 85 N 10 pz Ryd( 3p) 0.00006 0.82006 86 N 10 dxy Ryd( 3d) 0.00028 2.64355 87 N 10 dxz Ryd( 3d) 0.00007 1.95026 88 N 10 dyz Ryd( 3d) 0.00005 1.97703 89 N 10 dx2y2 Ryd( 3d) 0.00026 2.62957 90 N 10 dz2 Ryd( 3d) 0.00040 2.36137 91 N 11 S Cor( 1S) 1.99943 -14.13064 92 N 11 S Val( 2S) 1.38326 -0.58957 93 N 11 S Ryd( 3S) 0.00034 1.59053 94 N 11 S Ryd( 4S) 0.00002 3.78965 95 N 11 px Val( 2p) 1.60026 -0.28092 96 N 11 px Ryd( 3p) 0.00096 1.15615 97 N 11 py Val( 2p) 1.48764 -0.22405 98 N 11 py Ryd( 3p) 0.00236 1.27936 99 N 11 pz Val( 2p) 1.62705 -0.22312 100 N 11 pz Ryd( 3p) 0.00005 0.82007 101 N 11 dxy Ryd( 3d) 0.00016 2.55104 102 N 11 dxz Ryd( 3d) 0.00004 1.98282 103 N 11 dyz Ryd( 3d) 0.00007 1.94446 104 N 11 dx2y2 Ryd( 3d) 0.00038 2.72207 105 N 11 dz2 Ryd( 3d) 0.00040 2.36135 106 N 12 S Cor( 1S) 1.99943 -14.13063 107 N 12 S Val( 2S) 1.38324 -0.58957 108 N 12 S Ryd( 3S) 0.00034 1.59078 109 N 12 S Ryd( 4S) 0.00002 3.78946 110 N 12 px Val( 2p) 1.52698 -0.24392 111 N 12 px Ryd( 3p) 0.00187 1.23635 112 N 12 py Val( 2p) 1.56093 -0.26106 113 N 12 py Ryd( 3p) 0.00145 1.19917 114 N 12 pz Val( 2p) 1.62704 -0.22312 115 N 12 pz Ryd( 3p) 0.00005 0.82005 116 N 12 dxy Ryd( 3d) 0.00037 2.71508 117 N 12 dxz Ryd( 3d) 0.00006 1.95787 118 N 12 dyz Ryd( 3d) 0.00005 1.96943 119 N 12 dx2y2 Ryd( 3d) 0.00016 2.55804 120 N 12 dz2 Ryd( 3d) 0.00040 2.36138 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.07654 0.00000 1.07585 0.00069 1.07654 H 2 0.43198 0.00000 0.56573 0.00228 0.56802 H 3 -0.07655 0.00000 1.07586 0.00069 1.07655 H 4 0.43198 0.00000 0.56574 0.00228 0.56802 H 5 -0.07654 0.00000 1.07585 0.00069 1.07654 H 6 0.43198 0.00000 0.56574 0.00228 0.56802 B 7 0.74700 1.99917 2.23862 0.01520 4.25300 B 8 0.74696 1.99917 2.23866 0.01521 4.25304 B 9 0.74695 1.99917 2.23868 0.01521 4.25305 N 10 -1.10241 1.99943 6.09820 0.00478 8.10241 N 11 -1.10241 1.99943 6.09821 0.00478 8.10241 N 12 -1.10240 1.99943 6.09819 0.00478 8.10240 ======================================================================= * Total * 0.00000 11.99579 29.93532 0.06889 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93532 ( 99.7844% of 30) Natural Minimal Basis 41.93111 ( 99.8360% of 42) Natural Rydberg Basis 0.06889 ( 0.1640% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.08) H 2 1S( 0.57) H 3 1S( 1.08) H 4 1S( 0.57) H 5 1S( 1.08) H 6 1S( 0.57) B 7 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 8 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 9 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) N 10 [core]2S( 1.38)2p( 4.71) N 11 [core]2S( 1.38)2p( 4.71) N 12 [core]2S( 1.38)2p( 4.71) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 40.69826 1.30174 6 12 0 3 3 3 0.03 2(2) 1.90 40.69826 1.30174 6 12 0 3 3 3 0.03 3(1) 1.80 41.27976 0.72024 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28397 ( 97.613% of 30) ================== ============================ Total Lewis 41.27976 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67699 ( 1.612% of 42) Rydberg non-Lewis 0.04325 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72024 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98670) BD ( 1) H 1 - B 9 ( 54.03%) 0.7351* H 1 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0176 0.0077 0.0000 ( 45.97%) 0.6780* B 9 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.7241 -0.0247 -0.3156 0.0107 0.0000 0.0000 -0.0173 0.0000 0.0000 0.0161 -0.0098 2. (1.98495) BD ( 1) H 2 - N 12 ( 28.08%) 0.5299* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0238 -0.0175 0.0000 ( 71.92%) 0.8481* N 12 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7064 0.0105 0.5218 0.0078 0.0000 0.0000 0.0116 0.0000 0.0000 0.0036 -0.0119 3. (1.98670) BD ( 1) H 3 - B 8 ( 54.03%) 0.7351* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0022 -0.0191 0.0000 ( 45.97%) 0.6780* B 8 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.0887 0.0030 0.7849 -0.0267 0.0000 0.0000 -0.0053 0.0000 0.0000 -0.0230 -0.0098 4. (1.98495) BD ( 1) H 4 - N 10 ( 28.08%) 0.5299* H 4 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0271 0.0118 0.0000 ( 71.92%) 0.8481* N 10 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.8051 0.0120 -0.3510 -0.0052 0.0000 0.0000 0.0089 0.0000 0.0000 -0.0083 0.0119 5. (1.98670) BD ( 1) H 5 - B 7 ( 54.03%) 0.7351* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0154 0.0114 0.0000 ( 45.97%) 