Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3856. 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. 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 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 18-Dec-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\smc112\Desktop\3rd year computational lab\sc_borazine_ nbos.chk Default route: MaxDisk=10GB --------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; --------------- borazine energy --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.13005 -1.56961 0.00002 H 0.26903 -2.40422 0.00002 H 2.42435 -1.05988 0.0001 H 1.9476 1.43511 0.00002 H -0.2943 2.62948 -0.00005 H -2.21665 0.96912 0.00002 B -0.16137 1.44196 -0.00001 B -1.1681 -0.86073 0. B 1.32946 -0.58124 0.00002 N -1.29146 0.5646 0.00003 N 1.13469 0.83613 -0.00001 N 0.15677 -1.40073 -0.00004 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.130047 -1.569607 0.000021 2 1 0 0.269031 -2.404218 0.000022 3 1 0 2.424350 -1.059879 0.000102 4 1 0 1.947601 1.435112 0.000021 5 1 0 -0.294296 2.629478 -0.000047 6 1 0 -2.216646 0.969116 0.000020 7 5 0 -0.161366 1.441958 -0.000015 8 5 0 -1.168095 -0.860725 0.000004 9 5 0 1.329465 -0.581240 0.000025 10 7 0 -1.291462 0.564599 0.000026 11 7 0 1.134693 0.836133 -0.000012 12 7 0 0.156767 -1.400727 -0.000044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540108 0.000000 3 H 4.582833 2.540207 0.000000 4 H 5.065131 4.190233 2.540132 0.000000 5 H 4.582827 5.065119 4.582837 2.540199 0.000000 6 H 2.540199 4.190223 5.065142 4.190239 2.540125 7 B 3.597948 3.870183 3.597933 2.108979 1.194937 8 B 1.194933 2.108957 3.597961 3.870198 3.597923 9 B 3.597929 2.108974 1.194935 2.108973 3.597959 10 N 2.293046 3.353955 4.055390 3.354001 2.293047 11 N 4.055381 3.353990 2.293050 1.009750 2.293054 12 N 2.293042 1.009751 2.293057 3.353963 4.055368 6 7 8 9 10 6 H 0.000000 7 B 2.108970 0.000000 8 B 2.108975 2.513137 0.000000 9 B 3.870207 2.513147 2.513149 0.000000 10 N 1.009752 1.430690 1.430653 2.860455 0.000000 11 N 3.353976 1.430662 2.860448 1.430693 2.441302 12 N 3.353989 2.860432 1.430686 1.430657 2.441285 11 12 11 N 0.000000 12 N 2.441287 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 -2.129738 -1.570026 0.000021 2 1 0 0.269503 -2.404165 0.000022 3 1 0 2.424558 -1.059402 0.000102 4 1 0 1.947319 1.435495 0.000021 5 1 0 -0.294813 2.629420 -0.000047 6 1 0 -2.216836 0.968680 0.000020 7 5 0 -0.161650 1.441927 -0.000015 8 5 0 -1.167926 -0.860955 0.000004 9 5 0 1.329579 -0.580978 0.000025 10 7 0 -1.291573 0.564345 0.000026 11 7 0 1.134528 0.836356 -0.000012 12 7 0 0.157043 -1.400696 -0.000044 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684364 5.2683759 2.6342031 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7427250004 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 on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.85D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27364700. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684587430 A.U. after 12 cycles NFock= 12 Conv=0.65D-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 -- -14.31547 -14.31547 -14.31545 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55132 Alpha occ. eigenvalues -- -0.52455 -0.52454 -0.43400 -0.43399 -0.43197 Alpha occ. eigenvalues -- -0.38649 -0.36129 -0.31995 -0.31994 -0.27591 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08952 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12496 0.16903 0.19643 0.19643 0.24253 Alpha virt. eigenvalues -- 0.27182 0.27183 0.28705 0.34560 0.34564 Alpha virt. eigenvalues -- 0.42106 0.45498 0.45498 0.47911 0.47914 Alpha virt. eigenvalues -- 0.50085 0.55302 0.55304 0.63676 0.67010 Alpha virt. eigenvalues -- 0.76387 0.76397 0.79018 0.79018 0.83801 Alpha virt. eigenvalues -- 0.83802 0.87428 0.88027 0.88493 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07219 1.07220 1.09347 Alpha virt. eigenvalues -- 1.11080 1.12903 1.20957 1.20958 1.24711 Alpha virt. eigenvalues -- 1.24713 1.30855 1.30855 1.31031 1.42169 Alpha virt. eigenvalues -- 1.42172 1.49852 1.66268 1.74471 1.74472 Alpha virt. eigenvalues -- 1.80263 1.80267 1.84795 1.84795 1.91397 Alpha virt. eigenvalues -- 1.93276 1.93277 1.98901 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29921 2.32516 2.33069 2.33069 2.34731 Alpha virt. eigenvalues -- 2.34732 2.35655 2.37692 2.37693 2.44112 Alpha virt. eigenvalues -- 2.47244 2.49615 2.49617 2.59834 2.59835 Alpha virt. eigenvalues -- 2.71119 2.71119 2.73524 2.90051 2.90052 Alpha virt. eigenvalues -- 2.90128 3.11325 3.14819 3.14820 3.15236 Alpha virt. eigenvalues -- 3.44216 3.44216 3.56571 3.62910 3.62912 Alpha virt. eigenvalues -- 4.02025 4.16616 4.16618 4.31298 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31547 -14.31547 -14.31545 -6.74680 -6.74679 1 1 H 1S 0.00001 0.00000 0.00001 -0.00047 -0.00036 2 2S 0.00002 0.00003 0.00004 0.00397 0.00111 3 3PX -0.00002 0.00000 -0.00001 -0.00002 -0.00001 4 3PY 0.00000 0.00000 -0.00002 -0.00005 0.00009 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00021 0.00007 0.00003 -0.00021 -0.00008 7 2S -0.00041 -0.00018 -0.00010 0.00030 -0.00022 8 3PX 0.00001 0.00000 0.00000 0.00013 -0.00039 9 3PY -0.00010 -0.00001 0.00001 0.00028 -0.00012 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00001 0.00001 0.00000 -0.00076 0.00038 12 2S 0.00002 0.00004 0.00004 0.00379 0.00155 13 3PX 0.00001 0.00002 0.00000 -0.00003 0.00015 14 3PY 0.00000 -0.00001 0.00000 0.00002 -0.00005 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.00005 0.00021 0.00003 -0.00021 -0.00007 17 2S 0.00007 -0.00044 -0.00011 0.00033 -0.00006 18 3PX -0.00004 0.00007 -0.00001 -0.00014 -0.00030 19 3PY -0.00002 0.00006 -0.00001 -0.00027 0.00040 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00001 0.00001 -0.00051 -0.00056 22 2S 0.00002 0.00004 0.00004 0.00395 0.00099 23 3PX 0.00000 -0.00001 0.00000 0.00002 -0.00005 24 3PY -0.00001 0.00001 0.00002 0.00004 -0.00011 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 -0.00001 0.00022 -0.00022 -0.00004 27 2S -0.00002 -0.00003 -0.00045 0.00010 0.00051 28 3PX 0.00002 0.00003 -0.00009 0.00015 0.00031 29 3PY 0.00000 -0.00002 0.00004 -0.00004 -0.00002 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00001 0.00001 0.44617 0.68316 32 2S -0.00003 0.00015 0.00019 0.02553 0.03894 33 2PX -0.00009 0.00038 -0.00028 0.00012 0.00023 34 2PY 0.00004 -0.00017 -0.00029 -0.00135 -0.00132 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00024 -0.00041 -0.00054 -0.00318 -0.00754 37 3PX 0.00007 -0.00028 0.00022 0.00037 0.00064 38 3PY -0.00011 0.00004 0.00014 -0.00573 0.00027 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00008 