Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2260. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\wj811\Desktop\WILLIAM JOYCE TRYING OUT GAUSSIAN\new folder \Aromaticity\borazine\borazine pop analysis wj 2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity int=ultrafi ne scf=conver=9 ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; --------------------- borazine optimisation --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.76688 0.26168 0.00046 H 0.76563 0.06514 0.00137 H 1.86192 2.35655 0.00026 H 0.7659 4.64804 -0.00154 H -1.76668 4.45177 -0.00221 H -3.20315 2.35681 -0.00131 B 0.16826 3.61309 -0.00106 B 0.16814 1.10017 0.00054 B -2.00805 2.35673 -0.00095 N 0.85222 2.35659 -0.00005 N -1.262 1.13608 0.00006 N -1.26186 3.57733 -0.00149 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.766877 0.261676 0.000460 2 1 0 0.765635 0.065142 0.001373 3 1 0 1.861919 2.356550 0.000261 4 1 0 0.765895 4.648038 -0.001538 5 1 0 -1.766678 4.451771 -0.002209 6 1 0 -3.203152 2.356814 -0.001309 7 5 0 0.168264 3.613089 -0.001064 8 5 0 0.168144 1.100172 0.000540 9 5 0 -2.008045 2.356734 -0.000946 10 7 0 0.852220 2.356589 -0.000049 11 7 0 -1.261995 1.136080 0.000065 12 7 0 -1.261863 3.577326 -0.001494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540127 0.000000 3 H 4.190067 2.540156 0.000000 4 H 5.065088 4.582897 2.540116 0.000000 5 H 4.190096 5.065090 4.190069 2.540167 0.000000 6 H 2.540176 4.582908 5.065072 4.582908 2.540138 7 B 3.869980 3.597886 2.108876 1.195108 2.108884 8 B 2.108882 1.195108 2.108877 3.597870 3.869982 9 B 2.108894 3.597875 3.869965 3.597891 2.108895 10 N 3.353854 2.293083 1.009699 2.293075 3.353867 11 N 1.009698 2.293075 3.353862 4.055390 3.353881 12 N 3.353890 4.055391 3.353851 2.293083 1.009700 6 7 8 9 10 6 H 0.000000 7 B 3.597871 0.000000 8 B 3.597887 2.512918 0.000000 9 B 1.195107 2.512917 2.512917 0.000000 10 N 4.055373 1.430591 1.430575 2.860266 0.000000 11 N 2.293095 2.860282 1.430590 1.430590 2.441219 12 N 2.293088 1.430575 2.860283 1.430605 2.441219 11 12 11 N 0.000000 12 N 2.441246 0.000000 Symmetry turned off by external request. Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2689255 5.2688507 2.6344440 Standard basis: 6-31G(d,p) (6D, 7F) 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7509914295 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.84D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367010. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684599691 A.U. after 13 cycles NFock= 13 Conv=0.44D-09 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31547 -14.31547 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88856 -0.83516 -0.83516 -0.55137 Alpha occ. eigenvalues -- -0.52456 -0.52456 -0.43404 -0.43403 -0.43201 Alpha occ. eigenvalues -- -0.38644 -0.36134 -0.31992 -0.31992 -0.27593 Alpha occ. eigenvalues -- -0.27593 Alpha virt. eigenvalues -- 0.02423 0.02423 0.08952 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12496 0.16897 0.19642 0.19642 0.24253 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28691 0.34562 0.34562 Alpha virt. eigenvalues -- 0.42102 0.45504 0.45504 0.47910 0.47910 Alpha virt. eigenvalues -- 0.50090 0.55308 0.55308 0.63682 0.67019 Alpha virt. eigenvalues -- 0.76391 0.76391 0.79017 0.79017 0.83800 Alpha virt. eigenvalues -- 0.83800 0.87420 0.88029 0.88496 0.88908 Alpha virt. eigenvalues -- 0.88908 1.02088 1.07216 1.07217 1.09347 Alpha virt. eigenvalues -- 1.11084 1.12897 1.20963 1.20963 1.24714 Alpha virt. eigenvalues -- 1.24714 1.30853 1.30853 1.31024 1.42171 Alpha virt. eigenvalues -- 1.42171 1.49849 1.66277 1.74479 1.74480 Alpha virt. eigenvalues -- 1.80269 1.80269 1.84801 1.84801 1.91404 Alpha virt. eigenvalues -- 1.93279 1.93279 1.98904 2.14876 2.14876 Alpha virt. eigenvalues -- 2.29926 2.32506 2.33075 2.33075 2.34720 Alpha virt. eigenvalues -- 2.34720 2.35662 2.37698 2.37698 2.44110 Alpha virt. eigenvalues -- 2.47257 2.49612 2.49612 2.59837 2.59838 Alpha virt. eigenvalues -- 2.71124 2.71126 2.73530 2.90046 2.90046 Alpha virt. eigenvalues -- 2.90131 3.11332 3.14805 3.14806 3.15227 Alpha virt. eigenvalues -- 3.44216 3.44216 3.56575 3.62923 3.62923 Alpha virt. eigenvalues -- 4.02041 4.16627 4.16628 4.31311 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31547 -14.31547 -14.31546 -6.74680 -6.74679 1 1 H 1S -0.00013 0.00015 0.00009 -0.00021 -0.00009 2 2S 0.00024 -0.00031 -0.00023 0.00032 -0.00013 3 3PX 0.00004 -0.00003 -0.00001 -0.00001 0.00038 4 3PY 0.00006 -0.00006 -0.00001 0.00032 -0.00025 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.00001 0.00000 0.00001 -0.00047 -0.00049 7 2S 0.00000 0.00002 0.00005 0.00391 0.00127 8 3PX -0.00001 0.00001 0.00001 0.00000 0.00003 9 3PY 0.00001 0.00000 -0.00002 -0.00005 0.00010 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.00001 -0.00009 0.00020 -0.00022 -0.00005 12 2S 0.00001 0.00013 -0.00043 0.00008 0.00052 13 3PX -0.00001 -0.00007 0.00008 -0.00015 -0.00031 14 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00001 0.00000 0.00001 -0.00047 -0.00049 17 2S 0.00001 0.00002 0.00005 0.00391 0.00126 18 3PX 0.00001 0.00001 0.00001 0.00000 0.00003 19 3PY 0.00001 0.00000 0.00002 0.00005 -0.00010 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00016 0.00013 0.00009 -0.00021 -0.00009 22 2S -0.00030 -0.00026 -0.00022 0.00032 -0.00013 23 3PX -0.00005 -0.00002 -0.00001 -0.00001 0.00038 24 3PY 0.00007 0.00005 0.00001 -0.00032 0.00025 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00001 0.00001 -0.00078 0.00035 27 2S 0.00000 0.00003 0.00005 0.00372 0.00177 28 3PX 0.00000 -0.00002 -0.00001 0.00004 -0.00016 29 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00001 0.39633 0.58228 32 2S 0.00011 0.00004 0.00022 0.02269 0.03320 33 2PX -0.00031 -0.00032 0.00002 -0.00060 -0.00068 34 2PY 0.00000 0.00014 -0.00035 -0.00111 -0.00100 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00042 0.00001 -0.00058 -0.00261 -0.00620 37 3PX 0.00024 0.00021 -0.00007 -0.00266 -0.00095 38 3PY 0.00001 -0.00017 0.00016 -0.00518 -0.00012 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00023 0.00014 0.00015 -0.00314 -0.00531 41 4YY -0.00003 -0.00011 0.00019 -0.00306 -0.00489 42 4ZZ -0.00004 0.00000 -0.00006 -0.00405 -0.00600 43 4XY 0.00000 0.00008 -0.00014 0.00034 -0.00030 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 0.39546 0.57727 47 2S -0.00010 0.00005 0.00022 0.02264 0.03291 48 2PX 0.00025 -0.00038 0.00001 -0.00060 -0.00067 49 2PY -0.00001 -0.00014 0.00035 0.00111 0.00099 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00040 -0.00007 -0.00059 -0.00260 -0.00614 52 3PX -0.00020 0.00025 -0.00007 -0.00267 -0.00096 53 3PY 0.00004 0.00017 -0.00016 0.00518 0.00014 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00019 0.00018 0.00015 -0.00313 -0.00526 56 4YY 0.00001 -0.00012 0.00019 -0.00305 -0.00485 57 4ZZ 0.00004 -0.00001 -0.00007 -0.00404 -0.00595 58 4XY -0.00001 -0.00008 0.00014 -0.00034 0.00030 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 0.81997 -0.55973 62 2S 0.00002 0.00020 0.00014 0.04681 -0.03182 63 2PX 0.00003 0.00028 0.00018 0.00198 -0.00072 64 2PY 0.00048 -0.00004 -0.00001 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00006 -0.00067 -0.00027 -0.00771 0.00753 67 3PX -0.00002 -0.00017 0.00000 0.00427 0.00474 68 3PY -0.00036 0.00003 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00001 0.00007 0.00004 -0.00689 0.00573 71 4YY 0.00003 0.00027 0.00015 -0.00700 0.00480 72 4ZZ -0.00001 -0.00007 -0.00003 -0.00843 0.00580 73 4XY 0.00023 -0.00002 0.00000 0.00000 0.00000 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 -0.03053 -0.46203 0.87797 0.00003 -0.00029 77 2S -0.00107 -0.01615 0.03085 0.00097 0.00020 78 2PX -0.00002 -0.00022 0.00039 -0.00031 -0.00025 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00015 -0.00216 0.00386 -0.00844 -0.00188 82 3PX 0.00001 0.00015 0.00004 0.00434 0.00245 83 3PY -0.00003 0.00000 0.00000 0.00000 -0.00001 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00025 0.00384 -0.00746 0.00022 -0.00042 86 4YY 0.00026 0.00401 -0.00766 0.00047 -0.00007 87 4ZZ 0.00026 0.00397 -0.00747 0.00060 0.00028 88 4XY 0.00003 0.00000 0.00000 0.00000 0.00000 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 -0.63860 0.68138 0.33637 -0.00012 0.00011 92 2S -0.02237 0.02392 0.01187 0.00089 0.00041 93 2PX 0.00015 -0.00015 -0.00007 0.00012 0.00022 94 2PY 0.00026 -0.00027 -0.00012 0.00036 -0.00005 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00290 0.00303 0.00140 -0.00782 -0.00355 97 3PX -0.00004 0.00002 -0.00007 -0.00154 -0.00290 98 3PY -0.00009 0.00000 -0.00010 -0.00460 0.00012 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00552 -0.00588 -0.00295 0.00018 0.00046 101 4YY 0.00539 -0.00583 -0.00291 0.00015 0.00004 102 4ZZ 0.00546 -0.00580 -0.00284 0.00063 0.00021 103 4XY -0.00009 0.00010 0.00002 -0.00024 0.00014 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 0.75926 0.55452 0.31822 -0.00012 0.00011 107 2S 0.02661 0.01947 0.01123 0.00089 0.00041 108 2PX -0.00018 -0.00012 -0.00007 0.00012 0.00022 109 2PY 0.00031 0.00022 0.00011 -0.00036 0.00005 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00344 0.00245 0.00132 -0.00782 -0.00354 112 3PX 0.00004 0.00002 -0.00007 -0.00155 -0.00291 113 3PY -0.00009 0.00002 0.00010 0.00460 -0.00012 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00656 -0.00478 -0.00279 0.00018 0.00046 116 4YY -0.00643 -0.00475 -0.00276 0.00015 0.00003 117 4ZZ -0.00649 -0.00472 -0.00268 0.00063 0.00021 118 4XY -0.00011 -0.00008 -0.00001 0.00024 -0.00014 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 -- -6.74679 -0.88856 -0.83516 -0.83516 -0.55137 1 1 H 1S 0.00002 0.07131 0.12236 -0.05697 0.15888 2 2S 0.00040 0.00671 0.02547 -0.01186 0.08545 3 3PX 0.00034 0.00472 0.00782 -0.00361 0.00417 4 3PY 0.00004 0.00817 0.01351 -0.00631 0.00723 5 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 6 2 H 1S -0.00052 0.01312 0.01119 0.00784 0.01441 7 2S -0.00030 -0.00099 -0.00165 -0.00116 0.00444 8 3PX -0.00011 -0.00090 -0.00171 0.00059 -0.00110 9 3PY 0.00010 0.00156 0.00102 0.00175 0.00190 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00000 0.07131 -0.01184 0.13445 0.15888 12 2S 0.00000 0.00671 -0.00246 0.02799 0.08545 13 3PX 0.00000 -0.00944 0.00151 -0.01715 -0.00834 14 3PY -0.00056 0.00000 -0.00003 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 16 4 H 1S 0.00051 0.01312 -0.01239 0.00577 0.01441 17 2S 0.00032 -0.00099 0.00182 -0.00085 0.00444 18 3PX 0.00011 -0.00090 0.00158 0.00088 -0.00110 19 3PY 0.00010 -0.00156 0.00131 -0.00154 -0.00190 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 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118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3S 0.41242 112 3PX 0.00000 0.09663 113 3PY 0.00000 0.00000 0.09578 114 3PZ 0.00000 0.00000 0.00000 0.32850 115 4XX -0.00348 0.00000 0.00000 0.00000 0.00049 116 4YY -0.00317 0.00000 0.00000 0.00000 -0.00001 117 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00010 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4YY 0.00058 117 4ZZ 0.00005 0.00060 118 4XY 0.00000 0.00000 0.00065 119 4XZ 0.00000 0.00000 0.00000 0.00010 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00007 Gross orbital populations: 1 1 1 H 1S 0.52088 2 2S 0.20144 3 3PX 0.00807 4 3PY 0.01221 5 3PZ 0.00700 6 2 H 1S 0.52870 7 2S 0.55199 8 3PX 0.00160 9 3PY 0.00395 10 3PZ 0.00052 11 3 H 1S 0.52088 12 2S 0.20144 13 3PX 0.01428 14 3PY 0.00600 15 3PZ 0.00700 16 4 H 1S 0.52870 17 2S 0.55199 18 3PX 0.00160 19 3PY 0.00395 20 3PZ 0.00052 21 5 H 1S 0.52088 22 2S 0.20144 23 3PX 0.00807 24 3PY 0.01221 25 3PZ 0.00700 26 6 H 1S 0.52870 27 2S 0.55199 28 3PX 0.00513 29 3PY 0.00042 30 3PZ 0.00052 31 7 B 1S 1.99177 32 2S 0.54677 33 2PX 0.61136 34 2PY 0.63444 35 2PZ 0.25165 36 3S 0.24549 37 3PX 0.05926 38 3PY 0.09917 39 3PZ 0.16728 40 4XX 0.02927 41 4YY 0.02597 42 4ZZ -0.02133 43 4XY 0.02978 44 4XZ 0.01361 45 4YZ 0.00820 46 8 B 1S 1.99177 47 2S 0.54677 48 2PX 0.61134 49 2PY 0.63446 50 2PZ 0.25165 51 3S 0.24549 52 3PX 0.05926 53 3PY 0.09917 54 3PZ 0.16728 55 4XX 0.02927 56 4YY 0.02597 57 4ZZ -0.02133 58 4XY 0.02978 59 4XZ 0.01361 60 4YZ 0.00820 61 9 B 1S 1.99177 62 2S 0.54677 63 2PX 0.64600 64 2PY 0.59979 65 2PZ 0.25165 66 3S 0.24550 67 3PX 0.11914 68 3PY 0.03931 69 3PZ 0.16729 70 4XX 0.02267 71 4YY 0.02928 72 4ZZ -0.02133 73 4XY 0.03307 74 4XZ 0.00550 75 4YZ 0.01632 76 10 N 1S 1.99164 77 2S 0.77181 78 2PX 0.80679 79 2PY 0.88748 80 2PZ 0.86381 81 3S 0.79855 82 3PX 0.35000 83 3PY 0.33526 84 3PZ 0.68624 85 4XX -0.00372 86 4YY -0.00295 87 4ZZ -0.01870 88 4XY 0.00303 89 4XZ 0.00056 90 4YZ 0.00113 91 11 N 1S 1.99164 92 2S 0.77181 93 2PX 0.86731 94 2PY 0.82697 95 2PZ 0.86381 96 3S 0.79855 97 3PX 0.33896 98 3PY 0.34631 99 3PZ 0.68624 100 4XX -0.00505 101 4YY -0.00543 102 4ZZ -0.01870 103 4XY 0.00683 104 4XZ 0.00099 105 4YZ 0.00070 106 12 N 1S 1.99164 107 2S 0.77181 108 2PX 0.86731 109 2PY 0.82696 110 2PZ 0.86381 111 3S 0.79855 112 3PX 0.33895 113 3PY 0.34632 114 3PZ 0.68624 115 4XX -0.00505 116 4YY -0.00543 117 4ZZ -0.01870 118 4XY 0.00683 119 4XZ 0.00099 120 4YZ 0.00070 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455261 -0.003445 -0.000107 0.000008 -0.000107 -0.003446 2 H -0.003445 0.779617 -0.003445 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003445 0.455262 -0.003445 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003445 0.779617 -0.003445 -0.000098 5 H -0.000107 0.000008 -0.000107 -0.003445 0.455262 -0.003445 6 H -0.003446 -0.000098 0.000008 -0.000098 -0.003445 0.779616 7 B 0.000833 0.002908 -0.030045 0.383122 -0.030046 0.002908 8 B -0.030045 0.383122 -0.030046 0.002909 0.000833 0.002908 9 B -0.030047 0.002909 0.000833 0.002908 -0.030046 0.383123 10 N 0.002242 -0.037327 0.356211 -0.037329 0.002242 -0.000062 11 N 0.356213 -0.037329 0.002242 -0.000062 0.002242 -0.037325 12 N 0.002242 -0.000062 0.002242 -0.037327 0.356213 -0.037327 7 8 9 10 11 12 1 H 0.000833 -0.030045 -0.030047 0.002242 0.356213 0.002242 2 H 0.002908 0.383122 0.002909 -0.037327 -0.037329 -0.000062 3 H -0.030045 -0.030046 0.000833 0.356211 0.002242 0.002242 4 H 0.383122 0.002909 0.002908 -0.037329 -0.000062 -0.037327 5 H -0.030046 0.000833 -0.030046 0.002242 0.002242 0.356213 6 H 0.002908 0.002908 0.383123 -0.000062 -0.037325 -0.037327 7 B 3.477719 -0.009027 -0.009021 0.460189 -0.017048 0.460202 8 B -0.009027 3.477719 -0.009021 0.460200 0.460191 -0.017048 9 B -0.009021 -0.009021 3.477739 -0.017051 0.460201 0.460190 10 N 0.460189 0.460200 -0.017051 6.334881 -0.026627 -0.026627 11 N -0.017048 0.460191 0.460201 -0.026627 6.334869 -0.026631 12 N 0.460202 -0.017048 0.460190 -0.026627 -0.026631 6.334869 Mulliken charges: 1 1 H 0.250399 2 H -0.086759 3 H 0.250399 4 H -0.086759 5 H 0.250399 6 H -0.086762 7 B 0.307306 8 B 0.307306 9 B 0.307284 10 N -0.470943 11 N -0.470935 12 N -0.470935 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220547 8 B 0.220546 9 B 0.220523 10 N -0.220544 11 N -0.220536 12 N -0.220536 Electronic spatial extent (au): = 1355.7998 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2455 YY= -33.2454 ZZ= -36.8213 XY= -0.0001 XZ= 0.0011 YZ= -0.0023 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1919 YY= 1.1920 ZZ= -2.3839 XY= -0.0001 XZ= 0.0011 YZ= -0.0023 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 69.9706 YYY= -235.0427 ZZZ= 0.0543 XYY= 4.1279 XXY= -78.3504 XXZ= 0.0195 XZZ= 20.5174 YZZ= -86.7755 YYZ= 0.0011 XYZ= 0.0131 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -397.8902 YYYY= -1411.6955 ZZZZ= -36.6054 XXXY= 164.9006 XXXZ= -0.0779 YYYX= 29.1841 YYYZ= 0.1212 ZZZX= -0.0768 ZZZY= 0.2228 XXYY= -280.2191 XXZZ= -73.1858 YYZZ= -266.2545 XXYZ= 0.0602 YYXZ= 0.0435 ZZXY= 48.3526 N-N= 1.977509914295D+02 E-N=-9.595042702870D+02 KE= 2.403803159274D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.315468 21.954826 2 O -14.315467 21.954812 3 O -14.315463 21.954772 4 O -6.746803 10.796441 5 O -6.746794 10.795134 6 O -6.746792 10.794923 7 O -0.888562 1.825037 8 O -0.835161 1.979267 9 O -0.835160 1.979268 10 O -0.551369 1.276527 11 O -0.524560 1.473245 12 O -0.524558 1.473232 13 O -0.434035 1.481396 14 O -0.434033 1.481409 15 O -0.432013 1.596657 16 O -0.386444 0.902756 17 O -0.361337 1.143112 18 O -0.319922 1.188210 19 O -0.319921 1.188207 20 O -0.275933 1.475464 21 O -0.275932 1.475463 22 V 0.024227 1.052972 23 V 0.024229 1.052971 24 V 0.089516 1.039860 25 V 0.118247 1.085538 26 V 0.118248 1.085539 27 V 0.124960 1.392359 28 V 0.168969 1.091877 29 V 0.196421 1.111676 30 V 0.196421 1.111673 31 V 0.242531 0.752664 32 V 0.271828 1.069747 33 V 0.271830 1.069748 34 V 0.286905 1.027053 35 V 0.345618 1.607834 36 V 0.345625 1.607831 37 V 0.421022 1.588892 38 V 0.455043 1.253714 39 V 0.455044 1.253713 40 V 0.479098 1.517003 41 V 0.479100 1.516999 42 V 0.500902 1.391635 43 V 0.553080 2.133328 44 V 0.553082 2.133340 45 V 0.636820 3.007828 46 V 0.670188 2.913993 47 V 0.763907 2.072846 48 V 0.763913 2.072846 49 V 0.790173 2.857719 50 V 0.790174 2.857714 51 V 0.838003 2.552806 52 V 0.838004 2.552801 53 V 0.874196 1.924608 54 V 0.880294 2.876472 55 V 0.884956 2.848953 56 V 0.889081 2.602118 57 V 0.889081 2.602122 58 V 1.020880 2.261581 59 V 1.072165 2.406984 60 V 1.072169 2.406985 61 V 1.093471 2.039204 62 V 1.110842 2.632613 63 V 1.128965 2.032481 64 V 1.209629 2.101174 65 V 1.209630 2.101176 66 V 1.247139 2.313132 67 V 1.247139 2.313122 68 V 1.308526 2.291443 69 V 1.308532 2.291455 70 V 1.310238 2.176801 71 V 1.421710 2.745487 72 V 1.421714 2.745488 73 V 1.498488 2.514538 74 V 1.662769 3.325478 75 V 1.744791 3.159200 76 V 1.744799 3.159181 77 V 1.802686 3.023903 78 V 1.802687 3.023868 79 V 1.848008 2.818063 80 V 1.848013 2.818066 81 V 1.914043 2.886487 82 V 1.932788 3.310640 83 V 1.932794 3.310674 84 V 1.989042 3.270353 85 V 2.148758 3.311273 86 V 2.148759 3.311278 87 V 2.299262 3.603882 88 V 2.325056 3.123945 89 V 2.330753 3.548037 90 V 2.330754 3.548033 91 V 2.347201 3.141070 92 V 2.347201 3.141070 93 V 2.356617 3.796497 94 V 2.376977 3.711799 95 V 2.376980 3.711802 96 V 2.441104 3.419803 97 V 2.472575 3.627513 98 V 2.496116 3.783782 99 V 2.496118 3.783784 100 V 2.598372 3.553957 101 V 2.598375 3.553962 102 V 2.711245 4.140617 103 V 2.711256 4.140640 104 V 2.735295 3.729402 105 V 2.900456 4.501646 106 V 2.900458 4.501630 107 V 2.901310 4.661474 108 V 3.113315 4.564228 109 V 3.148054 4.608655 110 V 3.148056 4.608657 111 V 3.152267 5.005721 112 V 3.442155 5.692684 113 V 3.442164 5.692657 114 V 3.565752 6.696855 115 V 3.629228 7.638332 116 V 3.629235 7.638371 117 V 4.020415 7.867884 118 V 4.166272 9.795295 119 V 4.166277 9.795275 120 V 4.313113 8.870761 Total kinetic energy from orbitals= 2.403803159274D+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 ( 268434640 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.56572 0.16533 2 H 1 S Ryd( 2S) 0.00101 0.62895 3 H 1 px Ryd( 2p) 0.00040 2.65625 4 H 1 py Ryd( 2p) 0.00049 2.94730 5 H 1 pz Ryd( 2p) 0.00039 2.26813 6 H 2 S Val( 1S) 1.07584 0.00993 7 H 2 S Ryd( 2S) 0.00025 0.73751 8 H 2 px Ryd( 2p) 0.00011 2.54029 9 H 2 py Ryd( 2p) 0.00032 2.82216 10 H 2 pz Ryd( 2p) 0.00001 2.22592 11 H 3 S Val( 1S) 0.56572 0.16532 12 H 3 S Ryd( 2S) 0.00101 0.62896 13 H 3 px Ryd( 2p) 0.00053 3.09287 14 H 3 py Ryd( 2p) 0.00035 2.51069 15 H 3 pz Ryd( 2p) 0.00039 2.26813 16 H 4 S Val( 1S) 1.07584 0.00993 17 H 4 S Ryd( 2S) 0.00025 0.73751 18 H 4 px Ryd( 2p) 0.00011 2.54036 19 H 4 py Ryd( 2p) 0.00032 2.82209 20 H 4 pz Ryd( 2p) 0.00001 2.22592 21 H 5 S Val( 1S) 0.56572 0.16532 22 H 5 S Ryd( 2S) 0.00101 0.62895 23 H 5 px Ryd( 2p) 0.00040 2.65620 24 H 5 py Ryd( 2p) 0.00049 2.94734 25 H 5 pz Ryd( 2p) 0.00039 2.26812 26 H 6 S Val( 1S) 1.07584 0.00993 27 H 6 S Ryd( 2S) 0.00025 0.73750 28 H 6 px Ryd( 2p) 0.00042 2.96303 29 H 6 py Ryd( 2p) 0.00001 2.39942 30 H 6 pz Ryd( 2p) 0.00001 2.22592 31 B 7 S Cor( 1S) 1.99917 -6.65183 32 B 7 S Val( 2S) 0.62936 0.07002 33 B 7 S Ryd( 3S) 0.00092 0.77038 34 B 7 S Ryd( 4S) 0.00018 3.14011 35 B 7 px Val( 2p) 0.54931 0.19362 36 B 7 px Ryd( 3p) 0.00446 0.49239 37 B 7 py Val( 2p) 0.68983 0.19756 38 B 7 py Ryd( 3p) 0.00365 0.57869 39 B 7 pz Val( 2p) 0.37018 0.01427 40 B 7 pz Ryd( 3p) 0.00048 0.44321 41 B 7 dxy Ryd( 3d) 0.00150 2.20032 42 B 7 dxz Ryd( 3d) 0.00102 1.56182 43 B 7 dyz Ryd( 3d) 0.00072 1.52589 44 B 7 dx2y2 Ryd( 3d) 0.00177 2.08653 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) 0.62936 0.07002 48 B 8 S Ryd( 3S) 