Entering Link 1 = C:\G09W\l1.exe PID= 1304. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 20-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\km1710\Desktop\3rdyearlabs\Mini Project\KM_BO.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 MO ----------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -2.42557 1.05716 0.00002 H -1.94598 -1.43732 0.00003 H 0.29724 -2.62904 0.00011 H 2.21776 -0.96665 0.00002 H 2.12827 1.57208 -0.00005 H -0.2718 2.4038 0.00002 B -1.33017 0.57972 0. B 1.16717 0.86204 -0.00002 B 0.163 -1.44167 0.00003 N -0.15837 1.40047 0.00003 N 1.29217 -0.56314 -0.00001 N -1.13379 -0.8374 -0.00005 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.425566 1.057159 0.000021 2 1 0 -1.945977 -1.437323 0.000025 3 1 0 0.297241 -2.629037 0.000109 4 1 0 2.217760 -0.966645 0.000023 5 1 0 2.128273 1.572078 -0.000053 6 1 0 -0.271795 2.403804 0.000021 7 5 0 -1.330166 0.579718 0.000004 8 5 0 1.167171 0.862040 -0.000015 9 5 0 0.162998 -1.441670 0.000026 10 7 0 -0.158371 1.400466 0.000028 11 7 0 1.292169 -0.563137 -0.000013 12 7 0 -1.133791 -0.837397 -0.000047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540167 0.000000 3 H 4.582763 2.540120 0.000000 4 H 5.065201 4.190256 2.540067 0.000000 5 H 4.582858 5.065176 4.582799 2.540300 0.000000 6 H 2.540115 4.190124 5.064908 4.190204 2.540097 7 B 1.194927 2.108952 3.597855 3.870274 3.597996 8 B 3.598031 3.870240 3.597832 2.108987 1.194936 9 B 3.597890 2.108979 1.194932 2.108956 3.597914 10 N 2.293040 3.353891 4.055179 3.353985 2.293075 11 N 4.055479 3.354071 2.292995 1.009721 2.293079 12 N 2.293038 1.009731 2.292995 3.354042 4.055445 6 7 8 9 10 6 H 0.000000 7 B 2.108895 0.000000 8 B 2.108947 2.513244 0.000000 9 B 3.869976 2.513075 2.513055 0.000000 10 N 1.009729 1.430640 1.430722 2.860247 0.000000 11 N 3.353911 2.860552 1.430648 1.430681 2.441271 12 N 3.353867 1.430657 2.860509 1.430667 2.441204 11 12 11 N 0.000000 12 N 2.441414 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 2.425023 -1.058404 0.000021 2 1 0 1.946714 1.436324 0.000025 3 1 0 -0.295892 2.629189 0.000109 4 1 0 -2.217264 0.967783 0.000023 5 1 0 -2.129080 -1.570985 -0.000053 6 1 0 0.270561 -2.403943 0.000021 7 5 0 1.329868 -0.580401 0.000004 8 5 0 -1.167613 -0.861441 -0.000015 9 5 0 -0.162258 1.441753 0.000026 10 7 0 0.157652 -1.400547 0.000028 11 7 0 -1.291880 0.563800 -0.000013 12 7 0 1.134221 0.836815 -0.000047 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2688828 5.2680016 2.6342211 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 197.7435976209 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) = -242.684587359 A.U. after 12 cycles Convg = 0.6559D-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 -0.43198 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 -- 0.42107 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 2.71122 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 4.16623 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 0.00363 0.00177 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 0.00018 0.00013 0.00006 -0.00021 -0.00008 7 2S -0.00033 -0.00027 -0.00016 -0.00002 0.00048 8 3PX 0.00008 0.00003 0.00000 -0.00010 -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 -0.00041 -0.00072 12 2S 0.00001 0.00003 0.00005 0.00359 0.00151 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 -0.00001 -0.00005 0.00022 -0.00018 -0.00010 17 2S 0.00000 0.00005 -0.00045 0.00037 0.00010 18 3PX 0.00001 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 0.00021 22 2S 0.00000 0.00003 0.00005 0.00334 0.00206 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 0.00020 -0.00037 -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 -0.00005 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00001 0.00001 0.23358 0.26805 32 2S 0.00004 0.00022 0.00010 0.01341 0.01532 33 2PX 0.00014 -0.00032 -0.00012 -0.00084 -0.00071 34 2PY 0.00046 0.00004 0.00004 0.00042 0.00020 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00013 -0.00070 -0.00013 -0.00084 -0.00223 37 3PX -0.00012 0.00018 -0.00003 -0.00516 -0.00252 38 3PY -0.00034 -0.00001 0.00002 0.00266 0.00018 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00012 0.00014 0.00004 -0.00134 -0.00240 41 4YY 0.00019 0.00023 0.00008 -0.00199 -0.00201 42 4ZZ -0.00001 -0.00007 -0.00002 -0.00237 -0.00275 43 4XY -0.00014 0.00012 0.00003 -0.00015 -0.00034 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 0.00001 0.00001 0.90447 -0.39314 47 2S -0.00008 0.00010 0.00021 0.05161 -0.02233 48 2PX -0.00020 0.00033 0.00008 0.00167 -0.00028 49 2PY 0.00007 -0.00022 0.00037 0.00122 -0.00026 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00037 -0.00022 -0.00058 -0.00891 0.00572 52 3PX 0.00019 -0.00018 0.00002 0.00273 0.00410 53 3PY -0.00003 0.00022 -0.00022 0.00193 0.00252 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00014 0.00020 0.00003 -0.00779 0.00377 56 4YY -0.00003 -0.00006 0.00029 -0.00772 0.00383 57 4ZZ 0.00004 -0.00003 -0.00006 -0.00931 0.00409 58 4XY 0.00008 -0.00010 -0.00007 -0.00002 0.00053 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 0.00000 0.00001 0.33638 0.87132 62 2S 0.00012 0.00006 0.00021 0.01926 0.04967 63 2PX 0.00031 0.00029 -0.00023 0.00018 0.00014 64 2PY -0.00013 -0.00005 -0.00031 -0.00110 -0.00174 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00044 -0.00006 -0.00057 -0.00208 -0.00948 67 3PX -0.00024 -0.00021 0.00018 0.00105 -0.00042 68 3PY 0.00010 -0.00006 0.00013 -0.00533 -0.00023 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00020 0.00008 0.00023 -0.00290 -0.00742 71 4YY 0.00002 -0.00001 0.00009 -0.00230 -0.00794 72 4ZZ -0.00004 -0.00001 -0.00006 -0.00344 -0.00899 73 4XY -0.00012 -0.00013 0.00014 0.00014 -0.00014 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 -0.56393 0.78848 0.21334 -0.00012 0.00019 77 2S -0.01975 0.02769 0.00755 0.00081 0.00054 78 2PX -0.00003 0.00004 0.00001 -0.00017 0.00012 79 2PY 0.00026 -0.00035 -0.00008 0.00033 0.00008 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00258 0.00349 0.00086 -0.00712 -0.00463 82 3PX 0.00000 -0.00002 0.00003 0.00200 -0.00131 83 3PY -0.00010 0.00000 -0.00011 -0.00417 -0.00169 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00490 -0.00687 -0.00188 0.00034 0.00033 86 4YY 0.00472 -0.00669 -0.00186 -0.00007 0.00042 87 4ZZ 0.00482 -0.00671 -0.00179 0.00058 0.00025 88 4XY 0.00000 -0.00004 0.00001 -0.00012 0.00016 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 -0.03991 -0.28552 0.94980 -0.00015 -0.00002 92 2S -0.00139 -0.00995 0.03336 0.00079 0.00043 93 2PX 0.00002 0.00013 -0.00039 0.00029 0.00024 94 2PY -0.00001 -0.00006 0.00017 -0.00024 0.00016 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00020 -0.00138 0.00420 -0.00697 -0.00374 97 3PX -0.00004 -0.00014 -0.00001 -0.00358 -0.00308 98 3PY -0.00001 0.00006 0.00001 0.00297 -0.00177 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00031 0.00237 -0.00809 -0.00013 0.00026 101 4YY 0.00036 0.00244 -0.00825 0.00031 -0.00004 102 4ZZ 0.00035 0.00247 -0.00808 0.00058 0.00029 103 4XY -0.00001 0.00006 -0.00010 0.00007 0.00027 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 0.81586 0.53104 0.19393 0.00008 -0.00026 107 2S 0.02860 0.01866 0.00687 0.00091 0.00031 108 2PX 0.00030 0.00019 0.00006 -0.00022 -0.00028 109 2PY 0.00022 0.00014 0.00004 -0.00014 -0.00006 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00368 0.00232 0.00077 -0.00795 -0.00278 112 3PX -0.00007 0.00002 0.00010 0.00321 0.00303 113 3PY -0.00006 0.00004 0.00006 0.00208 0.00054 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00696 -0.00454 -0.00172 0.00038 -0.00011 116 4YY -0.00701 -0.00461 -0.00169 0.00039 -0.00025 117 4ZZ -0.00697 -0.00451 -0.00162 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 -0.01279 0.00481 -0.01442 2 2S 0.00080 -0.00100 0.00188 -0.00071 -0.00445 3 3PX -0.00015 -0.00165 0.00158 -0.00132 0.00201 4 3PY 0.00005 0.00072 -0.00134 -0.00116 -0.00088 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.00005 0.07131 -0.10428 -0.08569 -0.15888 7 2S 0.00023 0.00672 -0.02171 -0.01784 -0.08545 8 3PX 0.00018 -0.00760 0.01069 0.00881 0.00671 9 3PY -0.00049 -0.00561 0.00791 0.00647 0.00495 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00019 0.01313 0.00224 -0.01349 -0.01441 12 2S 0.00136 -0.00100 -0.00033 0.00198 -0.00446 13 3PX 0.00006 0.00020 -0.00163 -0.00051 -0.00025 14 3PY 0.00011 -0.00179 -0.00053 0.00205 0.00218 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.00009 0.07131 0.12635 -0.04747 -0.15888 17 2S -0.00037 0.00672 0.02630 -0.00988 -0.08546 18 3PX -0.00018 0.00865 0.01477 -0.00556 -0.00765 19 3PY -0.00002 -0.00378 -0.00646 0.00240 0.00334 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00003 0.01312 0.01056 0.00868 -0.01442 22 2S 0.00126 -0.00102 -0.00157 -0.00127 -0.00449 23 3PX 0.00000 0.00145 0.00068 0.00186 -0.00177 24 3PY -0.00010 0.00107 0.00184 -0.00026 -0.00130 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00005 0.07132 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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 0.00118 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 0.54677 33 2PX 0.63864 34 2PY 0.60714 35 2PZ 0.25164 36 3S 0.24549 37 3PX 0.10631 38 3PY 0.05209 39 3PZ 0.16728 40 4XX 0.02491 41 4YY 0.02939 42 4ZZ -0.02133 43 4XY 0.03071 44 4XZ 0.00723 45 4YZ 0.01458 46 8 B 1S 1.99177 47 2S 0.54679 48 2PX 0.62969 49 2PY 0.61607 50 2PZ 0.25163 51 3S 0.24544 52 3PX 0.09089 53 3PY 0.06737 54 3PZ 0.16725 55 4XX 0.02700 56 4YY 0.02895 57 4ZZ -0.02133 58 4XY 0.02906 59 4XZ 0.00931 60 4YZ 0.01250 61 9 B 1S 1.99177 62 2S 0.54677 63 2PX 0.60031 64 2PY 0.64545 65 2PZ 0.25163 66 3S 0.24547 67 3PX 0.04031 68 3PY 0.11804 69 3PZ 0.16729 70 4XX 0.02930 71 4YY 0.02286 72 4ZZ -0.02133 73 4XY 0.03285 74 4XZ 0.01618 75 4YZ 0.00563 76 10 N 1S 1.99164 77 2S 0.77181 78 2PX 0.88642 79 2PY 0.80777 80 2PZ 0.86380 81 3S 0.79868 82 3PX 0.33549 83 3PY 0.34994 84 3PZ 0.68628 85 4XX -0.00309 86 4YY -0.00384 87 4ZZ -0.01870 88 4XY 0.00328 89 4XZ 0.00112 90 4YZ 0.00056 91 11 N 1S 1.99164 92 2S 0.77180 93 2PX 0.81967 94 2PY 0.87453 95 2PZ 0.86381 96 3S 0.79871 97 3PX 0.34773 98 3PY 0.33769 99 3PZ 0.68627 100 4XX -0.00496 101 4YY -0.00444 102 4ZZ -0.01870 103 4XY 0.00576 104 4XZ 0.00065 105 4YZ 0.00104 106 12 N 1S 1.99164 107 2S 0.77181 108 2PX 0.83520 109 2PY 0.85901 110 2PZ 0.86380 111 3S 0.79864 112 3PX 0.34487 113 3PY 0.34051 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 0.455281 -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 0.383128 -0.030043 0.002908 0.000833 0.002908 -0.030043 8 B 0.002907 0.000833 0.002907 -0.030033 0.383111 -0.030033 9 B 0.002906 -0.030038 0.383126 -0.030044 0.002907 0.000834 10 N -0.037317 0.002242 -0.000062 0.002241 -0.037330 0.356183 11 N -0.000062 0.002241 -0.037335 0.356187 -0.037334 0.002242 12 N -0.037319 0.356191 -0.037330 0.002240 -0.000062 0.002242 7 8 9 10 11 12 1 H 0.383128 0.002907 0.002906 -0.037317 -0.000062 -0.037319 2 H -0.030043 0.000833 -0.030038 0.002242 0.002241 0.356191 3 H 0.002908 0.002907 0.383126 -0.000062 -0.037335 -0.037330 4 H 0.000833 -0.030033 -0.030044 0.002241 0.356187 0.002240 5 H 0.002908 0.383111 0.002907 -0.037330 -0.037334 -0.000062 6 H -0.030043 -0.030033 0.000834 0.356183 0.002242 0.002242 7 B 3.477690 -0.009059 -0.009048 0.460213 -0.017055 0.460180 8 B -0.009059 3.477536 -0.009063 0.460171 0.460142 -0.017042 9 B -0.009048 -0.009063 3.477632 -0.017054 0.460174 0.460202 10 N 0.460213 0.460171 -0.017054 6.335124 -0.026604 -0.026638 11 N -0.017055 0.460142 0.460174 -0.026604 6.335190 -0.026597 12 N 0.460180 -0.017042 0.460202 -0.026638 -0.026597 6.335032 Mulliken atomic charges: 1 1 H -0.086723 2 H 0.250390 3 H -0.086738 4 H 0.250383 5 H -0.086710 6 H 0.250386 7 B 0.307387 8 B 0.307621 9 B 0.307465 10 N -0.471171 11 N -0.471189 12 N -0.471100 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220664 8 B 0.220910 9 B 0.220727 10 N -0.220785 11 N -0.220806 12 N -0.220710 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 476.2604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0001 Z= 0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2426 YY= -33.2443 ZZ= -36.8213 XY= 0.0003 XZ= 0.0001 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1935 YY= 1.1917 ZZ= -2.3852 XY= 0.0003 XZ= 0.0001 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7482 YYY= -13.5849 ZZZ= 0.0000 XYY= 4.7473 XXY= 13.5864 XXZ= 0.0006 XZZ= -0.0003 YZZ= 0.0000 YYZ= -0.0001 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8844 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= -61.7579 YYZZ= -61.7520 XXYZ= 0.0005 YYXZ= 0.0002 ZZXY= 0.0002 N-N= 1.977435976209D+02 E-N=-9.594896274325D+02 KE= 2.403797615155D+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 -6.746800 10.796194 5 O -6.746791 10.795251 6 O -6.746785 10.795056 7 O -0.888516 1.825003 8 O -0.835129 1.979207 9 O -0.835117 1.979206 10 O -0.551323 1.276474 11 O -0.524553 1.473083 12 O -0.524538 1.473050 13 O -0.434015 1.481243 14 O -0.433987 1.481346 15 O -0.431975 1.596571 16 O -0.386487 0.902871 17 O -0.361291 1.143154 18 O -0.319956 1.188423 19 O -0.319934 1.188462 20 O -0.275912 1.475423 21 O -0.275901 1.475444 22 V 0.024217 1.052949 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 1.392410 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 1.069802 34 V 0.287051 1.027209 35 V 0.345598 1.607734 36 V 0.345638 1.607991 37 V 0.421065 1.588726 38 V 0.454974 1.253604 39 V 0.454979 1.253673 40 V 0.479109 1.517037 41 V 0.479135 1.517001 42 V 0.500846 1.391437 43 V 0.553016 2.132958 44 V 0.553055 2.133146 45 V 0.636762 3.007618 46 V 0.670104 2.913799 47 V 0.763873 2.073239 48 V 0.763970 2.073165 49 V 0.790172 2.857773 50 V 0.790190 2.857756 51 V 0.838022 2.552566 52 V 0.838031 2.552479 53 V 0.874285 1.927141 54 V 0.880276 2.876451 55 V 0.884937 2.846304 56 V 0.889111 2.602078 57 V 0.889119 2.602071 58 V 1.020899 2.261569 59 V 1.072178 2.406957 60 V 1.072208 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 2.101136 66 V 1.247105 2.313042 67 V 1.247131 2.313175 68 V 1.308528 2.291370 69 V 1.308563 2.291388 70 V 1.310305 2.176778 71 V 1.421674 2.745348 72 V 1.421747 2.745403 73 V 1.498521 2.514556 74 V 1.662686 3.325410 75 V 1.744708 3.159480 76 V 1.744729 3.159543 77 V 1.802625 3.023618 78 V 1.802686 3.023638 79 V 1.847926 2.817941 80 V 1.847984 2.818007 81 V 1.913978 2.886413 82 V 1.932762 3.310340 83 V 1.932804 3.310423 84 V 1.989028 3.270355 85 V 2.148689 3.311174 86 V 2.148739 3.311219 87 V 2.299222 3.603850 88 V 2.325163 3.124089 89 V 2.330717 3.547969 90 V 2.330719 3.548015 91 V 2.347316 3.141245 92 V 2.347323 3.141233 93 V 2.356582 3.796424 94 V 2.376917 3.711626 95 V 2.376943 3.711640 96 V 2.441130 3.419811 97 V 2.472446 3.627353 98 V 2.496126 3.784087 99 V 2.496193 3.783933 100 V 2.598359 3.553893 101 V 2.598380 3.553932 102 V 2.711191 4.140363 103 V 2.711215 4.140368 104 V 2.735273 3.729321 105 V 2.900523 4.501443 106 V 2.900554 4.501383 107 V 2.901300 4.661165 108 V 3.113293 4.564019 109 V 3.148211 4.609166 110 V 3.148225 4.609152 111 V 3.152388 5.005766 112 V 3.442171 5.692411 113 V 3.442208 5.692558 114 V 3.565723 6.697152 115 V 3.629110 7.638166 116 V 3.629127 7.638164 117 V 4.020278 7.867668 118 V 4.166144 9.795184 119 V 4.166225 9.795161 120 V 4.312997 8.870435 Total kinetic energy from orbitals= 2.403797615155D+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 MO 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 2.87305 4 H 1 py Ryd( 2p) 0.00007 2.48971 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 2.88757 9 H 2 py Ryd( 2p) 0.00042 2.71586 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 2.40656 14 H 3 py Ryd( 2p) 0.00041 2.95620 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 2.99963 19 H 4 py Ryd( 2p) 0.00038 2.60382 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 2.76447 24 H 5 py Ryd( 2p) 0.00015 2.59825 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 2.51796 29 H 6 py Ryd( 2p) 0.00053 3.08553 30 H 6 pz Ryd( 2p) 0.00039 2.26811 31 B 7 S Cor( 1S) 1.99917 -6.65182 32 B 7 S Val( 2S) 0.62939 0.07003 33 B 7 S Ryd( 3S) 0.00092 0.77019 34 B 7 S Ryd( 4S) 0.00018 3.14025 35 B 7 px Val( 2p) 0.71514 0.19835 36 B 7 px Ryd( 3p) 0.00351 0.59417 37 B 7 py Val( 2p) 0.52398 0.19288 38 B 7 py Ryd( 3p) 0.00460 0.47684 39 B 7 pz Val( 2p) 0.37017 0.01427 40 B 7 pz Ryd( 3p) 0.00048 0.44325 41 B 7 dxy Ryd( 3d) 0.00161 2.15200 42 B 7 dxz Ryd( 3d) 0.00066 1.51947 43 B 7 dyz Ryd( 3d) 0.00108 1.56824 44 B 7 dx2y2 Ryd( 3d) 0.00166 2.13485 45 B 7 dz2 Ryd( 3d) 0.00050 1.90435 46 B 8 S Cor( 1S) 1.99917 -6.65184 47 B 8 S Val( 2S) 0.62941 0.07001 48 B 8 S Ryd( 3S) 0.00092 