Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87131/Gau-17472.inp" -scrdir="/home/scan-user-1/run/87131/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 17473. 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: ES64L-G09RevD.01 24-Apr-2013 30-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6416961.cx1b/rwf ------------------------------------------------------------------ # rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity int=ultrafine ------------------------------------------------------------------ 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=-5,75=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; --------------- ptf borazine mo --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 2.11448 -1.59057 0.00001 H 2.22607 0.94711 0. H 0.32023 2.62647 0.00002 H -1.93326 1.45426 0. H -2.43473 -1.03592 -0.00001 H -0.29278 -2.40137 0. B -1.33501 -0.568 0. B 0.1756 1.44013 0.00001 B 1.1594 -0.87213 0. N -1.12637 0.84728 0. N -0.17059 -1.39908 0. N 1.29696 0.55181 -0.00001 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.114484 -1.590570 0.000006 2 1 0 2.226071 0.947114 0.000003 3 1 0 0.320227 2.626473 0.000022 4 1 0 -1.933263 1.454261 0.000004 5 1 0 -2.434729 -1.035919 -0.000007 6 1 0 -0.292781 -2.401369 0.000004 7 5 0 -1.335008 -0.567996 -0.000003 8 5 0 0.175596 1.440126 0.000005 9 5 0 1.159398 -0.872134 0.000001 10 7 0 -1.126368 0.847278 -0.000003 11 7 0 -0.170588 -1.399084 0.000005 12 7 0 1.296965 0.551809 -0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540136 0.000000 3 H 4.582882 2.540175 0.000000 4 H 5.065100 4.190138 2.540137 0.000000 5 H 4.582900 5.065124 4.582892 2.540170 0.000000 6 H 2.540141 4.190102 5.065075 4.190115 2.540157 7 B 3.597867 3.869993 3.597838 2.108893 1.195131 8 B 3.597833 2.108911 1.195131 2.108906 3.597860 9 B 1.195132 2.108899 3.597841 3.869969 3.597857 10 N 4.055394 3.353925 2.293070 1.009706 2.293085 11 N 2.293081 3.353896 4.055368 3.353893 2.293082 12 N 2.293060 1.009705 2.293087 3.353921 4.055419 6 7 8 9 10 6 H 0.000000 7 B 2.108909 0.000000 8 B 3.869944 2.512863 0.000000 9 B 2.108882 2.512879 2.512849 0.000000 10 N 3.353890 1.430571 1.430587 2.860263 0.000000 11 N 1.009707 1.430588 2.860237 1.430573 2.441241 12 N 3.353887 2.860288 1.430585 1.430573 2.441279 11 12 11 N 0.000000 12 N 2.441249 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 2.114473 -1.590583 0.000006 2 1 0 2.226077 0.947100 0.000003 3 1 0 0.320243 2.626471 0.000022 4 1 0 -1.933253 1.454273 0.000004 5 1 0 -2.434736 -1.035903 -0.000007 6 1 0 -0.292796 -2.401368 0.000004 7 5 0 -1.335012 -0.567988 -0.000003 8 5 0 0.175605 1.440125 0.000005 9 5 0 1.159392 -0.872141 0.000001 10 7 0 -1.126363 0.847285 -0.000003 11 7 0 -0.170597 -1.399083 0.000005 12 7 0 1.296968 0.551801 -0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2689850 5.2688344 2.6344548 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 197.7512224124 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= 5.84D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367412. 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) = -242.684599433 A.U. after 11 cycles NFock= 11 Conv=0.80D-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 -14.31547 -6.74680 -6.74680 Alpha occ. eigenvalues -- -6.74679 -0.88857 -0.83517 -0.83516 -0.55138 Alpha occ. eigenvalues -- -0.52456 -0.52456 -0.43405 -0.43404 -0.43202 Alpha occ. eigenvalues -- -0.38644 -0.36134 -0.31991 -0.31991 -0.27594 Alpha occ. eigenvalues -- -0.27594 Alpha virt. eigenvalues -- 0.02423 0.02423 0.08951 0.11824 0.11825 Alpha virt. eigenvalues -- 0.12496 0.16897 0.19642 0.19642 0.24254 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28691 0.34561 0.34562 Alpha virt. eigenvalues -- 0.42103 0.45505 0.45506 0.47910 0.47910 Alpha virt. eigenvalues -- 0.50091 0.55309 0.55309 0.63683 0.67019 Alpha virt. eigenvalues -- 0.76390 0.76392 0.79017 0.79017 0.83800 Alpha virt. eigenvalues -- 0.83800 0.87419 0.88030 0.88495 0.88908 Alpha virt. eigenvalues -- 0.88908 1.02088 1.07215 1.07215 1.09347 Alpha virt. eigenvalues -- 1.11088 1.12894 1.20964 1.20965 1.24714 Alpha virt. eigenvalues -- 1.24715 1.30851 1.30852 1.31024 1.42171 Alpha virt. eigenvalues -- 1.42172 1.49848 1.66277 1.74480 1.74480 Alpha virt. eigenvalues -- 1.80269 1.80271 1.84802 1.84803 1.91405 Alpha virt. eigenvalues -- 1.93278 1.93279 1.98904 2.14875 2.14876 Alpha virt. eigenvalues -- 2.29926 2.32504 2.33074 2.33074 2.34718 Alpha virt. eigenvalues -- 2.34718 2.35662 2.37698 2.37699 2.44110 Alpha virt. eigenvalues -- 2.47259 2.49609 2.49610 2.59836 2.59836 Alpha virt. eigenvalues -- 2.71126 2.71126 2.73529 2.90042 2.90042 Alpha virt. eigenvalues -- 2.90130 3.11334 3.14802 3.14802 3.15223 Alpha virt. eigenvalues -- 3.44211 3.44212 3.56578 3.62923 3.62924 Alpha virt. eigenvalues -- 4.02044 4.16629 4.16630 4.31307 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31547 -14.31547 -14.31547 -6.74680 -6.74680 1 1 H 1S 0.00001 0.00000 0.00001 -0.00048 -0.00017 2 2S 0.00001 0.00000 0.00006 0.00406 0.00062 3 3PX 0.00000 0.00001 0.00002 0.00005 -0.00007 4 3PY -0.00001 0.00000 -0.00001 -0.00002 -0.00006 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00018 -0.00005 0.00012 -0.00022 -0.00006 7 2S -0.00033 0.00010 -0.00030 0.00026 -0.00032 8 3PX 0.00009 -0.00003 0.00002 -0.00027 0.00026 9 3PY 0.00004 0.00000 0.00001 0.00003 -0.00025 