0.00022 0.00021 -0.00377 -0.00591 41 4YY -0.00001 0.00002 0.00009 -0.00332 -0.00618 42 4ZZ 0.00002 -0.00004 -0.00006 -0.00457 -0.00705 43 4XY 0.00003 -0.00015 0.00017 -0.00019 0.00036 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 0.39426 0.41446 47 2S 0.00015 0.00006 0.00019 0.02257 0.02364 48 2PX 0.00037 0.00013 0.00002 0.00101 0.00077 49 2PY -0.00015 -0.00007 0.00040 0.00078 0.00045 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00048 -0.00001 -0.00053 -0.00256 -0.00431 52 3PX -0.00025 -0.00001 0.00005 0.00463 0.00113 53 3PY 0.00014 0.00011 -0.00026 0.00371 -0.00022 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00024 0.00007 0.00000 -0.00290 -0.00395 56 4YY 0.00001 -0.00002 0.00030 -0.00325 -0.00326 57 4ZZ -0.00005 -0.00001 -0.00006 -0.00403 -0.00427 58 4XY -0.00013 -0.00003 -0.00005 0.00028 0.00005 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 0.79456 -0.58915 62 2S 0.00012 0.00021 0.00006 0.04536 -0.03351 63 2PX -0.00032 -0.00017 -0.00006 -0.00178 0.00073 64 2PY -0.00033 0.00033 0.00003 0.00077 -0.00034 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00035 -0.00063 -0.00001 -0.00737 0.00776 67 3PX 0.00020 0.00006 -0.00006 -0.00411 -0.00414 68 3PY 0.00026 -0.00022 0.00002 0.00176 0.00161 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00018 0.00003 0.00001 -0.00667 0.00576 71 4YY 0.00000 0.00031 0.00004 -0.00675 0.00525 72 4ZZ -0.00004 -0.00007 0.00000 -0.00817 0.00611 73 4XY 0.00018 0.00001 0.00001 -0.00008 -0.00044 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 -0.04480 -0.10604 0.98589 0.00002 -0.00029 77 2S -0.00154 -0.00366 0.03461 0.00097 0.00015 78 2PX 0.00003 0.00006 -0.00041 0.00030 0.00023 79 2PY -0.00001 -0.00003 0.00018 -0.00012 -0.00005 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00025 -0.00057 0.00438 -0.00851 -0.00142 82 3PX -0.00006 -0.00013 0.00001 -0.00411 -0.00225 83 3PY 0.00005 0.00004 -0.00001 0.00167 0.00032 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00037 0.00083 -0.00838 0.00025 -0.00033 86 4YY 0.00036 0.00090 -0.00856 0.00042 -0.00019 87 4ZZ 0.00040 0.00093 -0.00840 0.00061 0.00024 88 4XY 0.00003 0.00002 -0.00011 0.00012 0.00018 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 -0.28153 0.94765 0.08914 -0.00012 0.00006 92 2S -0.00983 0.03327 0.00318 0.00090 0.00033 93 2PX -0.00011 0.00035 0.00002 -0.00027 -0.00020 94 2PY -0.00008 0.00025 0.00002 -0.00028 0.00015 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00133 0.00421 0.00031 -0.00792 -0.00289 97 3PX 0.00007 -0.00001 0.00010 0.00342 0.00269 98 3PY 0.00008 0.00000 0.00005 0.00350 -0.00159 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00239 -0.00810 -0.00082 0.00003 0.00043 101 4YY 0.00238 -0.00819 -0.00078 0.00029 -0.00008 102 4ZZ 0.00242 -0.00807 -0.00073 0.00064 0.00018 103 4XY -0.00007 0.00013 0.00000 -0.00019 -0.00011 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 0.95077 0.27562 0.07286 -0.00010 0.00016 107 2S 0.03335 0.00972 0.00261 0.00091 0.00038 108 2PX 0.00005 0.00001 0.00000 0.00003 -0.00019 109 2PY -0.00043 -0.00011 -0.00002 0.00038 0.00001 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00426 0.00116 0.00024 -0.00800 -0.00328 112 3PX 0.00000 -0.00001 0.00003 -0.00037 0.00236 113 3PY 0.00007 -0.00008 -0.00011 -0.00485 -0.00070 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00828 -0.00241 -0.00066 0.00034 0.00032 116 4YY -0.00802 -0.00238 -0.00067 0.00002 0.00027 117 4ZZ -0.00811 -0.00233 -0.00059 0.00064 0.00016 118 4XY -0.00003 -0.00003 0.00002 0.00014 -0.00025 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 -0.88851 -0.83512 -0.83512 -0.55132 1 1 H 1S -0.00061 0.01313 0.00872 0.01053 -0.01442 2 2S 0.00005 -0.00101 -0.00128 -0.00157 -0.00449 3 3PX 0.00014 0.00145 0.00187 0.00067 -0.00177 4 3PY 0.00007 0.00107 -0.00025 0.00184 -0.00130 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00000 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0.54677 63 2PX 0.63862 64 2PY 0.60714 65 2PZ 0.25163 66 3S 0.24549 67 3PX 0.10629 68 3PY 0.05211 69 3PZ 0.16728 70 4XX 0.02491 71 4YY 0.02939 72 4ZZ -0.02133 73 4XY 0.03070 74 4XZ 0.00723 75 4YZ 0.01458 76 10 N 1S 1.99164 77 2S 0.77181 78 2PX 0.81968 79 2PY 0.87450 80 2PZ 0.86381 81 3S 0.79872 82 3PX 0.34774 83 3PY 0.33769 84 3PZ 0.68627 85 4XX -0.00496 86 4YY -0.00444 87 4ZZ -0.01870 88 4XY 0.00576 89 4XZ 0.00065 90 4YZ 0.00104 91 11 N 1S 1.99164 92 2S 0.77181 93 2PX 0.83516 94 2PY 0.85902 95 2PZ 0.86380 96 3S 0.79866 97 3PX 0.34488 98 3PY 0.34052 99 3PZ 0.68628 100 4XX -0.00577 101 4YY -0.00554 102 4ZZ -0.01870 103 4XY 0.00766 104 4XZ 0.00076 105 4YZ 0.00093 106 12 N 1S 1.99164 107 2S 0.77181 108 2PX 0.88643 109 2PY 0.80775 110 2PZ 0.86380 111 3S 0.79868 112 3PX 0.33550 113 3PY 0.34993 114 3PZ 0.68628 115 4XX -0.00309 116 4YY -0.00384 117 4ZZ -0.01870 118 4XY 0.00328 119 4XZ 0.00112 120 4YZ 0.00056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779596 -0.003444 -0.000098 0.000008 -0.000098 -0.003442 2 H -0.003444 0.455283 -0.003445 -0.000108 0.000008 -0.000107 3 H -0.000098 -0.003445 0.779563 -0.003445 -0.000098 0.000008 4 H 0.000008 -0.000108 -0.003445 0.455289 -0.003445 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003445 0.779574 -0.003444 6 H -0.003442 -0.000107 0.000008 -0.000107 -0.003444 0.455299 7 B 0.002907 0.000834 0.002906 -0.030039 0.383126 -0.030044 8 B 0.383113 -0.030034 0.002907 0.000833 0.002907 -0.030032 9 B 0.002909 -0.030041 0.383127 -0.030041 0.002907 0.000833 10 N -0.037337 0.002242 -0.000062 0.002242 -0.037328 0.356176 11 N -0.000062 0.002242 -0.037320 0.356183 -0.037322 0.002241 12 N -0.037332 0.356181 -0.037317 0.002242 -0.000062 0.002241 7 8 9 10 11 12 1 H 0.002907 0.383113 0.002909 -0.037337 -0.000062 -0.037332 2 H 0.000834 -0.030034 -0.030041 0.002242 0.002242 0.356181 3 H 0.002906 0.002907 0.383127 -0.000062 -0.037320 -0.037317 4 H -0.030039 0.000833 -0.030041 0.002242 0.356183 0.002242 5 H 0.383126 0.002907 0.002907 -0.037328 -0.037322 -0.000062 6 H -0.030044 -0.030032 0.000833 0.356176 0.002241 0.002241 7 B 3.477641 -0.009069 -0.009050 0.460170 0.460201 -0.017050 8 B -0.009069 3.477534 -0.009053 0.460140 -0.017042 0.460182 9 B -0.009050 -0.009053 3.477676 -0.017056 0.460169 0.460207 10 N 0.460170 0.460140 -0.017056 6.335230 -0.026617 -0.026599 11 N 0.460201 -0.017042 0.460169 -0.026617 6.335079 -0.026629 12 N -0.017050 0.460182 0.460207 -0.026599 -0.026629 6.335095 Mulliken charges: 1 1 H -0.086718 2 H 0.250392 3 H -0.086724 4 H 0.250388 5 H -0.086725 6 H 0.250379 7 B 0.307467 8 B 0.307614 9 B 0.307412 10 N -0.471203 11 N -0.471124 12 N -0.471158 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220742 