Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66730/Gau-17156.inp -scrdir=/home/scan-user-1/run/66730/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 17157. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 22-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2975548.cx1b/rwf ---------------------------------------------------- # rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ---------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; -------------------- borazine MO Analysis -------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -2.42557 1.05715 0.00002 H -1.94597 -1.43733 0.00003 H 0.29725 -2.62904 0.00011 H 2.21776 -0.96664 0.00002 H 2.12827 1.57208 -0.00005 H -0.2718 2.4038 0.00002 N -1.13379 -0.8374 -0.00005 N -0.15838 1.40047 0.00003 N 1.29217 -0.56313 -0.00001 B -1.33017 0.57971 0. B 1.16717 0.86204 -0.00002 B 0.163 -1.44167 0.00003 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.425570 1.057151 0.000021 2 1 0 -1.945972 -1.437330 0.000025 3 1 0 0.297249 -2.629036 0.000109 4 1 0 2.217763 -0.966637 0.000023 5 1 0 2.128268 1.572085 -0.000053 6 1 0 -0.271803 2.403803 0.000021 7 7 0 -1.133788 -0.837401 -0.000047 8 7 0 -0.158376 1.400465 0.000028 9 7 0 1.292171 -0.563133 -0.000013 10 5 0 -1.330168 0.579714 0.000004 11 5 0 1.167169 0.862044 -0.000015 12 5 0 0.163003 -1.441670 0.000026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540167 0.000000 3 H 4.582763 2.540119 0.000000 4 H 5.065201 4.190256 2.540068 0.000000 5 H 4.582859 5.065176 4.582799 2.540299 0.000000 6 H 2.540114 4.190125 5.064908 4.190204 2.540098 7 N 2.293038 1.009731 2.292995 3.354043 4.055445 8 N 2.293040 3.353891 4.055179 3.353984 2.293075 9 N 4.055480 3.354071 2.292995 1.009721 2.293079 10 B 1.194927 2.108953 3.597856 3.870274 3.597997 11 B 3.598032 3.870241 3.597833 2.108987 1.194935 12 B 3.597890 2.108980 1.194931 2.108956 3.597914 6 7 8 9 10 6 H 0.000000 7 N 3.353867 0.000000 8 N 1.009729 2.441203 0.000000 9 N 3.353912 2.441414 2.441271 0.000000 10 B 2.108895 1.430657 1.430640 2.860553 0.000000 11 B 2.108948 2.860510 1.430722 1.430649 2.513245 12 B 3.869977 1.430667 2.860248 1.430681 2.513077 11 12 11 B 0.000000 12 B 2.513056 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 2.425551 -1.057193 0.000021 2 1 0 1.945997 1.437296 0.000025 3 1 0 -0.297204 2.629041 0.000109 4 1 0 -2.217747 0.966676 0.000023 5 1 0 -2.128295 -1.572048 -0.000053 6 1 0 0.271762 -2.403808 0.000021 7 7 0 1.133803 0.837381 -0.000047 8 7 0 0.158352 -1.400468 0.000028 9 7 0 -1.292161 0.563155 -0.000013 10 5 0 1.330158 -0.579737 0.000004 11 5 0 -1.167183 -0.862024 -0.000015 12 5 0 -0.162978 1.441673 0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2688811 5.2680000 2.6342203 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7435699588 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=27462724. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684587267 A.U. after 12 cycles Convg = 0.6562D-08 -V/T = 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74678 -0.88852 -0.83513 -0.83512 -0.55132 Alpha occ. eigenvalues -- -0.52455 -0.52454 -0.43401 -0.43399 -0.43197 Alpha occ. eigenvalues -- -0.38649 -0.36129 -0.31996 -0.31993 -0.27591 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08953 0.11824 0.11825 Alpha virt. eigenvalues -- 0.12496 0.16903 0.19643 0.19644 0.24253 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28705 0.34560 0.34564 Alpha virt. eigenvalues -- 0.42106 0.45497 0.45498 0.47911 0.47914 Alpha virt. eigenvalues -- 0.50085 0.55302 0.55305 0.63676 0.67010 Alpha virt. eigenvalues -- 0.76387 0.76397 0.79017 0.79019 0.83802 Alpha virt. eigenvalues -- 0.83803 0.87429 0.88028 0.88494 0.88911 Alpha virt. eigenvalues -- 0.88912 1.02090 1.07218 1.07221 1.09347 Alpha virt. eigenvalues -- 1.11082 1.12903 1.20956 1.20960 1.24710 Alpha virt. eigenvalues -- 1.24713 1.30853 1.30856 1.31030 1.42167 Alpha virt. eigenvalues -- 1.42175 1.49852 1.66269 1.74471 1.74473 Alpha virt. eigenvalues -- 1.80263 1.80269 1.84793 1.84798 1.91398 Alpha virt. eigenvalues -- 1.93276 1.93280 1.98903 2.14869 2.14874 Alpha virt. eigenvalues -- 2.29922 2.32516 2.33072 2.33072 2.34732 Alpha virt. eigenvalues -- 2.34732 2.35658 2.37692 2.37694 2.44113 Alpha virt. eigenvalues -- 2.47245 2.49613 2.49619 2.59836 2.59838 Alpha virt. eigenvalues -- 2.71119 2.71121 2.73527 2.90052 2.90055 Alpha virt. eigenvalues -- 2.90130 3.11329 3.14821 3.14823 3.15239 Alpha virt. eigenvalues -- 3.44217 3.44221 3.56572 3.62911 3.62913 Alpha virt. eigenvalues -- 4.02028 4.16614 4.16622 4.31300 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74680 -6.74679 1 1 H 1S 0.00000 0.00001 0.00001 -0.00033 -0.00028 2 2S 0.00001 0.00004 0.00004 0.00362 0.00180 3 3PX 0.00000 0.00002 0.00001 0.00005 0.00004 4 3PY -0.00001 -0.00001 0.00000 -0.00006 0.00007 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00017 0.00013 0.00006 -0.00021 -0.00008 7 2S -0.00032 -0.00028 -0.00016 -0.00002 0.00048 8 3PX 0.00007 0.00004 0.00000 -0.00009 -0.00038 9 3PY 0.00005 0.00003 0.00000 -0.00002 0.00002 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00001 0.00000 0.00001 -0.00040 -0.00072 12 2S 0.00001 0.00003 0.00005 0.00358 0.00153 13 3PX -0.00001 -0.00001 0.00000 -0.00005 0.00006 14 3PY 0.00001 0.00000 0.00002 0.00004 -0.00012 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 -0.00005 0.00022 -0.00018 -0.00010 17 2S 0.00000 0.00005 -0.00045 0.00037 0.00010 18 3PX 0.00000 0.00005 -0.00008 0.00017 0.00029 19 3PY -0.00001 -0.00002 0.00004 -0.00032 0.00042 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00001 0.00001 -0.00083 0.00020 22 2S 0.00000 0.00003 0.00005 0.00332 0.00208 23 3PX 0.00001 -0.00001 -0.00001 0.00005 -0.00013 24 3PY 0.00000 0.00000 -0.00002 0.00005 -0.00005 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00012 0.00018 0.00006 -0.00019 -0.00012 27 2S 0.00022 -0.00036 -0.00017 0.00031 -0.00024 28 3PX -0.00001 0.00000 0.00000 -0.00029 0.00027 29 3PY 0.00007 -0.00007 0.00000 0.00022 -0.00004 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 N 1S 0.79515 0.56043 0.19723 0.00008 -0.00025 32 2S 0.02787 0.01969 0.00698 0.00091 0.00031 33 2PX 0.00030 0.00020 0.00006 -0.00022 -0.00028 34 2PY 0.00022 0.00015 0.00004 -0.00014 -0.00006 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00359 0.00246 0.00078 -0.00793 -0.00283 37 3PX -0.00007 0.00001 0.00010 0.00319 0.00305 38 3PY -0.00006 0.00004 0.00006 0.00207 0.00055 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00678 -0.00479 -0.00175 0.00038 -0.00010 41 4YY -0.00683 -0.00487 -0.00172 0.00039 -0.00025 42 4ZZ -0.00679 -0.00476 -0.00165 0.00054 0.00033 43 4XY 0.00013 0.00006 0.00001 -0.00011 -0.00023 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 N 1S -0.59323 0.76687 0.21266 -0.00012 0.00019 47 2S -0.02078 0.02693 0.00752 0.00080 0.00054 48 2PX -0.00003 0.00004 0.00001 -0.00017 0.00012 49 2PY 0.00028 -0.00034 -0.00008 0.00033 0.00008 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00271 0.00339 0.00085 -0.00709 -0.00467 52 3PX 0.00000 -0.00002 0.00003 0.00201 -0.00130 53 3PY -0.00010 -0.00001 -0.00011 -0.00416 -0.00172 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00516 -0.00668 -0.00188 0.00034 0.00033 56 4YY 0.00497 -0.00650 -0.00186 -0.00007 0.00042 57 4ZZ 0.00507 -0.00653 -0.00178 0.00058 0.00025 58 4XY 0.00001 -0.00004 0.00001 -0.00012 0.00015 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 N 1S -0.03230 -0.28823 0.94927 -0.00015 -0.00003 62 2S -0.00112 -0.01005 0.03334 0.00078 0.00043 63 2PX 0.00002 0.00013 -0.00039 0.00029 0.00024 64 2PY -0.00001 -0.00006 0.00017 -0.00024 0.00015 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00016 -0.00139 0.00420 -0.00694 -0.00379 67 3PX -0.00003 -0.00014 -0.00001 -0.00357 -0.00310 68 3PY -0.00001 0.00006 0.00001 0.00297 -0.00176 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00024 0.00239 -0.00808 -0.00013 0.00026 71 4YY 0.00030 0.00247 -0.00824 0.00031 -0.00003 72 4ZZ 0.00028 0.00249 -0.00808 0.00058 0.00029 73 4XY -0.00001 0.00006 -0.00010 0.00006 0.00028 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 B 1S 0.00000 0.00001 0.00001 0.23058 0.26920 77 2S 0.00003 0.00022 0.00010 0.01324 0.01538 78 2PX 0.00015 -0.00031 -0.00012 -0.00084 -0.00071 79 2PY 0.00046 0.00006 0.00005 0.00041 0.00020 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00011 -0.00070 -0.00014 -0.00081 -0.00223 82 3PX -0.00012 0.00018 -0.00003 -0.00514 -0.00256 83 3PY -0.00034 -0.00002 0.00002 0.00266 0.00020 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00013 0.00013 0.00004 -0.00131 -0.00240 86 4YY 0.00018 0.00024 0.00008 -0.00197 -0.00202 87 4ZZ -0.00001 -0.00007 -0.00002 -0.00234 -0.00276 88 4XY -0.00014 0.00011 0.00003 -0.00015 -0.00034 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 B 1S 0.00000 0.00001 0.00001 0.90698 -0.38768 92 2S -0.00009 0.00010 0.00021 0.05175 -0.02202 93 2PX -0.00022 0.00032 0.00008 0.00167 -0.00027 94 2PY 0.00008 -0.00022 0.00037 0.00122 -0.00026 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00038 -0.00020 -0.00058 -0.00895 0.00567 97 3PX 0.00019 -0.00017 0.00002 0.00270 0.00411 98 3PY -0.00004 0.00022 -0.00022 0.00192 0.00254 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.00015 0.00020 0.00003 -0.00781 0.00372 101 4YY -0.00002 -0.00006 0.00029 -0.00774 0.00378 102 4ZZ 0.00004 -0.00002 -0.00006 -0.00934 0.00403 103 4XY 0.00008 -0.00009 -0.00007 -0.00002 0.00052 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 B 1S 0.00000 0.00000 0.00001 0.33165 0.87341 107 2S 0.00012 0.00007 0.00021 0.01899 0.04979 108 2PX 0.00030 0.00030 -0.00023 0.00018 0.00015 109 2PY -0.00013 -0.00005 -0.00031 -0.00109 -0.00174 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00044 -0.00008 -0.00057 -0.00203 -0.00950 112 3PX -0.00023 -0.00022 0.00018 0.00106 -0.00041 113 3PY 0.00011 -0.00006 0.00013 -0.00533 -0.00026 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00019 0.00009 0.00023 -0.00286 -0.00743 116 4YY 0.00002 -0.00001 0.00009 -0.00226 -0.00796 117 4ZZ -0.00004 -0.00001 -0.00006 -0.00339 -0.00901 118 4XY -0.00012 -0.00013 0.00014 0.00014 -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 -- -6.74678 -0.88852 -0.83513 -0.83512 -0.55132 1 1 H 1S -0.00073 0.01313 -0.01283 0.00472 -0.01442 2 2S 0.00081 -0.00100 0.00188 -0.00070 -0.00445 3 3PX -0.00015 -0.00165 0.00159 -0.00131 0.00201 4 3PY 0.00005 0.00072 -0.00133 -0.00117 -0.00088 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.00005 0.07131 -0.10369 -0.08640 -0.15888 7 2S 0.00023 0.00672 -0.02158 -0.01799 -0.08545 8 3PX 0.00018 -0.00759 0.01063 0.00888 0.00671 9 3PY -0.00049 -0.00561 0.00788 0.00653 0.00496 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00019 0.01313 0.00233 -0.01347 -0.01441 12 2S 0.00136 -0.00100 -0.00034 0.00198 -0.00446 13 3PX 0.00006 0.00020 -0.00162 -0.00052 -0.00025 14 3PY 0.00011 -0.00179 -0.00055 0.00205 0.00218 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.00009 0.07131 0.12667 -0.04661 -0.15888 17 2S -0.00037 0.00672 0.02637 -0.00970 -0.08546 18 3PX -0.00018 0.00865 0.01481 -0.00546 -0.00765 19 3PY -0.00002 -0.00377 -0.00647 0.00235 0.00333 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00003 0.01312 0.01050 0.00875 -0.01442 22 2S 0.00126 -0.00102 -0.00156 -0.00128 -0.00449 23 3PX 0.00000 0.00145 0.00067 0.00187 -0.00176 24 3PY -0.00010 0.00107 0.00184 -0.00024 -0.00130 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00005 0.07132 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0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4YY 0.00286 117 4ZZ 0.00006 0.00100 118 4XY 0.00000 0.00000 0.00434 119 4XZ 0.00000 0.00000 0.00000 0.00170 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00068 Gross orbital populations: 1 1 1 H 1S 0.52875 2 2S 0.55190 3 3PX 0.00438 4 3PY 0.00117 5 3PZ 0.00052 6 2 H 1S 0.52087 7 2S 0.20147 8 3PX 0.01136 9 3PY 0.00892 10 3PZ 0.00700 11 3 H 1S 0.52875 12 2S 0.55191 13 3PX 0.00048 14 3PY 0.00507 15 3PZ 0.00052 16 4 H 1S 0.52087 17 2S 0.20147 18 3PX 0.01296 19 3PY 0.00732 20 3PZ 0.00700 21 5 H 1S 0.52875 22 2S 0.55188 23 3PX 0.00347 24 3PY 0.00208 25 3PZ 0.00052 26 6 H 1S 0.52087 27 2S 0.20147 28 3PX 0.00610 29 3PY 0.01418 30 3PZ 0.00700 31 7 N 1S 1.99164 32 2S 0.77181 33 2PX 0.83524 34 2PY 0.85897 35 2PZ 0.86380 36 3S 0.79864 37 3PX 0.34487 38 3PY 0.34052 39 3PZ 0.68628 40 4XX -0.00577 41 4YY -0.00554 42 4ZZ -0.01870 43 4XY 0.00766 44 4XZ 0.00076 45 4YZ 0.00093 46 8 N 1S 1.99164 47 2S 0.77181 48 2PX 0.88641 49 2PY 0.80778 50 2PZ 0.86380 51 3S 0.79868 52 3PX 0.33549 53 3PY 0.34994 54 3PZ 0.68628 55 4XX -0.00309 56 4YY -0.00384 57 4ZZ -0.01870 58 4XY 0.00328 59 4XZ 0.00112 60 4YZ 0.00056 61 9 N 1S 1.99164 62 2S 0.77180 63 2PX 0.81964 64 2PY 0.87456 65 2PZ 0.86381 66 3S 0.79871 67 3PX 0.34773 68 3PY 0.33768 69 3PZ 0.68627 70 4XX -0.00496 71 4YY -0.00444 72 4ZZ -0.01870 73 4XY 0.00575 74 4XZ 0.00065 75 4YZ 0.00104 76 10 B 1S 1.99177 77 2S 0.54677 78 2PX 0.63866 79 2PY 0.60713 80 2PZ 0.25164 81 3S 0.24549 82 3PX 0.10634 83 3PY 0.05206 84 3PZ 0.16728 85 4XX 0.02491 86 4YY 0.02939 87 4ZZ -0.02133 88 4XY 0.03071 89 4XZ 0.00722 90 4YZ 0.01459 91 11 B 1S 1.99177 92 2S 0.54679 93 2PX 0.62967 94 2PY 0.61609 95 2PZ 0.25163 96 3S 0.24544 97 3PX 0.09085 98 3PY 0.06740 99 3PZ 0.16725 100 4XX 0.02700 101 4YY 0.02894 102 4ZZ -0.02133 103 4XY 0.02906 104 4XZ 0.00931 105 4YZ 0.01249 106 12 B 1S 1.99177 107 2S 0.54677 108 2PX 0.60032 109 2PY 0.64545 110 2PZ 0.25163 111 3S 0.24547 112 3PX 0.04032 113 3PY 0.11803 114 3PZ 0.16729 115 4XX 0.02930 116 4YY 0.02286 117 4ZZ -0.02133 118 4XY 0.03285 119 4XZ 0.01618 120 4YZ 0.00563 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779559 -0.003444 -0.000098 0.000008 -0.000098 -0.003446 2 H -0.003444 0.455282 -0.003445 -0.000107 0.000008 -0.000108 3 H -0.000098 -0.003445 0.779603 -0.003445 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003445 0.455285 -0.003441 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003441 0.779583 -0.003444 6 H -0.003446 -0.000108 0.000008 -0.000107 -0.003444 0.455287 7 N -0.037319 0.356190 -0.037330 0.002240 -0.000062 0.002242 8 N -0.037317 0.002242 -0.000062 0.002241 -0.037330 0.356183 9 N -0.000062 0.002241 -0.037335 0.356187 -0.037334 0.002242 10 B 0.383128 -0.030043 0.002908 0.000833 0.002908 -0.030043 11 B 0.002907 0.000833 0.002907 -0.030033 0.383111 -0.030033 12 B 0.002906 -0.030038 0.383126 -0.030044 0.002907 0.000834 7 8 9 10 11 12 1 H -0.037319 -0.037317 -0.000062 0.383128 0.002907 0.002906 2 H 0.356190 0.002242 0.002241 -0.030043 0.000833 -0.030038 3 H -0.037330 -0.000062 -0.037335 0.002908 0.002907 0.383126 4 H 0.002240 0.002241 0.356187 0.000833 -0.030033 -0.030044 5 H -0.000062 -0.037330 -0.037334 0.002908 0.383111 0.002907 6 H 0.002242 0.356183 0.002242 -0.030043 -0.030033 0.000834 7 N 6.335033 -0.026638 -0.026597 0.460180 -0.017042 0.460202 8 N -0.026638 6.335125 -0.026604 0.460213 0.460171 -0.017054 9 N -0.026597 -0.026604 6.335192 -0.017055 0.460142 0.460174 10 B 0.460180 0.460213 -0.017055 3.477690 -0.009058 -0.009048 11 B -0.017042 0.460171 0.460142 -0.009058 3.477536 -0.009063 12 B 0.460202 -0.017054 0.460174 -0.009048 -0.009063 3.477632 Mulliken atomic charges: 1 1 H -0.086723 2 H 0.250389 3 H -0.086738 4 H 0.250383 5 H -0.086710 6 H 0.250386 7 N -0.471099 8 N -0.471171 9 N -0.471190 10 B 0.307386 11 B 0.307621 12 B 0.307465 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220710 8 N -0.220785 9 N -0.220807 10 B 0.220663 11 B 0.220911 12 B 0.220727 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 476.2605 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0001 Z= 0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2426 YY= -33.2443 ZZ= -36.8213 XY= 0.0003 XZ= 0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1935 YY= 1.1917 ZZ= -2.3852 XY= 0.0003 XZ= 0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7685 YYY= -13.5777 ZZZ= 0.0000 XYY= 4.7676 XXY= 13.5792 XXZ= 0.0006 XZZ= -0.0003 YZZ= 0.0000 YYZ= -0.0001 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8845 YYYY= -303.8600 ZZZZ= -36.6048 XXXY= 0.0003 XXXZ= -0.0005 YYYX= 0.0012 YYYZ= -0.0013 ZZZX= -0.0001 ZZZY= -0.0002 XXYY= -101.2880 XXZZ= -61.7580 YYZZ= -61.7520 XXYZ= 0.0005 YYXZ= 0.0002 ZZXY= 0.0002 N-N= 1.977435699588D+02 E-N=-9.594895722821D+02 KE= 2.403797594022D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.315464 21.954830 2 O -14.315463 21.954806 3 O -14.315457 21.954788 4 O -6.746801 10.796185 5 O -6.746791 10.795258 6 O -6.746785 10.795057 7 O -0.888516 1.825003 8 O -0.835129 1.979206 9 O -0.835117 1.979205 10 O -0.551323 1.276474 11 O -0.524553 1.473082 12 O -0.524537 1.473049 13 O -0.434015 1.481242 14 O -0.433987 1.481345 15 O -0.431975 1.596570 16 O -0.386487 0.902871 17 O -0.361291 1.143154 18 O -0.319956 1.188423 19 O -0.319934 1.188463 20 O -0.275912 1.475423 21 O -0.275901 1.475444 22 V 0.024217 1.052950 23 V 0.024224 1.052964 24 V 0.089528 1.039848 25 V 0.118244 1.085590 26 V 0.118247 1.085596 27 V 0.124959 1.392409 28 V 0.169029 1.092000 29 V 0.196430 1.111810 30 V 0.196438 1.111731 31 V 0.242527 0.752738 32 V 0.271826 1.069759 33 V 0.271831 1.069803 34 V 0.287051 1.027208 35 V 0.345598 1.607734 36 V 0.345638 1.607992 37 V 0.421065 1.588726 38 V 0.454974 1.253604 39 V 0.454979 1.253672 40 V 0.479110 1.517037 41 V 0.479135 1.517001 42 V 0.500846 1.391436 43 V 0.553016 2.132957 44 V 0.553054 2.133144 45 V 0.636762 3.007619 46 V 0.670104 2.913799 47 V 0.763873 2.073239 48 V 0.763970 2.073166 49 V 0.790172 2.857774 50 V 0.790190 2.857756 51 V 0.838022 2.552565 52 V 0.838031 2.552478 53 V 0.874286 1.927110 54 V 0.880276 2.876451 55 V 0.884937 2.846333 56 V 0.889111 2.602078 57 V 0.889119 2.602071 58 V 1.020899 2.261569 59 V 1.072178 2.406958 60 V 1.072209 2.407118 61 V 1.093473 2.039156 62 V 1.110818 2.632602 63 V 1.129026 2.032552 64 V 1.209561 2.101102 65 V 1.209602 2.101135 66 V 1.247105 2.313043 67 V 1.247131 2.313174 68 V 1.308528 2.291370 69 V 1.308563 2.291388 70 V 1.310304 2.176779 71 V 1.421674 2.745348 72 V 1.421747 2.745402 73 V 1.498522 2.514556 74 V 1.662686 3.325410 75 V 1.744707 3.159480 76 V 1.744729 3.159544 77 V 1.802625 3.023617 78 V 1.802686 3.023636 79 V 1.847926 2.817940 80 V 1.847983 2.818006 81 V 1.913978 2.886412 82 V 1.932762 3.310339 83 V 1.932804 3.310421 84 V 1.989028 3.270355 85 V 2.148688 3.311174 86 V 2.148740 3.311219 87 V 2.299222 3.603850 88 V 2.325163 3.124090 89 V 2.330717 3.547969 90 V 2.330719 3.548015 91 V 2.347316 3.141246 92 V 2.347323 3.141233 93 V 2.356582 3.796424 94 V 2.376916 3.711626 95 V 2.376943 3.711639 96 V 2.441130 3.419811 97 V 2.472445 3.627352 98 V 2.496126 3.784088 99 V 2.496193 3.783934 100 V 2.598359 3.553893 101 V 2.598380 3.553932 102 V 2.711190 4.140361 103 V 2.711215 4.140368 104 V 2.735273 3.729320 105 V 2.900523 4.501444 106 V 2.900555 4.501380 107 V 2.901300 4.661165 108 V 3.113293 4.564018 109 V 3.148212 4.609168 110 V 3.148226 4.609153 111 V 3.152388 5.005767 112 V 3.442171 5.692410 113 V 3.442209 5.692558 114 V 3.565723 6.697151 115 V 3.629109 7.638165 116 V 3.629127 7.638163 117 V 4.020278 7.867666 118 V 4.166144 9.795184 119 V 4.166225 9.795160 120 V 4.312998 8.870435 Total kinetic energy from orbitals= 2.403797594022D+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 Analysis Storage needed: 43764 in NPA, 58119 in NBO (1703935184 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 2.87325 4 H 1 py Ryd( 2p) 0.00007 2.48950 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 2.88729 9 H 2 py Ryd( 2p) 0.00042 2.71614 10 H 2 pz Ryd( 2p) 0.00039 2.26811 11 H 3 S Val( 1S) 1.07586 0.01001 12 H 3 S Ryd( 2S) 0.00025 0.73748 13 H 3 px Ryd( 2p) 0.00001 2.40662 14 H 3 py Ryd( 2p) 0.00041 2.95614 15 H 3 pz Ryd( 2p) 0.00001 2.22600 16 H 4 S Val( 1S) 0.56574 0.16530 17 H 4 S Ryd( 2S) 0.00101 0.62896 18 H 4 px Ryd( 2p) 0.00050 2.99984 19 H 4 py Ryd( 2p) 0.00038 2.60361 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 2.76420 24 H 5 py Ryd( 2p) 0.00015 2.59852 25 H 5 pz Ryd( 2p) 0.00001 2.22598 26 H 6 S Val( 1S) 0.56574 0.16530 27 H 6 S Ryd( 2S) 0.00101 0.62900 28 H 6 px Ryd( 2p) 0.00035 2.51802 29 H 6 py Ryd( 2p) 0.00053 3.08546 30 H 6 pz Ryd( 2p) 0.00039 2.26811 31 N 7 S Cor( 1S) 1.99943 -14.13063 32 N 7 S Val( 2S) 1.38324 -0.58957 33 N 7 S Ryd( 3S) 0.00034 1.59078 34 N 7 S Ryd( 4S) 0.00002 3.78946 35 N 7 px Val( 2p) 1.52697 -0.24392 36 N 7 px Ryd( 3p) 0.00187 1.23636 37 N 7 py Val( 2p) 1.56094 -0.26106 38 N 7 py Ryd( 3p) 0.00145 1.19917 39 N 7 pz Val( 2p) 1.62704 -0.22312 40 N 7 pz Ryd( 3p) 0.00005 0.82005 41 N 7 dxy Ryd( 3d) 0.00037 2.71507 42 N 7 dxz Ryd( 3d) 0.00006 1.95787 43 N 7 dyz Ryd( 3d) 0.00005 1.96943 44 N 7 dx2y2 Ryd( 3d) 0.00016 2.55804 45 N 7 dz2 Ryd( 