0.6780* B 7 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.6353 0.0216 -0.4693 0.0160 0.0000 0.0000 0.0226 0.0000 0.0000 0.0069 -0.0098 6. (1.98495) BD ( 1) H 6 - N 11 ( 28.08%) 0.5299* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0033 -0.0293 0.0000 ( 71.92%) 0.8481* N 11 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 -0.0987 -0.0015 0.8727 0.0130 0.0000 0.0000 0.0027 0.0000 0.0000 0.0119 0.0119 7. (1.98438) BD ( 1) B 7 - N 10 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0705 0.0408 -0.8226 -0.0410 0.0000 0.0000 0.0045 0.0000 0.0000 0.0450 0.0206 ( 76.47%) 0.8745* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.0272 0.0145 0.7832 -0.0065 0.0000 0.0000 0.0007 0.0000 0.0000 0.0072 0.0085 8. (1.82090) BD ( 2) B 7 - N 10 ( 11.79%) 0.3433* B 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0027 0.0613 0.0000 0.0000 ( 88.21%) 0.9392* N 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0040 -0.0023 0.0000 0.0000 9. (1.98438) BD ( 1) B 7 - N 11 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7656 -0.0272 0.3091 0.0510 0.0000 0.0000 0.0290 0.0000 0.0000 -0.0347 0.0206 ( 76.47%) 0.8745* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7406 -0.0019 -0.2563 0.0158 0.0000 0.0000 0.0046 0.0000 0.0000 -0.0056 0.0085 10. (1.98438) BD ( 1) B 8 - N 10 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.6506 -0.0578 -0.5084 0.0020 0.0000 0.0000 0.0445 0.0000 0.0000 0.0078 -0.0206 ( 76.47%) 0.8745* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.5923 -0.0146 0.5132 0.0063 0.0000 0.0000 0.0071 0.0000 0.0000 0.0012 -0.0085 11. (1.98438) BD ( 1) B 8 - N 12 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7476 -0.0559 0.3503 -0.0148 0.0001 0.0000 0.0367 0.0000 0.0000 -0.0264 0.0206 ( 76.47%) 0.8745* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6919 -0.0129 -0.3680 -0.0094 0.0000 0.0000 0.0059 0.0000 0.0000 -0.0042 0.0085 12. (1.82091) BD ( 2) B 8 - N 12 ( 11.79%) 0.3433* B 8 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.9976 -0.0315 0.0000 0.0518 -0.0330 0.0000 0.0000 ( 88.21%) 0.9392* N 12 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0040 -0.0023 0.0000 0.0000 13. (1.98438) BD ( 1) B 9 - N 11 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.6772 -0.0151 -0.4723 -0.0558 0.0000 0.0000 0.0412 0.0000 0.0000 0.0186 -0.0206 ( 76.47%) 0.8745* N 11 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6646 0.0017 0.4152 -0.0158 0.0000 0.0000 0.0065 0.0000 0.0000 0.0030 -0.0085 14. (1.82093) BD ( 2) B 9 - N 11 ( 11.79%) 0.3433* B 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0545 -0.0283 0.0000 0.0000 ( 88.21%) 0.9392* N 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0046 0.0000 0.0000 15. (1.98438) BD ( 1) B 9 - N 12 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.1150 -0.0306 -0.8176 -0.0491 0.0000 0.0000 0.0155 0.0000 0.0000 0.0425 0.0206 ( 76.47%) 0.8745* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.1484 -0.0127 0.7695 -0.0095 0.0000 0.0000 0.0025 0.0000 0.0000 0.0067 0.0085 16. (1.99917) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 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. (1.99917) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 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. (1.99917) CR ( 1) B 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99943) CR ( 1) N 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 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 20. (1.99943) CR ( 1) N 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99943) CR ( 1) N 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00026) RY*( 1) H 1 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0319 -0.0139 0.0000 23. (0.00001) RY*( 2) H 1 s( 0.13%)p99.99( 99.87%) 24. (0.00001) RY*( 3) H 1 s( 0.03%)p99.99( 99.97%) 25. (0.00001) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 26. (0.00102) RY*( 1) H 2 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0961 0.0711 0.0000 27. (0.00039) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 28. (0.00035) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 -0.5942 0.8043 0.0000 29. (0.00001) RY*( 4) H 2 s( 1.52%)p64.94( 98.48%) 30. (0.00025) RY*( 1) H 3 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0039 0.0345 0.0000 31. (0.00001) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 32. (0.00001) RY*( 3) H 