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00000 -0.00001 0.00001 -0.00072 0.00044 12 2S 0.00001 -0.00001 0.00006 0.00391 0.00099 13 3PX -0.00001 0.00000 0.00000 -0.00001 -0.00002 14 3PY 0.00001 -0.00001 0.00002 -0.00002 0.00016 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.00011 -0.00014 0.00014 -0.00021 -0.00004 17 2S 0.00019 0.00026 -0.00032 0.00034 -0.00001 18 3PX 0.00005 0.00006 -0.00003 0.00027 -0.00032 19 3PY -0.00004 -0.00004 0.00002 -0.00011 -0.00044 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.00001 0.00000 0.00001 -0.00058 -0.00057 22 2S 0.00000 0.00000 0.00006 0.00400 0.00039 23 3PX 0.00001 0.00000 -0.00002 -0.00003 0.00014 24 3PY 0.00001 0.00001 -0.00001 0.00001 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00004 0.00015 0.00016 -0.00022 -0.00001 27 2S 0.00006 -0.00027 -0.00036 0.00015 0.00046 28 3PX 0.00000 -0.00001 -0.00001 -0.00003 -0.00018 29 3PY 0.00002 -0.00009 -0.00005 0.00019 0.00028 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00001 0.53901 0.73136 32 2S -0.00010 0.00001 0.00023 0.03082 0.04166 33 2PX -0.00009 0.00019 0.00029 0.00142 0.00120 34 2PY -0.00016 -0.00043 0.00009 0.00057 0.00058 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00042 -0.00006 -0.00058 -0.00425 -0.00842 37 3PX 0.00010 -0.00016 -0.00010 0.00521 -0.00151 38 3PY 0.00013 0.00031 -0.00001 0.00197 -0.00004 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00002 0.00014 0.00011 -0.00429 -0.00659 41 4YY -0.00017 -0.00012 0.00023 -0.00446 -0.00651 42 4ZZ 0.00004 -0.00001 -0.00006 -0.00553 -0.00755 43 4XY 0.00001 -0.00016 -0.00009 0.00025 -0.00043 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 0.73161 -0.64344 47 2S 0.00005 -0.00013 0.00020 0.04178 -0.03662 48 2PX 0.00045 0.00016 -0.00006 -0.00021 0.00016 49 2PY -0.00013 0.00017 -0.00026 -0.00184 0.00097 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00018 0.00051 -0.00048 -0.00657 0.00811 52 3PX -0.00034 -0.00012 0.00003 -0.00050 -0.00008 53 3PY 0.00009 -0.00014 0.00006 -0.00484 -0.00362 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00002 -0.00021 0.00023 -0.00623 0.00556 56 4YY 0.00006 -0.00004 0.00006 -0.00602 0.00630 57 4ZZ -0.00002 0.00005 -0.00005 -0.00752 0.00666 58 4XY -0.00022 -0.00004 -0.00001 0.00008 0.00028 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S 0.00000 0.00000 0.00001 0.40006 0.19144 62 2S 0.00010 0.00007 0.00022 0.02291 0.01092 63 2PX 0.00010 -0.00027 -0.00027 -0.00104 -0.00028 64 2PY 0.00036 -0.00021 0.00013 0.00077 0.00034 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00037 -0.00030 -0.00054 -0.00258 -0.00193 67 3PX -0.00007 0.00023 0.00009 -0.00493 0.00010 68 3PY -0.00028 0.00014 -0.00001 0.00355 0.00107 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00006 0.00018 0.00016 -0.00308 -0.00130 71 4YY 0.00024 -0.00005 0.00016 -0.00315 -0.00201 72 4ZZ -0.00004 -0.00003 -0.00006 -0.00409 -0.00197 73 4XY 0.00001 0.00009 0.00011 -0.00034 0.00014 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S -0.51058 -0.64360 0.55706 -0.00012 0.00002 77 2S -0.01789 -0.02256 0.01961 0.00092 0.00018 78 2PX 0.00019 0.00024 -0.00019 0.00033 -0.00012 79 2PY -0.00014 -0.00018 0.00014 -0.00020 -0.00024 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00233 -0.00291 0.00239 -0.00810 -0.00154 82 3PX -0.00008 -0.00005 -0.00008 -0.00421 0.00131 83 3PY 0.00004 0.00006 0.00007 0.00262 0.00291 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00432 0.00550 -0.00481 0.00015 -0.00020 86 4YY 0.00440 0.00552 -0.00484 0.00018 0.00037 87 4ZZ 0.00437 0.00550 -0.00472 0.00065 0.00010 88 4XY 0.00008 0.00011 -0.00006 0.00023 -0.00008 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 -0.18316 0.71745 0.66103 -0.00001 -0.00027 92 2S -0.00641 0.02513 0.02326 0.00098 0.00002 93 2PX 0.00001 -0.00004 -0.00003 0.00001 -0.00008 94 2PY 0.00009 -0.00033 -0.00029 0.00034 0.00019 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00084 0.00327 0.00286 -0.00858 -0.00032 97 3PX -0.00003 0.00001 -0.00001 -0.00025 0.00103 98 3PY -0.00004 0.00012 -0.00009 -0.00462 -0.00165 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00158 -0.00624 -0.00578 0.00044 -0.00018 101 4YY 0.00154 -0.00602 -0.00565 0.00017 -0.00039 102 4ZZ 0.00157 -0.00614 -0.00561 0.00063 0.00015 103 4XY -0.00004 0.00002 0.00002 -0.00007 -0.00017 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 0.83126 -0.23724 0.48782 -0.00008 0.00021 107 2S 0.02914 -0.00832 0.01719 0.00094 0.00028 108 2PX 0.00036 -0.00010 0.00019 -0.00036 0.00010 109 2PY 0.00015 -0.00004 0.00008 -0.00009 -0.00013 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00376 -0.00106 0.00207 -0.00830 -0.00232 112 3PX -0.00009 0.00000 0.00010 0.00471 -0.00057 113 3PY -0.00003 0.00003 0.00005 0.00119 0.00181 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00702 0.00203 -0.00420 0.00015 0.00024 116 4YY -0.00720 0.00204 -0.00426 0.00029 0.00040 117 4ZZ -0.00710 0.00202 -0.00413 0.00064 0.00007 118 4XY 0.00010 -0.00005 0.00003 -0.00020 0.00020 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 -0.88857 -0.83517 -0.83516 -0.55138 1 1 H 1S -0.00068 0.01312 0.01171 0.00705 -0.01441 2 2S 0.00036 -0.00098 -0.00172 -0.00104 -0.00444 3 3PX -0.00012 -0.00144 -0.00093 -0.00175 0.00175 4 3PY 0.00011 0.00108 0.00179 -0.00050 -0.00132 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 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0.34774 