3d) 0.00040 2.36138 46 N 8 S Cor( 1S) 1.99943 -14.13064 47 N 8 S Val( 2S) 1.38326 -0.58957 48 N 8 S Ryd( 3S) 0.00034 1.59053 49 N 8 S Ryd( 4S) 0.00002 3.78965 50 N 8 px Val( 2p) 1.60026 -0.28092 51 N 8 px Ryd( 3p) 0.00096 1.15615 52 N 8 py Val( 2p) 1.48764 -0.22405 53 N 8 py Ryd( 3p) 0.00236 1.27936 54 N 8 pz Val( 2p) 1.62705 -0.22312 55 N 8 pz Ryd( 3p) 0.00005 0.82007 56 N 8 dxy Ryd( 3d) 0.00016 2.55104 57 N 8 dxz Ryd( 3d) 0.00004 1.98282 58 N 8 dyz Ryd( 3d) 0.00007 1.94446 59 N 8 dx2y2 Ryd( 3d) 0.00038 2.72207 60 N 8 dz2 Ryd( 3d) 0.00040 2.36135 61 N 9 S Cor( 1S) 1.99943 -14.13063 62 N 9 S Val( 2S) 1.38325 -0.58957 63 N 9 S Ryd( 3S) 0.00034 1.59030 64 N 9 S Ryd( 4S) 0.00002 3.78989 65 N 9 px Val( 2p) 1.50464 -0.23264 66 N 9 px Ryd( 3p) 0.00215 1.26076 67 N 9 py Val( 2p) 1.58327 -0.27234 68 N 9 py Ryd( 3p) 0.00117 1.17471 69 N 9 pz Val( 2p) 1.62704 -0.22312 70 N 9 pz Ryd( 3p) 0.00006 0.82006 71 N 9 dxy Ryd( 3d) 0.00028 2.64356 72 N 9 dxz Ryd( 3d) 0.00007 1.95027 73 N 9 dyz Ryd( 3d) 0.00005 1.97703 74 N 9 dx2y2 Ryd( 3d) 0.00026 2.62956 75 N 9 dz2 Ryd( 3d) 0.00040 2.36137 76 B 10 S Cor( 1S) 1.99917 -6.65182 77 B 10 S Val( 2S) 0.62939 0.07003 78 B 10 S Ryd( 3S) 0.00092 0.77018 79 B 10 S Ryd( 4S) 0.00018 3.14026 80 B 10 px Val( 2p) 0.71524 0.19835 81 B 10 px Ryd( 3p) 0.00351 0.59424 82 B 10 py Val( 2p) 0.52388 0.19288 83 B 10 py Ryd( 3p) 0.00460 0.47678 84 B 10 pz Val( 2p) 0.37017 0.01427 85 B 10 pz Ryd( 3p) 0.00048 0.44325 86 B 10 dxy Ryd( 3d) 0.00161 2.15177 87 B 10 dxz Ryd( 3d) 0.00066 1.51945 88 B 10 dyz Ryd( 3d) 0.00108 1.56827 89 B 10 dx2y2 Ryd( 3d) 0.00165 2.13508 90 B 10 dz2 Ryd( 3d) 0.00050 1.90435 91 B 11 S Cor( 1S) 1.99917 -6.65184 92 B 11 S Val( 2S) 0.62941 0.07001 93 B 11 S Ryd( 3S) 0.00092 0.77016 94 B 11 S Ryd( 4S) 0.00018 3.14039 95 B 11 px Val( 2p) 0.66084 0.19678 96 B 11 px Ryd( 3p) 0.00382 0.56090 97 B 11 py Val( 2p) 0.57823 0.19444 98 B 11 py Ryd( 3p) 0.00429 0.51021 99 B 11 pz Val( 2p) 0.37014 0.01427 100 B 11 pz Ryd( 3p) 0.00048 0.44324 101 B 11 dxy Ryd( 3d) 0.00141 2.23748 102 B 11 dxz Ryd( 3d) 0.00078 1.53328 103 B 11 dyz Ryd( 3d) 0.00096 1.55439 104 B 11 dx2y2 Ryd( 3d) 0.00186 2.04926 105 B 11 dz2 Ryd( 3d) 0.00050 1.90433 106 B 12 S Cor( 1S) 1.99917 -6.65183 107 B 12 S Val( 2S) 0.62938 0.07002 108 B 12 S Ryd( 3S) 0.00092 0.77017 109 B 12 S Ryd( 4S) 0.00018 3.14035 110 B 12 px Val( 2p) 0.48254 0.19172 111 B 12 px Ryd( 3p) 0.00484 0.45141 112 B 12 py Val( 2p) 0.75656 0.19950 113 B 12 py Ryd( 3p) 0.00327 0.61966 114 B 12 pz Val( 2p) 0.37017 0.01427 115 B 12 pz Ryd( 3p) 0.00048 0.44322 116 B 12 dxy Ryd( 3d) 0.00188 2.04097 117 B 12 dxz Ryd( 3d) 0.00117 1.57884 118 B 12 dyz Ryd( 3d) 0.00057 1.50884 119 B 12 dx2y2 Ryd( 3d) 0.00139 2.24585 120 B 12 dz2 Ryd( 3d) 0.00050 1.90432 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.07654 0.00000 1.07585 0.00069 1.07654 H 2 0.43198 0.00000 0.56573 0.00228 0.56802 H 3 -0.07655 0.00000 1.07586 0.00069 1.07655 H 4 0.43198 0.00000 0.56574 0.00228 0.56802 H 5 -0.07654 0.00000 1.07585 0.00069 1.07654 H 6 0.43198 0.00000 0.56574 0.00228 0.56802 N 7 -1.10240 1.99943 6.09819 0.00478 8.10240 N 8 -1.10241 1.99943 6.09821 0.00478 8.10241 N 9 -1.10241 1.99943 6.09820 0.00478 8.10241 B 10 0.74695 1.99917 2.23868 0.01521 4.25305 B 11 0.74700 1.99917 2.23862 0.01520 4.25300 B 12 0.74696 1.99917 2.23866 0.01521 4.25304 ======================================================================= * 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) N 7 [core]2S( 1.38)2p( 4.71) N 8 [core]2S( 1.38)2p( 4.71) N 9 [core]2S( 1.38)2p( 4.71) B 10 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 11 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 12 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 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 10 ( 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 10 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.7241 -0.0247 -0.3156 0.0107 0.0000 0.0000 -0.0173 0.0000 0.0000 0.0161 -0.0098 2. (1.98495) BD ( 1) H 2 - N 7 ( 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 7 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7064 0.0105 0.5218 0.0078 0.0000 0.0000 0.0116 0.0000 0.0000 0.0036 -0.0119 3. (1.98670) BD ( 1) H 3 - B 12 ( 54.03%) 0.7351* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0022 -0.0191 0.0000 ( 45.97%) 0.6780* B 12 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.0887 0.0030 0.7849 -0.0267 0.0000 0.0000 -0.0053 0.0000 0.0000 -0.0230 -0.0098 4. (1.98495) BD ( 1) H 4 - N 9 ( 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 9 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.8051 0.0120 -0.3510 -0.0052 0.0000 0.0000 0.0089 0.0000 0.0000 -0.0083 0.0119 5. (1.98670) BD ( 1) H 5 - B 11 ( 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 11 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.6353 0.0216 -0.4693 0.0160 0.0000 0.0000 0.0226 0.0000 0.0000 0.0069 -0.0098 6. (1.98495) BD ( 1) H 6 - N 8 ( 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 8 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 -0.0986 -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) N 7 - B 10 ( 76.47%) 0.8745* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.1483 -0.0127 0.7695 -0.0095 0.0000 0.0000 0.0025 0.0000 0.0000 0.0067 0.0085 ( 23.53%) 0.4851* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.1150 -0.0306 -0.8176 -0.0491 0.0000 0.0000 0.0155 0.0000 0.0000 0.0425 0.0206 8. (1.98438) BD ( 1) N 7 - B 12 ( 76.47%) 0.8745* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.6919 0.0129 0.3680 0.0094 0.0000 0.0000 -0.0059 0.0000 0.0000 0.0042 -0.0085 ( 23.53%) 0.4851* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.7476 0.0559 -0.3503 0.0148 -0.0001 0.0000 -0.0367 0.0000 0.0000 0.0264 -0.0206 9. (1.82091) BD ( 2) N 7 - B 12 ( 88.21%) 0.9392* N 7 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 ( 11.79%) 0.3433* B 12 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.9976 -0.0315 0.0000 0.0518 -0.0330 0.0000 0.0000 10. (1.98438) BD ( 1) N 8 - B 10 ( 76.47%) 0.8745* N 8 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6646 0.0017 0.4151 -0.0158 0.0000 0.0000 0.0065 0.0000 0.0000 0.0030 -0.0085 ( 23.53%) 0.4851* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.6772 -0.0151 -0.4723 -0.0558 0.0000 0.0000 0.0412 0.0000 0.0000 0.0186 -0.0206 11. (1.82093) BD ( 2) N 8 - B 10 ( 88.21%) 0.9392* N 8 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 ( 11.79%) 0.3433* B 10 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 12. (1.98438) BD ( 1) N 8 - B 11 ( 76.47%) 0.8745* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7406 -0.0019 -0.2563 0.0158 0.0000 0.0000 0.0046 0.0000 0.0000 -0.0056 0.0085 ( 23.53%) 0.4851* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7656 -0.0272 0.3092 0.0510 0.0000 0.0000 0.0290 0.0000 0.0000 -0.0347 0.0206 13. (1.98438) BD ( 1) N 9 - B 