0.77016 49 B 8 S Ryd( 4S) 0.00018 3.14039 50 B 8 px Val( 2p) 0.66098 0.19678 51 B 8 px Ryd( 3p) 0.00382 0.56098 52 B 8 py Val( 2p) 0.57810 0.19443 53 B 8 py Ryd( 3p) 0.00429 0.51013 54 B 8 pz Val( 2p) 0.37014 0.01427 55 B 8 pz Ryd( 3p) 0.00048 0.44324 56 B 8 dxy Ryd( 3d) 0.00141 2.23735 57 B 8 dxz Ryd( 3d) 0.00078 1.53325 58 B 8 dyz Ryd( 3d) 0.00096 1.55443 59 B 8 dx2y2 Ryd( 3d) 0.00186 2.04939 60 B 8 dz2 Ryd( 3d) 0.00050 1.90433 61 B 9 S Cor( 1S) 1.99917 -6.65183 62 B 9 S Val( 2S) 0.62938 0.07002 63 B 9 S Ryd( 3S) 0.00092 0.77017 64 B 9 S Ryd( 4S) 0.00018 3.14035 65 B 9 px Val( 2p) 0.48251 0.19172 66 B 9 px Ryd( 3p) 0.00484 0.45139 67 B 9 py Val( 2p) 0.75659 0.19950 68 B 9 py Ryd( 3p) 0.00327 0.61968 69 B 9 pz Val( 2p) 0.37017 0.01427 70 B 9 pz Ryd( 3p) 0.00048 0.44321 71 B 9 dxy Ryd( 3d) 0.00188 2.04087 72 B 9 dxz Ryd( 3d) 0.00117 1.57884 73 B 9 dyz Ryd( 3d) 0.00057 1.50883 74 B 9 dx2y2 Ryd( 3d) 0.00139 2.24595 75 B 9 dz2 Ryd( 3d) 0.00050 1.90432 76 N 10 S Cor( 1S) 1.99943 -14.13064 77 N 10 S Val( 2S) 1.38326 -0.58957 78 N 10 S Ryd( 3S) 0.00034 1.59054 79 N 10 S Ryd( 4S) 0.00002 3.78964 80 N 10 px Val( 2p) 1.60027 -0.28093 81 N 10 px Ryd( 3p) 0.00096 1.15613 82 N 10 py Val( 2p) 1.48762 -0.22404 83 N 10 py Ryd( 3p) 0.00236 1.27937 84 N 10 pz Val( 2p) 1.62705 -0.22312 85 N 10 pz Ryd( 3p) 0.00005 0.82007 86 N 10 dxy Ryd( 3d) 0.00016 2.55096 87 N 10 dxz Ryd( 3d) 0.00004 1.98282 88 N 10 dyz Ryd( 3d) 0.00007 1.94446 89 N 10 dx2y2 Ryd( 3d) 0.00038 2.72215 90 N 10 dz2 Ryd( 3d) 0.00040 2.36135 91 N 11 S Cor( 1S) 1.99943 -14.13063 92 N 11 S Val( 2S) 1.38325 -0.58957 93 N 11 S Ryd( 3S) 0.00034 1.59031 94 N 11 S Ryd( 4S) 0.00002 3.78989 95 N 11 px Val( 2p) 1.50468 -0.23266 96 N 11 px Ryd( 3p) 0.00215 1.26071 97 N 11 py Val( 2p) 1.58323 -0.27232 98 N 11 py Ryd( 3p) 0.00117 1.17475 99 N 11 pz Val( 2p) 1.62704 -0.22312 100 N 11 pz Ryd( 3p) 0.00006 0.82006 101 N 11 dxy Ryd( 3d) 0.00028 2.64375 102 N 11 dxz Ryd( 3d) 0.00007 1.95028 103 N 11 dyz Ryd( 3d) 0.00005 1.97702 104 N 11 dx2y2 Ryd( 3d) 0.00026 2.62937 105 N 11 dz2 Ryd( 3d) 0.00040 2.36137 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) 1.52692 -0.24389 111 N 12 px Ryd( 3p) 0.00187 1.23642 112 N 12 py Val( 2p) 1.56099 -0.26109 113 N 12 py Ryd( 3p) 0.00145 1.19911 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 2.71497 117 N 12 dxz Ryd( 3d) 0.00006 1.95785 118 N 12 dyz Ryd( 3d) 0.00005 1.96945 119 N 12 dx2y2 Ryd( 3d) 0.00016 2.55815 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 0.43199 0.00000 0.56573 0.00228 0.56801 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 0.74695 1.99917 2.23868 0.01521 4.25305 B 8 0.74700 1.99917 2.23862 0.01520 4.25300 B 9 0.74696 1.99917 2.23866 0.01521 4.25304 N 10 -1.10241 1.99943 6.09821 0.00478 8.10241 N 11 -1.10241 1.99943 6.09820 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 7 ( 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 7 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.7239 -0.0247 -0.3160 0.0108 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 0.7067 0.0105 0.5215 0.0077 0.0000 0.0000 0.0116 0.0000 0.0000 0.0036 -0.0119 3. (1.98670) BD ( 1) H 3 - B 9 ( 54.03%) 0.7351* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0021 -0.0191 0.0000 ( 45.97%) 0.6780* B 9 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.0883 0.0030 0.7849 -0.0267 0.0000 0.0000 -0.0052 0.0000 0.0000 -0.0230 -0.0098 4. (1.98495) BD ( 1) H 4 - N 11 ( 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 11 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.8049 0.0120 -0.3514 -0.0052 0.0000 0.0000 0.0089 0.0000 0.0000 -0.0083 0.0119 5. (1.98670) BD ( 1) H 5 - B 8 ( 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 8 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.6355 0.0216 -0.4690 0.0160 0.0000 0.0000 0.0226 0.0000 0.0000 0.0070 -0.0098 6. (1.98495) BD ( 1) H 6 - N 10 ( 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 10 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 -0.0982 -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 -0.6775 -0.0151 -0.4719 -0.0558 0.0000 0.0000 0.0412 0.0000 0.0000 0.0187 -0.0206 ( 76.47%) 0.8745* N 10 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6648 0.0017 0.4148 -0.0158 0.0000 0.0000 0.0065 0.0000 0.0000 0.0030 -0.0085 8. (1.82093) 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 -0.0545 -0.0283 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 0.0000 0.0046 0.0000 0.0000 9. (1.98438) BD ( 1) B 7 - N 12 ( 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 0.1146 -0.0307 -0.8177 -0.0490 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 -0.1480 -0.0127 0.7696 -0.0095 0.0000 0.0000 0.0025 0.0000 0.0000 0.0068 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 -0.7654 -0.0272 0.3095 0.0510 0.0000 0.0000 0.0290 0.0000 0.0000 -0.0347 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 0.7404 -0.0019 -0.2567 0.0158 0.0000 0.0000 0.0046 0.0000 0.0000 -0.0055 0.0085 11. (1.98438) BD ( 1) B 8 - N 11 ( 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 0.0701 0.0408 -0.8227 -0.0410 0.0000 0.0000 0.0044 0.0000 0.0000 0.0450 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 -0.0268 0.0145 0.7832 -0.0065 0.0000 0.0000 0.0007 0.0000 0.0000 0.0072 0.0085 12. (1.82090) BD ( 2) B 8 - N 11 ( 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 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0028 0.0613 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 0.0040 -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 -0.6508 -0.0578 -0.5080 0.0020 0.0000 0.0000 0.0445 0.0000 0.0000 0.0078 -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 0.5926 -0.0146 0.5129 0.0063 0.0000 0.0000 0.0071 0.0000 0.0000 0.0012 -0.0085 14. (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 -0.7475 -0.0559 0.3507 -0.0148 0.0001 0.0000 0.0367 0.0000 0.0000 -0.0263 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 0.6917 -0.0129 -0.3683 -0.0094 0.0000 0.0000 0.0059 0.0000 0.0000 -0.0042 0.0085 15. (1.82091) BD ( 2) B 9 - N 12 ( 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 -0.0001 0.0000 0.9976 -0.0315 0.0000 0.0517 -0.0331 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 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 -0.0002 0.0000 -0.0001 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 0.0000 0.0000 0.0002 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 0.0000 0.0000 -0.0002 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 -0.0002 0.0000 0.0001 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 -0.5938 0.8046 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 -0.0038 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 0.0478 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 0.4001 0.9165 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 0.0133 -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 0.1118 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( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0299 -0.0369 -0.8196 0.0162 0.3573 0.0000 0.0000 -0.3242 0.0000 0.0001 0.3007 -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 0.0000 0.0000 -0.0328 0.3983 -0.0750 0.9135 0.0000 -0.0001 -0.0093 0.0000 0.0000 -0.0098 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 0.0001 0.0000 0.0000 0.0476 -0.0158 0.0000 0.4080 0.9116 0.0000 0.0000 49. (0.00072) RY*( 4) B 7 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 -0.0272 0.1570 0.0119 -0.0685 0.0000 0.0000 -0.2337 0.0000 0.0000 0.2169 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 -0.0001 0.0001 0.0231 0.0073 0.0528 0.0167 0.0000 0.0000 0.6787 0.0000 0.0000 0.7319 0.0001 51. (0.00021) RY*( 6) B 7 s( 86.73%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 0.0071 -0.1240 -0.0031 0.0541 0.0000 -0.0002 0.2477 0.0001 0.0000 -0.2298 0.0135 52. (0.00012) RY*( 7) B 7 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 -0.5475 0.2587 0.0000 0.0000 53. (0.00000) RY*( 8) B 7 s( 26.29%)p 0.57( 14.99%)d 2.23( 58.72%) 54. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 36.80%)d 1.72( 63.20%) 55. (0.00001) RY*(10) B 7 s( 0.18%)p 1.23( 0.23%)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 0.0130 0.0299 0.0324 0.7197 0.0239 0.5306 0.0000 0.0000 0.4224 0.0000 0.0000 0.1303 -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 -0.0001 0.0001 0.0486 -0.5914 -0.0658 0.8021 0.0000 0.0000 0.0041 -0.0001 0.0001 -0.0128 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 -0.0001 -0.0476 0.0168 0.0000 -0.5854 0.8091 0.0000 0.0000 59. (0.00072) RY*( 4) B 8 s( 86.72%)p 0.03( 3.01%)d 0.12( 10.27%) 0.0000 0.0144 0.9311 0.0053 0.0239 -0.1377 0.0177 -0.1015 0.0000 0.0000 0.3047 0.0000 0.0000 0.0944 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 0.0003 -0.0002 0.0342 0.0107 -0.0464 -0.0147 0.0000 0.0000 0.2945 0.0000 0.0000 -0.9537 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 0.1353 0.9213 -0.0062 0.1090 -0.0046 0.0804 0.0000 0.0000 -0.3230 0.0000 0.0000 -0.0999 0.0136 62. (0.00012) RY*( 7) B 8 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 0.4985 0.3443 0.0000 0.0000 63. (0.00000) RY*( 8) B 8 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 64. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 36.82%)d 1.72( 63.18%) 65. (0.00001) RY*(10) B 8 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 66. (0.00332) RY*( 1) B 9 s( 0.11%)p99.99( 80.12%)d99.99( 19.77%) 0.0000 -0.0053 0.0132 0.0299 0.0045 0.1004 -0.0401 -0.8885 0.0000 0.0000 -0.0982 0.0000 0.0000 -0.4310 -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 -0.0001 0.0000 -0.0813 0.9903 -0.0091 0.1118 0.0000 0.0000 -0.0130 0.0000 0.0000 0.0032 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 0.0000 0.0000 0.0000 -0.0476 0.0161 -0.0001 0.9935 0.1025 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 0.0055 0.0033 -0.0191 -0.0295 0.1701 0.0000 0.0001 -0.0710 0.0000 0.0000 -0.3108 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 0.0000 0.0573 0.0180 0.0064 0.0021 0.0000 0.0000 0.9732 0.0001 0.0000 -0.2218 0.0000 71. (0.00021) RY*( 6) B 9 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1350 0.9214 -0.0009 0.0151 0.0077 -0.1345 0.0000 -0.0004 0.0751 0.0000 0.0001 0.3296 0.0137 72. (0.00012) RY*( 7) B 9 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 0.0495 -0.6039 0.0001 0.0000 73. (0.00000) RY*( 8) B 9 s( 0.00%)p 1.00( 36.83%)d 1.71( 63.17%) 74. (0.00000) RY*( 9) B 9 s( 26.30%)p 0.57( 14.96%)d 2.23( 58.74%) 75. (0.00001) RY*(10) B 9 s( 0.18%)p 1.43( 0.25%)d99.99( 99.57%) 76. (0.00156) RY*( 1) N 10 s( 0.72%)p99.99( 92.49%)d 9.48( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 0.0004 0.1074 -0.0039 -0.9557 0.0000 0.0000 0.0579 0.0000 0.0000 0.2541 -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 -0.0001 0.0009 0.9890 0.0001 0.1112 0.0000 0.0000 -0.0954 0.0000 0.0000 0.0218 0.0000 78. (0.00010) RY*( 3) N 10 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 -0.0847 0.0000 0.0000 -0.3698 -0.2087 79. (0.00009) RY*( 4) N 10 s( 0.00%)p 1.00( 58.07%)d 0.72( 41.93%) 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( 99.24%)p 0.00( 0.01%)d 0.01( 0.75%) 83. (0.00000) RY*( 8) N 10 s( 0.00%)p 1.00( 41.93%)d 1.39( 58.07%) 84. (0.00001) RY*( 9) N 10 s( 13.67%)p 0.53( 7.31%)d 5.78( 79.03%) 85. (0.00001) RY*(10) N 10 s( 5.32%)p 0.01( 0.04%)d17.78( 94.64%) 86. (0.00156) RY*( 1) N 11 s( 0.72%)p99.99( 92.49%)d 9.49( 6.80%) 0.0000 -0.0249 0.0788 -0.0182 -0.0036 -0.8813 0.0016 0.3848 0.0000 0.0000 0.1911 0.0000 0.0000 -0.1773 -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 0.0000 -0.0004 -0.3982 -0.0009 -0.9121 0.0000 0.0000 0.0666 0.0000 0.0000 0.0717 0.0000 88. (0.00010) RY*( 3) N 11 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 0.0138 0.0000 0.0000 -0.2780 0.0000 0.0000 0.2580 -0.2085 89. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.15%)d 0.72( 41.85%) 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( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 93. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.85%)d 1.39( 58.15%) 94. (0.00001) RY*( 9) N 11 s( 13.26%)p 0.54( 7.22%)d 6.00( 79.52%) 95. (0.00001) RY*(10) N 11 s( 5.28%)p 0.01( 0.03%)d17.94( 94.69%) 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 0.7739 0.0023 0.5709 0.0000 0.0000 -0.2490 0.0000 0.0000 -0.0769 -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 0.5908 -0.0008 -0.8009 0.0000 0.0000 -0.0288 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 0.3624 0.0000 0.0000 0.1117 -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 7 ( 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 7 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.7239 0.0247 0.3160 -0.0108 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 0.7067 0.0105 0.5215 0.0077 0.0000 0.0000 0.0116 0.0000 0.0000 0.0036 -0.0119 108. (0.00614) BD*( 1) H 3 - B 9 ( 45.97%) 0.6780* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0021 0.0191 0.0000 ( 54.03%) -0.7351* B 9 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.0883 -0.0030 -0.7849 0.0267 0.0000 0.0000 0.0052 0.0000 0.0000 0.0230 0.0098 109. (0.01234) BD*( 1) H 4 - N 11 ( 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 11 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.8049 0.0120 -0.3514 -0.0052 0.0000 0.0000 0.0089 0.0000 0.0000 -0.0083 0.0119 110. (0.00614) BD*( 1) H 5 - B 8 ( 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 8 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.6355 -0.0216 0.4690 -0.0160 0.0000 0.0000 -0.0226 0.0000 0.0000 -0.0070 0.0098 111. (0.01234) BD*( 1) H 6 - N 10 ( 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 10 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 -0.0982 -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 -0.6775 -0.0151 -0.4719 -0.0558 0.0000 0.0000 0.0412 0.0000 0.0000 0.0187 -0.0206 ( 23.53%) -0.4851* N 10 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6648 0.0017 0.4148 -0.0158 0.0000 0.0000 0.0065 0.0000 0.0000 0.0030 -0.0085 113. (0.17641) 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 -0.0545 -0.0283 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 0.0000 0.0046 0.0000 0.0000 114. (0.01539) BD*( 1) B 7 - N 12 ( 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 0.1146 -0.0307 -0.8177 -0.0490 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 -0.1480 -0.0127 0.7696 -0.0095 0.0000 0.0000 0.0025 0.0000 0.0000 0.0068 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 -0.7654 -0.0272 0.3095 0.0510 0.0000 0.0000 0.0290 0.0000 0.0000 -0.0347 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 0.7404 -0.0019 -0.2567 0.0158 0.0000 0.0000 0.0046 0.0000 0.0000 -0.0055 0.0085 116. (0.01539) BD*( 1) B 8 - N 11 ( 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 0.0701 0.0408 -0.8227 -0.0410 0.0000 0.0000 0.0044 0.0000 0.0000 0.0450 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 -0.0268 0.0145 0.7832 -0.0065 0.0000 0.0000 0.0007 0.0000 0.0000 0.0072 0.0085 117. (0.17640) BD*( 2) B 8 - N 11 ( 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 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0028 0.0613 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 0.0040 -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 -0.6508 -0.0578 -0.5080 0.0020 0.0000 0.0000 0.0445 0.0000 0.0000 0.0078 -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 0.5926 -0.0146 0.5129 0.0063 0.0000 0.0000 0.0071 0.0000 0.0000 0.0012 -0.0085 119. (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 -0.7475 -0.0559 0.3507 -0.0148 0.0001 0.0000 0.0367 0.0000 0.0000 -0.0263 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 0.6917 -0.0129 -0.3683 -0.0094 0.0000 0.0000 0.0059 0.0000 0.0000 -0.0042 0.0085 120. (0.17642) BD*( 2) B 9 - N 12 ( 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 -0.0001 0.0000 0.9976 -0.0315 0.0000 0.0517 -0.0331 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 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 90.0 215.0 90.0 217.3 2.3 90.0 30.9 4.1 8. BD ( 2) B 7 - N 10 90.0 215.0 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) B 7 - N 12 90.0 97.9 90.0 95.5 2.3 90.0 281.9 4.1 10. BD ( 1) B 8 - N 10 90.0 337.9 90.0 335.5 2.3 90.0 161.9 4.1 11. BD ( 1) B 8 - N 11 90.0 95.0 90.0 97.3 2.3 90.0 270.9 4.1 12. BD ( 2) B 8 - N 11 90.0 95.0 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) B 9 - N 11 90.0 217.9 90.0 215.5 2.3 90.0 41.9 4.1 14. BD ( 1) B 9 - N 12 90.0 335.0 90.0 337.3 2.3 90.0 150.9 4.1 15. BD ( 2) B 9 - N 12 90.0 335.0 0.0 0.0 90.0 0.0 0.0 90.0 113. BD*( 2) B 7 - N 10 90.0 215.0 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) B 8 - N 