113 3PY 0.33753 114 3PZ 0.68625 115 4XX -0.00492 116 4YY -0.00439 117 4ZZ -0.01870 118 4XY 0.00566 119 4XZ 0.00064 120 4YZ 0.00104 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779633 -0.003445 -0.000098 0.000008 -0.000098 -0.003446 2 H -0.003445 0.455249 -0.003445 -0.000107 0.000008 -0.000107 3 H -0.000098 -0.003445 0.779633 -0.003445 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003445 0.455250 -0.003445 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003445 0.779631 -0.003445 6 H -0.003446 -0.000107 0.000008 -0.000107 -0.003445 0.455254 7 B 0.002909 0.000833 0.002909 -0.030046 0.383122 -0.030046 8 B 0.002909 -0.030045 0.383120 -0.030043 0.002909 0.000833 9 B 0.383121 -0.030045 0.002909 0.000833 0.002909 -0.030046 10 N -0.000062 0.002241 -0.037331 0.356214 -0.037328 0.002242 11 N -0.037329 0.002242 -0.000062 0.002242 -0.037328 0.356215 12 N -0.037332 0.356215 -0.037329 0.002241 -0.000062 0.002242 7 8 9 10 11 12 1 H 0.002909 0.002909 0.383121 -0.000062 -0.037329 -0.037332 2 H 0.000833 -0.030045 -0.030045 0.002241 0.002242 0.356215 3 H 0.002909 0.383120 0.002909 -0.037331 -0.000062 -0.037329 4 H -0.030046 -0.030043 0.000833 0.356214 0.002242 0.002241 5 H 0.383122 0.002909 0.002909 -0.037328 -0.037328 -0.000062 6 H -0.030046 0.000833 -0.030046 0.002242 0.356215 0.002242 7 B 3.477733 -0.009027 -0.009021 0.460197 0.460198 -0.017051 8 B -0.009027 3.477715 -0.009021 0.460186 -0.017051 0.460199 9 B -0.009021 -0.009021 3.477718 -0.017049 0.460198 0.460195 10 N 0.460197 0.460186 -0.017049 6.334876 -0.026626 -0.026617 11 N 0.460198 -0.017051 0.460198 -0.026626 6.334852 -0.026618 12 N -0.017051 0.460199 0.460195 -0.026617 -0.026618 6.334856 Mulliken charges: 1 1 H -0.086770 2 H 0.250408 3 H -0.086769 4 H 0.250407 5 H -0.086771 6 H 0.250406 7 B 0.307290 8 B 0.307317 9 B 0.307299 10 N -0.470943 11 N -0.470932 12 N -0.470940 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220518 8 B 0.220548 9 B 0.220529 10 N -0.220536 11 N -0.220527 12 N -0.220532 Electronic spatial extent (au): = 476.2361 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2457 YY= -33.2459 ZZ= -36.8213 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1919 YY= 1.1918 ZZ= -2.3837 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1263 YYY= -13.4545 ZZZ= 0.0000 XYY= -5.1260 XXY= 13.4550 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8730 YYYY= -303.8680 ZZZZ= -36.6050 XXXY= 0.0002 XXXZ= 0.0000 YYYX= -0.0005 YYYZ= -0.0002 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2903 XXZZ= -61.7542 YYZZ= -61.7530 XXYZ= 0.0001 YYXZ= -0.0001 ZZXY= -0.0001 N-N= 1.977512224124D+02 E-N=-9.595046426745D+02 KE= 2.403802978513D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.315470 21.954825 2 O -14.315470 21.954825 3 O -14.315467 21.954759 4 O -6.746803 10.796554 5 O -6.746796 10.794970 6 O -6.746793 10.794975 7 O -0.888565 1.825041 8 O -0.835166 1.979275 9 O -0.835164 1.979275 10 O -0.551375 1.276530 11 O -0.524559 1.473256 12 O -0.524557 1.473248 13 O -0.434046 1.481402 14 O -0.434041 1.481423 15 O -0.432018 1.596665 16 O -0.386435 0.902736 17 O -0.361341 1.143115 18 O -0.319915 1.188166 19 O -0.319912 1.188173 20 O -0.275939 1.475464 21 O -0.275936 1.475471 22 V 0.024229 1.052975 23 V 0.024232 1.052977 24 V 0.089507 1.039871 25 V 0.118245 1.085550 26 V 0.118245 1.085552 27 V 0.124962 1.392382 28 V 0.168973 1.091892 29 V 0.196422 1.111644 30 V 0.196422 1.111664 31 V 0.242538 0.752651 32 V 0.271833 1.069741 33 V 0.271834 1.069737 34 V 0.286910 1.027110 35 V 0.345610 1.607841 36 V 0.345617 1.607888 37 V 0.421028 1.588888 38 V 0.455053 1.253716 39 V 0.455055 1.253708 40 V 0.479097 1.517000 41 V 0.479101 1.516993 42 V 0.500907 1.391708 43 V 0.553088 2.133388 44 V 0.553091 2.133428 45 V 0.636833 3.007734 46 V 0.670193 2.914012 47 V 0.763903 2.072813 48 V 0.763921 2.072783 49 V 0.790168 2.857706 50 V 0.790170 2.857707 51 V 0.837995 2.552787 52 V 0.837997 2.552808 53 V 0.874193 1.925669 54 V 0.880301 2.876478 55 V 0.884950 2.847917 56 V 0.889078 2.602122 57 V 0.889079 2.602133 58 V 1.020879 2.261609 59 V 1.072146 2.406918 60 V 1.072150 2.406942 61 V 1.093470 2.039211 62 V 1.110875 2.632624 63 V 1.128943 2.032446 64 V 1.209643 2.101185 65 V 1.209648 2.101190 66 V 1.247143 2.313157 67 V 1.247145 2.313150 68 V 1.308510 2.291443 69 V 1.308517 2.291450 70 V 1.310240 2.176772 71 V 1.421706 2.745520 72 V 1.421718 2.745518 73 V 1.498480 2.514518 74 V 1.662770 3.325452 75 V 1.744796 3.159105 76 V 1.744803 3.159128 77 V 1.802694 3.023925 78 V 1.802705 3.023902 79 V 1.848020 2.818086 80 V 1.848031 2.818096 81 V 1.914053 2.886504 82 V 1.932782 3.310710 83 V 1.932790 3.310729 84 V 1.989045 3.270386 85 V 2.148754 3.311273 86 V 2.148763 3.311281 87 V 2.299265 3.603824 88 V 2.325037 3.123918 89 V 2.330743 3.548001 90 V 2.330745 3.548003 91 V 2.347182 3.141040 92 V 2.347183 3.141037 93 V 2.356625 3.796501 94 V 2.376979 3.711841 95 V 2.376986 3.711846 96 V 2.441104 3.419839 97 V 2.472593 3.627535 98 V 2.496088 3.783744 99 V 2.496097 3.783726 100 V 2.598358 3.553947 101 V 2.598362 3.553954 102 V 2.711261 4.140653 103 V 2.711263 4.140663 104 V 2.735288 3.729404 105 V 2.900421 4.501582 106 V 2.900423 4.501571 107 V 2.901300 4.661552 108 V 3.113337 4.564289 109 V 3.148018 4.608561 110 V 3.148020 4.608563 111 V 3.152232 5.005619 112 V 3.442114 5.692612 113 V 3.442123 5.692642 114 V 3.565777 6.696804 