11 ( 76.47%) 0.8745* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.0272 0.0145 0.7832 -0.0065 0.0000 0.0000 0.0007 0.0000 0.0000 0.0072 0.0085 ( 23.53%) 0.4851* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0705 0.0408 -0.8226 -0.0410 0.0000 0.0000 0.0045 0.0000 0.0000 0.0450 0.0206 14. (1.82090) BD ( 2) N 9 - B 11 ( 88.21%) 0.9392* N 9 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 ( 11.79%) 0.3433* B 11 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0027 0.0613 0.0000 0.0000 15. (1.98438) BD ( 1) N 9 - B 12 ( 76.47%) 0.8745* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.5923 -0.0146 0.5131 0.0063 0.0000 0.0000 0.0071 0.0000 0.0000 0.0012 -0.0085 ( 23.53%) 0.4851* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.6506 -0.0578 -0.5084 0.0020 0.0000 0.0000 0.0445 0.0000 0.0000 0.0078 -0.0206 16. (1.99943) CR ( 1) N 7 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 17. (1.99943) CR ( 1) N 8 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 18. (1.99943) CR ( 1) N 9 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 19. (1.99917) CR ( 1) B 10 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 20. (1.99917) CR ( 1) B 11 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 21. (1.99917) CR ( 1) B 12 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 22. (0.00026) RY*( 1) H 1 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0319 -0.0139 0.0000 23. (0.00001) RY*( 2) H 1 s( 0.13%)p99.99( 99.87%) 24. (0.00001) RY*( 3) H 1 s( 0.03%)p99.99( 99.97%) 25. (0.00001) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 26. (0.00102) RY*( 1) H 2 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0961 0.0711 0.0000 27. (0.00039) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 28. (0.00035) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 -0.5942 0.8044 0.0000 29. (0.00001) RY*( 4) H 2 s( 1.52%)p64.94( 98.48%) 30. (0.00025) RY*( 1) H 3 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0039 0.0345 0.0000 31. (0.00001) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 32. (0.00001) RY*( 3) H 3 s( 0.16%)p99.99( 99.84%) 33. (0.00001) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 34. (0.00102) RY*( 1) H 4 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1096 0.0477 0.0000 35. (0.00039) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 36. (0.00035) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.3996 0.9167 0.0000 37. (0.00001) RY*( 4) H 4 s( 1.52%)p64.92( 98.48%) 38. (0.00025) RY*( 1) H 5 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0279 -0.0206 0.0000 39. (0.00001) RY*( 2) H 5 s( 0.10%)p99.99( 99.90%) 40. (0.00001) RY*( 3) H 5 s( 0.06%)p99.99( 99.94%) 41. (0.00001) RY*( 4) H 5 s( 0.00%)p 1.00(100.00%) 42. (0.00102) RY*( 1) H 6 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0134 -0.1188 0.0000 43. (0.00039) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 44. (0.00035) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9937 0.1123 0.0000 45. (0.00001) RY*( 4) H 6 s( 1.52%)p64.95( 98.48%) 46. (0.00156) RY*( 1) N 7 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0031 0.7736 0.0023 0.5713 0.0000 0.0000 -0.2491 0.0000 0.0000 -0.0766 -0.0002 47. (0.00095) RY*( 2) N 7 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0002 -0.0001 0.0006 0.5912 -0.0008 -0.8006 0.0000 0.0000 -0.0287 0.0000 0.0000 0.0935 0.0000 48. (0.00010) RY*( 3) N 7 s( 81.16%)p 0.00( 0.12%)d 0.23( 18.73%) 0.0000 -0.0044 0.8800 0.1928 0.0041 0.0274 0.0030 0.0203 0.0000 0.0000 0.3625 0.0000 0.0000 0.1114 -0.2085 49. (0.00009) RY*( 4) N 7 s( 0.00%)p 1.00( 58.11%)d 0.72( 41.89%) 50. (0.00004) RY*( 5) N 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00003) RY*( 6) N 7 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 52. (0.00002) RY*( 7) N 7 s( 99.68%)p 0.00( 0.10%)d 0.00( 0.22%) 53. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 41.89%)d 1.39( 58.11%) 54. (0.00001) RY*( 9) N 7 s( 13.29%)p 0.54( 7.23%)d 5.98( 79.48%) 55. (0.00001) RY*(10) N 7 s( 5.23%)p 0.01( 0.03%)d18.10( 94.73%) 56. (0.00156) RY*( 1) N 8 s( 0.72%)p99.99( 92.49%)d 9.48( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 0.0004 0.1079 -0.0039 -0.9556 0.0000 0.0000 0.0582 0.0000 0.0000 0.2541 -0.0002 57. (0.00095) RY*( 2) N 8 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0001 -0.0001 0.0009 0.9889 0.0001 0.1117 0.0000 0.0000 -0.0953 0.0000 0.0000 0.0219 0.0000 58. (0.00010) RY*( 3) N 8 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 -0.0850 0.0000 0.0000 -0.3697 -0.2087 59. (0.00009) RY*( 4) N 8 s( 0.00%)p 1.00( 58.07%)d 0.72( 41.93%) 60. (0.00004) RY*( 5) N 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 61. (0.00003) RY*( 6) N 8 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 62. (0.00002) RY*( 7) N 8 s( 99.24%)p 0.00( 0.01%)d 0.01( 0.75%) 63. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 41.93%)d 1.39( 58.07%) 64. (0.00001) RY*( 9) N 8 s( 13.67%)p 0.53( 7.31%)d 5.78( 79.03%) 65. (0.00001) RY*(10) N 8 s( 5.32%)p 0.01( 0.04%)d17.78( 94.64%) 66. (0.00156) RY*( 1) N 9 s( 0.72%)p99.99( 92.49%)d 9.49( 6.80%) 0.0000 -0.0249 0.0788 -0.0182 -0.0036 -0.8815 0.0016 0.3844 0.0000 0.0000 0.1910 0.0000 0.0000 -0.1774 -0.0002 67. (0.00095) RY*( 2) N 9 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0001 0.0000 -0.0004 -0.3978 -0.0009 -0.9123 0.0000 0.0000 0.0666 0.0000 0.0000 0.0716 0.0000 68. (0.00010) RY*( 3) N 9 s( 81.15%)p 0.00( 0.12%)d 0.23( 18.73%) 0.0000 -0.0044 0.8799 0.1928 -0.0046 -0.0313 0.0020 0.0137 0.0000 0.0000 -0.2777 0.0000 0.0000 0.2583 -0.2085 69. (0.00009) RY*( 4) N 9 s( 0.00%)p 1.00( 58.15%)d 0.72( 41.85%) 70. (0.00004) RY*( 5) N 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 71. (0.00003) RY*( 6) N 9 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 72. (0.00002) RY*( 7) N 9 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 73. (0.00000) RY*( 8) N 9 s( 0.00%)p 1.00( 41.85%)d 1.39( 58.15%) 74. (0.00001) RY*( 9) N 9 s( 13.26%)p 0.54( 7.22%)d 6.00( 79.52%) 75. (0.00001) RY*(10) N 9 s( 5.28%)p 0.01( 0.03%)d17.94( 94.69%) 76. (0.00332) RY*( 1) B 10 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0299 -0.0369 -0.8198 0.0161 0.3569 0.0000 0.0000 -0.3239 0.0000 0.0001 0.3010 -0.0479 77. (0.00272) RY*( 2) B 10 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0327 0.3979 -0.0750 0.9137 0.0000 -0.0001 -0.0093 0.0000 0.0000 -0.0098 0.0000 78. (0.00202) RY*( 3) B 10 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 0.4076 0.9118 0.0000 0.0000 79. (0.00072) RY*( 4) B 10 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 -0.0272 0.1571 0.0119 -0.0684 0.0000 0.0000 -0.2335 0.0000 0.0000 0.2171 0.0306 80. (0.00042) RY*( 5) B 10 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0001 -0.0001 -0.0230 -0.0072 -0.0528 -0.0167 0.0000 0.0000 -0.6795 0.0000 0.0000 -0.7312 -0.0001 81. (0.00021) RY*( 6) B 10 s( 86.73%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 