8 B 0.220895 9 B 0.220688 10 N -0.220824 11 N -0.220735 12 N -0.220766 Electronic spatial extent (au): = 476.2635 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2433 YY= -33.2434 ZZ= -36.8215 XY= 0.0002 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1928 YY= 1.1926 ZZ= -2.3854 XY= 0.0002 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7300 YYY= -13.5926 ZZZ= 0.0000 XYY= 4.7301 XXY= 13.5918 XXZ= -0.0002 XZZ= -0.0003 YZZ= -0.0002 YYZ= 0.0006 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8727 YYYY= -303.8712 ZZZZ= -36.6050 XXXY= 0.0008 XXXZ= -0.0006 YYYX= 0.0013 YYYZ= -0.0001 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -101.2909 XXZZ= -61.7557 YYZZ= -61.7557 XXYZ= 0.0008 YYXZ= 0.0001 ZZXY= 0.0002 N-N= 1.977427250004D+02 E-N=-9.594877842121D+02 KE= 2.403795753740D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.315470 21.954823 2 O -14.315466 21.954803 3 O -14.315455 21.954801 4 O -6.746800 10.796484 5 O -6.746792 10.795077 6 O -6.746789 10.794941 7 O -0.888512 1.824996 8 O -0.835119 1.979204 9 O -0.835115 1.979202 10 O -0.551315 1.276454 11 O -0.524546 1.473061 12 O -0.524542 1.473055 13 O -0.433995 1.481273 14 O -0.433994 1.481266 15 O -0.431973 1.596568 16 O -0.386487 0.902873 17 O -0.361289 1.143154 18 O -0.319949 1.188441 19 O -0.319944 1.188447 20 O -0.275908 1.475419 21 O -0.275902 1.475446 22 V 0.024218 1.052949 23 V 0.024221 1.052965 24 V 0.089521 1.039864 25 V 0.118238 1.085620 26 V 0.118244 1.085619 27 V 0.124958 1.392409 28 V 0.169027 1.092014 29 V 0.196426 1.111780 30 V 0.196434 1.111787 31 V 0.242525 0.752742 32 V 0.271822 1.069781 33 V 0.271826 1.069789 34 V 0.287051 1.027200 35 V 0.345598 1.607707 36 V 0.345641 1.608008 37 V 0.421065 1.588721 38 V 0.454975 1.253642 39 V 0.454977 1.253645 40 V 0.479109 1.517038 41 V 0.479136 1.517000 42 V 0.500845 1.391418 43 V 0.553022 2.133047 44 V 0.553038 2.133010 45 V 0.636758 3.007628 46 V 0.670100 2.913792 47 V 0.763871 2.073319 48 V 0.763966 2.073185 49 V 0.790178 2.857777 50 V 0.790185 2.857756 51 V 0.838014 2.552464 52 V 0.838017 2.552472 53 V 0.874281 1.927526 54 V 0.880273 2.876448 55 V 0.884925 2.845896 56 V 0.889107 2.602024 57 V 0.889110 2.602064 58 V 1.020899 2.261559 59 V 1.072189 2.407062 60 V 1.072200 2.407028 61 V 1.093473 2.039153 62 V 1.110803 2.632569 63 V 1.129033 2.032558 64 V 1.209575 2.101113 65 V 1.209579 2.101115 66 V 1.247112 2.313093 67 V 1.247129 2.313127 68 V 1.308548 2.291376 69 V 1.308551 2.291378 70 V 1.310306 2.176786 71 V 1.421692 2.745388 72 V 1.421723 2.745344 73 V 1.498520 2.514551 74 V 1.662683 3.325410 75 V 1.744711 3.159463 76 V 1.744718 3.159576 77 V 1.802626 3.023679 78 V 1.802666 3.023540 79 V 1.847949 2.817956 80 V 1.847951 2.817962 81 V 1.913975 2.886401 82 V 1.932761 3.310357 83 V 1.932774 3.310367 84 V 1.989006 3.270321 85 V 2.148711 3.311190 86 V 2.148714 3.311195 87 V 2.299214 3.603815 88 V 2.325158 3.124082 89 V 2.330688 3.547962 90 V 2.330693 3.547959 91 V 2.347314 3.141236 92 V 2.347316 3.141238 93 V 2.356553 3.796373 94 V 2.376921 3.711597 95 V 2.376929 3.711594 96 V 2.441120 3.419805 97 V 2.472437 3.627342 98 V 2.496154 3.784023 99 V 2.496168 3.783987 100 V 2.598344 3.553881 101 V 2.598347 3.553883 102 V 2.711186 4.140340 103 V 2.711189 4.140369 104 V 2.735244 3.729287 105 V 2.900514 4.501316 106 V 2.900519 4.501330 107 V 2.901285 4.661244 108 V 3.113254 4.563980 109 V 3.148194 4.609138 110 V 3.148200 4.609153 111 V 3.152358 5.005685 112 V 3.442158 5.692307 113 V 3.442164 5.692273 114 V 3.565705 6.697036 115 V 3.629105 7.638172 116 V 3.629118 7.638143 117 V 4.020255 7.867535 118 V 4.166165 9.795212 119 V 4.166175 9.795199 120 V 4.312975 8.870530 Total kinetic energy from orbitals= 2.403795753740D+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 energy 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) 1.07585 0.01000 2 H 1 S Ryd( 2S) 0.00025 0.73749 3 H 1 px Ryd( 2p) 0.00027 2.76474 4 H 1 py Ryd( 2p) 0.00015 2.59800 5 H 1 pz Ryd( 2p) 0.00001 2.22599 6 H 2 S Val( 1S) 0.56573 0.16527 7 H 2 S Ryd( 2S) 0.00101 0.62900 8 H 2 px Ryd( 2p) 0.00035 2.51785 9 H 2 py Ryd( 2p) 0.00053 3.08553 10 H 2 pz Ryd( 2p) 0.00039 2.26809 11 H 3 S Val( 1S) 1.07585 0.01000 12 H 3 S Ryd( 2S) 0.00025 0.73747 13 H 3 px Ryd( 2p) 0.00035 2.87287 14 H 3 py Ryd( 2p) 0.00007 2.48986 15 H 3 pz Ryd( 2p) 0.00001 2.22599 16 H 4 S Val( 1S) 0.56573 0.16527 17 H 4 S Ryd( 2S) 0.00101 0.62900 18 H 4 px Ryd( 2p) 0.00047 2.88780 19 H 4 py Ryd( 2p) 0.00042 2.71558 20 H 4 pz Ryd( 2p) 0.00039 2.26810 21 H 5 S Val( 1S) 1.07585 0.01000 22 H 5 S Ryd( 2S) 0.00025 0.73747 23 H 5 px Ryd( 2p) 0.00001 2.40649 24 H 5 py Ryd( 2p) 0.00041 2.95624 25 H 5 pz Ryd( 2p) 0.00001 2.22599 26 H 6 S Val( 1S) 0.56574 0.16527 27 H 6 S Ryd( 2S) 0.00101 0.62901 28 H 6 px Ryd( 2p) 0.00050 2.99942 29 H 6 py Ryd( 2p) 0.00038 2.60397 30 H 6 pz Ryd( 2p) 0.00039 2.26810 31 B 7 S Cor( 1S) 1.99917 -6.65184 32 B 7 S Val( 2S) 0.62940 0.07001 33 B 7 S Ryd( 3S) 0.00092 0.77016 34 B 7 S Ryd( 4S) 0.00018 3.14034 35 B 7 px Val( 2p) 0.48248 0.19170 36 B 7 px Ryd( 3p) 0.00484 0.45137 37 B 7 py Val( 2p) 0.75662 0.19952 38 B 7 py Ryd( 3p) 0.00327 0.61967 39 B 7 pz Val( 2p) 0.37017 0.01427 40 B 7 pz Ryd( 3p) 0.00048 0.44321 41 B 7 dxy Ryd( 3d) 0.00188 2.04080 42 B 7 dxz Ryd( 3d) 0.00117 1.57883 43 B 7 dyz Ryd( 3d) 0.00057 1.50885 44 B 7 dx2y2 Ryd( 3d) 0.00139 2.24598 45 B 7 dz2 Ryd( 3d) 0.00050 1.90432 46 B 8 S Cor( 1S) 1.99917 -6.65183 47 B 8 S Val( 2S) 0.62939 0.07002 48 B 8 S Ryd( 3S) 0.00092 0.77020 49 B 8 S Ryd( 4S) 0.00018 3.14033 50 B 8 px Val( 2p) 0.66111 0.19680 51 B 8 px Ryd( 3p) 0.00382 0.56108 52 B 8 py Val( 2p) 0.57797 0.19444 53 B 8 py Ryd( 3p) 0.00429 0.51005 54 B 8 pz Val( 2p) 0.37015 0.01428 55 B 8 pz Ryd( 3p) 0.00048 0.44324 56 B 8 dxy Ryd( 3d) 0.00141 2.23725 57 B 8 dxz Ryd( 3d) 0.00078 1.53323 58 B 8 dyz Ryd( 3d) 0.00096 1.55446 59 B 8 dx2y2 Ryd( 3d) 0.00186 2.04954 60 B 8 dz2 Ryd( 3d) 0.00050 1.90434 61 B 9 S Cor( 1S) 1.99917 -6.65184 62 B 9 S Val( 2S) 0.62940 0.07001 63 B 9 S Ryd( 3S) 0.00092 0.77013 64 B 9 S Ryd( 4S) 0.00018 3.14035 65 B 9 px Val( 2p) 0.71505 0.19833 66 B 9 px Ryd( 3p) 0.00351 0.59414 67 B 9 py Val( 2p) 0.52405 0.19287 68 B 9 py Ryd( 3p) 0.00460 0.47689 69 B 9 pz Val( 2p) 0.37016 0.01426 70 B 9 pz Ryd( 3p) 0.00048 0.44325 71 B 9 dxy Ryd( 3d) 0.00161 2.15212 72 B 9 dxz Ryd( 3d) 0.00066 1.51948 73 B 9 dyz Ryd( 3d) 0.00108 1.56820 74 B 9 dx2y2 Ryd( 3d) 0.00166 2.13464 75 B 9 dz2 Ryd( 3d) 0.00050 1.90433 76 N 10 S Cor( 1S) 1.99943 -14.13063 77 N 10 S Val( 2S) 1.38326 -0.58957 78 N 10 S Ryd( 3S) 0.00034 1.59035 79 N 10 S Ryd( 4S) 0.00002 3.78983 80 N 10 px Val( 2p) 1.50470 -0.23267 81 N 10 px