115 V 3.629231 7.638417 116 V 3.629239 7.638425 117 V 4.020437 7.867798 118 V 4.166289 9.795293 119 V 4.166300 9.795282 120 V 4.313074 8.870900 Total kinetic energy from orbitals= 2.403802978513D+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: ptf borazine mo 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 0.00992 2 H 1 S Ryd( 2S) 0.00025 0.73752 3 H 1 px Ryd( 2p) 0.00027 2.75934 4 H 1 py Ryd( 2p) 0.00016 2.60308 5 H 1 pz Ryd( 2p) 0.00001 2.22591 6 H 2 S Val( 1S) 0.56571 0.16532 7 H 2 S Ryd( 2S) 0.00101 0.62895 8 H 2 px Ryd( 2p) 0.00051 3.00362 9 H 2 py Ryd( 2p) 0.00038 2.59989 10 H 2 pz Ryd( 2p) 0.00039 2.26812 11 H 3 S Val( 1S) 1.07585 0.00992 12 H 3 S Ryd( 2S) 0.00025 0.73751 13 H 3 px Ryd( 2p) 0.00001 2.40767 14 H 3 py Ryd( 2p) 0.00041 2.95475 15 H 3 pz Ryd( 2p) 0.00001 2.22591 16 H 4 S Val( 1S) 0.56571 0.16532 17 H 4 S Ryd( 2S) 0.00101 0.62895 18 H 4 px Ryd( 2p) 0.00047 2.88246 19 H 4 py Ryd( 2p) 0.00042 2.72106 20 H 4 pz Ryd( 2p) 0.00039 2.26812 21 H 5 S Val( 1S) 1.07584 0.00992 22 H 5 S Ryd( 2S) 0.00025 0.73751 23 H 5 px Ryd( 2p) 0.00035 2.87661 24 H 5 py Ryd( 2p) 0.00007 2.48580 25 H 5 pz Ryd( 2p) 0.00001 2.22591 26 H 6 S Val( 1S) 0.56571 0.16532 27 H 6 S Ryd( 2S) 0.00101 0.62896 28 H 6 px Ryd( 2p) 0.00035 2.51920 29 H 6 py Ryd( 2p) 0.00053 3.08432 30 H 6 pz Ryd( 2p) 0.00039 2.26812 31 B 7 S Cor( 1S) 1.99917 -6.65183 32 B 7 S Val( 2S) 0.62936 0.07001 33 B 7 S Ryd( 3S) 0.00092 0.77040 34 B 7 S Ryd( 4S) 0.00018 3.14010 35 B 7 px Val( 2p) 0.71704 0.19831 36 B 7 px Ryd( 3p) 0.00350 0.59538 37 B 7 py Val( 2p) 0.52210 0.19285 38 B 7 py Ryd( 3p) 0.00461 0.47569 39 B 7 pz Val( 2p) 0.37018 0.01426 40 B 7 pz Ryd( 3p) 0.00048 0.44320 41 B 7 dxy Ryd( 3d) 0.00162 2.14778 42 B 7 dxz Ryd( 3d) 0.00066 1.51892 43 B 7 dyz Ryd( 3d) 0.00108 1.56877 44 B 7 dx2y2 Ryd( 3d) 0.00165 2.13906 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) 0.62936 0.07001 48 B 8 S Ryd( 3S) 0.00092 0.77040 49 B 8 S Ryd( 4S) 0.00018 3.14012 50 B 8 px Val( 2p) 0.48313 0.19176 51 B 8 px Ryd( 3p) 0.00484 0.45176 52 B 8 py Val( 2p) 0.75601 0.19940 53 B 8 py Ryd( 3p) 0.00328 0.61934 54 B 8 pz Val( 2p) 0.37018 0.01426 55 B 8 pz Ryd( 3p) 0.00048 0.44321 56 B 8 dxy Ryd( 3d) 0.00187 2.04280 57 B 8 dxz Ryd( 3d) 0.00117 1.57874 58 B 8 dyz Ryd( 3d) 0.00057 1.50895 59 B 8 dx2y2 Ryd( 3d) 0.00140 2.24401 60 B 8 dz2 Ryd( 3d) 0.00050 1.90432 61 B 9 S Cor( 1S) 1.99917 -6.65183 62 B 9 S Val( 2S) 0.62935 0.07002 63 B 9 S Ryd( 3S) 0.00092 0.77042 64 B 9 S Ryd( 4S) 0.00018 3.14008 65 B 9 px Val( 2p) 0.65855 0.19668 66 B 9 px Ryd( 3p) 0.00383 0.55948 67 B 9 py Val( 2p) 0.58060 0.19449 68 B 9 py Ryd( 3p) 0.00428 0.51162 69 B 9 pz Val( 2p) 0.37018 0.01427 70 B 9 pz Ryd( 3p) 0.00048 0.44321 71 B 9 dxy Ryd( 3d) 0.00141 2.23968 72 B 9 dxz Ryd( 3d) 0.00079 1.53389 73 B 9 dyz Ryd( 3d) 0.00095 1.55381 74 B 9 dx2y2 Ryd( 3d) 0.00186 2.04718 75 B 9 dz2 Ryd( 3d) 0.00050 1.90433 76 N 10 S Cor( 1S) 1.99943 -14.13061 77 N 10 S Val( 2S) 1.38320 -0.58958 78 N 10 S Ryd( 3S) 0.00034 1.59081 79 N 10 S Ryd( 4S) 0.00002 3.78950 80 N 10 px Val( 2p) 1.52797 -0.24444 81 N 10 px Ryd( 3p) 0.00186 1.23531 82 N 10 py Val( 2p) 1.56000 -0.26061 83 N 10 py Ryd( 3p) 0.00146 1.20023 84 N 10 pz Val( 2p) 1.62703 -0.22314 85 N 10 pz Ryd( 3p) 0.00005 0.82006 86 N 10 dxy Ryd( 3d) 0.00037 2.71696 87 N 10 dxz Ryd( 3d) 0.00006 1.95823 88 N 10 dyz Ryd( 3d) 0.00005 1.96913 89 N 10 dx2y2 Ryd( 3d) 0.00016 2.55632 90 N 10 dz2 Ryd( 3d) 0.00040 2.36146 91 N 11 S Cor( 1S) 1.99943 -14.13061 92 N 11 S Val( 2S) 1.38320 -0.58958 93 N 11 S Ryd( 3S) 0.00034 1.59087 94 N 11 S Ryd( 4S) 0.00002 3.78945 95 N 11 px Val( 2p) 1.60006 -0.28083 96 N 11 px Ryd( 3p) 0.00096 1.15636 97 N 11 py Val( 2p) 1.48791 -0.22422 98 N 11 py Ryd( 3p) 0.00236 1.27919 99 N 11 pz Val( 2p) 1.62703 -0.22314 100 N 11 pz Ryd( 3p) 0.00005 0.82006 101 N 11 dxy Ryd( 3d) 0.00016 2.55268 102 N 11 dxz Ryd( 3d) 0.00004 1.98277 103 N 11 dyz Ryd( 3d) 0.00007 1.94460 104 N 11 dx2y2 Ryd( 3d) 0.00038 2.72060 105 N 11 dz2 Ryd( 3d) 0.00040 2.36146 106 N 12 S Cor( 1S) 1.99943 -14.13061 107 N 12 S Val( 2S) 1.38320 -0.58958 108 N 12 S Ryd( 3S) 0.00034 1.59085 109 N 12 S Ryd( 4S) 0.00002 3.78948 110 N 12 px Val( 2p) 1.50393 -0.23230 111 N 12 px Ryd( 3p) 0.00216 1.26166 112 N 12 py Val( 2p) 1.58405 -0.27275 113 N 12 py Ryd( 3p) 0.00116 1.17389 114 N 12 pz Val( 2p) 1.62703 -0.22314 115 N 12 pz Ryd( 3p) 0.00005 0.82006 116 N 12 dxy Ryd( 3d) 0.00027 2.64027 117 N 12 dxz Ryd( 3d) 0.00007 1.95005 118 N 12 dyz Ryd( 3d) 0.00005 1.97731 119 N 12 dx2y2 Ryd( 3d) 0.00026 2.63301 120 N 12 dz2 Ryd( 3d) 0.00040 2.36146 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 0.43201 0.00000 0.56571 0.00228 0.56799 H 3 -0.07654 0.00000 1.07585 0.00069 1.07654 H 4 0.43200 0.00000 0.56571 0.00228 0.56800 H 5 -0.07654 0.00000 1.07584 0.00069 1.07654 H 6 0.43200 0.00000 0.56571 0.00228 0.56800 B 7 0.74693 1.99917 2.23868 0.01521 4.25307 B 8 0.74694 1.99917 2.23868 0.01521 4.25306 B 9 0.74693 1.99917 2.23868 0.01521 4.25307 N 10 -1.10241 1.99943 6.09820 0.00478 8.10241 N 11 -1.10240 1.99943 6.09820 0.00478 8.10240 N 12 -1.10241 1.99943 6.09820 0.00478 8.10241 ======================================================================= * Total * 0.00000 11.99579 29.93530 0.06891 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93530 ( 99.7843% of 30) Natural Minimal Basis 41.93109 ( 99.8359% of 42) Natural Rydberg Basis 0.06891 ( 0.1641% 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( 4.72) N 11 [core]2S( 1.38)2p( 4.71) N 12 [core]2S( 1.38)2p( 4.72) 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 40.69811 1.30189 6 12 0 3 3 3 0.03 2(2) 1.90 40.69811 1.30189 6 12 0 3 3 3 0.03 3(1) 1.80 41.27962 0.72038 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28382 ( 97.613% of 30) ================== ============================ Total Lewis 41.27962 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67712 ( 1.612% of 42) Rydberg non-Lewis 0.04326 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72038 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98670) BD ( 1) H 1 - B 9 ( 54.03%) 0.7351* H 1 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0153 0.0115 0.0000 ( 45.97%) 0.6780* B 9 s( 37.47%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.6312 -0.0215 -0.4749 0.0162 0.0000 0.0000 -0.0227 0.0000 0.0000 0.0065 -0.0098 2. (1.98494) BD ( 1) H 2 - N 12 ( 28.08%) 0.5299* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0272 -0.0116 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 0.8081 0.0120 0.3438 0.0051 0.0000 0.0000 0.0088 0.0000 0.0000 0.0084 -0.0119 3. (1.98670) BD ( 1) H 3 - B 8 ( 54.03%) 0.7351* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0023 -0.0190 0.0000 ( 45.97%) 0.6780* B 8 s( 37.47%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.0956 -0.0033 0.7841 -0.0267 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0229 -0.0098 4. (1.98494) BD ( 1) H 4 - N 10 ( 28.08%) 0.5299* H 4 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0236 0.0178 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 0.7018 0.0104 -0.5280 -0.0078 0.0000 0.0000 0.0117 0.0000 0.0000 -0.0034 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 0.0176 0.0075 0.0000 ( 45.97%) 0.6780* B 7 s( 37.47%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.7268 0.0248 -0.3093 0.0105 0.0000 0.0000 0.0170 0.0000 0.0000 0.0164 -0.0098 6. (1.98494) BD ( 1) H 6 - N 11 ( 28.08%) 0.5299* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0036 -0.0293 0.0000 ( 71.92%) 0.8481* N 11 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.1063 0.0016 0.8718 0.0130 0.0000 0.0000 -0.0029 0.0000 0.0000 0.0118 0.0119 7. (1.98437) BD ( 1) B 7 - N 10 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 -0.1221 0.0302 -0.8165 -0.0494 0.0000 0.0000 -0.0163 0.0000 0.0000 0.0422 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 0.1551 0.0127 0.7682 -0.0097 0.0000 0.0000 -0.0026 0.0000 0.0000 0.0067 0.0085 8. (1.82090) BD ( 2) B 7 - N 10 ( 11.79%) 0.3433* B 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0169 0.0590 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 0.0034 -0.0032 0.0000 0.0000 9. (1.98437) 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 -0.5588 0.0174 -0.0032 -0.6730 -0.0146 0.4782 0.0560 0.0000 0.0000 0.0415 0.0000 0.0000 -0.0179 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 0.6610 0.0018 -0.4210 0.0158 0.0000 0.0000 0.0066 0.0000 0.0000 -0.0029 0.0085 10. (1.98437) BD ( 1) B 8 - N 10 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.7507 -0.0558 -0.3437 0.0153 0.0000 0.0000 0.0362 0.0000 0.0000 0.0270 -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 0.6951 -0.0128 0.3619 0.0095 0.0000 0.0000 0.0058 0.0000 0.0000 0.0043 -0.0085 11. (1.98437) 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 0.5588 -0.0174 0.0032 0.6461 0.0578 -0.5140 0.0015 0.0000 0.0000 -0.0447 0.0000 0.0000 0.0070 -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 -0.5877 0.0147 0.5184 0.0061 0.0000 0.0000 -0.0071 0.0000 0.0000 0.0011 -0.0085 12. (1.82089) BD ( 2) B 8 - N 12 ( 11.79%) 0.3433* B 8 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0427 -0.0441 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 -0.0044 -0.0013 0.0000 0.0000 13. (1.98437) BD ( 1) B 9 - N 11 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.7682 -0.0276 -0.3025 -0.0508 0.0000 0.0000 0.0284 0.0000 0.0000 0.0352 -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 0.7428 -0.0020 0.2498 -0.0158 0.0000 0.0000 0.0045 0.0000 0.0000 0.0056 -0.0085 14. (1.82089) BD ( 2) B 9 - N 11 ( 11.79%) 0.3433* B 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0596 -0.0149 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 0.0011 0.0045 0.0000 0.0000 15. (1.98437) BD ( 1) B 9 - N 12 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 -0.0777 -0.0412 -0.8220 -0.0406 0.0000 0.0000 -0.0053 0.0000 0.0000 0.0449 0.0206 ( 76.47%) 0.8745* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.0341 -0.0146 0.7829 -0.0063 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0072 0.0085 16. (1.99917) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99917) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99917) CR ( 1) B 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99943) CR ( 1) N 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99943) CR ( 1) N 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99943) CR ( 1) N 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0001 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 -0.0210 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 0.1100 0.0468 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 -0.3915 0.9202 0.0000 29. (0.00001) RY*( 4) H 2 s( 1.52%)p64.95( 98.48%) 30. (0.00025) RY*( 1) H 3 