0.0071 -0.1241 -0.0031 0.0541 0.0000 -0.0002 0.2475 0.0001 0.0000 -0.2301 0.0135 82. (0.00012) RY*( 7) B 10 s( 0.00%)p 1.00( 63.33%)d 0.58( 36.67%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0001 0.0026 0.7958 0.0000 -0.5477 0.2584 0.0000 0.0000 83. (0.00000) RY*( 8) B 10 s( 26.29%)p 0.57( 14.99%)d 2.23( 58.72%) 84. (0.00000) RY*( 9) B 10 s( 0.00%)p 1.00( 36.80%)d 1.72( 63.20%) 85. (0.00001) RY*(10) B 10 s( 0.18%)p 1.23( 0.23%)d99.99( 99.59%) 86. (0.00332) RY*( 1) B 11 s( 0.11%)p99.99( 80.12%)d99.99( 19.77%) 0.0000 -0.0053 0.0130 0.0299 0.0324 0.7195 0.0240 0.5310 0.0000 0.0000 0.4226 0.0000 0.0000 0.1299 -0.0479 87. (0.00272) RY*( 2) B 11 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 -0.0001 0.0001 0.0486 -0.5918 -0.0658 0.8018 0.0000 0.0000 0.0040 -0.0001 0.0001 -0.0128 0.0000 88. (0.00202) RY*( 3) B 11 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 -0.5858 0.8088 0.0000 0.0000 89. (0.00072) RY*( 4) B 11 s( 86.72%)p 0.03( 3.01%)d 0.12( 10.27%) 0.0000 0.0144 0.9311 0.0053 0.0239 -0.1376 0.0177 -0.1016 0.0000 0.0000 0.3048 0.0000 0.0000 0.0941 0.0306 90. (0.00042) RY*( 5) B 11 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0003 -0.0002 0.0343 0.0107 -0.0464 -0.0147 0.0000 0.0000 0.2935 0.0000 0.0000 -0.9540 0.0000 91. (0.00021) RY*( 6) B 11 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1353 0.9213 -0.0062 0.1090 -0.0046 0.0804 0.0000 0.0000 -0.3231 0.0000 0.0000 -0.0995 0.0136 92. (0.00012) RY*( 7) B 11 s( 0.00%)p 1.00( 63.30%)d 0.58( 36.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7956 0.0000 0.4983 0.3445 0.0000 0.0000 93. (0.00000) RY*( 8) B 11 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 94. (0.00000) RY*( 9) B 11 s( 0.00%)p 1.00( 36.82%)d 1.72( 63.18%) 95. (0.00001) RY*(10) B 11 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 96. (0.00332) RY*( 1) B 12 s( 0.11%)p99.99( 80.12%)d99.99( 19.77%) 0.0000 -0.0053 0.0132 0.0299 0.0045 0.1008 -0.0401 -0.8885 0.0000 0.0000 -0.0986 0.0000 0.0000 -0.4309 -0.0479 97. (0.00272) RY*( 2) B 12 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0813 0.9902 -0.0092 0.1123 0.0000 0.0000 -0.0130 0.0000 0.0000 0.0032 0.0000 98. (0.00202) RY*( 3) B 12 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0161 -0.0001 0.9934 0.1029 0.0000 0.0000 99. (0.00072) RY*( 4) B 12 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0055 0.0033 -0.0192 -0.0295 0.1700 0.0000 0.0001 -0.0713 0.0000 0.0000 -0.3108 0.0306 100. (0.00042) RY*( 5) B 12 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0001 0.0000 0.0573 0.0180 0.0065 0.0021 0.0000 0.0000 0.9730 0.0001 0.0000 -0.2228 0.0000 101. (0.00021) RY*( 6) B 12 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1350 0.9214 -0.0009 0.0152 0.0077 -0.1345 0.0000 -0.0004 0.0755 0.0000 0.0001 0.3295 0.0137 102. (0.00012) RY*( 7) B 12 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 0.0498 -0.6038 0.0001 0.0000 103. (0.00000) RY*( 8) B 12 s( 0.00%)p 1.00( 36.83%)d 1.71( 63.17%) 104. (0.00000) RY*( 9) B 12 s( 26.30%)p 0.57( 14.96%)d 2.23( 58.74%) 105. (0.00001) RY*(10) B 12 s( 0.18%)p 1.43( 0.25%)d99.99( 99.57%) 106. (0.00614) BD*( 1) H 1 - B 10 ( 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 10 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.7241 0.0247 0.3156 -0.0107 0.0000 0.0000 0.0173 0.0000 0.0000 -0.0161 0.0098 107. (0.01234) BD*( 1) H 2 - N 7 ( 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 7 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7064 0.0105 0.5218 0.0078 0.0000 0.0000 0.0116 0.0000 0.0000 0.0036 -0.0119 108. (0.00614) BD*( 1) H 3 - B 12 ( 45.97%) 0.6780* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0022 0.0191 0.0000 ( 54.03%) -0.7351* B 12 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.0887 -0.0030 -0.7849 0.0267 0.0000 0.0000 0.0053 0.0000 0.0000 0.0230 0.0098 109. (0.01234) BD*( 1) H 4 - N 9 ( 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 9 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.8051 0.0120 -0.3510 -0.0052 0.0000 0.0000 0.0089 0.0000 0.0000 -0.0083 0.0119 110. (0.00614) BD*( 1) H 5 - B 11 ( 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 11 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.6353 -0.0216 0.4693 -0.0160 0.0000 0.0000 -0.0226 0.0000 0.0000 -0.0069 0.0098 111. (0.01234) BD*( 1) H 6 - N 8 ( 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 8 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 -0.0986 -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) N 7 - B 10 ( 23.53%) 0.4851* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.1483 0.0127 -0.7695 0.0095 0.0000 0.0000 -0.0025 0.0000 0.0000 -0.0067 -0.0085 ( 76.47%) -0.8745* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.1150 0.0306 0.8176 0.0491 0.0000 0.0000 -0.0155 0.0000 0.0000 -0.0425 -0.0206 113. (0.01539) BD*( 1) N 7 - B 12 ( 23.53%) 0.4851* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6919 -0.0129 -0.3680 -0.0094 0.0000 0.0000 0.0059 0.0000 0.0000 -0.0042 0.0085 ( 76.47%) -0.8745* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7476 -0.0559 0.3503 -0.0148 0.0001 0.0000 0.0367 0.0000 0.0000 -0.0264 0.0206 114. (0.17642) BD*( 2) N 7 - B 12 ( 11.79%) 0.3433* N 7 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 ( 88.21%) -0.9392* B 12 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.9976 0.0315 0.0000 -0.0518 0.0330 0.0000 0.0000 115. (0.01539) BD*( 1) N 8 - B 10 ( 23.53%) 0.4851* N 8 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.6646 -0.0017 -0.4151 0.0158 0.0000 0.0000 -0.0065 0.0000 0.0000 -0.0030 0.0085 ( 76.47%) -0.8745* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.6772 0.0151 0.4723 0.0558 0.0000 0.0000 -0.0412 0.0000 0.0000 -0.0186 0.0206 116. (0.17641) BD*( 2) N 8 - B 10 ( 11.79%) 0.3433* N 8 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 ( 88.21%) -0.9392* B 10 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 117. (0.01539) BD*( 1) N 8 - B 11 ( 23.53%) 0.4851* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.7406 0.0019 0.2563 -0.0158 0.0000 0.0000 -0.0046 0.0000 0.0000 0.0056 -0.0085 ( 76.47%) -0.8745* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.7656 0.0272 -0.3092 -0.0510 0.0000 0.0000 -0.0290 0.0000 0.0000 0.0347 -0.0206 118. (0.01539) BD*( 1) N 9 - B 11 ( 23.53%) 0.4851* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0272 -0.0145 -0.7832 0.0065 0.0000 0.0000 -0.0007 0.0000 0.0000 -0.0072 -0.0085 ( 76.47%) -0.8745* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.0705 -0.0408 0.8226 0.0410 0.0000 0.0000 -0.0045 0.0000 0.0000 -0.0450 -0.0206 119. (0.17640) BD*( 2) N 9 - B 11 ( 11.79%) 0.3433* N 9 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 ( 88.21%) -0.9392* B 11 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 -0.0027 -0.0613 0.0000 0.0000 120. (0.01539) BD*( 1) N 9 - B 12 ( 23.53%) 