0.00092 0.77038 49 B 8 S Ryd( 4S) 0.00018 3.14011 50 B 8 px Val( 2p) 0.54927 0.19361 51 B 8 px Ryd( 3p) 0.00446 0.49237 52 B 8 py Val( 2p) 0.68987 0.19757 53 B 8 py Ryd( 3p) 0.00365 0.57870 54 B 8 pz Val( 2p) 0.37018 0.01427 55 B 8 pz Ryd( 3p) 0.00048 0.44321 56 B 8 dxy Ryd( 3d) 0.00150 2.20027 57 B 8 dxz Ryd( 3d) 0.00102 1.56182 58 B 8 dyz Ryd( 3d) 0.00072 1.52589 59 B 8 dx2y2 Ryd( 3d) 0.00177 2.08658 60 B 8 dz2 Ryd( 3d) 0.00050 1.90433 61 B 9 S Cor( 1S) 1.99917 -6.65184 62 B 9 S Val( 2S) 0.62937 0.07001 63 B 9 S Ryd( 3S) 0.00092 0.77033 64 B 9 S Ryd( 4S) 0.00018 3.14017 65 B 9 px Val( 2p) 0.76013 0.19954 66 B 9 px Ryd( 3p) 0.00325 0.62182 67 B 9 py Val( 2p) 0.47900 0.19163 68 B 9 py Ryd( 3p) 0.00486 0.44923 69 B 9 pz Val( 2p) 0.37018 0.01426 70 B 9 pz Ryd( 3p) 0.00048 0.44320 71 B 9 dxy Ryd( 3d) 0.00190 2.02967 72 B 9 dxz Ryd( 3d) 0.00057 1.50792 73 B 9 dyz Ryd( 3d) 0.00118 1.57977 74 B 9 dx2y2 Ryd( 3d) 0.00136 2.25714 75 B 9 dz2 Ryd( 3d) 0.00050 1.90431 76 N 10 S Cor( 1S) 1.99943 -14.13061 77 N 10 S Val( 2S) 1.38320 -0.58958 78 N 10 S Ryd( 3S) 0.00034 1.59075 79 N 10 S Ryd( 4S) 0.00002 3.78957 80 N 10 px Val( 2p) 1.48621 -0.22335 81 N 10 px Ryd( 3p) 0.00238 1.28103 82 N 10 py Val( 2p) 1.60175 -0.28169 83 N 10 py Ryd( 3p) 0.00094 1.15452 84 N 10 pz Val( 2p) 1.62703 -0.22314 85 N 10 pz Ryd( 3p) 0.00005 0.82006 86 N 10 dxy Ryd( 3d) 0.00014 2.54172 87 N 10 dxz Ryd( 3d) 0.00007 1.94402 88 N 10 dyz Ryd( 3d) 0.00004 1.98335 89 N 10 dx2y2 Ryd( 3d) 0.00039 2.73159 90 N 10 dz2 Ryd( 3d) 0.00040 2.36146 91 N 11 S Cor( 1S) 1.99943 -14.13061 92 N 11 S Val( 2S) 1.38320 -0.58958 93 N 11 S Ryd( 3S) 0.00034 1.59076 94 N 11 S Ryd( 4S) 0.00002 3.78953 95 N 11 px Val( 2p) 1.57286 -0.26710 96 N 11 px Ryd( 3p) 0.00130 1.18614 97 N 11 py Val( 2p) 1.51510 -0.23794 98 N 11 py Ryd( 3p) 0.00202 1.24940 99 N 11 pz Val( 2p) 1.62702 -0.22314 100 N 11 pz Ryd( 3p) 0.00005 0.82006 101 N 11 dxy Ryd( 3d) 0.00033 2.68412 102 N 11 dxz Ryd( 3d) 0.00005 1.97351 103 N 11 dyz Ryd( 3d) 0.00006 1.95385 104 N 11 dx2y2 Ryd( 3d) 0.00021 2.58917 105 N 11 dz2 Ryd( 3d) 0.00040 2.36145 106 N 12 S Cor( 1S) 1.99943 -14.13061 107 N 12 S Val( 2S) 1.38320 -0.58958 108 N 12 S Ryd( 3S) 0.00034 1.59077 109 N 12 S Ryd( 4S) 0.00002 3.78953 110 N 12 px Val( 2p) 1.57287 -0.26711 111 N 12 px Ryd( 3p) 0.00130 1.18613 112 N 12 py Val( 2p) 1.51509 -0.23793 113 N 12 py Ryd( 3p) 0.00202 1.24940 114 N 12 pz Val( 2p) 1.62702 -0.22314 115 N 12 pz Ryd( 3p) 0.00005 0.82006 116 N 12 dxy Ryd( 3d) 0.00033 2.68409 117 N 12 dxz Ryd( 3d) 0.00005 1.97352 118 N 12 dyz Ryd( 3d) 0.00006 1.95384 119 N 12 dx2y2 Ryd( 3d) 0.00021 2.58919 120 N 12 dz2 Ryd( 3d) 0.00040 2.36145 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43200 0.00000 0.56572 0.00228 0.56800 H 2 -0.07654 0.00000 1.07584 0.00069 1.07654 H 3 0.43200 0.00000 0.56572 0.00228 0.56800 H 4 -0.07654 0.00000 1.07584 0.00069 1.07654 H 5 0.43200 0.00000 0.56572 0.00228 0.56800 H 6 -0.07654 0.00000 1.07584 0.00069 1.07654 B 7 0.74694 1.99917 2.23868 0.01521 4.25306 B 8 0.74694 1.99917 2.23868 0.01521 4.25306 B 9 0.74694 1.99917 2.23868 0.01521 4.25306 N 10 -1.10240 1.99943 6.09819 0.00478 8.10240 N 11 -1.10240 1.99943 6.09819 0.00478 8.10240 N 12 -1.10240 1.99943 6.09819 0.00478 8.10240 ======================================================================= * Total * 0.00000 11.99579 29.93531 0.06890 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93531 ( 99.7844% of 30) Natural Minimal Basis 41.93110 ( 99.8359% of 42) Natural Rydberg Basis 0.06890 ( 0.1641% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.57) H 2 1S( 1.08) H 3 1S( 0.57) H 4 1S( 1.08) H 5 1S( 0.57) H 6 1S( 1.08) 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 40.69812 1.30188 6 12 0 3 3 3 0.03 2(2) 1.90 40.69812 1.30188 6 12 0 3 3 3 0.03 3(1) 1.80 41.27964 0.72036 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28384 ( 97.613% of 30) ================== ============================ Total Lewis 41.27964 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67710 ( 1.612% of 42) Rydberg non-Lewis 0.04326 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72036 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98494) BD ( 1) H 1 - N 11 ( 28.08%) 0.5299* H 1 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0148 -0.0256 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 0.4392 0.0065 0.7606 0.0113 -0.0003 0.0000 -0.0105 0.0000 0.0000 0.0061 0.0119 2. (1.98670) BD ( 1) H 2 - B 8 ( 54.03%) 0.7351* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0096 0.0166 0.0000 ( 45.97%) 0.6780* B 8 s( 37.47%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.3949 -0.0135 -0.6841 0.0233 0.0006 0.0000 -0.0204 0.0000 0.0000 -0.0118 -0.0098 3. (1.98494) BD ( 1) H 3 - N 10 ( 28.08%) 0.5299* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0295 0.0000 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 0.8782 0.0130 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0122 -0.0119 4. (1.98670) BD ( 1) H 4 - B 7 ( 54.03%) 0.7351* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0096 -0.0166 0.0000 ( 45.97%) 0.6780* B 7 s( 37.47%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.3950 -0.0135 0.6840 -0.0233 -0.0003 0.0000 0.0204 0.0000 0.0000 -0.0118 -0.0098 5. (1.98494) BD ( 1) H 5 - N 12 ( 28.08%) 0.5299* H 5 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0148 -0.0256 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 -0.4391 -0.0065 0.7606 0.0113 -0.0006 0.0000 -0.0105 0.0000 0.0000 -0.0061 -0.0119 6. (1.98670) BD ( 1) H 6 - B 9 ( 54.03%) 0.7351* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0192 0.0000 0.0000 ( 45.97%) 0.6780* B 9 s( 37.47%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.7899 0.0269 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0236 -0.0098 7. (1.98437) 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 0.5588 -0.0174 0.0032 0.3932 0.0538 -0.7260 -0.0213 0.0006 0.0000 -0.0360 0.0000 -0.0001 -0.0273 -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 -0.3378 0.0159 0.7071 -0.0001 -0.0006 0.0000 -0.0057 0.0000 0.0000 -0.0044 -0.0085 8. (1.98437) 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 0.5588 -0.0174 0.0032 -0.8253 -0.0453 -0.0223 0.0360 -0.0002 0.0000 0.0057 0.0000 0.0000 0.0449 -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 0.7813 -0.0080 0.0609 0.0137 0.0002 0.0000 0.0009 0.0000 0.0000 0.0071 -0.0085 9. (1.82090) BD ( 2) B 7 - N 12 ( 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 -0.0003 0.0000 0.0006 0.0000 0.9976 -0.0315 0.0000 -0.0607 -0.0096 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 -0.0003 0.0000 0.0006 0.0000 1.0000 -0.0003 0.0000 0.0027 -0.0037 0.0000 0.0000 10. (1.98437) 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 -0.5588 0.0174 -0.0032 -0.3933 -0.0538 -0.7259 -0.0213 