Ryd( 3p) 0.00215 1.26068 82 N 10 py Val( 2p) 1.58320 -0.27230 83 N 10 py Ryd( 3p) 0.00117 1.17480 84 N 10 pz Val( 2p) 1.62705 -0.22312 85 N 10 pz Ryd( 3p) 0.00006 0.82006 86 N 10 dxy Ryd( 3d) 0.00028 2.64386 87 N 10 dxz Ryd( 3d) 0.00007 1.95027 88 N 10 dyz Ryd( 3d) 0.00005 1.97701 89 N 10 dx2y2 Ryd( 3d) 0.00026 2.62922 90 N 10 dz2 Ryd( 3d) 0.00040 2.36136 91 N 11 S Cor( 1S) 1.99943 -14.13064 92 N 11 S Val( 2S) 1.38326 -0.58958 93 N 11 S Ryd( 3S) 0.00034 1.59079 94 N 11 S Ryd( 4S) 0.00002 3.78942 95 N 11 px Val( 2p) 1.52687 -0.24387 96 N 11 px Ryd( 3p) 0.00187 1.23647 97 N 11 py Val( 2p) 1.56104 -0.26111 98 N 11 py Ryd( 3p) 0.00145 1.19903 99 N 11 pz Val( 2p) 1.62705 -0.22312 100 N 11 pz Ryd( 3p) 0.00005 0.82005 101 N 11 dxy Ryd( 3d) 0.00037 2.71484 102 N 11 dxz Ryd( 3d) 0.00006 1.95783 103 N 11 dyz Ryd( 3d) 0.00005 1.96944 104 N 11 dx2y2 Ryd( 3d) 0.00016 2.55822 105 N 11 dz2 Ryd( 3d) 0.00040 2.36135 106 N 12 S Cor( 1S) 1.99943 -14.13064 107 N 12 S Val( 2S) 1.38326 -0.58958 108 N 12 S Ryd( 3S) 0.00034 1.59065 109 N 12 S Ryd( 4S) 0.00002 3.78955 110 N 12 px Val( 2p) 1.60029 -0.28093 111 N 12 px Ryd( 3p) 0.00096 1.15608 112 N 12 py Val( 2p) 1.48762 -0.22406 113 N 12 py Ryd( 3p) 0.00236 1.27942 114 N 12 pz Val( 2p) 1.62704 -0.22313 115 N 12 pz Ryd( 3p) 0.00005 0.82007 116 N 12 dxy Ryd( 3d) 0.00016 2.55090 117 N 12 dxz Ryd( 3d) 0.00004 1.98282 118 N 12 dyz Ryd( 3d) 0.00007 1.94446 119 N 12 dx2y2 Ryd( 3d) 0.00038 2.72218 120 N 12 dz2 Ryd( 3d) 0.00040 2.36136 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.07654 0.00000 1.07585 0.00069 1.07654 H 2 0.43199 0.00000 0.56573 0.00228 0.56801 H 3 -0.07654 0.00000 1.07585 0.00069 1.07654 H 4 0.43198 0.00000 0.56573 0.00228 0.56802 H 5 -0.07654 0.00000 1.07585 0.00069 1.07654 H 6 0.43198 0.00000 0.56574 0.00228 0.56802 B 7 0.74696 1.99917 2.23866 0.01521 4.25304 B 8 0.74700 1.99917 2.23863 0.01520 4.25300 B 9 0.74696 1.99917 2.23866 0.01521 4.25304 N 10 -1.10241 1.99943 6.09820 0.00478 8.10241 N 11 -1.10241 1.99943 6.09820 0.00478 8.10241 N 12 -1.10242 1.99943 6.09821 0.00478 8.10242 ======================================================================= * Total * 0.00000 11.99579 29.93532 0.06889 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93532 ( 99.7844% of 30) Natural Minimal Basis 41.93111 ( 99.8360% of 42) Natural Rydberg Basis 0.06889 ( 0.1640% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.08) H 2 1S( 0.57) H 3 1S( 1.08) H 4 1S( 0.57) H 5 1S( 1.08) H 6 1S( 0.57) B 7 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 8 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 9 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) N 10 [core]2S( 1.38)2p( 4.71) N 11 [core]2S( 1.38)2p( 4.71) N 12 [core]2S( 1.38)2p( 4.71) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 40.69826 1.30174 6 12 0 3 3 3 0.03 2(2) 1.90 40.69826 1.30174 6 12 0 3 3 3 0.03 3(1) 1.80 41.27976 0.72024 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28397 ( 97.613% of 30) ================== ============================ Total Lewis 41.27976 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67699 ( 1.612% of 42) Rydberg non-Lewis 0.04325 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72024 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98670) BD ( 1) H 1 - B 8 ( 54.03%) 0.7351* H 1 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0154 0.0114 0.0000 ( 45.97%) 0.6780* B 8 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.6358 0.0217 -0.4687 0.0160 0.0000 0.0000 0.0226 0.0000 0.0000 0.0070 -0.0098 2. (1.98495) BD ( 1) H 2 - N 12 ( 28.08%) 0.5299* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0033 -0.0293 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 -0.0978 -0.0015 0.8728 0.0130 0.0000 0.0000 0.0027 0.0000 0.0000 0.0119 0.0119 3. (1.98670) BD ( 1) H 3 - B 9 ( 54.03%) 0.7351* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0176 0.0077 0.0000 ( 45.97%) 0.6780* B 9 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.7238 -0.0246 -0.3163 0.0108 0.0000 0.0000 -0.0173 0.0000 0.0000 0.0160 -0.0098 4. (1.98495) BD ( 1) H 4 - N 11 ( 28.08%) 0.5299* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0238 -0.0175 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 0.7069 0.0105 0.5211 0.0077 0.0000 0.0000 0.0116 0.0000 0.0000 0.0036 -0.0119 5. (1.98670) BD ( 1) H 5 - B 7 ( 54.03%) 0.7351* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0021 -0.0191 0.0000 ( 45.97%) 0.6780* B 7 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.0880 0.0030 0.7849 -0.0267 0.0000 0.0000 -0.0052 0.0000 0.0000 -0.0230 -0.0098 6. (1.98495) BD ( 1) H 6 - N 10 ( 28.08%) 0.5299* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0271 0.0118 0.0000 ( 71.92%) 0.8481* N 10 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.8048 0.0120 -0.3517 -0.0052 0.0000 0.0000 0.0089 0.0000 0.0000 -0.0083 0.0119 7. (1.98438) BD ( 1) B 7 - N 10 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.6510 -0.0578 -0.5078 0.0020 0.0000 0.0000 0.0445 0.0000 0.0000 0.0078 -0.0206 ( 76.47%) 0.8745* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.5927 -0.0146 0.5126 0.0063 0.0000 0.0000 0.0071 0.0000 0.0000 0.0012 -0.0085 8. (1.98438) BD ( 1) B 7 - N 11 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7473 -0.0559 0.3510 -0.0148 0.0000 0.0000 0.0368 0.0000 0.0000 -0.0263 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 0.6915 -0.0129 -0.3687 -0.0094 0.0000 0.0000 0.0059 0.0000 0.0000 -0.0042 0.0085 9. (1.82091) BD ( 2) B 7 - N 11 ( 11.79%) 0.3433* B 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0517 -0.0331 0.0000 0.0000 ( 88.21%) 0.9392* N 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0040 -0.0023 0.0000 0.0000 10. (1.98438) BD ( 1) B 8 - N 10 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0697 0.0407 -0.8227 -0.0410 0.0000 0.0000 0.0044 0.0000 0.0000 0.0450 0.0206 ( 76.47%) 0.8745* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.0265 0.0145 0.7832 -0.0065 0.0000 0.0000 0.0007 0.0000 0.0000 0.0072 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 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0028 0.0613 0.0000 0.0000 ( 88.21%) 0.9392* N 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0040 -0.0023 0.0000 0.0000 12. (1.98438) BD ( 1) B 8 - N 12 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7653 -0.0271 0.3099 0.0511 0.0000 0.0000 0.0291 0.0000 0.0000 -0.0346 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 0.7403 -0.0019 -0.2570 0.0158 0.0000 0.0000 0.0046 0.0000 0.0000 -0.0055 0.0085 13. (1.98438) BD ( 1) B 9 - N 11 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.1142 -0.0307 -0.8177 -0.0490 0.0000 0.0000 0.0155 0.0000 0.0000 0.0425 0.0206 ( 76.47%) 0.8745* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.1476 -0.0127 0.7696 -0.0095 0.0000 0.0000 0.0025 0.0000 0.0000 0.0068 0.0085 14. (1.98438) BD ( 1) B 9 - N 12 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.6776 -0.0151 -0.4717 -0.0558 -0.0001 0.0000 0.0412 0.0000 0.0000 0.0187 -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 0.6650 0.0017 0.4145 -0.0158 0.0000 0.0000 0.0065 0.0000 0.0000 0.0030 -0.0085 15. (1.82091) BD ( 2) B 9 - N 12 ( 11.79%) 0.3433* B 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0545 -0.0283 0.0000 0.0000 ( 88.21%) 0.9392* N 12 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0046 0.0000 0.0000 16. (1.99917) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 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 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99917) CR ( 1) B 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99943) CR ( 1) N 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99943) CR ( 1) N 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 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 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00025) RY*( 1) H 1 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0279 -0.0206 0.0000 23. (0.00001) RY*( 2) H 1 s( 0.10%)p99.99( 99.90%) 24. (0.00001) RY*( 3) H 1 s( 0.06%)p99.99( 99.94%) 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 0.0133 -0.1188 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 0.0000 0.9938 0.1114 0.0000 29. (0.00001) RY*( 4) H 2 s( 1.52%)p64.93( 98.48%) 30. (0.00026) RY*( 1) H 3 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0319 -0.0139 0.0000 31. (0.00001) RY*( 2) H 3 s( 0.13%)p99.99( 99.87%) 32. (0.00001) RY*( 3) H 3 s( 0.03%)p99.99( 99.97%) 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 0.0962 0.0710 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 -0.5934 0.8049 0.0000 37. (0.00001) RY*( 4) H 4 s( 1.52%)p64.94( 98.48%) 38. (0.00025) RY*( 1) H 5 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0038 0.0345 0.0000 39. (0.00001) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 40. (0.00001) RY*( 3) H 5 s( 0.16%)p99.99( 99.84%) 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 -0.1096 0.0478 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 0.4004 0.9163 0.0000 45. (0.00001) RY*( 4) H 6 s( 1.52%)p64.92( 98.48%) 46. (0.00332) RY*( 1) B 7 s( 0.11%)p99.99( 80.12%)d99.99( 19.77%) 0.0000 -0.0053 0.0132 0.0299 0.0045 0.1000 -0.0401 -0.8886 0.0000 0.0000 -0.0979 0.0000 0.0000 -0.4311 -0.0479 47. (0.00272) RY*( 2) B 7 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 -0.0001 0.0000 -0.0813 0.9903 -0.0091 0.1113 0.0000 0.0000 -0.0131 0.0001 0.0000 0.0032 0.0000 48. (0.00202) RY*( 3) B 7 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0476 0.0161 0.0000 0.9935 0.1020 0.0000 0.0000 49. (0.00072) RY*( 4) B 7 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0033 -0.0190 -0.0296 0.1701 0.0000 0.0000 -0.0707 0.0000 0.0000 -0.3109 0.0306 50. (0.00042) RY*( 5) B 7 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0001 0.0000 0.0573 0.0181 0.0064 0.0021 0.0000 0.0000 0.9734 0.0000 0.0000 -0.2210 0.0000 51. (0.00021) RY*( 6) B 7 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 -0.0009 0.0151 0.0077 -0.1345 0.0000 0.0001 0.0748 0.0000 0.0000 0.3296 0.0136 52. (0.00012) RY*( 7) B 7 s( 0.00%)p 1.00( 63.30%)d 0.58( 36.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7956 0.0000 0.0492 -0.6038 0.0000 0.0000 53. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 36.82%)d 1.72( 63.18%) 54. (0.00000) RY*( 9) B 7 s( 26.30%)p 0.57( 14.96%)d 2.23( 58.74%) 55. (0.00001) RY*(10) B 7 s( 0.18%)p 1.43( 0.25%)d99.99( 99.57%) 56. (0.00332) RY*( 1) B 8 s( 0.11%)p99.99( 80.12%)d99.99( 19.77%) 0.0000 -0.0053 0.0130 0.0299 0.0324 0.7198 0.0239 0.5306 0.0000 0.0000 0.4223 0.0000 0.0000 0.1307 -0.0479 57. (0.00272) RY*( 2) B 8 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0485 -0.5913 -0.0659 0.8022 0.0000 0.0001 0.0040 0.0000 0.0000 -0.0128 0.0000 58. (0.00202) RY*( 3) B 8 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0167 0.0000 -0.5851 0.8094 0.0000 0.0000 59. (0.00072) RY*( 4) B 8 s( 86.72%)p 0.03( 3.01%)d 0.12( 10.27%) 0.0000 0.0144 0.9311 0.0053 0.0239 -0.1377 0.0177 -0.1015 0.0000 0.0000 0.3046 0.0000 0.0000 0.0946 0.0306 60. (0.00042) RY*( 5) B 8 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0002 -0.0001 0.0342 0.0107 -0.0464 -0.0147 0.0000 0.0000 0.2953 0.0000 0.0000 -0.9535 0.0001 61. (0.00021) RY*( 6) B 8 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1352 0.9213 -0.0062 0.1090 -0.0046 0.0803 0.0000 -0.0002 -0.3229 -0.0001 0.0000 -0.1001 0.0136 62. (0.00012) RY*( 7) B 8 s( 0.00%)p 1.00( 63.30%)d 0.58( 36.70%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0025 0.7956 0.0000 0.4986 0.3442 0.0000 0.0000 63. (0.00000) RY*( 8) B 8 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 64. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 36.82%)d 1.72( 63.18%) 65. (0.00001) RY*(10) B 8 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 66. (0.00332) RY*( 1) B 9 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0299 -0.0369 -0.8194 0.0161 0.3580 0.0000 0.0000 -0.3244 0.0000 0.0000 0.3004 -0.0480 67. (0.00272) RY*( 2) B 9 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0328 0.3990 -0.0750 0.9132 0.0000 0.0000 -0.0092 0.0000 0.0000 -0.0099 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 -0.0159 0.0000 0.4084 0.9114 0.0000 0.0000 69. (0.00072) RY*( 4) B 9 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0055 -0.0272 0.1569 0.0119 -0.0686 0.0000 0.0001 -0.2340 0.0000 0.0000 0.2166 0.0306 70. (0.00042) RY*( 5) B 9 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0231 0.0073 0.0528 0.0167 0.0000 0.0000 0.6781 0.0000 0.0001 0.7325 0.0000 71. (0.00021) RY*( 6) B 9 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 0.0071 -0.1240 -0.0031 0.0542 0.0000 -0.0004 0.2480 0.0001 -0.0001 -0.2296 0.0135 72. (0.00012) RY*( 7) B 9 s( 0.00%)p 1.00( 63.32%)d 0.58( 36.68%) 0.0000 0.0000 0.0000 0.0004 0.0000 -0.0001 0.0000 0.0000 0.0026 0.7958 0.0001 -0.5474 0.2590 -0.0001 0.0000 73. (0.00000) RY*( 8) B 9 s( 26.29%)p 0.57( 14.99%)d 2.23( 58.72%) 74. (0.00000) RY*( 9) B 9 s( 0.00%)p 1.00( 36.80%)d 1.72( 63.20%) 75. (0.00001) RY*(10) B 9 s( 0.18%)p 1.23( 0.23%)d99.99( 99.59%) 76. (0.00156) RY*( 1) N 10 s( 0.72%)p99.99( 92.49%)d 9.49( 6.79%) 0.0000 -0.0249 0.0788 -0.0182 -0.0036 -0.8812 0.0016 0.3851 0.0000 0.0000 0.1913 0.0000 0.0000 -0.1771 -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 