3 s( 0.16%)p99.99( 99.84%) 33. (0.00001) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 34. (0.00102) RY*( 1) H 4 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1096 0.0477 0.0000 35. (0.00039) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 36. (0.00035) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.3996 0.9167 0.0000 37. (0.00001) RY*( 4) H 4 s( 1.52%)p64.92( 98.48%) 38. (0.00025) RY*( 1) H 5 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0279 -0.0206 0.0000 39. (0.00001) RY*( 2) H 5 s( 0.10%)p99.99( 99.90%) 40. (0.00001) RY*( 3) H 5 s( 0.06%)p99.99( 99.94%) 41. (0.00001) RY*( 4) H 5 s( 0.00%)p 1.00(100.00%) 42. (0.00102) RY*( 1) H 6 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0134 -0.1188 0.0000 43. (0.00039) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 44. (0.00035) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9937 0.1123 0.0000 45. (0.00001) RY*( 4) H 6 s( 1.52%)p64.95( 98.48%) 46. (0.00332) RY*( 1) B 7 s( 0.11%)p99.99( 80.12%)d99.99( 19.77%) 0.0000 -0.0053 0.0130 0.0299 0.0324 0.7195 0.0240 0.5310 0.0000 0.0000 0.4226 0.0000 0.0000 0.1299 -0.0479 47. (0.00272) RY*( 2) B 7 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 -0.0001 0.0001 0.0486 -0.5918 -0.0658 0.8018 0.0000 0.0000 0.0040 -0.0001 0.0001 -0.0128 0.0000 48. (0.00202) RY*( 3) B 7 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0476 0.0168 0.0000 -0.5859 0.8088 0.0000 0.0000 49. (0.00072) RY*( 4) B 7 s( 86.72%)p 0.03( 3.01%)d 0.12( 10.27%) 0.0000 0.0144 0.9311 0.0053 0.0239 -0.1376 0.0177 -0.1016 0.0000 0.0000 0.3048 0.0000 0.0000 0.0941 0.0306 50. (0.00042) RY*( 5) B 7 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0003 -0.0002 0.0343 0.0107 -0.0464 -0.0147 0.0000 0.0000 0.2935 0.0000 0.0000 -0.9540 0.0000 51. (0.00021) RY*( 6) B 7 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1353 0.9213 -0.0062 0.1090 -0.0046 0.0804 0.0000 0.0000 -0.3231 0.0000 0.0000 -0.0995 0.0136 52. (0.00012) RY*( 7) B 7 s( 0.00%)p 1.00( 63.30%)d 0.58( 36.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7956 0.0000 0.4983 0.3445 0.0000 0.0000 53. (0.00000) RY*( 8) B 7 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 54. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 36.82%)d 1.72( 63.18%) 55. (0.00001) RY*(10) B 7 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 56. (0.00332) RY*( 1) B 8 s( 0.11%)p99.99( 80.12%)d99.99( 19.77%) 0.0000 -0.0053 0.0132 0.0299 0.0045 0.1008 -0.0401 -0.8885 0.0000 0.0000 -0.0987 0.0000 0.0000 -0.4309 -0.0479 57. (0.00272) RY*( 2) B 8 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0813 0.9902 -0.0092 0.1123 0.0000 0.0000 -0.0130 0.0000 0.0000 0.0032 0.0000 58. (0.00202) RY*( 3) B 8 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0161 -0.0001 0.9934 0.1030 0.0000 0.0000 59. (0.00072) RY*( 4) B 8 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0055 0.0033 -0.0192 -0.0295 0.1700 0.0000 0.0001 -0.0713 0.0000 0.0000 -0.3108 0.0306 60. (0.00042) RY*( 5) B 8 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0001 0.0000 0.0573 0.0180 0.0065 0.0021 0.0000 0.0000 0.9730 0.0001 0.0000 -0.2228 0.0000 61. (0.00021) RY*( 6) B 8 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1350 0.9214 -0.0009 0.0152 0.0077 -0.1345 0.0000 -0.0004 0.0755 0.0000 0.0001 0.3295 0.0137 62. (0.00012) RY*( 7) B 8 s( 0.00%)p 1.00( 63.29%)d 0.58( 36.71%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 -0.0001 0.0025 0.7955 0.0000 0.0499 -0.6038 0.0001 0.0000 63. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 36.83%)d 1.71( 63.17%) 64. (0.00000) RY*( 9) B 8 s( 26.30%)p 0.57( 14.96%)d 2.23( 58.74%) 65. (0.00001) RY*(10) B 8 s( 0.18%)p 1.43( 0.25%)d99.99( 99.57%) 66. (0.00332) RY*( 1) B 9 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0299 -0.0369 -0.8198 0.0161 0.3569 0.0000 0.0000 -0.3239 0.0000 0.0001 0.3010 -0.0479 67. (0.00272) RY*( 2) B 9 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0327 0.3978 -0.0750 0.9137 0.0000 -0.0001 -0.0093 0.0000 0.0000 -0.0098 0.0000 68. (0.00202) RY*( 3) B 9 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0476 -0.0158 0.0000 0.4075 0.9118 0.0000 0.0000 69. (0.00072) RY*( 4) B 9 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 -0.0272 0.1571 0.0119 -0.0684 0.0000 0.0000 -0.2335 0.0000 0.0000 0.2171 0.0306 70. (0.00042) RY*( 5) B 9 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0001 -0.0001 -0.0230 -0.0072 -0.0528 -0.0167 0.0000 0.0000 -0.6795 0.0000 0.0000 -0.7312 -0.0001 71. (0.00021) RY*( 6) B 9 s( 86.73%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 0.0071 -0.1241 -0.0031 0.0541 0.0000 -0.0002 0.2475 0.0001 0.0000 -0.2301 0.0135 72. (0.00012) RY*( 7) B 9 s( 0.00%)p 1.00( 63.33%)d 0.58( 36.67%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0001 0.0026 0.7958 0.0000 -0.5477 0.2584 0.0000 0.0000 73. (0.00000) RY*( 8) B 9 s( 26.29%)p 0.57( 14.99%)d 2.23( 58.72%) 74. (0.00000) RY*( 9) B 9 s( 0.00%)p 1.00( 36.80%)d 1.72( 63.20%) 75. (0.00001) RY*(10) B 9 s( 0.18%)p 1.23( 0.23%)d99.99( 99.59%) 76. (0.00156) RY*( 1) N 10 s( 0.72%)p99.99( 92.49%)d 9.49( 6.80%) 0.0000 -0.0249 0.0788 -0.0182 -0.0036 -0.8815 0.0016 0.3844 0.0000 0.0000 0.1910 0.0000 0.0000 -0.1775 -0.0002 77. (0.00095) RY*( 2) N 10 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0001 0.0000 -0.0004 -0.3977 -0.0009 -0.9123 0.0000 0.0000 0.0666 0.0000 0.0000 0.0716 0.0000 78. (0.00010) RY*( 3) N 10 s( 81.15%)p 0.00( 0.12%)d 0.23( 18.73%) 0.0000 -0.0044 0.8799 0.1928 -0.0046 -0.0313 0.0020 0.0137 0.0000 0.0000 -0.2777 0.0000 0.0000 0.2583 -0.2085 79. (0.00009) RY*( 4) N 10 s( 0.00%)p 1.00( 58.15%)d 0.72( 41.85%) 80. (0.00004) RY*( 5) N 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 81. (0.00003) RY*( 6) N 10 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 82. (0.00002) RY*( 7) N 10 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 83. (0.00000) RY*( 8) N 10 s( 0.00%)p 1.00( 41.85%)d 1.39( 58.15%) 84. (0.00001) RY*( 9) N 10 s( 13.26%)p 0.54( 7.22%)d 6.00( 79.52%) 85. (0.00001) RY*(10) N 10 s( 5.28%)p 0.01( 0.03%)d17.94( 94.69%) 86. (0.00156) RY*( 1) N 11 s( 0.72%)p99.99( 92.49%)d 9.48( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 0.0004 0.1079 -0.0039 -0.9556 0.0000 0.0000 0.0582 0.0000 0.0000 0.2541 -0.0002 87. (0.00095) RY*( 2) N 11 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0001 -0.0001 0.0009 0.9889 0.0001 0.1117 0.0000 0.0000 -0.0953 0.0000 0.0000 0.0219 0.0000 88. (0.00010) RY*( 3) N 11 s( 81.13%)p 0.00( 0.12%)d 0.23( 18.75%) 0.0000 -0.0044 0.8799 0.1927 0.0006 0.0038 -0.0050 -0.0340 0.0000 0.0000 -0.0851 0.0000 0.0000 -0.3697 -0.2087 89. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.07%)d 0.72( 41.93%) 90. (0.00004) RY*( 5) N 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 91. (0.00003) RY*( 6) N 11 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 92. (0.00002) RY*( 7) N 11 s( 99.24%)p 0.00( 0.01%)d 0.01( 0.75%) 93. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.93%)d 1.39( 58.07%) 94. (0.00001) RY*( 9) N 11 s( 13.67%)p 0.53( 7.31%)d 5.78( 79.03%) 95. (0.00001) RY*(10) N 11 s( 5.32%)p 0.01( 0.04%)d17.78( 94.64%) 96. (0.00156) RY*( 1) N 12 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0031 0.7736 0.0023 0.5713 0.0000 0.0000 -0.2491 0.0000 0.0000 -0.0766 -0.0002 97. (0.00095) RY*( 2) N 12 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0002 -0.0001 0.0006 0.5912 -0.0008 -0.8006 0.0000 0.0000 -0.0287 0.0000 0.0000 0.0935 0.0000 98. (0.00010) RY*( 3) N 12 s( 81.16%)p 0.00( 0.12%)d 0.23( 18.73%) 0.0000 -0.0044 0.8800 0.1928 0.0041 0.0274 0.0030 0.0203 0.0000 0.0000 0.3625 0.0000 0.0000 0.1114 -0.2085 99. (0.00009) RY*( 4) N 12 s( 0.00%)p 1.00( 58.11%)d 0.72( 41.89%) 100. (0.00004) RY*( 5) N 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 101. (0.00003) RY*( 6) N 12 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 102. (0.00002) RY*( 7) N 12 s( 99.68%)p 0.00( 0.10%)d 0.00( 0.22%) 103. (0.00000) RY*( 8) N 12 s( 0.00%)p 1.00( 41.89%)d 1.39( 58.11%) 104. (0.00001) RY*( 9) N 12 s( 13.29%)p 0.54( 7.23%)d 5.98( 79.48%) 105. (0.00001) RY*(10) N 12 s( 5.23%)p 0.01( 0.03%)d18.10( 94.73%) 106. (0.00614) BD*( 1) H 1 - B 9 ( 45.97%) 0.6780* H 1 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0176 -0.0077 0.0000 ( 54.03%) -0.7351* B 9 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.7241 0.0247 0.3156 -0.0107 0.0000 0.0000 0.0173 0.0000 0.0000 -0.0161 0.0098 107. (0.01234) BD*( 1) H 2 - N 12 ( 71.92%) 0.8481* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0238 -0.0175 0.0000 ( 28.08%) -0.5299* N 12 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7064 0.0105 0.5218 0.0078 0.0000 0.0000 0.0116 0.0000 0.0000 0.0036 -0.0119 108. (0.00614) BD*( 1) H 3 - B 8 ( 45.97%) 