11 90.0 95.0 0.0 0.0 90.0 0.0 0.0 90.0 120. BD*( 2) B 9 - N 12 90.0 335.0 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 7 / 76. RY*( 1) N 10 0.70 1.88 0.032 1. BD ( 1) H 1 - B 7 / 96. RY*( 1) N 12 0.70 1.88 0.032 1. BD ( 1) H 1 - B 7 /115. BD*( 1) B 8 - N 10 3.38 0.91 0.050 1. BD ( 1) H 1 - B 7 /119. BD*( 1) B 9 - N 12 3.38 0.91 0.050 2. BD ( 1) H 2 - N 12 / 46. RY*( 1) B 7 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 /112. BD*( 1) B 7 - N 10 1.83 1.12 0.040 2. BD ( 1) H 2 - N 12 /114. BD*( 1) B 7 - 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 /119. BD*( 1) B 9 - N 12 1.12 1.12 0.032 3. BD ( 1) H 3 - B 9 / 86. RY*( 1) N 11 0.70 1.88 0.032 3. BD ( 1) H 3 - B 9 / 96. RY*( 1) N 12 0.70 1.88 0.032 3. BD ( 1) H 3 - B 9 /114. BD*( 1) B 7 - N 12 3.38 0.91 0.050 3. BD ( 1) H 3 - B 9 /116. BD*( 1) B 8 - N 11 3.38 0.91 0.050 4. BD ( 1) H 4 - N 11 / 56. RY*( 1) B 8 0.90 1.53 0.033 4. BD ( 1) H 4 - N 11 / 66. RY*( 1) B 9 0.90 1.53 0.033 4. BD ( 1) H 4 - N 11 /115. BD*( 1) B 8 - N 10 1.83 1.12 0.040 4. BD ( 1) H 4 - N 11 /116. BD*( 1) B 8 - N 11 1.12 1.12 0.032 4. BD ( 1) H 4 - N 11 /118. BD*( 1) B 9 - N 11 1.12 1.12 0.032 4. BD ( 1) H 4 - N 11 /119. BD*( 1) B 9 - N 12 1.83 1.12 0.040 5. BD ( 1) H 5 - B 8 / 76. RY*( 1) N 10 0.70 1.88 0.032 5. BD ( 1) H 5 - B 8 / 86. RY*( 1) N 11 0.70 1.88 0.032 5. BD ( 1) H 5 - B 8 /112. BD*( 1) B 7 - N 10 3.38 0.91 0.050 5. BD ( 1) H 5 - B 8 /118. BD*( 1) B 9 - N 11 3.38 0.91 0.050 6. BD ( 1) H 6 - N 10 / 46. RY*( 1) B 7 0.90 1.53 0.033 6. BD ( 1) H 6 - N 10 / 56. RY*( 1) B 8 0.90 1.53 0.033 6. BD ( 1) H 6 - N 10 /112. BD*( 1) B 7 - N 10 1.12 1.12 0.032 6. BD ( 1) H 6 - N 10 /114. BD*( 1) B 7 - N 12 1.83 1.12 0.040 6. BD ( 1) H 6 - N 10 /115. BD*( 1) B 8 - N 10 1.12 1.12 0.032 6. BD ( 1) H 6 - N 10 /116. BD*( 1) B 8 - N 11 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 /107. BD*( 1) H 2 - N 12 1.89 1.18 0.042 7. BD ( 1) B 7 - N 10 /110. BD*( 1) H 5 - B 8 1.52 1.20 0.038 7. BD ( 1) B 7 - N 10 /111. BD*( 1) H 6 - N 10 1.65 1.18 0.039 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 11 0.63 1.19 0.025 8. BD ( 2) B 7 - N 10 / 43. RY*( 2) H 6 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 11 37.56 0.33 0.100 9. BD ( 1) B 7 - N 12 / 67. RY*( 2) B 9 1.29 1.11 0.034 9. BD ( 1) B 7 - N 12 /107. BD*( 1) H 2 - N 12 1.65 1.18 0.039 9. BD ( 1) B 7 - N 12 /108. BD*( 1) H 3 - B 9 1.52 1.20 0.038 9. BD ( 1) B 7 - N 12 /111. BD*( 1) H 6 - N 10 1.89 1.18 0.042 9. BD ( 1) B 7 - N 12 /118. BD*( 1) B 9 - N 11 0.63 1.19 0.025 9. BD ( 1) B 7 - N 12 /119. BD*( 1) B 9 - N 12 5.00 1.19 0.069 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 /106. BD*( 1) H 1 - B 7 1.52 1.20 0.038 10. BD ( 1) B 8 - N 10 /109. BD*( 1) H 4 - N 11 1.89 1.18 0.042 10. BD ( 1) B 8 - N 10 /111. BD*( 1) H 6 - N 10 1.64 1.18 0.039 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 12 0.63 1.19 0.025 11. BD ( 1) B 8 - N 11 / 67. RY*( 2) B 9 1.29 1.11 0.034 11. BD ( 1) B 8 - N 11 /108. BD*( 1) H 3 - B 9 1.52 1.20 0.038 11. BD ( 1) B 8 - N 11 /109. BD*( 1) H 4 - N 11 1.65 1.18 0.039 11. BD ( 1) B 8 - N 11 /111. BD*( 1) H 6 - N 10 1.89 1.18 0.042 11. BD ( 1) B 8 - N 11 /118. BD*( 1) B 9 - N 11 5.00 1.19 0.069 11. BD ( 1) B 8 - N 11 /119. BD*( 1) B 9 - N 12 0.63 1.19 0.025 12. BD ( 2) B 8 - N 11 / 35. RY*( 2) H 4 0.74 2.54 0.040 12. BD ( 2) B 8 - N 11 / 68. RY*( 3) B 9 0.95 1.85 0.039 12. BD ( 2) B 8 - N 11 / 72. RY*( 7) B 9 1.18 1.08 0.033 12. BD ( 2) B 8 - N 11 /117. BD*( 2) B 8 - N 11 0.72 0.33 0.014 12. BD ( 2) B 8 - N 11 /120. BD*( 2) B 9 - N 12 37.57 0.33 0.100 13. BD ( 1) B 9 - N 11 / 57. RY*( 2) B 8 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 /109. BD*( 1) H 4 - N 11 1.64 1.18 0.039 13. BD ( 1) B 9 - N 11 /110. BD*( 1) H 5 - B 8 1.52 1.20 0.038 13. BD ( 1) B 9 - N 11 /115. BD*( 1) B 8 - N 10 0.64 1.19 0.025 13. BD ( 1) B 9 - N 11 /116. BD*( 1) B 8 - N 11 5.00 1.19 0.069 14. BD ( 1) B 9 - N 12 / 47. RY*( 2) B 7 1.29 1.11 0.034 14. BD ( 1) B 9 - N 12 /106. BD*( 1) H 1 - B 7 1.52 1.20 0.038 14. BD ( 1) B 9 - N 12 /107. BD*( 1) H 2 - N 12 1.64 1.18 0.039 14. BD ( 1) B 9 - N 12 /109. BD*( 1) H 4 - N 11 1.89 1.18 0.042 14. BD ( 1) B 9 - N 12 /112. BD*( 1) B 7 - N 10 0.63 1.19 0.025 14. BD ( 1) B 9 - N 12 /114. BD*( 1) B 7 - N 12 5.00 1.19 0.069 15. BD ( 2) B 9 - N 12 / 27. RY*( 2) H 2 0.74 2.54 0.040 15. BD ( 2) B 9 - N 12 / 48. RY*( 3) B 7 0.95 1.85 0.039 15. BD ( 2) B 9 - N 12 / 52. RY*( 7) B 7 1.18 1.08 0.033 15. BD ( 2) B 9 - N 12 /113. BD*( 2) B 7 - N 10 37.57 0.33 0.100 15. BD ( 2) B 9 - N 12 /120. BD*( 2) B 9 - N 12 0.72 0.33 0.014 16. CR ( 1) B 7 /107. BD*( 1) H 2 - N 12 0.94 7.14 0.074 16. CR ( 1) B 7 /111. BD*( 1) H 6 - N 10 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 /119. BD*( 1) B 9 - N 12 2.03 7.16 0.108 17. CR ( 1) B 8 /109. BD*( 1) H 4 - N 11 0.95 7.14 0.074 17. CR ( 1) B 8 /111. BD*( 1) H 6 - 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 /118. BD*( 1) B 9 - N 11 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 /109. BD*( 1) H 4 - N 11 0.94 7.14 0.074 18. CR ( 1) B 9 /114. BD*( 1) B 7 - N 12 2.03 7.16 0.108 18. CR ( 1) B 9 /116. BD*( 1) B 8 - N 11 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 / 57. RY*( 2) B 8 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 /116. BD*( 1) B 8 - 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 / 47. RY*( 2) B 7 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 /114. BD*( 1) B 7 - N 12 0.75 14.64 0.094 21. CR ( 1) N 12 /119. 