0.0004 0.3986 0.0009 0.9119 0.0000 0.0000 -0.0665 0.0000 0.0000 -0.0717 0.0000 78. (0.00010) RY*( 3) N 10 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8799 0.1929 -0.0046 -0.0314 0.0020 0.0137 0.0000 0.0000 -0.2783 0.0000 0.0000 0.2578 -0.2086 79. (0.00009) RY*( 4) N 10 s( 0.00%)p 1.00( 58.14%)d 0.72( 41.86%) 80. (0.00004) RY*( 5) N 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 81. (0.00003) RY*( 6) N 10 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 82. (0.00002) RY*( 7) N 10 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 83. (0.00000) RY*( 8) N 10 s( 0.00%)p 1.00( 41.85%)d 1.39( 58.15%) 84. (0.00001) RY*( 9) N 10 s( 13.26%)p 0.54( 7.22%)d 5.99( 79.52%) 85. (0.00001) RY*(10) N 10 s( 5.28%)p 0.01( 0.04%)d17.92( 94.68%) 86. (0.00156) RY*( 1) N 11 s( 0.72%)p99.99( 92.49%)d 9.46( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0031 0.7742 0.0023 0.5705 0.0000 0.0000 -0.2490 0.0000 0.0000 -0.0771 -0.0002 87. (0.00095) RY*( 2) N 11 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 -0.0001 0.0000 -0.0006 -0.5904 0.0008 0.8011 0.0000 0.0000 0.0289 0.0000 0.0000 -0.0934 0.0000 88. (0.00010) RY*( 3) N 11 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8799 0.1928 0.0041 0.0274 0.0030 0.0203 0.0000 0.0000 0.3624 0.0000 0.0000 0.1121 -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( 0.10%)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( 13.30%)p 0.54( 7.23%)d 5.98( 79.48%) 95. (0.00001) RY*(10) N 11 s( 5.24%)p 0.01( 0.03%)d18.09( 94.73%) 96. (0.00156) RY*( 1) N 12 s( 0.72%)p99.99( 92.49%)d 9.48( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 0.0004 0.1070 -0.0039 -0.9557 0.0000 0.0000 0.0577 0.0000 0.0000 0.2542 -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 0.0001 -0.0001 0.0009 0.9890 0.0001 0.1108 0.0000 0.0000 -0.0954 0.0000 0.0000 0.0217 0.0000 98. (0.00010) RY*( 3) N 12 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8799 0.1926 0.0006 0.0037 -0.0050 -0.0340 0.0000 0.0000 -0.0843 0.0000 0.0000 -0.3698 -0.2086 99. (0.00009) RY*( 4) N 12 s( 0.00%)p 1.00( 58.08%)d 0.72( 41.92%) 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( 99.24%)p 0.00( 0.01%)d 0.01( 0.75%) 103. (0.00000) RY*( 8) N 12 s( 0.00%)p 1.00( 41.92%)d 1.39( 58.08%) 104. (0.00001) RY*( 9) N 12 s( 13.66%)p 0.54( 7.31%)d 5.78( 79.03%) 105. (0.00001) RY*(10) N 12 s( 5.32%)p 0.01( 0.04%)d17.81( 94.65%) 106. (0.00614) BD*( 1) H 1 - B 8 ( 45.97%) 0.6780* H 1 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0154 -0.0114 0.0000 ( 54.03%) -0.7351* B 8 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.6358 -0.0217 0.4687 -0.0160 0.0000 0.0000 -0.0226 0.0000 0.0000 -0.0070 0.0098 107. (0.01234) BD*( 1) H 2 - N 12 ( 71.92%) 0.8481* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0033 -0.0293 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 -0.0978 -0.0015 0.8728 0.0130 0.0000 0.0000 0.0027 0.0000 0.0000 0.0119 0.0119 108. (0.00614) BD*( 1) H 3 - B 9 ( 45.97%) 0.6780* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0176 -0.0077 0.0000 ( 54.03%) -0.7351* B 9 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.7238 0.0246 0.3163 -0.0108 0.0000 0.0000 0.0173 0.0000 0.0000 -0.0160 0.0098 109. (0.01234) BD*( 1) H 4 - N 11 ( 71.92%) 0.8481* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0238 -0.0175 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 0.7069 0.0105 0.5211 0.0077 0.0000 0.0000 0.0116 0.0000 0.0000 0.0036 -0.0119 110. (0.00614) BD*( 1) H 5 - B 7 ( 45.97%) 0.6780* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0021 0.0191 0.0000 ( 54.03%) -0.7351* B 7 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.0880 -0.0030 -0.7849 0.0267 0.0000 0.0000 0.0052 0.0000 0.0000 0.0230 0.0098 111. (0.01234) BD*( 1) H 6 - N 10 ( 71.92%) 0.8481* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0271 0.0118 0.0000 ( 28.08%) -0.5299* N 10 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.8048 0.0120 -0.3517 -0.0052 0.0000 0.0000 0.0089 0.0000 0.0000 -0.0083 0.0119 112. (0.01539) BD*( 1) B 7 - N 10 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.6510 -0.0578 -0.5078 0.0020 0.0000 0.0000 0.0445 0.0000 0.0000 0.0078 -0.0206 ( 23.53%) -0.4851* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.5927 -0.0146 0.5126 0.0063 0.0000 0.0000 0.0071 0.0000 0.0000 0.0012 -0.0085 113. (0.01539) BD*( 1) B 7 - N 11 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7473 -0.0559 0.3510 -0.0148 0.0000 0.0000 0.0368 0.0000 0.0000 -0.0263 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 0.6915 -0.0129 -0.3687 -0.0094 0.0000 0.0000 0.0059 0.0000 0.0000 -0.0042 0.0085 114. (0.17642) BD*( 2) B 7 - N 11 ( 88.21%) 0.9392* B 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0517 -0.0331 0.0000 0.0000 ( 11.79%) -0.3433* N 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0040 -0.0023 0.0000 0.0000 115. (0.01539) BD*( 1) B 8 - N 10 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0697 0.0407 -0.8227 -0.0410 0.0000 0.0000 0.0044 0.0000 0.0000 0.0450 0.0206 ( 23.53%) -0.4851* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.0265 0.0145 0.7832 -0.0065 0.0000 0.0000 0.0007 0.0000 0.0000 0.0072 0.0085 116. (0.17641) 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 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0028 0.0613 0.0000 0.0000 ( 11.79%) -0.3433* N 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0040 -0.0023 0.0000 0.0000 117. (0.01539) BD*( 1) B 8 - N 12 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7653 -0.0271 0.3099 0.0511 0.0000 0.0000 0.0291 0.0000 0.0000 -0.0346 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 0.7403 -0.0019 -0.2570 0.0158 0.0000 0.0000 0.0046 0.0000 0.0000 -0.0055 0.0085 118. (0.01539) BD*( 1) B 9 - N 11 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.1142 -0.0307 -0.8177 -0.0490 0.0000 0.0000 0.0155 0.0000 0.0000 0.0425 0.0206 ( 23.53%) -0.4851* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.1476 -0.0127 0.7696 -0.0095 0.0000 0.0000 0.0025 0.0000 0.0000 0.0068 0.0085 119. (0.01539) BD*( 1) B 9 - N 12 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.6776 -0.0151 -0.4717 -0.0558 -0.0001 0.0000 0.0412 0.0000 0.0000 0.0187 -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 0.6650 0.0017 0.4145 -0.0158 0.0000 0.0000 0.0065 0.0000 0.0000 0.0030 -0.0085 120. (0.17641) BD*( 2) B 9 - N 12 ( 88.21%) 0.9392* B 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0545 -0.0283 0.0000 0.0000 ( 11.79%) -0.3433* N 12 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0046 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 7. BD ( 1) B 7 - N 10 90.0 217.8 90.0 215.5 2.3 90.0 