0.6780* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0022 0.0191 0.0000 ( 54.03%) -0.7351* B 8 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.0887 -0.0030 -0.7849 0.0267 0.0000 0.0000 0.0053 0.0000 0.0000 0.0230 0.0098 109. (0.01234) BD*( 1) H 4 - N 10 ( 71.92%) 0.8481* H 4 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0271 0.0118 0.0000 ( 28.08%) -0.5299* N 10 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.8051 0.0120 -0.3510 -0.0052 0.0000 0.0000 0.0089 0.0000 0.0000 -0.0083 0.0119 110. (0.00614) BD*( 1) H 5 - B 7 ( 45.97%) 0.6780* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0154 -0.0114 0.0000 ( 54.03%) -0.7351* B 7 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.6353 -0.0216 0.4693 -0.0160 0.0000 0.0000 -0.0226 0.0000 0.0000 -0.0069 0.0098 111. (0.01234) BD*( 1) H 6 - N 11 ( 71.92%) 0.8481* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0033 -0.0293 0.0000 ( 28.08%) -0.5299* N 11 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 -0.0987 -0.0015 0.8727 0.0130 0.0000 0.0000 0.0027 0.0000 0.0000 0.0119 0.0119 112. (0.01539) BD*( 1) B 7 - N 10 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0705 0.0408 -0.8226 -0.0410 0.0000 0.0000 0.0045 0.0000 0.0000 0.0450 0.0206 ( 23.53%) -0.4851* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.0272 0.0145 0.7832 -0.0065 0.0000 0.0000 0.0007 0.0000 0.0000 0.0072 0.0085 113. (0.17640) BD*( 2) B 7 - N 10 ( 88.21%) 0.9392* B 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0027 0.0613 0.0000 0.0000 ( 11.79%) -0.3433* N 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0040 -0.0023 0.0000 0.0000 114. (0.01539) BD*( 1) B 7 - N 11 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7656 -0.0272 0.3091 0.0510 0.0000 0.0000 0.0290 0.0000 0.0000 -0.0347 0.0206 ( 23.53%) -0.4851* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7406 -0.0019 -0.2563 0.0158 0.0000 0.0000 0.0046 0.0000 0.0000 -0.0056 0.0085 115. (0.01539) BD*( 1) B 8 - N 10 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.6506 -0.0578 -0.5084 0.0020 0.0000 0.0000 0.0445 0.0000 0.0000 0.0078 -0.0206 ( 23.53%) -0.4851* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.5923 -0.0146 0.5132 0.0063 0.0000 0.0000 0.0071 0.0000 0.0000 0.0012 -0.0085 116. (0.01539) BD*( 1) B 8 - N 12 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7476 -0.0559 0.3503 -0.0148 0.0001 0.0000 0.0367 0.0000 0.0000 -0.0264 0.0206 ( 23.53%) -0.4851* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6919 -0.0129 -0.3680 -0.0094 0.0000 0.0000 0.0059 0.0000 0.0000 -0.0042 0.0085 117. (0.17642) BD*( 2) B 8 - N 12 ( 88.21%) 0.9392* B 8 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.9976 -0.0315 0.0000 0.0518 -0.0330 0.0000 0.0000 ( 11.79%) -0.3433* N 12 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0040 -0.0023 0.0000 0.0000 118. (0.01539) BD*( 1) B 9 - N 11 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.6772 -0.0151 -0.4723 -0.0558 0.0000 0.0000 0.0412 0.0000 0.0000 0.0186 -0.0206 ( 23.53%) -0.4851* N 11 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6646 0.0017 0.4152 -0.0158 0.0000 0.0000 0.0065 0.0000 0.0000 0.0030 -0.0085 119. (0.17641) BD*( 2) B 9 - N 11 ( 88.21%) 0.9392* B 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0545 -0.0283 0.0000 0.0000 ( 11.79%) -0.3433* N 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0046 0.0000 0.0000 120. (0.01539) BD*( 1) B 9 - N 12 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.1150 -0.0306 -0.8176 -0.0491 0.0000 0.0000 0.0155 0.0000 0.0000 0.0425 0.0206 ( 23.53%) -0.4851* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.1484 -0.0127 0.7695 -0.0095 0.0000 0.0000 0.0025 0.0000 0.0000 0.0067 0.0085 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 ======================================================================================== 7. BD ( 1) B 7 - N 10 90.0 95.0 90.0 97.3 2.3 90.0 270.9 4.1 8. BD ( 2) B 7 - N 10 90.0 95.0 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) B 7 - N 11 90.0 337.9 90.0 335.6 2.3 90.0 162.0 4.1 10. BD ( 1) B 8 - N 10 90.0 217.9 90.0 215.6 2.3 90.0 42.0 4.1 11. BD ( 1) B 8 - N 12 90.0 335.0 90.0 337.3 2.3 90.0 150.9 4.1 12. BD ( 2) B 8 - N 12 90.0 335.0 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) B 9 - N 11 90.0 215.0 90.0 217.3 2.3 90.0 30.9 4.1 14. BD ( 2) B 9 - N 11 90.0 215.0 0.0 0.0 90.0 0.0 