0.0003 0.0000 -0.0360 0.0000 0.0000 0.0273 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 0.3379 -0.0159 0.7071 -0.0001 -0.0003 0.0000 -0.0057 0.0000 0.0000 0.0044 0.0085 11. (1.82090) BD ( 2) B 8 - N 10 ( 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 -0.0003 0.0000 0.0006 0.0000 0.9976 -0.0315 0.0000 0.0220 0.0573 0.0000 -0.0001 ( 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 -0.0003 0.0000 0.0006 0.0000 1.0000 -0.0003 0.0000 -0.0046 -0.0005 0.0000 0.0000 12. (1.98437) 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 0.5588 -0.0174 0.0032 -0.8253 -0.0453 0.0224 -0.0360 -0.0003 0.0000 -0.0057 0.0000 0.0000 0.0449 -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 0.7813 -0.0080 -0.0610 -0.0137 0.0003 0.0000 -0.0009 0.0000 0.0000 0.0071 -0.0085 13. (1.98437) 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 -0.5588 0.0174 -0.0032 -0.4320 0.0085 0.7036 0.0572 -0.0006 0.0000 0.0417 0.0000 0.0000 0.0175 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 0.4434 0.0079 -0.6462 0.0138 0.0005 0.0000 0.0067 0.0000 0.0000 0.0028 0.0085 14. (1.82090) 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 -0.0003 0.0000 0.0006 0.0000 0.9976 -0.0315 0.0000 0.0386 -0.0477 0.0000 0.0001 ( 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 -0.0003 0.0000 0.0006 0.0000 1.0000 -0.0003 0.0000 0.0019 0.0042 0.0000 0.0000 15. (1.98437) 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 -0.5588 0.0174 -0.0032 -0.4321 0.0085 -0.7035 -0.0572 0.0003 0.0000 -0.0417 0.0000 0.0000 0.0175 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 0.4435 0.0079 0.6461 -0.0138 -0.0003 0.0000 -0.0067 0.0000 0.0000 0.0028 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 0.0001 0.0000 0.0002 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 0.0001 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 0.0000 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 0.0000 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 -0.0001 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. (0.00102) RY*( 1) H 1 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.0598 -0.1035 0.0001 23. (0.00039) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0003 0.0006 1.0000 24. (0.00035) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.8660 -0.5000 0.0006 25. (0.00001) RY*( 4) H 1 s( 1.52%)p64.95( 98.48%) 26. (0.00025) RY*( 1) H 2 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0175 -0.0302 0.0000 27. (0.00001) RY*( 2) H 2 s( 0.04%)p99.99( 99.96%) 28. (0.00001) RY*( 3) H 2 s( 0.12%)p99.99( 99.88%) 29. (0.00001) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 30. (0.00102) RY*( 1) H 3 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1195 0.0000 0.0000 31. (0.00039) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0003 0.0006 1.0000 32. (0.00035) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 -0.0006 33. (0.00001) RY*( 4) H 3 s( 1.52%)p64.95( 98.48%) 34. (0.00025) RY*( 1) H 4 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0174 0.0302 0.0000 35. (0.00001) RY*( 2) H 4 s( 0.04%)p99.99( 99.96%) 36. (0.00001) RY*( 3) H 4 s( 0.12%)p99.99( 99.88%) 37. (0.00001) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 38. (0.00102) RY*( 1) H 5 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.0598 0.1035 -0.0001 39. (0.00039) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0003 0.0006 1.0000 40. (0.00035) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.8660 0.5000 0.0000 41. (0.00001) RY*( 4) H 5 s( 1.52%)p64.95( 98.48%) 42. (0.00025) RY*( 1) H 6 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0349 0.0000 0.0000 43. (0.00001) RY*( 2) H 6 s( 0.16%)p99.99( 99.84%) 44. (0.00001) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 45. (0.00001) RY*( 4) H 6 s( 0.00%)p 1.00(100.00%) 46. (0.00332) RY*( 1) B 7 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0300 -0.0202 -0.4471 -0.0349 -0.7743 0.0000 0.0004 0.3830 -0.0003 -0.0001 -0.2211 -0.0480 47. (0.00273) 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 -0.0709 0.8630 0.0409 -0.4983 0.0000 0.0006 -0.0067 0.0000 0.0000 -0.0117 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 0.0000 0.0476 -0.0161 0.0007 0.8695 -0.4913 0.0000 0.0010 49. (0.00072) RY*( 4) B 7 s( 86.71%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0145 0.9311 0.0054 -0.0149 0.0857 -0.0258 0.1484 0.0000 -0.0001 0.2762 -0.0002 0.0000 -0.1594 0.0305 50. (0.00042) RY*( 5) B 7 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0499 0.0158 -0.0288 -0.0091 0.0000 0.0000 0.4990 0.0000 0.0007 0.8645 0.0000 51. (0.00021) RY*( 6) B 7 s( 86.73%)p 0.02( 1.84%)d 0.13( 11.43%) 0.0000 -0.0031 0.1351 0.9214 0.0039 -0.0676 0.0067 -0.1172 0.0000 0.0000 -0.2926 0.0002 0.0000 0.1689 0.0137 52. (0.00012) RY*( 7) B 7 s( 0.00%)p 1.00( 63.21%)d 0.58( 36.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0005 0.0025 0.7951 0.0000 -0.2873 -0.5342 0.0004 0.0004 53. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 36.91%)d 1.71( 63.09%) 54. (0.00000) RY*( 9) B 7 s( 26.29%)p 0.57( 15.00%)d 2.23( 58.72%) 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( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0300 -0.0202 -0.4470 0.0349 0.7744 0.0000 -0.0006 -0.3829 0.0002 -0.0003 -0.2211 -0.0480 57. (0.00273) 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 -0.0709 0.8631 -0.0409 0.4982 0.0000 0.0000 0.0067 0.0000 0.0000 -0.0116 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 0.0162 0.0004 0.8603 0.5074 -0.0006 -0.0001 59. (0.00072) RY*( 4) B 8 s( 86.71%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0145 0.9311 0.0054 -0.0149 0.0857 0.0258 -0.1484 0.0000 0.0001 -0.2761 0.0001 -0.0002 -0.1595 0.0305 60. (0.00042) RY*( 5) B 8 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0499 0.0158 0.0288 0.0091 0.0000 0.0000 -0.4992 0.0006 0.0004 0.8644 0.0000 61. (0.00021) RY*( 6) B 8 s( 86.73%)p 0.02( 1.84%)d 0.13( 11.43%) 0.0000 -0.0031 0.1351 0.9214 0.0039 -0.0676 -0.0067 0.1172 0.0000 -0.0001 0.2926 -0.0001 0.0002 0.1690 0.0137 62. (0.00012) RY*( 7) B 8 s( 0.00%)p 1.00( 63.21%)d 0.58( 36.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0005 0.0025 0.7951 -0.0004 -0.3191 0.5158 -0.0002 -0.0007 63. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 36.91%)d 1.71( 63.09%) 64. (0.00000) RY*( 9) B 8 s( 26.29%)p 0.57( 15.00%)d 2.23( 58.72%) 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( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0300 0.0403 0.8941 0.0000 -0.0001 0.0000 0.0003 0.0000 0.0002 0.0002 0.4422 -0.0480 67. (0.00273) 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 0.0000 0.0001 -0.0819 0.9966 0.0001 -0.0006 0.0135 0.0000 0.0000 0.0000 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 -0.0162 -0.0003 -0.0093 0.9987 -0.0006 -0.0011 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 0.0297 -0.1714 0.0000 0.0000 0.0000 -0.0001 -0.0001 0.0001 0.0002 0.3188 0.0305 70. (0.00042) RY*( 5) B 9 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0576 -0.0182 0.0000 0.0000 0.9982 -0.0006 0.0003 0.0001 0.0000 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 -0.0077 0.1353 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0002 -0.3379 0.0136 72. (0.00012) RY*( 7) B 9 s( 0.00%)p 1.00( 63.21%)d 0.58( 36.