41.9 4.1 8. BD ( 1) B 7 - N 11 90.0 335.0 90.0 337.3 2.3 90.0 150.9 4.1 9. BD ( 2) B 7 - N 11 90.0 335.0 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) B 8 - N 10 90.0 95.0 90.0 97.3 2.3 90.0 270.9 4.1 11. BD ( 2) B 8 - N 10 90.0 95.0 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) B 8 - N 12 90.0 337.8 90.0 335.5 2.3 90.0 161.9 4.1 13. BD ( 1) B 9 - N 11 90.0 97.8 90.0 95.5 2.3 90.0 281.9 4.1 14. BD ( 1) B 9 - N 12 90.0 215.0 90.0 217.3 2.3 90.0 30.9 4.1 15. BD ( 2) B 9 - N 12 90.0 215.0 0.0 0.0 90.0 0.0 0.0 90.0 114. BD*( 2) B 7 - N 11 90.0 335.0 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) B 8 - N 10 90.0 95.0 0.0 0.0 90.0 0.0 0.0 90.0 120. BD*( 2) B 9 - N 12 90.0 215.0 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - B 8 / 76. RY*( 1) N 10 0.70 1.88 0.032 1. BD ( 1) H 1 - B 8 / 96. RY*( 1) N 12 0.70 1.88 0.032 1. BD ( 1) H 1 - B 8 /112. BD*( 1) B 7 - N 10 3.38 0.91 0.050 1. BD ( 1) H 1 - B 8 /119. BD*( 1) B 9 - N 12 3.38 0.91 0.050 2. BD ( 1) H 2 - N 12 / 56. RY*( 1) B 8 0.90 1.53 0.033 2. BD ( 1) H 2 - N 12 / 66. RY*( 1) B 9 0.90 1.53 0.033 2. BD ( 1) H 2 - N 12 /115. BD*( 1) B 8 - N 10 1.83 1.12 0.040 2. BD ( 1) H 2 - N 12 /117. BD*( 1) B 8 - N 12 1.12 1.12 0.032 2. BD ( 1) H 2 - N 12 /118. BD*( 1) B 9 - N 11 1.83 1.12 0.040 2. BD ( 1) H 2 - N 12 /119. BD*( 1) B 9 - N 12 1.12 1.12 0.032 3. BD ( 1) H 3 - B 9 / 86. RY*( 1) N 11 0.70 1.88 0.032 3. BD ( 1) H 3 - B 9 / 96. RY*( 1) N 12 0.70 1.88 0.032 3. BD ( 1) H 3 - B 9 /113. BD*( 1) B 7 - N 11 3.38 0.91 0.050 3. BD ( 1) H 3 - B 9 /117. BD*( 1) B 8 - N 12 3.38 0.91 0.050 4. BD ( 1) H 4 - N 11 / 46. RY*( 1) B 7 0.90 1.53 0.033 4. BD ( 1) H 4 - N 11 / 66. RY*( 1) B 9 0.90 1.53 0.033 4. BD ( 1) H 4 - N 11 /112. BD*( 1) B 7 - N 10 1.83 1.12 0.040 4. BD ( 1) H 4 - N 11 /113. BD*( 1) B 7 - N 11 1.12 1.12 0.032 4. BD ( 1) H 4 - N 11 /118. BD*( 1) B 9 - N 11 1.12 1.12 0.032 4. BD ( 1) H 4 - N 11 /119. BD*( 1) B 9 - N 12 1.83 1.12 0.040 5. BD ( 1) H 5 - B 7 / 76. RY*( 1) N 10 0.70 1.88 0.032 5. BD ( 1) H 5 - B 7 / 86. RY*( 1) N 11 0.70 1.88 0.032 5. BD ( 1) H 5 - B 7 /115. BD*( 1) B 8 - N 10 3.38 0.91 0.050 5. BD ( 1) H 5 - B 7 /118. BD*( 1) B 9 - N 11 3.38 0.91 0.050 6. BD ( 1) H 6 - N 10 / 46. RY*( 1) B 7 0.90 1.53 0.033 6. BD ( 1) H 6 - N 10 / 56. RY*( 1) B 8 0.90 1.53 0.033 6. BD ( 1) H 6 - N 10 /112. BD*( 1) B 7 - N 10 1.12 1.12 0.032 6. BD ( 1) H 6 - N 10 /113. BD*( 1) B 7 - N 11 1.83 1.12 0.040 6. BD ( 1) H 6 - N 10 /115. BD*( 1) B 8 - N 10 1.12 1.12 0.032 6. BD ( 1) H 6 - N 10 /117. BD*( 1) B 8 - N 12 1.83 1.12 0.040 7. BD ( 1) B 7 - N 10 / 57. RY*( 2) B 8 1.29 1.11 0.034 7. BD ( 1) B 7 - N 10 /106. BD*( 1) H 1 - B 8 1.52 1.20 0.038 7. BD ( 1) B 7 - N 10 /109. BD*( 1) H 4 - N 11 1.89 1.18 0.042 7. BD ( 1) B 7 - N 10 /111. BD*( 1) H 6 - N 10 1.64 1.18 0.039 7. BD ( 1) B 7 - N 10 /115. BD*( 1) B 8 - N 10 5.00 1.19 0.069 7. BD ( 1) B 7 - N 10 /117. BD*( 1) B 8 - N 12 0.63 1.19 0.025 8. BD ( 1) B 7 - N 11 / 67. RY*( 2) B 9 1.29 1.11 0.034 8. BD ( 1) B 7 - N 11 /108. BD*( 1) H 3 - B 9 1.52 1.20 0.038 8. BD ( 1) B 7 - N 11 /109. BD*( 1) H 4 - N 11 1.65 1.18 0.039 8. BD ( 1) B 7 - N 11 /111. BD*( 1) H 6 - N 10 1.89 1.18 0.042 8. BD ( 1) B 7 - N 11 /118. BD*( 1) B 9 - N 11 5.00 1.19 0.069 8. BD ( 1) B 7 - N 11 /119. BD*( 1) B 9 - N 12 0.63 1.19 0.025 9. BD ( 2) B 7 - N 11 / 35. RY*( 2) H 4 0.74 2.54 0.040 9. BD ( 2) B 7 - N 11 / 68. RY*( 3) B 9 0.95 1.85 0.039 9. BD ( 2) B 7 - N 11 / 72. RY*( 7) B 9 1.18 1.08 0.033 9. BD ( 2) B 7 - N 11 /114. BD*( 2) B 7 - N 11 0.72 0.33 0.014 9. BD ( 2) B 7 - N 11 /120. BD*( 2) B 9 - N 12 37.56 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 /107. BD*( 1) H 2 - N 12 1.89 1.18 0.042 10. BD ( 1) B 8 - N 10 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 10. BD ( 1) B 8 - N 10 /111. BD*( 1) H 6 - N 10 1.65 1.18 0.039 10. BD ( 1) B 8 - N 10 /112. BD*( 1) B 7 - N 10 5.00 1.19 0.069 10. BD ( 1) B 8 - N 10 /113. BD*( 1) B 7 - N 11 0.63 1.19 0.025 11. BD ( 2) B 8 - N 10 / 43. RY*( 2) H 6 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 1.18 1.08 0.033 11. BD ( 2) B 8 - N 10 /114. BD*( 2) B 7 - N 11 37.56 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 12 / 67. RY*( 2) B 9 1.29 1.11 0.034 12. BD ( 1) B 8 - N 12 /107. BD*( 1) H 2 - N 12 1.64 1.18 0.039 12. BD ( 1) B 8 - N 12 /108. BD*( 1) H 3 - B 9 1.52 1.20 0.038 12. BD ( 1) B 8 - N 12 /111. BD*( 1) H 6 - N 10 1.89 1.18 0.042 12. BD ( 1) B 8 - N 12 /118. BD*( 1) B 9 - N 11 0.63 1.19 0.025 12. BD ( 1) B 8 - N 12 /119. BD*( 1) B 9 - N 12 5.00 1.19 0.069 13. BD ( 1) B 9 - N 11 / 47. RY*( 2) B 7 1.29 1.11 0.034 13. BD ( 1) B 9 - N 11 /107. BD*( 1) H 2 - N 12 1.89 1.18 0.042 13. BD ( 1) B 9 - N 11 /109. BD*( 1) H 4 - N 11 1.64 1.18 0.039 13. BD ( 1) B 9 - N 11 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 13. BD ( 1) B 9 - N 11 /112. BD*( 1) B 7 - N 10 0.63 1.19 0.025 13. BD ( 1) B 9 - N 11 /113. BD*( 1) B 7 - N 11 5.00 1.19 0.069 14. BD ( 1) B 9 - N 12 / 57. RY*( 2) B 8 1.29 1.11 0.034 14. BD ( 1) B 9 - N 12 /106. BD*( 1) H 1 - B 8 1.52 1.20 0.038 14. BD ( 1) B 9 - N 12 /107. BD*( 1) H 2 - N 12 1.65 1.18 0.039 14. BD ( 1) B 9 - N 12 /109. BD*( 1) H 4 - N 11 1.89 1.18 0.042 14. BD ( 1) B 9 - N 12 /115. BD*( 1) B 8 - N 10 0.63 1.19 0.025 14. BD ( 1) B 9 - N 12 /117. BD*( 1) B 8 - N 12 5.00 1.19 0.069 15. BD ( 2) B 9 - N 12 / 27. RY*( 2) H 2 0.74 2.54 0.040 15. BD ( 2) B 9 - N 12 / 58. RY*( 3) B 8 0.95 1.85 0.039 15. BD ( 2) B 9 - N 12 / 62. RY*( 7) B 8 1.18 1.08 0.033 15. BD ( 2) B 9 - N 12 /116. BD*( 2) B 8 - N 10 37.56 0.33 0.100 15. BD ( 2) B 9 - N 12 /120. BD*( 2) B 9 - N 12 0.72 0.33 0.014 16. CR ( 1) B 7 /109. BD*( 1) H 4 - N 11 0.94 7.14 0.074 16. CR ( 1) B 7 /111. BD*( 1) H 6 - N 10 0.94 7.14 0.074 16. CR ( 1) B 7 /115. BD*( 1) B 8 - N 10 2.03 7.16 0.108 16. CR ( 1) B 7 /118. BD*( 1) B 9 - N 11 2.03 7.16 0.108 17. CR ( 1) B 8 /107. BD*( 1) H 2 - N 12 0.94 7.14 0.074 17. CR ( 1) B 8 /111. BD*( 1) H 6 - N 10 0.94 7.14 0.074 17. CR ( 1) B 8 /112. BD*( 1) B 7 - N 10 2.03 7.16 0.108 17. CR ( 1) B 8 /119. BD*( 1) B 9 - N 12 2.03 7.16 0.108 18. CR ( 1) B 9 /107. BD*( 1) H 2 - N 12 0.94 7.14 0.074 18. CR ( 1) B 9 /109. BD*( 1) H 4 - N 11 0.94 7.14 0.074 18. CR ( 1) B 9 /113. BD*( 1) B 7 - N 11 2.03 7.16 0.108 18. CR ( 1) B 9 /117. BD*( 1) B 8 - N 12 2.03 7.16 0.108 19. CR ( 1) N 10 / 47. RY*( 2) B 7 1.82 14.56 0.145 19. CR ( 1) N 10 / 57. RY*( 2) B 8 1.82 14.56 0.145 19. CR ( 1) N 10 /112. BD*( 1) B 7 - N 10 0.75 14.64 0.094 19. CR ( 1) N 10 /115. BD*( 1) B 8 - N 10 0.75 14.64 0.094 20. CR ( 1) N 11 / 47. RY*( 2) B 7 1.82 14.56 0.145 20. CR ( 1) N 11 / 67. RY*( 2) B 9 1.82 14.56 0.145 20. CR ( 1) N 11 /113. BD*( 