0.0 90.0 15. BD ( 1) B 9 - N 12 90.0 97.9 90.0 95.6 2.3 90.0 282.0 4.1 113. BD*( 2) B 7 - N 10 90.0 95.0 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) B 8 - N 12 90.0 335.0 0.0 0.0 90.0 0.0 0.0 90.0 119. BD*( 2) B 9 - N 11 90.0 215.0 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - B 9 / 86. RY*( 1) N 11 0.70 1.88 0.032 1. BD ( 1) H 1 - B 9 / 96. RY*( 1) N 12 0.70 1.88 0.032 1. BD ( 1) H 1 - B 9 /114. BD*( 1) B 7 - N 11 3.38 0.91 0.050 1. BD ( 1) H 1 - B 9 /116. BD*( 1) B 8 - N 12 3.38 0.91 0.050 2. BD ( 1) H 2 - N 12 / 56. RY*( 1) B 8 0.90 1.53 0.033 2. BD ( 1) H 2 - N 12 / 66. RY*( 1) B 9 0.90 1.53 0.033 2. BD ( 1) H 2 - N 12 /115. BD*( 1) B 8 - N 10 1.83 1.12 0.040 2. BD ( 1) H 2 - N 12 /116. BD*( 1) B 8 - N 12 1.12 1.12 0.032 2. BD ( 1) H 2 - N 12 /118. BD*( 1) B 9 - N 11 1.83 1.12 0.040 2. BD ( 1) H 2 - N 12 /120. BD*( 1) B 9 - N 12 1.12 1.12 0.032 3. BD ( 1) H 3 - B 8 / 76. RY*( 1) N 10 0.70 1.88 0.032 3. BD ( 1) H 3 - B 8 / 96. RY*( 1) N 12 0.70 1.88 0.032 3. BD ( 1) H 3 - B 8 /112. BD*( 1) B 7 - N 10 3.38 0.91 0.050 3. BD ( 1) H 3 - B 8 /120. BD*( 1) B 9 - N 12 3.38 0.91 0.050 4. BD ( 1) H 4 - N 10 / 46. RY*( 1) B 7 0.90 1.53 0.033 4. BD ( 1) H 4 - N 10 / 56. RY*( 1) B 8 0.90 1.53 0.033 4. BD ( 1) H 4 - N 10 /112. BD*( 1) B 7 - N 10 1.12 1.12 0.032 4. BD ( 1) H 4 - N 10 /114. BD*( 1) B 7 - N 11 1.83 1.12 0.040 4. BD ( 1) H 4 - N 10 /115. BD*( 1) B 8 - N 10 1.12 1.12 0.032 4. BD ( 1) H 4 - N 10 /116. BD*( 1) B 8 - N 12 1.83 1.12 0.040 5. BD ( 1) H 5 - B 7 / 76. RY*( 1) N 10 0.70 1.88 0.032 5. BD ( 1) H 5 - B 7 / 86. RY*( 1) N 11 0.70 1.88 0.032 5. BD ( 1) H 5 - B 7 /115. BD*( 1) B 8 - N 10 3.38 0.91 0.050 5. BD ( 1) H 5 - B 7 /118. BD*( 1) B 9 - N 11 3.38 0.91 0.050 6. BD ( 1) H 6 - N 11 / 46. RY*( 1) B 7 0.90 1.53 0.033 6. BD ( 1) H 6 - N 11 / 66. RY*( 1) B 9 0.90 1.53 0.033 6. BD ( 1) H 6 - N 11 /112. BD*( 1) B 7 - N 10 1.83 1.12 0.040 6. BD ( 1) H 6 - N 11 /114. BD*( 1) B 7 - N 11 1.12 1.12 0.032 6. BD ( 1) H 6 - N 11 /118. BD*( 1) B 9 - N 11 1.12 1.12 0.032 6. BD ( 1) H 6 - N 11 /120. BD*( 1) B 9 - N 12 1.83 1.12 0.040 7. BD ( 1) B 7 - N 10 / 57. RY*( 2) B 8 1.29 1.11 0.034 7. BD ( 1) B 7 - N 10 /108. BD*( 1) H 3 - B 8 1.52 1.20 0.038 7. BD ( 1) B 7 - N 10 /109. BD*( 1) H 4 - N 10 1.65 1.18 0.039 7. BD ( 1) B 7 - N 10 /111. BD*( 1) H 6 - N 11 1.89 1.18 0.042 7. BD ( 1) B 7 - N 10 /115. BD*( 1) B 8 - N 10 5.00 1.19 0.069 7. BD ( 1) B 7 - N 10 /116. BD*( 1) B 8 - N 12 0.63 1.19 0.025 8. BD ( 2) B 7 - N 10 / 35. RY*( 2) H 4 0.74 2.54 0.040 8. BD ( 2) B 7 - N 10 / 58. RY*( 3) B 8 0.95 1.85 0.039 8. BD ( 2) B 7 - N 10 / 62. RY*( 7) B 8 1.18 1.08 0.033 8. BD ( 2) B 7 - N 10 /113. BD*( 2) B 7 - N 10 0.72 0.33 0.014 8. BD ( 2) B 7 - N 10 /117. BD*( 2) B 8 - N 12 37.57 0.33 0.100 9. BD ( 1) B 7 - N 11 / 67. RY*( 2) B 9 1.29 1.11 0.034 9. BD ( 1) B 7 - N 11 /106. BD*( 1) H 1 - B 9 1.52 1.20 0.038 9. BD ( 1) B 7 - N 11 /109. BD*( 1) H 4 - N 10 1.89 1.18 0.042 9. BD ( 1) B 7 - N 11 /111. BD*( 1) H 6 - N 11 1.64 1.18 0.039 9. BD ( 1) B 7 - N 11 /118. BD*( 1) B 9 - N 11 5.00 1.19 0.069 9. BD ( 1) B 7 - N 11 /120. BD*( 1) B 9 - N 12 0.63 1.19 0.025 10. BD ( 1) B 8 - N 10 / 47. RY*( 2) B 7 1.29 1.11 0.034 10. BD ( 1) B 8 - N 10 /107. BD*( 1) H 2 - N 12 1.89 1.18 0.042 10. BD ( 1) B 8 - N 10 /109. BD*( 1) H 4 - N 10 1.64 1.18 0.039 10. BD ( 1) B 8 - N 10 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 10. BD ( 1) B 8 - N 10 /112. BD*( 1) B 7 - N 10 5.00 1.19 0.069 10. BD ( 1) B 8 - N 10 /114. BD*( 1) B 7 - N 11 0.64 1.19 0.025 11. BD ( 1) B 8 - N 12 / 67. RY*( 2) B 9 1.29 1.11 0.034 11. BD ( 1) B 8 - N 12 /106. BD*( 1) H 1 - B 9 1.52 1.20 0.038 11. BD ( 1) B 8 - N 12 /107. BD*( 1) H 2 - N 12 1.64 1.18 0.039 11. BD ( 1) B 8 - N 12 /109. BD*( 1) H 4 - N 10 1.89 1.18 0.042 11. BD ( 1) B 8 - N 12 /118. BD*( 1) B 9 - N 11 0.63 1.19 0.025 11. BD ( 1) B 8 - N 12 /120. BD*( 1) B 9 - N 12 5.00 1.19 0.069 12. BD ( 2) B 8 - N 12 / 27. RY*( 2) H 2 0.74 2.54 0.040 12. BD ( 2) B 8 - N 12 / 68. RY*( 3) B 9 0.95 1.85 0.039 12. BD ( 2) B 8 - N 12 / 72. RY*( 7) B 9 1.18 1.08 0.033 12. BD ( 2) B 8 - N 12 /117. BD*( 2) B 8 - N 12 0.72 0.33 0.014 12. BD ( 2) B 8 - N 12 /119. BD*( 2) B 9 - N 11 37.57 0.33 0.100 13. BD ( 1) B 9 - N 11 / 47. RY*( 2) B 7 1.29 1.11 0.034 13. BD ( 1) B 9 - N 11 /107. BD*( 1) H 2 - N 12 1.89 1.18 0.042 13. BD ( 1) B 9 - N 11 