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0042 0.0347 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 -0.0955 0.0719 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 0.6012 0.7991 0.0000 37. (0.00001) RY*( 4) H 4 s( 1.52%)p64.95( 98.48%) 38. (0.00025) RY*( 1) H 5 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0321 -0.0137 0.0000 39. (0.00001) RY*( 2) H 5 s( 0.13%)p99.99( 99.87%) 40. (0.00001) RY*( 3) H 5 s( 0.02%)p99.99( 99.98%) 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 -0.0145 -0.1187 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 0.9926 -0.1210 0.0000 45. (0.00001) RY*( 4) H 6 s( 1.52%)p64.95( 98.48%) 46. (0.00332) RY*( 1) B 7 s( 0.11%)p99.99( 80.10%)d99.99( 19.79%) 0.0000 -0.0053 0.0133 0.0300 0.0371 0.8227 0.0158 0.3500 0.0000 0.0000 0.3186 0.0000 0.0000 0.3066 -0.0480 47. (0.00273) RY*( 2) B 7 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0321 -0.3901 -0.0753 0.9170 0.0000 0.0000 0.0093 0.0000 0.0000 -0.0097 0.0000 48. (0.00202) RY*( 3) B 7 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0162 0.0000 -0.3824 0.9226 0.0000 0.0000 49. (0.00072) RY*( 4) B 7 s( 86.72%)p 0.03( 3.03%)d 0.12( 10.26%) 0.0000 0.0145 0.9311 0.0054 0.0274 -0.1577 0.0116 -0.0671 0.0000 0.0000 0.2297 0.0000 0.0000 0.2211 0.0305 50. (0.00042) RY*( 5) B 7 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0226 -0.0071 0.0530 0.0168 0.0000 0.0000 -0.6922 0.0000 0.0000 0.7192 0.0000 51. (0.00021) RY*( 6) B 7 s( 86.73%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 -0.0071 0.1245 -0.0030 0.0529 0.0000 0.0000 -0.2434 0.0000 0.0000 -0.2343 0.0137 52. (0.00012) RY*( 7) B 7 s( 0.00%)p 1.00( 63.21%)d 0.58( 36.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7951 0.0000 0.5651 0.2204 0.0000 0.0000 53. (0.00000) RY*( 8) B 7 s( 26.29%)p 0.57( 14.99%)d 2.23( 58.72%) 54. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 36.91%)d 1.71( 63.09%) 55. (0.00001) RY*(10) B 7 s( 0.18%)p 1.23( 0.23%)d99.99( 99.59%) 56. (0.00332) RY*( 1) B 8 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0300 -0.0049 -0.1082 -0.0400 -0.8875 0.0000 0.0000 0.1063 0.0000 0.0000 -0.4292 -0.0480 57. (0.00273) RY*( 2) B 8 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0813 0.9892 0.0099 -0.1206 0.0000 0.0000 -0.0130 0.0000 0.0000 -0.0032 0.0000 58. (0.00202) RY*( 3) B 8 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0161 0.0000 0.9902 -0.1301 0.0000 0.0000 59. (0.00072) RY*( 4) B 8 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0145 0.9311 0.0054 -0.0036 0.0208 -0.0295 0.1701 0.0000 0.0000 0.0766 0.0000 0.0000 -0.3095 0.0305 60. (0.00042) RY*( 5) B 8 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0572 0.0181 -0.0070 -0.0022 0.0000 0.0000 0.9689 0.0000 0.0000 0.2399 0.0000 61. (0.00021) RY*( 6) B 8 s( 86.73%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 0.0009 -0.0164 0.0076 -0.1343 0.0000 -0.0001 -0.0812 0.0000 0.0000 0.3280 0.0137 62. (0.00012) RY*( 7) B 8 s( 0.00%)p 1.00( 63.21%)d 0.58( 36.79%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0025 0.7950 0.0000 -0.0916 -0.5996 0.0000 0.0000 63. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 36.92%)d 1.71( 63.08%) 64. (0.00000) RY*( 9) B 8 s( 26.29%)p 0.57( 14.96%)d 2.23( 58.75%) 65. (0.00001) RY*(10) B 8 s( 0.18%)p 1.47( 0.26%)d99.99( 99.56%) 66. (0.00332) RY*( 1) B 9 s( 0.11%)p99.99( 80.10%)d99.99( 19.79%) 0.0000 -0.0053 0.0133 0.0300 -0.0322 -0.7146 0.0243 0.5374 0.0000 0.0000 -0.4249 0.0000 0.0000 0.1226 -0.0480 67. (0.00273) RY*( 2) B 9 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0492 0.5990 -0.0654 0.7964 0.0000 0.0000 -0.0038 0.0000 0.0000 -0.0129 0.0000 68. (0.00202) RY*( 3) B 9 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0161 0.0000 0.6078 0.7925 0.0000 0.0000 69. (0.00072) RY*( 4) B 9 s( 86.72%)p 0.03( 3.03%)d 0.12( 10.26%) 0.0000 0.0145 0.9311 0.0054 -0.0238 0.1370 0.0179 -0.1030 0.0000 0.0000 -0.3063 0.0000 0.0000 0.0884 0.0305 70. (0.00042) RY*( 5) B 9 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0347 0.0109 0.0461 0.0145 0.0000 0.0000 0.2767 0.0000 0.0000 0.9590 0.0000 71. (0.00021) RY*( 6) B 9 s( 86.73%)p 0.02( 1.84%)d 0.13( 11.43%) 0.0000 -0.0031 0.1351 0.9214 0.0062 -0.1081 -0.0046 0.0813 0.0000 0.0000 0.3246 0.0000 0.0000 -0.0937 0.0137 72. (0.00012) RY*( 7) B 9 s( 0.00%)p 1.00( 63.21%)d 0.58( 36.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7951 0.0000 -0.4734 0.3791 0.0000 0.0000 73. (0.00000) RY*( 8) B 9 s( 26.28%)p 0.57( 14.99%)d 2.23( 58.72%) 74. (0.00000) RY*( 9) B 9 s( 0.00%)p 1.00( 36.91%)d 1.71( 63.09%) 75. (0.00001) RY*(10) B 9 s( 0.19%)p 1.21( 0.22%)d99.99( 99.59%) 76. (0.00156) RY*( 1) N 10 s( 0.71%)p99.99( 92.49%)d 9.52( 6.80%) 0.0000 -0.0249 0.0786 -0.0183 -0.0031 -0.7685 0.0023 0.5782 0.0000 0.0000 0.2505 0.0000 0.0000 -0.0723 -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 0.0006 0.5983 0.0007 0.7953 0.0000 0.0000 -0.0271 0.0000 0.0000 -0.0940 0.0000 78. (0.00010) RY*( 3) N 10 s( 81.16%)p 0.00( 0.12%)d 0.23( 18.72%) 0.0000 -0.0044 0.8800 0.1927 -0.0040 -0.0274 0.0030 0.0206 0.0000 0.0000 -0.3642 0.0000 0.0000 0.1052 -0.2085 79. (0.00009) RY*( 4) N 10 s( 0.00%)p 1.00( 58.10%)d 0.72( 41.90%) 80. (0.00004) RY*( 5) N 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 81. (0.00003) RY*( 6) N 10 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 82. (0.00002) RY*( 7) N 10 s( 99.68%)p 0.00( 0.10%)d 0.00( 0.22%) 83. (0.00000) RY*( 8) N 10 s( 0.00%)p 1.00( 41.90%)d 1.39( 58.10%) 84. (0.00001) RY*( 9) N 10 s( 13.29%)p 0.54( 7.23%)d 5.98( 79.49%) 85. (0.00001) RY*(10) N 10 s( 5.23%)p 0.01( 0.03%)d18.10( 94.73%) 86. (0.00156) RY*( 1) N 11 s( 0.71%)p99.99( 92.49%)d 9.52( 6.80%) 0.0000 -0.0249 0.0786 -0.0183 -0.0005 -0.1165 -0.0039 -0.9546 0.0000 0.0000 -0.0626 0.0000 0.0000 0.2530 -0.0002 87. (0.00095) RY*( 2) N 11 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0009 0.9879 -0.0001 -0.1205 0.0000 0.0000 -0.0949 0.0000 0.0000 -0.0235 0.0000 88. (0.00010) RY*( 3) N 11 s( 81.16%)p 0.00( 0.12%)d 0.23( 18.72%) 0.0000 -0.0044 0.8801 0.1927 -0.0006 -0.0041 -0.0050 -0.0340 0.0000 0.0000 0.0910 0.0000 0.0000 -0.3680 -0.2085 89. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 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( 99.66%)p 0.00( 0.11%)d 0.00( 0.22%) 93. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 94. (0.00001) RY*( 9) N 11 s( 13.23%)p 0.55( 7.21%)d 6.02( 79.56%) 95. (0.00001) RY*(10) N 11 s( 5.31%)p 0.01( 0.04%)d17.82( 94.65%) 96. (0.00156) RY*( 1) N 12 s( 0.71%)p99.99( 92.49%)d 9.52( 6.80%) 0.0000 -0.0249 0.0786 -0.0183 0.0036 0.8850 0.0015 0.3765 0.0000 0.0000 -0.1878 0.0000 0.0000 -0.1808 -0.0002 97. (0.00095) RY*( 2) N 12 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.3896 0.0009 0.9158 0.0000 0.0000 0.0678 0.0000 0.0000 -0.0705 0.0000 98. (0.00010) RY*( 3) N 12 s( 81.17%)p 0.00( 0.12%)d 0.23( 18.71%) 0.0000 -0.0044 0.8801 0.1927 0.0047 0.0315 0.0020 0.0134 0.0000 0.0000 0.2731 0.0000 0.0000 0.2628 -0.2085 99. (0.00009) RY*( 4) N 12 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 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( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 103. (0.00000) RY*( 8) N 12 s( 0.00%)p 1.00( 41.90%)d 1.39( 58.10%) 104. (0.00001) RY*( 9) N 12 s( 13.25%)p 0.54( 7.22%)d 6.01( 79.54%) 105. (0.00001) RY*(10) N 12 s( 5.28%)p 0.01( 0.03%)d17.93( 94.68%) 106. (0.00614) BD*( 1) H 1 - B 9 ( 45.97%) 0.6780* H 1 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0153 -0.0115 0.0000 ( 54.03%) -0.7351* B 9 s( 37.47%)p 1.67( 62.47%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.6312 0.0215 0.4749 -0.0162 0.0000 0.0000 0.0227 0.0000 0.0000 -0.0065 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 -0.0272 -0.0116 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 0.8081 0.0120 0.3438 0.0051 0.0000 0.0000 0.0088 0.0000 0.0000 0.0084 -0.0119 108. (0.00614) BD*( 1) H 3 - B 8 ( 45.97%) 0.6780* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0023 0.0190 0.0000 ( 54.03%) -0.7351* B 8 s( 37.47%)p 1.67( 62.47%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.0956 0.0033 -0.7841 0.0267 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0229 0.0098 109. (0.01234) BD*( 1) H 4 - N 10 ( 71.92%) 0.8481* H 4 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0236 0.0178 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 0.7018 0.0104 -0.5280 -0.0078 0.0000 0.0000 0.0117 0.0000 0.0000 -0.0034 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 -0.0176 -0.0075 0.0000 ( 54.03%) -0.7351* B 7 s( 37.47%)p 1.67( 62.47%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.7268 -0.0248 0.3093 -0.0105 0.0000 0.0000 -0.0170 0.0000 0.0000 -0.0164 0.0098 111. (0.01234) BD*( 1) H 6 - N 11 ( 71.92%) 0.8481* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0036 -0.0293 0.0000 ( 28.08%) -0.5299* N 11 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.1063 0.0016 0.8718 0.0130 0.0000 0.0000 -0.0029 0.0000 0.0000 0.0118 0.0119 112. (0.01540) BD*( 1) B 7 - N 10 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 -0.1221 0.0302 -0.8165 -0.0494 0.0000 0.0000 -0.0163 0.0000 0.0000 0.0422 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 0.1551 0.0127 0.7682 -0.0097 0.0000 0.0000 -0.0026 0.0000 0.0000 0.0067 0.0085 113. (0.17643) BD*( 2) B 7 - N 10 ( 88.21%) 0.9392* B 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0169 0.0590 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 0.0034 -0.0032 0.0000 0.0000 114. (0.01540) 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 -0.5588 0.0174 -0.0032 -0.6730 -0.0146 0.4782 0.0560 0.0000 0.0000 0.0415 0.0000 0.0000 -0.0179 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 0.6610 0.0018 -0.4210 0.0158 0.0000 0.0000 0.0066 0.0000 0.0000 -0.0029 0.0085 115. (0.01540) BD*( 1) B 8 - N 10 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.7507 -0.0558 -0.3437 0.0153 0.0000 0.0000 0.0362 0.0000 0.0000 0.0270 -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 0.6951 -0.0128 0.3619 0.0095 0.0000 0.0000 0.0058 0.0000 0.0000 0.0043 -0.0085 116. (0.01540) 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 0.5588 -0.0174 0.0032 0.6461 0.0578 -0.5140 0.0015 0.0000 0.0000 -0.0447 0.0000 0.0000 0.0070 -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 -0.5877 0.0147 0.5184 0.0061 0.0000 0.0000 -0.0071 0.0000 0.0000 0.0011 -0.0085 117. (0.17643) BD*( 2) B 8 - N 12 ( 88.21%) 0.9392* B 8 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0427 -0.0441 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 -0.0044 -0.0013 0.0000 0.0000 118. (0.01540) BD*( 1) B 9 - N 11 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.7682 -0.0276 -0.3025 -0.0508 0.0000 0.0000 0.0284 0.0000 0.0000 0.0352 -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 0.7428 -0.0020 