0.4851* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.5923 0.0146 -0.5131 -0.0063 0.0000 0.0000 -0.0071 0.0000 0.0000 -0.0012 0.0085 ( 76.47%) -0.8745* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.6506 0.0578 0.5084 -0.0020 0.0000 0.0000 -0.0445 0.0000 0.0000 -0.0078 0.0206 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) N 7 - B 10 90.0 277.9 90.0 282.0 4.1 90.0 95.6 2.3 8. BD ( 1) N 7 - B 12 90.0 155.0 90.0 150.9 4.1 90.0 337.3 2.3 9. BD ( 2) N 7 - B 12 90.0 155.0 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) N 8 - B 10 90.0 35.0 90.0 30.9 4.1 90.0 217.3 2.3 11. BD ( 2) N 8 - B 10 90.0 35.0 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) N 8 - B 11 90.0 157.9 90.0 162.0 4.1 90.0 335.6 2.3 13. BD ( 1) N 9 - B 11 90.0 275.0 90.0 270.9 4.1 90.0 97.3 2.3 14. BD ( 2) N 9 - B 11 90.0 275.0 0.0 0.0 90.0 0.0 0.0 90.0 15. BD ( 1) N 9 - B 12 90.0 37.9 90.0 42.0 4.1 90.0 215.6 2.3 114. BD*( 2) N 7 - B 12 90.0 155.0 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) N 8 - B 10 90.0 35.0 0.0 0.0 90.0 0.0 0.0 90.0 119. BD*( 2) N 9 - B 11 90.0 275.0 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 10 / 46. RY*( 1) N 7 0.70 1.88 0.032 1. BD ( 1) H 1 - B 10 / 56. RY*( 1) N 8 0.70 1.88 0.032 1. BD ( 1) H 1 - B 10 /113. BD*( 1) N 7 - B 12 3.38 0.91 0.050 1. BD ( 1) H 1 - B 10 /117. BD*( 1) N 8 - B 11 3.38 0.91 0.050 2. BD ( 1) H 2 - N 7 / 76. RY*( 1) B 10 0.90 1.53 0.033 2. BD ( 1) H 2 - N 7 / 96. RY*( 1) B 12 0.90 1.53 0.033 2. BD ( 1) H 2 - N 7 /112. BD*( 1) N 7 - B 10 1.12 1.12 0.032 2. BD ( 1) H 2 - N 7 /113. BD*( 1) N 7 - B 12 1.12 1.12 0.032 2. BD ( 1) H 2 - N 7 /115. BD*( 1) N 8 - B 10 1.83 1.12 0.040 2. BD ( 1) H 2 - N 7 /120. BD*( 1) N 9 - B 12 1.83 1.12 0.040 3. BD ( 1) H 3 - B 12 / 46. RY*( 1) N 7 0.70 1.88 0.032 3. BD ( 1) H 3 - B 12 / 66. RY*( 1) N 9 0.70 1.88 0.032 3. BD ( 1) H 3 - B 12 /112. BD*( 1) N 7 - B 10 3.38 0.91 0.050 3. BD ( 1) H 3 - B 12 /118. BD*( 1) N 9 - B 11 3.38 0.91 0.050 4. BD ( 1) H 4 - N 9 / 86. RY*( 1) B 11 0.90 1.53 0.033 4. BD ( 1) H 4 - N 9 / 96. RY*( 1) B 12 0.90 1.53 0.033 4. BD ( 1) H 4 - N 9 /113. BD*( 1) N 7 - B 12 1.83 1.12 0.040 4. BD ( 1) H 4 - N 9 /117. BD*( 1) N 8 - B 11 1.83 1.12 0.040 4. BD ( 1) H 4 - N 9 /118. BD*( 1) N 9 - B 11 1.12 1.12 0.032 4. BD ( 1) H 4 - N 9 /120. BD*( 1) N 9 - B 12 1.12 1.12 0.032 5. BD ( 1) H 5 - B 11 / 56. RY*( 1) N 8 0.70 1.88 0.032 5. BD ( 1) H 5 - B 11 / 66. RY*( 1) N 9 0.70 1.88 0.032 5. BD ( 1) H 5 - B 11 /115. BD*( 1) N 8 - B 10 3.38 0.91 0.050 5. BD ( 1) H 5 - B 11 /120. BD*( 1) N 9 - B 12 3.38 0.91 0.050 6. BD ( 1) H 6 - N 8 / 76. RY*( 1) B 10 0.90 1.53 0.033 6. BD ( 1) H 6 - N 8 / 86. RY*( 1) B 11 0.90 1.53 0.033 6. BD ( 1) H 6 - N 8 /112. BD*( 1) N 7 - B 10 1.83 1.12 0.040 6. BD ( 1) H 6 - N 8 /115. BD*( 1) N 8 - B 10 1.12 1.12 0.032 6. BD ( 1) H 6 - N 8 /117. BD*( 1) N 8 - B 11 1.12 1.12 0.032 6. BD ( 1) H 6 - N 8 /118. BD*( 1) N 9 - B 11 1.83 1.12 0.040 7. BD ( 1) N 7 - B 10 / 97. RY*( 2) B 12 1.29 1.11 0.034 7. BD ( 1) N 7 - B 10 /107. BD*( 1) H 2 - N 7 1.65 1.18 0.039 7. BD ( 1) N 7 - B 10 /108. BD*( 1) H 3 - B 12 1.52 1.20 0.038 7. BD ( 1) N 7 - B 10 /111. BD*( 1) H 6 - N 8 1.89 1.18 0.042 7. BD ( 1) N 7 - B 10 /113. BD*( 1) N 7 - B 12 5.00 1.19 0.069 7. BD ( 1) N 7 - B 10 /120. BD*( 1) N 9 - B 12 0.63 1.19 0.025 8. BD ( 1) N 7 - B 12 / 77. RY*( 2) B 10 1.29 1.11 0.034 8. BD ( 1) N 7 - B 12 /106. BD*( 1) H 1 - B 10 1.52 1.20 0.038 8. BD ( 1) N 7 - B 12 /107. BD*( 1) H 2 - N 7 1.64 1.18 0.039 8. BD ( 1) N 7 - B 12 /109. BD*( 1) H 4 - N 9 1.89 1.18 0.042 8. BD ( 1) N 7 - B 12 /112. BD*( 1) N 7 - B 10 5.00 1.19 0.069 8. BD ( 1) N 7 - B 12 /115. BD*( 1) N 8 - B 10 0.63 1.19 0.025 9. BD ( 2) N 7 - B 12 / 27. RY*( 2) H 2 0.74 2.54 0.040 9. BD ( 2) N 7 - B 12 / 78. RY*( 3) B 10 0.95 1.85 0.039 9. BD ( 2) N 7 - B 12 / 82. RY*( 7) B 10 1.18 1.08 0.033 9. BD ( 2) N 7 - B 12 /114. BD*( 2) N 7 - B 12 0.72 0.33 0.014 9. BD ( 2) N 7 - B 12 /116. BD*( 2) N 8 - B 10 37.57 0.33 0.100 10. BD ( 1) N 8 - B 10 / 87. RY*( 2) B 11 1.29 1.11 0.034 10. BD ( 1) N 8 - B 10 /107. BD*( 1) H 2 - N 7 1.89 1.18 0.042 10. BD ( 1) N 8 - B 10 /110. BD*( 1) H 5 - B 11 1.52 1.20 0.038 10. BD ( 1) N 8 - B 10 /111. BD*( 1) H 6 - N 8 1.65 1.18 0.039 10. BD ( 1) N 8 - B 10 /117. BD*( 1) N 8 - B 11 5.00 1.19 0.069 10. BD ( 1) N 8 - B 10 /118. BD*( 1) N 9 - B 11 0.63 1.19 0.025 11. BD ( 2) N 8 - B 10 / 43. RY*( 2) H 6 0.74 2.54 0.040 11. BD ( 2) N 8 - B 10 / 88. RY*( 3) B 11 0.95 1.85 0.039 11. BD ( 2) N 8 - B 10 / 92. RY*( 7) B 11 1.18 1.08 0.033 11. BD ( 2) N 8 - B 10 /116. BD*( 2) N 8 - B 10 0.72 0.33 0.014 11. BD ( 2) N 8 - B 10 /119. BD*( 2) N 9 - B 11 37.56 0.33 0.100 12. BD ( 1) N 8 - B 11 / 77. RY*( 2) B 10 1.29 1.11 0.034 12. BD ( 1) N 8 - B 11 /106. BD*( 1) H 1 - B 10 1.52 1.20 0.038 12. BD ( 1) N 8 - B 11 /109. BD*( 1) H 4 - N 9 1.89 1.18 0.042 12. BD ( 1) N 8 - B 11 /111. BD*( 1) H 6 - N 8 1.64 1.18 0.039 12. BD ( 1) N 8 - B 11 /112. BD*( 1) N 7 - B 10 0.63 1.19 0.025 12. BD ( 1) N 8 - B 11 /115. BD*( 1) N 8 - B 10 5.00 1.19 0.069 13. BD ( 1) N 9 - B 11 / 97. RY*( 2) B 12 1.29 1.11 0.034 13. BD ( 1) N 9 - B 11 /108. BD*( 1) H 3 - B 12 1.52 1.20 0.038 13. BD ( 1) N 9 - B 11 /109. BD*( 1) H 4 - N 9 1.65 1.18 0.039 13. BD ( 1) N 9 - B 11 /111. BD*( 1) H 6 - N 8 1.89 1.18 0.042 13. BD ( 1) N 9 - B 11 /113. BD*( 1) N 7 - B 12 0.63 1.19 0.025 13. BD ( 1) N 9 - B 11 /120. BD*( 1) N 9 - B 12 5.00 1.19 0.069 14. BD ( 2) N 9 - B 11 / 35. RY*( 2) H 4 0.74 2.54 0.040 14. BD ( 2) N 9 - B 11 / 98. RY*( 3) B 12 0.95 1.85 0.039 14. BD ( 2) N 9 - B 11 /102. RY*( 7) B 12 1.18 1.08 0.033 14. BD ( 2) N 9 - B 11 /114. BD*( 2) N 7 - B 12 37.57 0.33 0.100 14. BD ( 2) N 9 - B 11 /119. BD*( 2) N 9 - B 11 0.72 0.33 0.014 15. BD ( 1) N 9 - B 12 / 87. RY*( 2) B 11 1.29 1.11 0.034 15. BD ( 1) N 9 - B 12 /107. BD*( 1) H 2 - N 7 1.89 1.18 0.042 15. BD ( 1) N 9 - B 12 /109. BD*( 1) H 4 - N 9 1.64 1.18 0.039 15. BD ( 1) N 9 - B 12 /110. BD*( 1) H 5 - B 11 1.52 1.20 0.038 15. BD ( 1) N 9 - B 12 /117. BD*( 1) N 8 - B 11 0.64 1.19 0.025 15. BD ( 1) N 9 - B 12 /118. BD*( 1) N 9 - B 11 5.00 1.19 0.069 16. CR ( 1) N 7 / 77. RY*( 2) B 10 1.82 14.56 0.145 16. CR ( 1) N 7 / 97. RY*( 2) B 12 1.82 14.56 0.145 16. CR ( 1) N 7 /112. BD*( 1) N 7 - B 10 0.75 14.64 0.094 16. CR ( 1) N 7 /113. BD*( 1) N 7 - B 12 0.75 14.64 0.094 17. CR ( 1) N 8 / 77. RY*( 2) B 10 1.82 14.56 0.145 17. CR ( 1) N 8 / 87. RY*( 2) B 11 1.82 14.56 0.145 17. CR ( 1) N 8 /115. BD*( 1) N 8 - B 10 0.75 14.64 0.094 17. CR ( 1) N 8 /117. BD*( 1) N 8 - B 11 0.75 14.64 0.094 18. CR ( 1) N 9 / 87. RY*( 2) B 11 1.82 14.56 0.145 18. CR ( 1) N 9 / 97. RY*( 2) B 12 1.82 14.56 0.145 18. CR ( 1) N 9 /118. BD*( 1) N 9 - B 11 0.75 14.64 0.094 18. CR ( 1) N 9 /120. BD*( 1) N 9 - B 12 0.75 14.64 0.094 19. CR ( 1) B 10 /107. BD*( 1) H 2 - N 7 0.94 7.14 0.074 19. CR ( 1) B 10 /111. BD*( 1) H 6 - N 8 0.94 7.14 0.074 19. CR ( 1) B 10 /113. BD*( 1) N 7 - B 