1) B 7 - N 11 0.75 14.64 0.094 20. CR ( 1) N 11 /118. BD*( 1) B 9 - N 11 0.75 14.64 0.094 21. CR ( 1) N 12 / 57. RY*( 2) B 8 1.82 14.56 0.145 21. CR ( 1) N 12 / 67. RY*( 2) B 9 1.82 14.56 0.145 21. CR ( 1) N 12 /117. BD*( 1) B 8 - N 12 0.75 14.64 0.094 21. CR ( 1) N 12 /119. BD*( 1) B 9 - N 12 0.75 14.64 0.094 114. BD*( 2) B 7 - N 11 / 48. RY*( 3) B 7 0.52 1.51 0.084 114. BD*( 2) B 7 - N 11 / 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 0.104 120. BD*( 2) B 9 - N 12 / 68. RY*( 3) B 9 0.52 1.51 0.084 120. BD*( 2) B 9 - N 12 / 72. RY*( 7) B 9 1.60 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) H 1 - B 8 1.98670 -0.40393 112(v),119(v),76(v),96(v) 2. BD ( 1) H 2 - N 12 1.98495 -0.61480 115(v),118(v),119(g),117(g) 56(v),66(v) 3. BD ( 1) H 3 - B 9 1.98670 -0.40394 117(v),113(v),86(v),96(v) 4. BD ( 1) H 4 - N 11 1.98495 -0.61480 112(v),119(v),113(g),118(g) 46(v),66(v) 5. BD ( 1) H 5 - B 7 1.98670 -0.40393 118(v),115(v),86(v),76(v) 6. BD ( 1) H 6 - N 10 1.98495 -0.61480 113(v),117(v),115(g),112(g) 56(v),46(v) 7. BD ( 1) B 7 - N 10 1.98438 -0.68869 115(g),109(v),111(g),106(v) 57(v),117(v) 8. BD ( 1) B 7 - N 11 1.98438 -0.68872 118(g),111(v),109(g),108(v) 67(v),119(v) 9. BD ( 2) B 7 - N 11 1.82091 -0.27139 120(v),72(v),68(v),35(v) 114(g) 10. BD ( 1) B 8 - N 10 1.98438 -0.68872 112(g),107(v),111(g),110(v) 47(v),113(v) 11. BD ( 2) B 8 - N 10 1.82090 -0.27138 114(v),52(v),48(v),43(v) 116(g) 12. BD ( 1) B 8 - N 12 1.98438 -0.68870 119(g),111(v),107(g),108(v) 67(v),118(v) 13. BD ( 1) B 9 - N 11 1.98438 -0.68869 113(g),107(v),109(g),110(v) 47(v),112(v) 14. BD ( 1) B 9 - N 12 1.98438 -0.68872 117(g),109(v),107(g),106(v) 57(v),115(v) 15. BD ( 2) B 9 - N 12 1.82091 -0.27140 116(v),62(v),58(v),27(v) 120(g) 16. CR ( 1) B 7 1.99917 -6.65246 118(v),115(v),109(v),111(v) 17. CR ( 1) B 8 1.99917 -6.65246 112(v),119(v),111(v),107(v) 18. CR ( 1) B 9 1.99917 -6.65247 117(v),113(v),107(v),109(v) 19. CR ( 1) N 10 1.99943 -14.13096 47(v),57(v),115(g),112(g) 20. CR ( 1) N 11 1.99943 -14.13097 67(v),47(v),113(g),118(g) 21. CR ( 1) N 12 1.99943 -14.13098 67(v),57(v),119(g),117(g) 22. RY*( 1) H 1 0.00025 0.73514 23. RY*( 2) H 1 0.00001 2.76463 24. RY*( 3) H 1 0.00001 2.59778 25. RY*( 4) H 1 0.00001 2.22599 26. RY*( 1) H 2 0.00102 0.69911 27. RY*( 2) H 2 0.00039 2.26809 28. RY*( 3) H 2 0.00035 2.51063 29. RY*( 4) H 2 0.00001 3.01238 30. RY*( 1) H 3 0.00026 0.73512 31. RY*( 2) H 3 0.00001 2.87265 32. RY*( 3) H 3 0.00001 2.48974 33. RY*( 4) H 3 0.00001 2.22599 34. RY*( 1) H 4 0.00102 0.69910 35. RY*( 2) H 4 0.00039 2.26810 36. RY*( 3) H 4 0.00035 2.51062 37. RY*( 4) H 4 0.00001 3.01239 38. RY*( 1) H 5 0.00025 0.73512 39. RY*( 2) H 5 0.00001 2.40648 40. RY*( 3) H 5 0.00001 2.95592 41. RY*( 4) H 5 0.00001 2.22599 42. RY*( 1) H 6 0.00102 0.69913 43. RY*( 2) H 6 0.00039 2.26810 44. RY*( 3) H 6 0.00035 2.51063 45. RY*( 4) H 6 0.00001 3.01237 46. RY*( 1) B 7 0.00332 0.91839 47. RY*( 2) B 7 0.00272 0.42622 48. RY*( 3) B 7 0.00202 1.57571 49. RY*( 4) B 7 0.00072 0.92291 50. RY*( 5) B 7 0.00042 2.00895 51. RY*( 6) B 7 0.00021 2.78020 52. RY*( 7) B 7 0.00012 0.80994 53. RY*( 8) B 7 0.00000 1.14467 54. RY*( 9) B 7 0.00000 2.16867 55. RY*( 10) B 7 0.00001 1.88933 56. RY*( 1) B 8 0.00332 0.91842 57. RY*( 2) B 8 0.00272 0.42621 58. RY*( 3) B 8 0.00202 1.57569 59. RY*( 4) B 8 0.00072 0.92316 60. RY*( 5) B 8 0.00042 2.00896 61. RY*( 6) B 8 0.00021 2.77994 62. RY*( 7) B 8 0.00012 0.80996 63. RY*( 8) B 8 0.00000 2.16681 64. RY*( 9) B 8 0.00000 1.14469 65. RY*( 10) B 8 0.00001 1.89132 66. RY*( 1) B 9 0.00332 0.91843 67. RY*( 2) B 9 0.00272 0.42621 68. RY*( 3) B 9 0.00202 1.57572 69. RY*( 4) B 9 0.00072 0.92282 70. RY*( 5) B 9 0.00042 2.00894 71. RY*( 6) B 9 0.00021 2.78034 72. RY*( 7) B 9 0.00012 0.80971 73. RY*( 8) B 9 0.00000 2.16672 74. RY*( 9) B 9 0.00000 1.14493 75. RY*( 10) B 9 0.00001 1.89115 76. RY*( 1) N 10 0.00156 1.47214 77. RY*( 2) N 10 0.00095 1.19037 78. RY*( 3) N 10 0.00010 2.12666 79. RY*( 4) N 10 0.00009 1.25227 80. RY*( 5) N 10 0.00004 1.98327 81. RY*( 6) N 10 0.00003 2.50497 82. RY*( 7) N 10 0.00002 3.44051 83. RY*( 8) N 10 0.00000 1.51170 84. RY*( 9) N 10 0.00001 2.49228 85. RY*( 10) N 10 0.00001 2.22163 86. RY*( 1) N 11 0.00156 1.47217 87. RY*( 2) N 11 0.00095 1.19036 88. RY*( 3) N 11 0.00010 2.12709 89. RY*( 4) N 11 0.00009 1.25280 90. RY*( 5) N 11 0.00004 1.98326 91. RY*( 6) N 11 0.00003 2.50496 92. RY*( 7) N 11 0.00002 3.44310 93. RY*( 8) N 11 0.00000 1.51116 94. RY*( 9) N 11 0.00001 2.48822 95. RY*( 10) N 11 0.00001 2.22267 96. RY*( 1) N 12 0.00156 1.47218 97. RY*( 2) N 12 0.00095 1.19038 98. RY*( 3) N 12 0.00010 2.12657 99. RY*( 4) N 12 0.00009 1.25302 100. RY*( 5) N 12 0.00004 1.98327 101. RY*( 6) N 12 0.00003 2.50495 102. RY*( 7) N 12 0.00002 3.50413 103. RY*( 8) N 12 0.00000 1.51095 104. RY*( 9) N 12 0.00001 2.42945 105. RY*( 10) N 12 0.00001 2.22094 106. BD*( 1) H 1 - B 8 0.00614 0.50974 107. BD*( 1) H 2 - N 12 0.01234 0.49137 108. BD*( 1) H 3 - B 9 0.00614 0.50974 109. BD*( 1) H 4 - N 11 0.01234 0.49138 110. BD*( 1) H 5 - B 7 0.00614 0.50974 111. BD*( 1) H 6 - N 10 0.01234 0.49137 112. BD*( 1) B 7 - N 10 0.01539 0.50519 113. BD*( 1) B 7 - N 11 0.01539 0.50521 114. BD*( 2) B 7 - N 11 0.17642 0.06322 120(v),116(v),52(g),48(g) 115. BD*( 1) B 8 - N 10 0.01539 0.50523 116. BD*( 2) B 8 - N 10 0.17641 0.06323 114(v),120(v),62(g),58(g) 117. BD*( 1) B 8 - N 12 0.01539 0.50519 118. BD*( 1) B 9 - N 11 0.01539 0.50518 119. BD*( 1) B 9 - N 12 0.01539 0.50521 120. BD*( 2) B 9 - N 12 0.17641 0.06322 114(v),116(v),72(g),68(g) ------------------------------- Total Lewis 41.27976 ( 98.2851%) Valence non-Lewis 0.67699 ( 1.6119%) Rydberg non-Lewis 0.04325 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-279|SP|RB3LYP|6-31G(d,p)|B3H6N3|SMC112|18-D ec-2014|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||borazi ne energy||0,1|H,0,-2.13004723,-1.56960705,0.000021|H,0,0.26903059,-2. 40421811,0.0000219|H,0,2.42435007,-1.05987907,0.00010218|H,0,1.9476013 3,1.43511184,0.00002129|H,0,-0.29429573,2.62947817,-0.00004657|H,0,-2. 21664569,0.96911555,0.0000195|B,0,-0.16136633,1.44195843,-0.00001461|B ,0,-1.16809512,-0.86072544,0.0000038|B,0,1.32946469,-0.58123991,0.0000 245|N,0,-1.29146164,0.56459906,0.00002566|N,0,1.13469296,0.83613286,-0 .00001177|N,0,0.15676732,-1.40072717,-0.00004357||Version=EM64W-G09Rev D.01|State=1-A|HF=-242.6845874|RMSD=6.485e-009|Dipole=-0.0000002,-0.00 00651,0.0000487|Quadrupole=0.8867989,0.8866872,-1.7734861,0.0001763,0. 0000689,-0.0000849|PG=C01 [X(B3H6N3)]||@ COLLEGE PROFESSOR: SOMEONE WHO TALKS IN OTHER PEOPLE'S SLEEP. Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 18 15:41:29 2014.