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0005 0.0025 0.7951 0.0004 0.6062 0.0184 -0.0002 0.0003 73. (0.00000) RY*( 8) B 9 s( 26.30%)p 0.57( 14.96%)d 2.23( 58.74%) 74. (0.00000) RY*( 9) B 9 s( 0.00%)p 1.00( 36.91%)d 1.71( 63.09%) 75. (0.00001) RY*(10) B 9 s( 0.18%)p 1.48( 0.26%)d99.99( 99.56%) 76. (0.00156) RY*( 1) N 10 s( 0.71%)p99.99( 92.49%)d 9.51( 6.80%) 0.0000 -0.0249 0.0787 -0.0183 0.0039 0.9617 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0001 -0.0002 -0.2607 -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 0.0000 0.0000 0.0000 0.0000 0.0009 0.9952 0.0000 -0.0006 0.0978 -0.0001 0.0000 0.0000 0.0000 78. (0.00010) RY*( 3) N 10 s( 81.16%)p 0.00( 0.12%)d 0.23( 18.72%) 0.0000 -0.0044 0.8800 0.1927 0.0051 0.0343 0.0000 0.0000 0.0000 0.0001 -0.0001 0.0001 0.0000 0.3791 -0.2086 79. (0.00009) RY*( 4) N 10 s( 0.00%)p 1.00( 58.10%)d 0.72( 41.90%) 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( 99.66%)p 0.00( 0.11%)d 0.00( 0.22%) 83. (0.00000) RY*( 8) N 10 s( 0.00%)p 1.00( 41.90%)d 1.39( 58.10%) 84. (0.00001) RY*( 9) N 10 s( 13.23%)p 0.55( 7.21%)d 6.02( 79.56%) 85. (0.00001) RY*(10) N 10 s( 5.32%)p 0.01( 0.04%)d17.80( 94.65%) 86. (0.00156) RY*( 1) N 11 s( 0.71%)p99.99( 92.49%)d 9.51( 6.80%) 0.0000 -0.0249 0.0787 -0.0183 -0.0020 -0.4809 -0.0034 -0.8329 0.0000 0.0004 -0.2258 0.0002 0.0000 0.1303 -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 0.0000 0.0000 0.0008 0.8619 -0.0005 -0.4976 0.0000 0.0006 -0.0489 0.0000 -0.0001 -0.0847 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 0.8800 0.1928 -0.0025 -0.0171 -0.0044 -0.0297 0.0000 0.0001 0.3284 -0.0001 -0.0001 -0.1895 -0.2086 89. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.10%)d 0.72( 41.90%) 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( 99.68%)p 0.00( 0.11%)d 0.00( 0.22%) 93. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.90%)d 1.39( 58.10%) 94. (0.00001) RY*( 9) N 11 s( 13.27%)p 0.54( 7.22%)d 5.99( 79.51%) 95. (0.00001) RY*(10) N 11 s( 5.26%)p 0.01( 0.03%)d17.99( 94.70%) 96. (0.00156) RY*( 1) N 12 s( 0.71%)p99.99( 92.49%)d 9.51( 6.80%) 0.0000 -0.0249 0.0787 -0.0183 -0.0020 -0.4809 0.0034 0.8328 0.0000 -0.0007 0.2257 -0.0001 0.0002 0.1304 -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 0.0000 0.0000 0.0008 0.8619 0.0005 0.4976 0.0000 0.0000 0.0489 -0.0001 0.0000 -0.0847 0.0000 98. (0.00010) RY*( 3) N 12 s( 81.15%)p 0.00( 0.12%)d 0.23( 18.73%) 0.0000 -0.0044 0.8800 0.1928 -0.0025 -0.0171 0.0044 0.0297 0.0000 -0.0003 -0.3283 0.0002 -0.0003 -0.1897 -0.2086 99. (0.00009) RY*( 4) N 12 s( 0.00%)p 1.00( 58.10%)d 0.72( 41.90%) 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( 0.11%)d 0.00( 0.22%) 103. (0.00000) RY*( 8) N 12 s( 0.00%)p 1.00( 41.90%)d 1.39( 58.10%) 104. (0.00001) RY*( 9) N 12 s( 13.27%)p 0.54( 7.22%)d 5.99( 79.51%) 105. (0.00001) RY*(10) N 12 s( 5.26%)p 0.01( 0.03%)d17.99( 94.70%) 106. (0.01234) BD*( 1) H 1 - N 11 ( 71.92%) 0.8481* H 1 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0148 -0.0256 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 0.4392 0.0065 0.7606 0.0113 -0.0003 0.0000 -0.0105 0.0000 0.0000 0.0061 0.0119 107. (0.00614) BD*( 1) H 2 - B 8 ( 45.97%) 0.6780* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0096 -0.0166 0.0000 ( 54.03%) -0.7351* B 8 s( 37.47%)p 1.67( 62.47%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.3949 0.0135 0.6841 -0.0233 -0.0006 0.0000 0.0204 0.0000 0.0000 0.0118 0.0098 108. (0.01234) BD*( 1) H 3 - N 10 ( 71.92%) 0.8481* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0295 0.0000 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 0.8782 0.0130 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0122 -0.0119 109. (0.00614) BD*( 1) H 4 - B 7 ( 45.97%) 0.6780* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0096 0.0166 0.0000 ( 54.03%) -0.7351* B 7 s( 37.47%)p 1.67( 62.47%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.3950 0.0135 -0.6840 0.0233 0.0003 0.0000 -0.0204 0.0000 0.0000 0.0118 0.0098 110. (0.01234) BD*( 1) H 5 - N 12 ( 71.92%) 0.8481* H 5 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0148 -0.0256 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 -0.4391 -0.0065 0.7606 0.0113 -0.0006 0.0000 -0.0105 0.0000 0.0000 -0.0061 -0.0119 111. (0.00614) BD*( 1) H 6 - B 9 ( 45.97%) 0.6780* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0192 0.0000 0.0000 ( 54.03%) -0.7351* B 9 s( 37.47%)p 1.67( 62.47%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.7899 -0.0269 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0236 0.0098 112. (0.01540) 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 0.5588 -0.0174 0.0032 0.3932 0.0538 -0.7260 -0.0213 0.0006 0.0000 -0.0360 0.0000 -0.0001 -0.0273 -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 -0.3378 0.0159 0.7071 -0.0001 -0.0006 0.0000 -0.0057 0.0000 0.0000 -0.0044 -0.0085 113. (0.01540) 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 0.5588 -0.0174 0.0032 -0.8253 -0.0453 -0.0223 0.0360 -0.0002 0.0000 0.0057 0.0000 0.0000 0.0449 -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 0.7813 -0.0080 0.0609 0.0137 0.0002 0.0000 0.0009 0.0000 0.0000 0.0071 -0.0085 114. (0.17642) BD*( 2) B 7 - N 12 ( 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 -0.0003 0.0000 0.0006 0.0000 0.9976 -0.0315 0.0000 -0.0607 -0.0096 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 -0.0003 0.0000 0.0006 0.0000 1.0000 -0.0003 0.0000 0.0027 -0.0037 0.0000 0.0000 115. (0.01540) 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 -0.5588 0.0174 -0.0032 -0.3933 -0.0538 -0.7259 -0.0213 0.0003 0.0000 -0.0360 0.0000 0.0000 0.0273 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 0.3379 -0.0159 0.7071 -0.0001 -0.0003 0.0000 -0.0057 0.0000 0.0000 0.0044 0.0085 116. (0.17642) BD*( 2) B 8 - N 10 ( 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 -0.0003 0.0000 0.0006 0.0000 0.9976 -0.0315 0.0000 0.0220 0.0573 0.0000 -0.0001 ( 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 -0.0003 0.0000 0.0006 0.0000 1.0000 -0.0003 0.0000 -0.0046 -0.0005 0.0000 0.0000 117. (0.01540) 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 0.5588 -0.0174 0.0032 -0.8253 -0.0453 0.0224 -0.0360 -0.0003 0.0000 -0.0057 0.0000 0.0000 0.0449 -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 0.7813 -0.0080 -0.0610 -0.0137 0.0003 0.0000 -0.0009 