12 2.03 7.16 0.108 19. CR ( 1) B 10 /117. BD*( 1) N 8 - B 11 2.03 7.16 0.108 20. CR ( 1) B 11 /109. BD*( 1) H 4 - N 9 0.95 7.14 0.074 20. CR ( 1) B 11 /111. BD*( 1) H 6 - N 8 0.94 7.14 0.074 20. CR ( 1) B 11 /115. BD*( 1) N 8 - B 10 2.03 7.16 0.108 20. CR ( 1) B 11 /120. BD*( 1) N 9 - B 12 2.03 7.16 0.108 21. CR ( 1) B 12 /107. BD*( 1) H 2 - N 7 0.94 7.14 0.074 21. CR ( 1) B 12 /109. BD*( 1) H 4 - N 9 0.94 7.14 0.074 21. CR ( 1) B 12 /112. BD*( 1) N 7 - B 10 2.03 7.16 0.108 21. CR ( 1) B 12 /118. BD*( 1) N 9 - B 11 2.03 7.16 0.108 114. BD*( 2) N 7 - B 12 / 98. RY*( 3) B 12 0.52 1.51 0.084 114. BD*( 2) N 7 - B 12 /102. RY*( 7) B 12 1.60 0.75 0.104 116. BD*( 2) N 8 - B 10 / 78. RY*( 3) B 10 0.52 1.51 0.084 116. BD*( 2) N 8 - B 10 / 82. RY*( 7) B 10 1.61 0.75 0.104 119. BD*( 2) N 9 - B 11 / 88. RY*( 3) B 11 0.52 1.51 0.084 119. BD*( 2) N 9 - B 11 / 92. RY*( 7) B 11 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 10 1.98670 -0.40394 117(v),113(v),46(v),56(v) 2. BD ( 1) H 2 - N 7 1.98495 -0.61482 120(v),115(v),113(g),112(g) 96(v),76(v) 3. BD ( 1) H 3 - B 12 1.98670 -0.40392 112(v),118(v),46(v),66(v) 4. BD ( 1) H 4 - N 9 1.98495 -0.61483 113(v),117(v),118(g),120(g) 86(v),96(v) 5. BD ( 1) H 5 - B 11 1.98670 -0.40394 120(v),115(v),66(v),56(v) 6. BD ( 1) H 6 - N 8 1.98495 -0.61480 112(v),118(v),115(g),117(g) 86(v),76(v) 7. BD ( 1) N 7 - B 10 1.98438 -0.68871 113(g),111(v),107(g),108(v) 97(v),120(v) 8. BD ( 1) N 7 - B 12 1.98438 -0.68871 112(g),109(v),107(g),106(v) 77(v),115(v) 9. BD ( 2) N 7 - B 12 1.82091 -0.27139 116(v),82(v),78(v),27(v) 114(g) 10. BD ( 1) N 8 - B 10 1.98438 -0.68873 117(g),107(v),111(g),110(v) 87(v),118(v) 11. BD ( 2) N 8 - B 10 1.82093 -0.27140 119(v),92(v),88(v),43(v) 116(g) 12. BD ( 1) N 8 - B 11 1.98438 -0.68868 115(g),109(v),111(g),106(v) 77(v),112(v) 13. BD ( 1) N 9 - B 11 1.98438 -0.68871 120(g),111(v),109(g),108(v) 97(v),113(v) 14. BD ( 2) N 9 - B 11 1.82090 -0.27139 114(v),102(v),98(v),35(v) 119(g) 15. BD ( 1) N 9 - B 12 1.98438 -0.68869 118(g),107(v),109(g),110(v) 87(v),117(v) 16. CR ( 1) N 7 1.99943 -14.13097 77(v),97(v),112(g),113(g) 17. CR ( 1) N 8 1.99943 -14.13097 77(v),87(v),115(g),117(g) 18. CR ( 1) N 9 1.99943 -14.13096 87(v),97(v),118(g),120(g) 19. CR ( 1) B 10 1.99917 -6.65245 117(v),113(v),107(v),111(v) 20. CR ( 1) B 11 1.99917 -6.65247 115(v),120(v),109(v),111(v) 21. CR ( 1) B 12 1.99917 -6.65246 112(v),118(v),107(v),109(v) 22. RY*( 1) H 1 0.00026 0.73512 23. RY*( 2) H 1 0.00001 2.87303 24. RY*( 3) H 1 0.00001 2.48938 25. RY*( 4) H 1 0.00001 2.22599 26. RY*( 1) H 2 0.00102 0.69908 27. RY*( 2) H 2 0.00039 2.26811 28. RY*( 3) H 2 0.00035 2.51064 29. RY*( 4) H 2 0.00001 3.01244 30. RY*( 1) H 3 0.00025 0.73513 31. RY*( 2) H 3 0.00001 2.40661 32. RY*( 3) H 3 0.00001 2.95582 33. RY*( 4) H 3 0.00001 2.22600 34. RY*( 1) H 4 0.00102 0.69909 35. RY*( 2) H 4 0.00039 2.26812 36. RY*( 3) H 4 0.00035 2.51063 37. RY*( 4) H 4 0.00001 3.01243 38. RY*( 1) H 5 0.00025 0.73513 39. RY*( 2) H 5 0.00001 2.76409 40. RY*( 3) H 5 0.00001 2.59830 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) N 7 0.00156 1.47220 47. RY*( 2) N 7 0.00095 1.19036 48. RY*( 3) N 7 0.00010 2.12687 49. RY*( 4) N 7 0.00009 1.25269 50. RY*( 5) N 7 0.00004 1.98327 51. RY*( 6) N 7 0.00003 2.50499 52. RY*( 7) N 7 0.00002 3.44332 53. RY*( 8) N 7 0.00000 1.51129 54. RY*( 9) N 7 0.00001 2.48824 55. RY*( 10) N 7 0.00001 2.22274 56. RY*( 1) N 8 0.00156 1.47211 57. RY*( 2) N 8 0.00095 1.19042 58. RY*( 3) N 8 0.00010 2.12662 59. RY*( 4) N 8 0.00009 1.25305 60. RY*( 5) N 8 0.00004 1.98328 61. RY*( 6) N 8 0.00003 2.50492 62. RY*( 7) N 8 0.00002 3.50417 63. RY*( 8) N 8 0.00000 1.51091 64. RY*( 9) N 8 0.00001 2.42953 65. RY*( 10) N 8 0.00001 2.22084 66. RY*( 1) N 9 0.00156 1.47219 67. RY*( 2) N 9 0.00095 1.19034 68. RY*( 3) N 9 0.00010 2.12649 69. RY*( 4) N 9 0.00009 1.25224 70. RY*( 5) N 9 0.00004 1.98325 71. RY*( 6) N 9 0.00003 2.50500 72. RY*( 7) N 9 0.00002 3.44059 73. RY*( 8) N 9 0.00000 1.51176 74. RY*( 9) N 9 0.00001 2.49229 75. RY*( 10) N 9 0.00001 2.22172 76. RY*( 1) B 10 0.00332 0.91848 77. RY*( 2) B 10 0.00272 0.42621 78. RY*( 3) B 10 0.00202 1.57573 79. RY*( 4) B 10 0.00072 0.92291 80. RY*( 5) B 10 0.00042 2.00899 81. RY*( 6) B 10 0.00021 2.78025 82. RY*( 7) B 10 0.00012 0.80967 83. RY*( 8) B 10 0.00000 2.16665 84. RY*( 9) B 10 0.00000 1.14499 85. RY*( 10) B 10 0.00001 1.89118 86. RY*( 1) B 11 0.00332 0.91843 87. RY*( 2) B 11 0.00272 0.42621 88. RY*( 3) B 11 0.00202 1.57566 89. RY*( 4) B 11 0.00072 0.92314 90. RY*( 5) B 11 0.00042 2.00894 91. RY*( 6) B 11 0.00021 2.77992 92. RY*( 7) B 11 0.00012 0.80995 93. RY*( 8) B 11 0.00000 2.16681 94. RY*( 9) B 11 0.00000 1.14472 95. RY*( 10) B 11 0.00001 1.89131 96. RY*( 1) B 12 0.00332 0.91836 97. RY*( 2) B 12 0.00272 0.42622 98. RY*( 3) B 12 0.00202 1.57574 99. RY*( 4) B 12 0.00072 0.92283 100. RY*( 5) B 12 0.00042 2.00896 101. RY*( 6) B 12 0.00021 2.78033 102. RY*( 7) B 12 0.00012 0.81004 103. RY*( 8) B 12 0.00000 1.14454 104. RY*( 9) B 12 0.00000 2.16876 105. RY*( 10) B 12 0.00001 1.88929 106. BD*( 1) H 1 - B 10 0.00614 0.50975 107. BD*( 1) H 2 - N 7 0.01234 0.49141 108. BD*( 1) H 3 - B 12 0.00614 0.50975 109. BD*( 1) H 4 - N 9 0.01234 0.49143 110. BD*( 1) H 5 - B 11 0.00614 0.50973 111. BD*( 1) H 6 - N 8 0.01234 0.49142 112. BD*( 1) N 7 - B 10 0.01539 0.50522 113. BD*( 1) N 7 - B 12 0.01539 0.50520 114. BD*( 2) N 7 - B 12 0.17642 0.06322 116(v),119(v),102(g),98(g) 115. BD*( 1) N 8 - B 10 0.01539 0.50525 116. BD*( 2) N 8 - B 10 0.17641 0.06322 119(v),114(v),82(g),78(g) 117. BD*( 1) N 8 - B 11 0.01539 0.50516 118. BD*( 1) N 9 - B 11 0.01539 0.50523 119. BD*( 2) N 9 - B 11 0.17640 0.06323 116(v),114(v),92(g),88(g) 120. BD*( 1) N 9 - B 12 0.01539 0.50519 ------------------------------- 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\GINC-CX1-15-36-1\SP\RB3LYP\6-31G(d,p)\B3H6N3\SCAN-USER-1\22-Nov-20 12\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\borazine M O Analysis\\0,1\H,0,-2.42556959,1.05715129,0.00002086\H,0,-1.94597214, -1.43732989,0.00002547\H,0,0.29724923,-2.62903616,0.00010919\H,0,2.217 76332,-0.96663744,0.00002345\H,0,2.12826799,1.57208466,-0.00005253\H,0 ,-0.27180322,2.40380323,0.0000214\N,0,-1.13378844,-0.83740062,-0.00004 687\N,0,-0.15837565,1.40046535,0.00002787\N,0,1.29217095,-0.56313299,- 0.00001266\B,0,-1.33016816,0.57971418,0.00000387\B,0,1.16716855,0.8620 4428,-0.00001521\B,0,0.1630029,-1.44167001,0.00002609\\Version=EM64L-G 09RevC.01\State=1-A\HF=-242.6845873\RMSD=6.562e-09\Dipole=0.0000674,0. 0000491,0.0000548\Quadrupole=0.887332,0.886034,-1.7733661,0.000243,-0. 0000437,-0.0001111\PG=C01 [X(B3H6N3)]\\@ THE WORLD OF CHEMICAL REACTIONS IS LIKE A STAGE, ON WHICH SCENE AFTER SCENE IS CEASELESSLY PLAYED. THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) Job cpu time: 0 days 0 hours 1 minutes 7.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 22 16:41:59 2012.