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 13. BD ( 1) B 9 - N 11 /111. BD*( 1) H 6 - N 11 1.65 1.18 0.039 13. BD ( 1) B 9 - N 11 /112. BD*( 1) B 7 - N 10 0.63 1.19 0.025 13. BD ( 1) B 9 - N 11 /114. BD*( 1) B 7 - N 11 5.00 1.19 0.069 14. BD ( 2) B 9 - N 11 / 43. RY*( 2) H 6 0.74 2.54 0.040 14. BD ( 2) B 9 - N 11 / 48. RY*( 3) B 7 0.95 1.85 0.039 14. BD ( 2) B 9 - N 11 / 52. RY*( 7) B 7 1.18 1.08 0.033 14. BD ( 2) B 9 - N 11 /113. BD*( 2) B 7 - N 10 37.56 0.33 0.100 14. BD ( 2) B 9 - N 11 /119. BD*( 2) B 9 - N 11 0.72 0.33 0.014 15. BD ( 1) B 9 - N 12 / 57. RY*( 2) B 8 1.29 1.11 0.034 15. BD ( 1) B 9 - N 12 /107. BD*( 1) H 2 - N 12 1.65 1.18 0.039 15. BD ( 1) B 9 - N 12 /108. BD*( 1) H 3 - B 8 1.52 1.20 0.038 15. BD ( 1) B 9 - N 12 /111. BD*( 1) H 6 - N 11 1.89 1.18 0.042 15. BD ( 1) B 9 - N 12 /115. BD*( 1) B 8 - N 10 0.63 1.19 0.025 15. BD ( 1) B 9 - N 12 /116. BD*( 1) B 8 - N 12 5.00 1.19 0.069 16. CR ( 1) B 7 /109. BD*( 1) H 4 - N 10 0.95 7.14 0.074 16. CR ( 1) B 7 /111. BD*( 1) H 6 - N 11 0.94 7.14 0.074 16. CR ( 1) B 7 /115. BD*( 1) B 8 - N 10 2.03 7.16 0.108 16. CR ( 1) B 7 /118. BD*( 1) B 9 - N 11 2.03 7.16 0.108 17. CR ( 1) B 8 /107. BD*( 1) H 2 - N 12 0.94 7.14 0.074 17. CR ( 1) B 8 /109. BD*( 1) H 4 - N 10 0.94 7.14 0.074 17. CR ( 1) B 8 /112. BD*( 1) B 7 - N 10 2.03 7.16 0.108 17. CR ( 1) B 8 /120. BD*( 1) B 9 - N 12 2.03 7.16 0.108 18. CR ( 1) B 9 /107. BD*( 1) H 2 - N 12 0.94 7.14 0.074 18. CR ( 1) B 9 /111. BD*( 1) H 6 - N 11 0.94 7.14 0.074 18. CR ( 1) B 9 /114. BD*( 1) B 7 - N 11 2.03 7.16 0.108 18. CR ( 1) B 9 /116. BD*( 1) B 8 - N 12 2.03 7.16 0.108 19. CR ( 1) N 10 / 47. RY*( 2) B 7 1.82 14.56 0.145 19. CR ( 1) N 10 / 57. RY*( 2) B 8 1.82 14.56 0.145 19. CR ( 1) N 10 /112. BD*( 1) B 7 - N 10 0.75 14.64 0.094 19. CR ( 1) N 10 /115. BD*( 1) B 8 - N 10 0.75 14.64 0.094 20. CR ( 1) N 11 / 47. RY*( 2) B 7 1.82 14.56 0.145 20. CR ( 1) N 11 / 67. RY*( 2) B 9 1.82 14.56 0.145 20. CR ( 1) N 11 /114. BD*( 1) B 7 - N 11 0.75 14.64 0.094 20. CR ( 1) N 11 /118. BD*( 1) B 9 - N 11 0.75 14.64 0.094 21. CR ( 1) N 12 / 57. RY*( 2) B 8 1.82 14.56 0.145 21. CR ( 1) N 12 / 67. RY*( 2) B 9 1.82 14.56 0.145 21. CR ( 1) N 12 /116. BD*( 1) B 8 - N 12 0.75 14.64 0.094 21. CR ( 1) N 12 /120. BD*( 1) B 9 - N 12 0.75 14.64 0.094 113. BD*( 2) B 7 - N 10 / 48. RY*( 3) B 7 0.52 1.51 0.084 113. BD*( 2) B 7 - N 10 / 52. RY*( 7) B 7 1.60 0.75 0.104 117. BD*( 2) B 8 - N 12 / 58. RY*( 3) B 8 0.52 1.51 0.084 117. BD*( 2) B 8 - N 12 / 62. RY*( 7) B 8 1.60 0.75 0.104 119. BD*( 2) B 9 - N 11 / 68. RY*( 3) B 9 0.52 1.51 0.084 119. BD*( 2) B 9 - N 11 / 72. RY*( 7) B 9 1.61 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) H 1 - B 9 1.98670 -0.40394 114(v),116(v),86(v),96(v) 2. BD ( 1) H 2 - N 12 1.98495 -0.61482 115(v),118(v),116(g),120(g) 56(v),66(v) 3. BD ( 1) H 3 - B 8 1.98670 -0.40392 120(v),112(v),76(v),96(v) 4. BD ( 1) H 4 - N 10 1.98495 -0.61483 116(v),114(v),112(g),115(g) 46(v),56(v) 5. BD ( 1) H 5 - B 7 1.98670 -0.40394 115(v),118(v),76(v),86(v) 6. BD ( 1) H 6 - N 11 1.98495 -0.61480 120(v),112(v),118(g),114(g) 46(v),66(v) 7. BD ( 1) B 7 - N 10 1.98438 -0.68871 115(g),111(v),109(g),108(v) 57(v),116(v) 8. BD ( 2) B 7 - N 10 1.82090 -0.27139 117(v),62(v),58(v),35(v) 113(g) 9. BD ( 1) B 7 - N 11 1.98438 -0.68868 118(g),109(v),111(g),106(v) 67(v),120(v) 10. BD ( 1) B 8 - N 10 1.98438 -0.68869 112(g),107(v),109(g),110(v) 47(v),114(v) 11. BD ( 1) B 8 - N 12 1.98438 -0.68871 120(g),109(v),107(g),106(v) 67(v),118(v) 12. BD ( 2) B 8 - N 12 1.82091 -0.27139 119(v),72(v),68(v),27(v) 117(g) 13. BD ( 1) B 9 - N 11 1.98438 -0.68873 114(g),107(v),111(g),110(v) 47(v),112(v) 14. BD ( 2) B 9 - N 11 1.82093 -0.27140 113(v),52(v),48(v),43(v) 119(g) 15. BD ( 1) B 9 - N 12 1.98438 -0.68871 116(g),111(v),107(g),108(v) 57(v),115(v) 16. CR ( 1) B 7 1.99917 -6.65247 115(v),118(v),109(v),111(v) 17. CR ( 1) B 8 1.99917 -6.65246 120(v),112(v),107(v),109(v) 18. CR ( 1) B 9 1.99917 -6.65245 114(v),116(v),107(v),111(v) 19. CR ( 1) N 10 1.99943 -14.13096 47(v),57(v),112(g),115(g) 20. CR ( 1) N 11 1.99943 -14.13097 67(v),47(v),118(g),114(g) 21. CR ( 1) N 12 1.99943 -14.13097 67(v),57(v),120(g),116(g) 22. RY*( 1) H 1 0.00026 0.73512 23. RY*( 2) H 1 0.00001 2.87304 24. RY*( 3) H 1 0.00001 2.48937 25. RY*( 4) H 1 0.00001 2.22599 26. RY*( 1) H 2 0.00102 0.69908 27. RY*( 2) H 2 0.00039 2.26811 28. RY*( 3) H 2 0.00035 2.51064 29. RY*( 