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 1.61 0.75 0.104 117. BD*( 2) B 8 - N 11 / 58. RY*( 3) B 8 0.52 1.51 0.084 117. BD*( 2) B 8 - N 11 / 62. RY*( 7) B 8 1.60 0.75 0.104 120. BD*( 2) B 9 - N 12 / 68. RY*( 3) B 9 0.52 1.51 0.084 120. BD*( 2) B 9 - N 12 / 72. RY*( 7) B 9 1.60 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 7 1.98670 -0.40394 115(v),119(v),76(v),96(v) 2. BD ( 1) H 2 - N 12 1.98495 -0.61482 118(v),112(v),119(g),114(g) 66(v),46(v) 3. BD ( 1) H 3 - B 9 1.98670 -0.40392 114(v),116(v),86(v),96(v) 4. BD ( 1) H 4 - N 11 1.98495 -0.61483 119(v),115(v),116(g),118(g) 56(v),66(v) 5. BD ( 1) H 5 - B 8 1.98670 -0.40394 118(v),112(v),86(v),76(v) 6. BD ( 1) H 6 - N 10 1.98495 -0.61480 114(v),116(v),112(g),115(g) 56(v),46(v) 7. BD ( 1) B 7 - N 10 1.98438 -0.68873 115(g),107(v),111(g),110(v) 57(v),116(v) 8. BD ( 2) B 7 - N 10 1.82093 -0.27140 117(v),62(v),58(v),43(v) 113(g) 9. BD ( 1) B 7 - N 12 1.98438 -0.68871 119(g),111(v),107(g),108(v) 67(v),118(v) 10. BD ( 1) B 8 - N 10 1.98438 -0.68868 112(g),109(v),111(g),106(v) 47(v),114(v) 11. BD ( 1) B 8 - N 11 1.98438 -0.68872 118(g),111(v),109(g),108(v) 67(v),119(v) 12. BD ( 2) B 8 - N 11 1.82090 -0.27139 120(v),72(v),68(v),35(v) 117(g) 13. BD ( 1) B 9 - N 11 1.98438 -0.68869 116(g),107(v),109(g),110(v) 57(v),115(v) 14. BD ( 1) B 9 - N 12 1.98438 -0.68871 114(g),109(v),107(g),106(v) 47(v),112(v) 15. BD ( 2) B 9 - N 12 1.82091 -0.27139 113(v),52(v),48(v),27(v) 120(g) 16. CR ( 1) B 7 1.99917 -6.65245 115(v),119(v),107(v),111(v) 17. CR ( 1) B 8 1.99917 -6.65247 112(v),118(v),109(v),111(v) 18. CR ( 1) B 9 1.99917 -6.65246 114(v),116(v),107(v),109(v) 19. CR ( 1) N 10 1.99943 -14.13097 47(v),57(v),112(g),115(g) 20. CR ( 1) N 11 1.99943 -14.13096 57(v),67(v),116(g),118(g) 21. CR ( 1) N 12 1.99943 -14.13097 47(v),67(v),114(g),119(g) 22. RY*( 1) H 1 0.00026 0.73512 23. RY*( 2) H 1 0.00001 2.87282 24. RY*( 3) H 1 0.00001 2.48959 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 2.40654 32. RY*( 3) H 3 0.00001 2.95588 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 2.76435 40. RY*( 3) H 5 0.00001 2.59803 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 0.91848 47. RY*( 2) B 7 0.00272 0.42621 48. RY*( 3) B 7 0.00202 1.57573 49. RY*( 4) B 7 0.00072 0.92292 50. RY*( 5) B 7 0.00042 2.00899 51. RY*( 6) B 7 0.00021 2.78025 52. RY*( 7) B 7 0.00012 0.80967 53. RY*( 8) B 7 0.00000 2.16665 54. RY*( 9) B 7 0.00000 1.14499 55. RY*( 10) B 7 0.00001 1.89118 56. RY*( 1) B 8 0.00332 0.91843 57. RY*( 2) B 8 0.00272 0.42621 58. RY*( 3) B 8 0.00202 1.57566 59. RY*( 4) B 8 0.00072 0.92314 60. RY*( 5) B 8 0.00042 2.00894 61. RY*( 6) B 8 0.00021 2.77992 62. RY*( 7) B 8 0.00012 0.80995 63. RY*( 8) B 8 0.00000 2.16681 64. RY*( 9) B 8 0.00000 1.14472 65. RY*( 10) B 8 0.00001 1.89131 66. RY*( 1) B 9 0.00332 0.91836 67. RY*( 2) B 9 0.00272 0.42622 68. RY*( 3) B 9 0.00202 1.57574 69. RY*( 4) B 9 0.00072 0.92283 70. RY*( 5) B 9 0.00042 2.00896 71. RY*( 6) B 9 0.00021 2.78033 72. RY*( 7) B 9 0.00012 0.81004 73. RY*( 8) B 9 0.00000 1.14454 74. RY*( 9) B 9 0.00000 2.16876 75. RY*( 10) B 9 0.00001 1.88929 76. RY*( 1) N 10 0.00156 1.47211 77. RY*( 2) N 10 0.00095 1.19042 78. RY*( 3) N 10 0.00010 2.12662 79. RY*( 4) N 10 0.00009 1.25306 80. RY*( 5) N 10 0.00004 1.98328 81. RY*( 6) N 10 0.00003 2.50492 82. RY*( 7) N 10 0.00002 3.50418 83. RY*( 8) N 10 0.00000 1.51091 84. RY*( 9) N 10 0.00001 2.42952 85. RY*( 10) N 10 0.00001 2.22084 86. RY*( 1) N 11 0.00156 1.47219 87. RY*( 2) N 11 0.00095 1.19034 88. RY*( 3) N 11 0.00010 2.12650 89. RY*( 4) N 11 0.00009 1.25224 90. RY*( 5) N 11 0.00004 1.98325 91. RY*( 6) N 11 0.00003 2.50500 92. RY*( 7) N 11 0.00002 3.44059 93. RY*( 8) N 11 0.00000 1.51176 94. RY*( 9) N 11 0.00001 2.49228 95. RY*( 10) N 11 0.00001 2.22173 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 1.25270 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 3.44331 103. RY*( 8) N 12 0.00000 1.51128 104. RY*( 9) N 12 0.00001 2.48824 105. RY*( 10) N 12 0.00001 2.22274 106. BD*( 1) H 1 - B 7 0.00614 0.50974 107. BD*( 1) H 2 - N 12 0.01234 0.49141 108. BD*( 1) H 3 - B 9 0.00614 0.50975 109. BD*( 1) H 4 - N 11 0.01234 0.49143 110. BD*( 1) H 5 - B 8 0.00614 0.50973 111. BD*( 1) H 6 - N 10 0.01234 0.49142 112. BD*( 1) B 7 - N 10 0.01539 0.50525 113. BD*( 2) B 7 - N 10 0.17641 0.06322 117(v),120(v),52(g),48(g) 114. BD*( 1) B 7 - N 12 0.01539 0.50522 115. BD*( 1) B 8 - N 10 0.01539 0.50516 116. BD*( 1) B 8 - N 11 0.01539 0.50523 117. BD*( 2) B 8 - N 11 0.17640 0.06323 113(v),120(v),62(g),58(g) 118. BD*( 1) B 9 - N 11 0.01539 0.50519 119. BD*( 1) B 9 - N 12 0.01539 0.50520 120. BD*( 2) B 9 - N 12 0.17642 0.06322 113(v),117(v),72(g),68(g) ------------------------------- 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-271|SP|RB3LYP|6-31G(d,p)|B3H6N3|KM1710|20-Nov-2012|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||borazine MO||0,1|H, 0,-2.425566,1.057159,0.000021|H,0,-1.945977,-1.437323,0.000025|H,0,0.2 97241,-2.629037,0.000109|H,0,2.21776,-0.966645,0.000023|H,0,2.128273,1 .572078,-0.000053|H,0,-0.271795,2.403804,0.000021|B,0,-1.330166,0.5797 18,0.000004|B,0,1.167171,0.86204,-0.000015|B,0,0.162998,-1.44167,0.000 026|N,0,-0.158371,1.400466,0.000028|N,0,1.292169,-0.563137,-0.000013|N ,0,-1.133791,-0.837397,-0.000047||Version=EM64W-G09RevC.01|State=1-A|H F=-242.6845874|RMSD=6.559e-009|Dipole=0.000066,0.000048,0.0000547|Quad rupole=0.887334,0.8860295,-1.7733634,0.0002424,-0.0000423,-0.0001116|P G=C01 [X(B3H6N3)]||@ MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT. Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 20 16:17:01 2012.