0.0000 0.0000 0.0071 -0.0085 118. (0.01540) 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 -0.5588 0.0174 -0.0032 -0.4320 0.0085 0.7036 0.0572 -0.0006 0.0000 0.0417 0.0000 0.0000 0.0175 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 0.4434 0.0079 -0.6462 0.0138 0.0005 0.0000 0.0067 0.0000 0.0000 0.0028 0.0085 119. (0.17642) 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 -0.0003 0.0000 0.0006 0.0000 0.9976 -0.0315 0.0000 0.0386 -0.0477 0.0000 0.0001 ( 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 -0.0003 0.0000 0.0006 0.0000 1.0000 -0.0003 0.0000 0.0019 0.0042 0.0000 0.0000 120. (0.01540) 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 -0.5588 0.0174 -0.0032 -0.4321 0.0085 -0.7035 -0.0572 0.0003 0.0000 -0.0417 0.0000 0.0000 0.0175 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 0.4435 0.0079 0.6461 -0.0138 -0.0003 0.0000 -0.0067 0.0000 0.0000 0.0028 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 90.0 298.6 90.0 300.9 2.3 90.0 114.5 4.1 8. BD ( 1) B 7 - N 12 90.0 181.4 90.0 179.1 2.3 90.0 5.5 4.1 9. BD ( 2) B 7 - N 12 90.0 181.4 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) B 8 - N 10 90.0 61.4 90.0 59.1 2.3 90.0 245.5 4.1 11. BD ( 2) B 8 - N 10 90.0 61.4 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) B 8 - N 11 90.0 178.6 90.0 180.9 2.3 90.0 354.5 4.1 13. BD ( 1) B 9 - N 11 90.0 301.4 90.0 299.1 2.3 90.0 125.5 4.1 14. BD ( 2) B 9 - N 11 90.0 301.4 0.0 0.0 90.0 0.0 0.0 90.0 15. BD ( 1) B 9 - N 12 90.0 58.6 90.0 60.9 2.3 90.0 234.5 4.1 114. BD*( 2) B 7 - N 12 90.0 181.4 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) B 8 - N 10 90.0 61.4 0.0 0.0 90.0 0.0 0.0 90.0 119. BD*( 2) B 9 - N 11 90.0 301.4 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 11 / 56. RY*( 1) B 8 0.90 1.53 0.033 1. BD ( 1) H 1 - N 11 / 66. RY*( 1) B 9 0.90 1.53 0.033 1. BD ( 1) H 1 - N 11 /115. BD*( 1) B 8 - N 10 1.83 1.12 0.040 1. BD ( 1) H 1 - N 11 /117. BD*( 1) B 8 - N 11 1.12 1.12 0.032 1. BD ( 1) H 1 - N 11 /118. BD*( 1) B 9 - N 11 1.12 1.12 0.032 1. BD ( 1) H 1 - N 11 /120. BD*( 1) B 9 - N 12 1.83 1.12 0.040 2. BD ( 1) H 2 - B 8 / 76. RY*( 1) N 10 0.70 1.88 0.032 2. BD ( 1) H 2 - B 8 / 86. RY*( 1) N 11 0.70 1.88 0.032 2. BD ( 1) H 2 - B 8 /112. BD*( 1) B 7 - N 10 3.38 0.91 0.050 2. BD ( 1) H 2 - B 8 /118. BD*( 1) B 9 - N 11 3.38 0.91 0.050 3. BD ( 1) H 3 - N 10 / 46. RY*( 1) B 7 0.90 1.53 0.033 3. BD ( 1) H 3 - N 10 / 56. RY*( 1) B 8 0.90 1.53 0.033 3. BD ( 1) H 3 - N 10 /112. BD*( 1) B 7 - N 10 1.12 1.12 0.032 3. BD ( 1) H 3 - N 10 /113. BD*( 1) B 7 - N 12 1.83 1.12 0.040 3. BD ( 1) H 3 - N 10 /115. BD*( 1) B 8 - N 10 1.12 1.12 0.032 3. BD ( 1) H 3 - N 10 /117. BD*( 1) B 8 - N 11 1.83 1.12 0.040 4. BD ( 1) H 4 - B 7 / 76. RY*( 1) N 10 0.70 1.88 0.032 4. BD ( 1) H 4 - B 7 / 96. RY*( 1) N 12 0.70 1.88 0.032 4. BD ( 1) H 4 - B 7 /115. BD*( 1) B 8 - N 10 3.38 0.91 0.050 4. BD ( 1) H 4 - B 7 /120. BD*( 1) B 9 - N 12 3.38 0.91 0.050 5. BD ( 1) H 5 - N 12 / 46. RY*( 1) B 7 0.90 1.53 0.033 5. BD ( 1) H 5 - N 12 / 66. RY*( 1) B 9 0.90 1.53 0.033 5. BD ( 1) H 5 - N 12 /112. BD*( 1) B 7 - N 10 1.83 1.12 0.040 5. BD ( 1) H 5 - N 12 /113. BD*( 1) B 7 - N 12 1.12 1.12 0.032 5. BD ( 1) H 5 - N 12 /118. BD*( 1) B 9 - N 11 1.83 1.12 0.040 5. BD ( 1) H 5 - N 12 /120. BD*( 1) B 9 - N 12 1.12 1.12 0.032 6. BD ( 1) H 6 - B 9 / 86. RY*( 1) N 11 0.70 1.88 0.032 6. BD ( 1) H 6 - B 9 / 96. RY*( 1) N 12 0.70 1.88 0.032 6. BD ( 1) H 6 - B 9 /113. BD*( 1) B 7 - N 12 3.38 0.91 0.050 6. BD ( 1) H 6 - B 9 /117. BD*( 1) B 8 - N 11 3.38 0.91 0.050 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 - B 8 1.52 1.20 0.038 7. BD ( 1) B 7 - N 10 /108. BD*( 1) H 3 - N 10 1.65 1.18 0.039 7. BD ( 1) B 7 - N 10 /110. BD*( 1) H 5 - N 12 1.89 1.18 0.042 7. BD ( 1) B 7 - N 10 /115. BD*( 1) B 8 - N 10 5.01 1.19 0.069 7. BD ( 1) B 7 - N 10 /117. BD*( 1) B 8 - N 11 0.63 1.19 0.025 8. BD ( 1) B 7 - N 12 / 67. RY*( 2) B 9 1.29 1.11 0.034 8. BD ( 1) B 7 - N 12 /108. BD*( 1) H 3 - N 10 1.89 1.18 0.042 8. BD ( 1) B 7 - N 12 /110. BD*( 1) H 5 - N 12 1.65 1.18 0.039 8. BD ( 1) B 7 - N 12 /111. BD*( 1) H 6 - B 9 1.52 1.20 0.038 8. BD ( 1) B 7 - N 12 /118. BD*( 1) B 9 - N 11 0.63 1.19 0.025 8. BD ( 1) B 7 - N 12 /120. BD*( 1) B 9 - N 12 5.01 1.19 0.069 9. BD ( 2) B 7 - N 12 / 39. RY*( 2) H 5 0.74 2.54 0.040 9. BD ( 2) B 7 - N 12 / 68. RY*( 3) B 9 0.95 1.85 0.039 9. BD ( 2) B 7 - N 12 / 72. RY*( 7) B 9 1.17 1.08 0.033 9. BD ( 2) B 7 - N 12 /114. BD*( 2) B 7 - N 12 0.72 0.33 0.014 9. BD ( 2) B 7 - N 12 /119. BD*( 2) B 9 - N 11 37.57 0.33 0.100 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 - N 11 1.89 1.18 0.042 10. BD ( 1) B 8 - N 10 /108. BD*( 1) H 3 - N 10 1.65 1.18 0.039 10. BD ( 1) B 8 - N 10 /109. BD*( 1) H 4 - B 7 1.52 1.20 0.038 10. BD ( 1) B 8 - N 10 /112. BD*( 1) B 7 - N 10 5.01 1.19 0.069 10. BD ( 1) B 8 - N 10 /113. BD*( 1) B 7 - N 12 0.63 1.19 0.025 11. BD ( 2) B 8 - N 10 / 31. RY*( 2) H 3 0.74 2.54 0.040 11. BD ( 2) B 8 - N 10 / 48. RY*( 3) B 7 0.95 1.85 0.039 11. BD ( 2) B 8 - N 10 / 52. RY*( 7) B 7 1.17 1.08 0.033 11. BD ( 2) B 8 - N 10 /114. BD*( 2) B 7 - N 12 37.57 0.33 0.100 11. BD ( 2) B 8 - N 10 /116. BD*( 2) B 8 - N 10 0.72 0.33 0.014 12. BD ( 1) B 8 - N 11 / 67. RY*( 2) B 9 1.29 1.11 0.034 12. BD ( 1) B 8 - N 11 /106. BD*( 1) H 1 - N 11 1.65 1.18 0.039 12. BD ( 1) B 8 - N 11 /108. BD*( 1) H 3 - N 10 1.89 1.18 0.042 12. BD ( 1) B 8 - N 11 /111. BD*( 1) H 6 - B 9 1.52 1.20 0.038 12. BD ( 1) B 8 - N 11 /118. BD*( 1) B 9 - N 11 5.01 1.19 0.069 12. BD ( 1) B 8 - N 11 /120. BD*( 1) B 9 - N 12 0.63 1.19 0.025 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 /106. BD*( 1) H 1 - N 11 1.65 1.18 0.039 13. BD ( 1) B 9 - N 11 /107. BD*( 1) H 2 - B 8 1.52 1.20 0.038 13. BD ( 1) B 9 - N 11 /110. BD*( 1) H 5 - N 12 1.89 1.18 0.042 13. BD ( 1) B 9 - N 11 /115. BD*( 1) B 8 - N 10 0.63 1.19 0.025 13. BD ( 1) B 9 - N 11 /117. BD*( 1) B 8 - N 11 5.01 1.19 0.069 14. BD ( 2) B 9 - N 11 / 23. RY*( 2) H 1 0.74 2.54 0.040 14. BD ( 2) B 9 - N 11 / 58. RY*( 3) B 8 0.95 1.85 0.039 14. BD ( 2) B 9 - N 11 / 62. RY*( 7) B 8 1.17 1.08 0.033 14. BD ( 2) B 9 - N 11 /116. BD*( 2) B 8 - N 10 37.57 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 / 47. RY*( 2) B 7 1.29 1.11 0.034 15. BD ( 1) B 9 - N 12 /106. BD*( 1) H 1 - N 11 1.89 1.18 0.042 15. BD ( 1) B 9 - N 12 /109. BD*( 1) H 4 - B 7 1.52 1.20 0.038 15. BD ( 1) B 9 - N 12 /110. BD*( 1) H 5 - N 12 1.65 1.18 0.039 15. BD ( 1) B 9 - N 12 /112. BD*( 1) B 7 - N 10 0.63 1.19 0.025 15. BD ( 1) B 9 - N 12 /113. BD*( 1) B 7 - N 12 5.01 1.19 0.069 16. CR ( 1) B 7 /108. BD*( 1) H 3 - N 10 0.95 7.14 0.074 16. CR ( 1) B 7 /110. BD*( 1) H 5 - N 12 0.95 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 /120. BD*( 1) B 9 - N 12 2.03 7.16 0.108 17. CR ( 1) B 8 /106. BD*( 1) H 1 - N 11 0.95 7.14 0.074 17. CR ( 1) B 8 /108. BD*( 1) H 3 - N 10 0.95 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 /106. BD*( 1) H 1 - N 11 0.95 7.14 0.074 18. CR ( 1) B 9 /110. BD*( 1) H 5 - N 12 0.95 7.14 0.074 18. CR ( 1) B 9 /113. BD*( 1) B 7 - N 12 2.03 7.16 0.108 18. CR ( 1) B 9 /117. 