4) H 2 0.00001 3.01244 30. RY*( 1) H 3 0.00025 0.73513 31. RY*( 2) H 3 0.00001 2.40661 32. RY*( 3) H 3 0.00001 2.95582 33. RY*( 4) H 3 0.00001 2.22600 34. RY*( 1) H 4 0.00102 0.69909 35. RY*( 2) H 4 0.00039 2.26812 36. RY*( 3) H 4 0.00035 2.51063 37. RY*( 4) H 4 0.00001 3.01243 38. RY*( 1) H 5 0.00025 0.73513 39. RY*( 2) H 5 0.00001 2.76407 40. RY*( 3) H 5 0.00001 2.59831 41. RY*( 4) H 5 0.00001 2.22598 42. RY*( 1) H 6 0.00102 0.69910 43. RY*( 2) H 6 0.00039 2.26811 44. RY*( 3) H 6 0.00035 2.51068 45. RY*( 4) H 6 0.00001 3.01245 46. RY*( 1) B 7 0.00332 0.91843 47. RY*( 2) B 7 0.00272 0.42621 48. RY*( 3) B 7 0.00202 1.57566 49. RY*( 4) B 7 0.00072 0.92314 50. RY*( 5) B 7 0.00042 2.00894 51. RY*( 6) B 7 0.00021 2.77992 52. RY*( 7) B 7 0.00012 0.80995 53. RY*( 8) B 7 0.00000 2.16681 54. RY*( 9) B 7 0.00000 1.14472 55. RY*( 10) B 7 0.00001 1.89131 56. RY*( 1) B 8 0.00332 0.91836 57. RY*( 2) B 8 0.00272 0.42622 58. RY*( 3) B 8 0.00202 1.57574 59. RY*( 4) B 8 0.00072 0.92283 60. RY*( 5) B 8 0.00042 2.00896 61. RY*( 6) B 8 0.00021 2.78033 62. RY*( 7) B 8 0.00012 0.81004 63. RY*( 8) B 8 0.00000 1.14454 64. RY*( 9) B 8 0.00000 2.16876 65. RY*( 10) B 8 0.00001 1.88929 66. RY*( 1) B 9 0.00332 0.91848 67. RY*( 2) B 9 0.00272 0.42621 68. RY*( 3) B 9 0.00202 1.57573 69. RY*( 4) B 9 0.00072 0.92291 70. RY*( 5) B 9 0.00042 2.00899 71. RY*( 6) B 9 0.00021 2.78025 72. RY*( 7) B 9 0.00012 0.80967 73. RY*( 8) B 9 0.00000 2.16665 74. RY*( 9) B 9 0.00000 1.14499 75. RY*( 10) B 9 0.00001 1.89118 76. RY*( 1) N 10 0.00156 1.47219 77. RY*( 2) N 10 0.00095 1.19034 78. RY*( 3) N 10 0.00010 2.12649 79. RY*( 4) N 10 0.00009 1.25224 80. RY*( 5) N 10 0.00004 1.98325 81. RY*( 6) N 10 0.00003 2.50500 82. RY*( 7) N 10 0.00002 3.44059 83. RY*( 8) N 10 0.00000 1.51176 84. RY*( 9) N 10 0.00001 2.49229 85. RY*( 10) N 10 0.00001 2.22172 86. RY*( 1) N 11 0.00156 1.47211 87. RY*( 2) N 11 0.00095 1.19042 88. RY*( 3) N 11 0.00010 2.12662 89. RY*( 4) N 11 0.00009 1.25305 90. RY*( 5) N 11 0.00004 1.98328 91. RY*( 6) N 11 0.00003 2.50492 92. RY*( 7) N 11 0.00002 3.50417 93. RY*( 8) N 11 0.00000 1.51091 94. RY*( 9) N 11 0.00001 2.42953 95. RY*( 10) N 11 0.00001 2.22084 96. RY*( 1) N 12 0.00156 1.47220 97. RY*( 2) N 12 0.00095 1.19036 98. RY*( 3) N 12 0.00010 2.12687 99. RY*( 4) N 12 0.00009 1.25269 100. RY*( 5) N 12 0.00004 1.98327 101. RY*( 6) N 12 0.00003 2.50499 102. RY*( 7) N 12 0.00002 3.44332 103. RY*( 8) N 12 0.00000 1.51129 104. RY*( 9) N 12 0.00001 2.48824 105. RY*( 10) N 12 0.00001 2.22274 106. BD*( 1) H 1 - B 9 0.00614 0.50975 107. BD*( 1) H 2 - N 12 0.01234 0.49141 108. BD*( 1) H 3 - B 8 0.00614 0.50975 109. BD*( 1) H 4 - N 10 0.01234 0.49143 110. BD*( 1) H 5 - B 7 0.00614 0.50973 111. BD*( 1) H 6 - N 11 0.01234 0.49142 112. BD*( 1) B 7 - N 10 0.01539 0.50523 113. BD*( 2) B 7 - N 10 0.17640 0.06323 119(v),117(v),52(g),48(g) 114. BD*( 1) B 7 - N 11 0.01539 0.50516 115. BD*( 1) B 8 - N 10 0.01539 0.50519 116. BD*( 1) B 8 - N 12 0.01539 0.50520 117. BD*( 2) B 8 - N 12 0.17642 0.06322 119(v),113(v),62(g),58(g) 118. BD*( 1) B 9 - N 11 0.01539 0.50525 119. BD*( 2) B 9 - N 11 0.17641 0.06322 113(v),117(v),72(g),68(g) 120. BD*( 1) B 9 - N 12 0.01539 0.50522 ------------------------------- Total Lewis 41.27976 ( 98.2851%) Valence non-Lewis 0.67699 ( 1.6119%) Rydberg non-Lewis 0.04325 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-CHWS-LAP84|SP|RB3LYP|6-31G(d,p)|B3H6N3|YC5410|25-Jan-2013|0|| # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||Borazine optimisa tion||0,1|H,0,-2.42557208,1.05714558,0.00002086|H,0,-1.94596876,-1.437 33446,0.00002547|H,0,0.29725542,-2.62903546,0.00010919|H,0,2.21776559, -0.96663223,0.00002345|H,0,2.12826429,1.57208966,-0.00005253|H,0,-0.27 180888,2.40380259,0.0000214|B,0,1.16716652,0.86204702,-0.00001521|B,0, 0.16300629,-1.44166963,0.00002609|B,0,-1.33016952,0.57971106,0.0000038 7|N,0,1.29217228,-0.56312995,-0.00001266|N,0,-0.15837895,1.40046497,0. 00002787|N,0,-1.13378647,-0.83740329,-0.00004687||Version=EM64W-G09Rev C.01|State=1-A|HF=-242.6845873|RMSD=6.562e-009|Dipole=0.0000674,0.0000 491,0.0000548|Quadrupole=0.8873319,0.8860341,-1.773366,0.0002429,-0.00 00437,-0.0001111|PG=C01 [X(B3H6N3)]||@ HICKORY, DICKORY, DOCK TWO MICE RAN UP THE CLOCK THE CLOCK STRUCK ONE... THE OTHER ESCAPED WITH MINOR INJURIES. Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 25 01:35:43 2013.