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 /117. 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 /113. BD*( 1) B 7 - N 12 0.75 14.64 0.094 21. CR ( 1) N 12 /120. BD*( 1) B 9 - N 12 0.75 14.64 0.094 114. BD*( 2) B 7 - N 12 / 48. RY*( 3) B 7 0.52 1.51 0.084 114. BD*( 2) B 7 - N 12 / 52. RY*( 7) B 7 1.60 0.75 0.104 116. BD*( 2) B 8 - N 10 / 58. RY*( 3) B 8 0.52 1.51 0.084 116. BD*( 2) B 8 - N 10 / 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 1.60 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 - N 11 1.98494 -0.61485 115(v),120(v),117(g),118(g) 56(v),66(v) 2. BD ( 1) H 2 - B 8 1.98670 -0.40388 112(v),118(v),76(v),86(v) 3. BD ( 1) H 3 - N 10 1.98494 -0.61484 113(v),117(v),115(g),112(g) 46(v),56(v) 4. BD ( 1) H 4 - B 7 1.98670 -0.40388 120(v),115(v),76(v),96(v) 5. BD ( 1) H 5 - N 12 1.98494 -0.61485 112(v),118(v),113(g),120(g) 46(v),66(v) 6. BD ( 1) H 6 - B 9 1.98670 -0.40388 117(v),113(v),86(v),96(v) 7. BD ( 1) B 7 - N 10 1.98437 -0.68876 115(g),110(v),108(g),107(v) 57(v),117(v) 8. BD ( 1) B 7 - N 12 1.98437 -0.68877 120(g),108(v),110(g),111(v) 67(v),118(v) 9. BD ( 2) B 7 - N 12 1.82090 -0.27142 119(v),72(v),68(v),39(v) 114(g) 10. BD ( 1) B 8 - N 10 1.98437 -0.68877 112(g),106(v),108(g),109(v) 47(v),113(v) 11. BD ( 2) B 8 - N 10 1.82090 -0.27142 114(v),52(v),48(v),31(v) 116(g) 12. BD ( 1) B 8 - N 11 1.98437 -0.68876 118(g),108(v),106(g),111(v) 67(v),120(v) 13. BD ( 1) B 9 - N 11 1.98437 -0.68876 117(g),110(v),106(g),107(v) 57(v),115(v) 14. BD ( 2) B 9 - N 11 1.82090 -0.27142 116(v),62(v),58(v),23(v) 119(g) 15. BD ( 1) B 9 - N 12 1.98437 -0.68875 113(g),106(v),110(g),109(v) 47(v),112(v) 16. CR ( 1) B 7 1.99917 -6.65246 115(v),120(v),110(v),108(v) 17. CR ( 1) B 8 1.99917 -6.65246 112(v),118(v),106(v),108(v) 18. CR ( 1) B 9 1.99917 -6.65246 113(v),117(v),106(v),110(v) 19. CR ( 1) N 10 1.99943 -14.13094 57(v),47(v),115(g),112(g) 20. CR ( 1) N 11 1.99943 -14.13094 57(v),67(v),117(g),118(g) 21. CR ( 1) N 12 1.99943 -14.13095 47(v),67(v),113(g),120(g) 22. RY*( 1) H 1 0.00102 0.69906 23. RY*( 2) H 1 0.00039 2.26813 24. RY*( 3) H 1 0.00035 2.51068 25. RY*( 4) H 1 0.00001 3.01251 26. RY*( 1) H 2 0.00025 0.73517 27. RY*( 2) H 2 0.00001 2.54029 28. RY*( 3) H 2 0.00001 2.82182 29. RY*( 4) H 2 0.00001 2.22592 30. RY*( 1) H 3 0.00102 0.69906 31. RY*( 2) H 3 0.00039 2.26813 32. RY*( 3) H 3 0.00035 2.51069 33. RY*( 4) H 3 0.00001 3.01251 34. RY*( 1) H 4 0.00025 0.73517 35. RY*( 2) H 4 0.00001 2.54036 36. RY*( 3) H 4 0.00001 2.82175 37. RY*( 4) H 4 0.00001 2.22592 38. RY*( 1) H 5 0.00102 0.69906 39. RY*( 2) H 5 0.00039 2.26812 40. RY*( 3) H 5 0.00035 2.51068 41. RY*( 4) H 5 0.00001 3.01251 42. RY*( 1) H 6 0.00025 0.73516 43. RY*( 2) H 6 0.00001 2.96269 44. RY*( 3) H 6 0.00001 2.39942 45. RY*( 4) H 6 0.00001 2.22592 46. RY*( 1) B 7 0.00332 0.91858 47. RY*( 2) B 7 0.00273 0.42621 48. RY*( 3) B 7 0.00202 1.57578 49. RY*( 4) B 7 0.00072 0.92317 50. RY*( 5) B 7 0.00042 2.00900 51. RY*( 6) B 7 0.00021 2.78013 52. RY*( 7) B 7 0.00012 0.81084 53. RY*( 8) B 7 0.00000 1.14372 54. RY*( 9) B 7 0.00000 2.16632 55. RY*( 10) B 7 0.00001 1.89133 56. RY*( 1) B 8 0.00332 0.91858 57. RY*( 2) B 8 0.00273 0.42621 58. RY*( 3) B 8 0.00202 1.57577 59. RY*( 4) B 8 0.00072 0.92317 60. RY*( 5) B 8 0.00042 2.00900 61. RY*( 6) B 8 0.00021 2.78013 62. RY*( 7) B 8 0.00012 0.81084 63. RY*( 8) B 8 0.00000 1.14372 64. RY*( 9) B 8 0.00000 2.16632 65. RY*( 10) B 8 0.00001 1.89133 66. RY*( 1) B 9 0.00332 0.91856 67. RY*( 2) B 9 0.00273 0.42622 68. RY*( 3) B 9 0.00202 1.57577 69. RY*( 4) B 9 0.00072 0.92308 70. RY*( 5) B 9 0.00042 2.00898 71. RY*( 6) B 9 0.00021 2.78021 72. RY*( 7) B 9 0.00012 0.81083 73. RY*( 8) B 9 0.00000 2.16871 74. RY*( 9) B 9 0.00000 1.14371 75. RY*( 10) B 9 0.00001 1.88893 76. RY*( 1) N 10 0.00156 1.47221 77. RY*( 2) N 10 0.00095 1.19036 78. RY*( 3) N 10 0.00010 2.12682 79. RY*( 4) N 10 0.00009 1.25274 80. RY*( 5) N 10 0.00004 1.98331 81. RY*( 6) N 10 0.00003 2.50508 82. RY*( 7) N 10 0.00002 3.43819 83. RY*( 8) N 10 0.00000 1.51127 84. RY*( 9) N 10 0.00001 2.49543 85. RY*( 10) N 10 0.00001 2.22099 86. RY*( 1) N 11 0.00156 1.47221 87. RY*( 2) N 11 0.00095 1.19035 88. RY*( 3) N 11 0.00010 2.12690 89. RY*( 4) N 11 0.00009 1.25282 90. RY*( 5) N 11 0.00004 1.98330 91. RY*( 6) N 11 0.00003 2.50508 92. RY*( 7) N 11 0.00002 3.44154 93. RY*( 8) N 11 0.00000 1.51119 94. RY*( 9) N 11 0.00001 2.49079 95. RY*( 10) N 11 0.00001 2.22215 96. RY*( 1) N 12 0.00156 1.47221 97. RY*( 2) N 12 0.00095 1.19035 98. RY*( 3) N 12 0.00010 2.12690 99. RY*( 4) N 12 0.00009 1.25282 100. RY*( 5) N 12 0.00004 1.98330 101. RY*( 6) N 12 0.00003 2.50508 102. RY*( 7) N 12 0.00002 3.44154 103. RY*( 8) N 12 0.00000 1.51119 104. RY*( 9) N 12 0.00001 2.49079 105. RY*( 10) N 12 0.00001 2.22215 106. BD*( 1) H 1 - N 11 0.01234 0.49146 107. BD*( 1) H 2 - B 8 0.00614 0.50951 108. BD*( 1) H 3 - N 10 0.01234 0.49146 109. BD*( 1) H 4 - B 7 0.00614 0.50951 110. BD*( 1) H 5 - N 12 0.01234 0.49146 111. BD*( 1) H 6 - B 9 0.00614 0.50951 112. BD*( 1) B 7 - N 10 0.01540 0.50527 113. BD*( 1) B 7 - N 12 0.01540 0.50529 114. BD*( 2) B 7 - N 12 0.17642 0.06323 116(v),119(v),52(g),48(g) 115. BD*( 1) B 8 - N 10 0.01540 0.50529 116. BD*( 2) B 8 - N 10 0.17642 0.06323 114(v),119(v),62(g),58(g) 117. BD*( 1) B 8 - N 11 0.01540 0.50527 118. BD*( 1) B 9 - N 11 0.01540 0.50527 119. BD*( 2) B 9 - N 11 0.17642 0.06322 114(v),116(v),72(g),68(g) 120. BD*( 1) B 9 - N 12 0.01540 0.50525 ------------------------------- Total Lewis 41.27964 ( 98.2848%) Valence non-Lewis 0.67710 ( 1.6121%) Rydberg non-Lewis 0.04326 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-133|SP|RB3LYP|6-31G(d,p)|B3H6N3|WJ811|19-No v-2013|0||# b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity i nt=ultrafine scf=conver=9||borazine optimisation||0,1|H,0,-1.76687744, 0.26167575,0.00046025|H,0,0.76563486,0.06514173,0.0013731|H,0,1.861919 41,2.35655021,0.00026051|H,0,0.76589516,4.6480378,-0.00153764|H,0,-1.7 6667839,4.45177112,-0.00220945|H,0,-3.20315244,2.35681438,-0.00130924| B,0,0.16826425,3.61308879,-0.00106356|B,0,0.16814368,1.10017153,0.0005 3955|B,0,-2.00804539,2.35673444,-0.00094591|N,0,0.85222043,2.3565887,- 0.00004897|N,0,-1.26199537,1.13608014,0.00006464|N,0,-1.26186315,3.577 32563,-0.00149426||Version=EM64W-G09RevD.01|HF=-242.6845997|RMSD=4.366 e-010|Dipole=-0.0000157,0.0000017,-0.0000004|Quadrupole=0.8861643,0.88 62332,-1.7723974,-0.0000726,0.0008387,-0.0016974|PG=C01 [X(B3H6N3)]||@ WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 18:42:37 2013.