0.2498 -0.0158 0.0000 0.0000 0.0045 0.0000 0.0000 0.0056 -0.0085 119. (0.17643) BD*( 2) B 9 - N 11 ( 88.21%) 0.9392* B 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0596 -0.0149 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 0.0011 0.0045 0.0000 0.0000 120. (0.01540) BD*( 1) B 9 - N 12 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 -0.0777 -0.0412 -0.8220 -0.0406 0.0000 0.0000 -0.0053 0.0000 0.0000 0.0449 0.0206 ( 23.53%) -0.4851* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.0341 -0.0146 0.7829 -0.0063 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0072 0.0085 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 7. BD ( 1) B 7 - N 10 90.0 81.6 90.0 83.9 2.3 90.0 257.5 4.1 8. BD ( 2) B 7 - N 10 90.0 81.6 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) B 7 - N 11 90.0 324.5 90.0 322.2 2.3 90.0 148.6 4.1 10. BD ( 1) B 8 - N 10 90.0 204.5 90.0 202.2 2.3 90.0 28.6 4.1 11. BD ( 1) B 8 - N 12 90.0 321.6 90.0 323.9 2.3 90.0 137.5 4.1 12. BD ( 2) B 8 - N 12 90.0 321.6 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) B 9 - N 11 90.0 201.6 90.0 203.9 2.3 90.0 17.5 4.1 14. BD ( 2) B 9 - N 11 90.0 201.6 0.0 0.0 90.0 0.0 0.0 90.0 15. BD ( 1) B 9 - N 12 90.0 84.5 90.0 82.2 2.3 90.0 268.6 4.1 113. BD*( 2) B 7 - N 10 90.0 81.6 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) B 8 - N 12 90.0 321.6 0.0 0.0 90.0 0.0 0.0 90.0 119. BD*( 2) B 9 - N 11 90.0 201.6 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - B 9 / 86. RY*( 1) N 11 0.70 1.88 0.032 1. BD ( 1) H 1 - B 9 / 96. RY*( 1) N 12 0.70 1.88 0.032 1. BD ( 1) H 1 - B 9 /114. BD*( 1) B 7 - N 11 3.38 0.91 0.050 1. BD ( 1) H 1 - B 9 /116. BD*( 1) B 8 - N 12 3.38 0.91 0.050 2. BD ( 1) H 2 - N 12 / 56. RY*( 1) B 8 0.90 1.53 0.033 2. BD ( 1) H 2 - N 12 / 66. RY*( 1) B 9 0.90 1.53 0.033 2. BD ( 1) H 2 - N 12 /115. BD*( 1) B 8 - N 10 1.83 1.12 0.040 2. BD ( 1) H 2 - N 12 /116. BD*( 1) B 8 - N 12 1.12 1.12 0.032 2. BD ( 1) H 2 - N 12 /118. BD*( 1) B 9 - N 11 1.83 1.12 0.040 2. BD ( 1) H 2 - N 12 /120. BD*( 1) B 9 - N 12 1.12 1.12 0.032 3. BD ( 1) H 3 - B 8 / 76. RY*( 1) N 10 0.70 1.88 0.032 3. BD ( 1) H 3 - B 8 / 96. RY*( 1) N 12 0.70 1.88 0.032 3. BD ( 1) H 3 - B 8 /112. BD*( 1) B 7 - N 10 3.38 0.91 0.050 3. BD ( 1) H 3 - B 8 /120. BD*( 1) B 9 - N 12 3.38 0.91 0.050 4. BD ( 1) H 4 - N 10 / 46. RY*( 1) B 7 0.90 1.53 0.033 4. BD ( 1) H 4 - N 10 / 56. RY*( 1) B 8 0.90 1.53 0.033 4. BD ( 1) H 4 - N 10 /112. BD*( 1) B 7 - N 10 1.12 1.12 0.032 4. BD ( 1) H 4 - N 10 /114. BD*( 1) B 7 - N 11 1.83 1.12 0.040 4. BD ( 1) H 4 - N 10 /115. BD*( 1) B 8 - N 10 1.12 1.12 0.032 4. BD ( 1) H 4 - N 10 /116. BD*( 1) B 8 - N 12 1.83 1.12 0.040 5. BD ( 1) H 5 - B 7 / 76. RY*( 1) N 10 0.70 1.88 0.032 5. BD ( 1) H 5 - B 7 / 86. RY*( 1) N 11 0.70 1.88 0.032 5. BD ( 1) H 5 - B 7 /115. BD*( 1) B 8 - N 10 3.38 0.91 0.050 5. BD ( 1) H 5 - B 7 /118. BD*( 1) B 9 - N 11 3.38 0.91 0.050 6. BD ( 1) H 6 - N 11 / 46. RY*( 1) B 7 0.90 1.53 0.033 6. BD ( 1) H 6 - N 11 / 66. RY*( 1) B 9 0.90 1.53 0.033 6. BD ( 1) H 6 - N 11 /112. BD*( 1) B 7 - N 10 1.83 1.12 0.040 6. BD ( 1) H 6 - N 11 /114. BD*( 1) B 7 - N 11 1.12 1.12 0.032 6. BD ( 1) H 6 - N 11 /118. BD*( 1) B 9 - N 11 1.12 1.12 0.032 6. BD ( 1) H 6 - N 11 /120. BD*( 1) B 9 - N 12 1.83 1.12 0.040 7. BD ( 1) B 7 - N 10 / 57. RY*( 2) B 8 1.29 1.11 0.034 7. BD ( 1) B 7 - N 10 /108. BD*( 1) H 3 - B 8 1.52 1.20 0.038 7. BD ( 1) B 7 - N 10 /109. BD*( 1) H 4 - N 10 1.65 1.18 0.039 7. BD ( 1) B 7 - N 10 /111. BD*( 1) H 6 - N 11 1.89 1.18 0.042 7. BD ( 1) B 7 - N 10 /115. BD*( 1) B 8 - N 10 5.01 1.19 0.069 7. BD ( 1) B 7 - N 10 /116. BD*( 1) B 8 - N 12 0.63 1.19 0.025 8. BD ( 2) B 7 - N 10 / 35. RY*( 2) H 4 0.74 2.54 0.040 8. BD ( 2) B 7 - N 10 / 58. RY*( 3) B 8 0.95 1.85 0.039 8. BD ( 2) B 7 - N 10 / 62. RY*( 7) B 8 1.17 1.08 0.033 8. BD ( 2) B 7 - N 10 /113. BD*( 2) B 7 - N 10 0.72 0.33 0.014 8. BD ( 2) B 7 - N 10 /117. BD*( 2) B 8 - N 12 37.57 0.33 0.100 9. BD ( 1) B 7 - N 11 / 67. RY*( 2) B 9 1.29 1.11 0.034 9. BD ( 1) B 7 - N 11 /106. BD*( 1) H 1 - B 9 1.52 1.20 0.038 9. BD ( 1) B 7 - N 11 /109. BD*( 1) H 4 - N 10 1.89 1.18 0.042 9. BD ( 1) B 7 - N 11 /111. BD*( 1) H 6 - N 11 1.65 1.18 0.039 9. BD ( 1) B 7 - N 11 /118. BD*( 1) B 9 - N 11 5.01 1.19 0.069 9. BD ( 1) B 7 - N 11 /120. BD*( 1) B 9 - N 12 0.63 1.19 0.025 10. BD ( 1) B 8 - N 10 / 47. RY*( 2) B 7 1.29 1.11 0.034 10. BD ( 1) B 8 - N 10 /107. BD*( 1) H 2 - N 12 1.89 1.18 0.042 10. BD ( 1) B 8 - N 10 /109. BD*( 1) H 4 - N 10 1.65 1.18 0.039 10. BD ( 1) B 8 - N 10 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 10. BD ( 1) B 8 - N 10 /112. BD*( 1) B 7 - N 10 5.01 1.19 0.069 10. BD ( 1) B 8 - N 10 /114. BD*( 1) B 7 - N 11 0.63 1.19 0.025 11. BD ( 1) B 8 - N 12 / 67. RY*( 2) B 9 1.29 1.11 0.034 11. BD ( 1) B 8 - N 12 /106. BD*( 1) H 1 - B 9 1.52 1.20 0.038 11. BD ( 1) B 8 - N 12 /107. BD*( 1) H 2 - N 12 1.65 1.18 0.039 11. BD ( 1) B 8 - N 12 /109. BD*( 1) H 4 - N 10 1.89 1.18 0.042 11. BD ( 1) B 8 - N 12 /118. BD*( 1) B 9 - N 11 0.63 1.19 0.025 11. BD ( 1) B 8 - N 12 /120. BD*( 1) B 9 - N 12 5.01 1.19 0.069 12. BD ( 2) B 8 - N 12 / 27. RY*( 2) H 2 0.74 2.54 0.040 12. BD ( 2) B 8 - N 12 / 68. RY*( 3) B 9 0.95 1.85 0.039 12. BD ( 2) B 8 - N 12 / 72. RY*( 7) B 9 1.17 1.08 0.033 12. BD ( 2) B 8 - N 12 /117. BD*( 2) B 8 - N 12 0.72 0.33 0.014 12. BD ( 2) B 8 - N 12 /119. BD*( 2) B 9 - N 11 37.58 0.33 0.100 13. BD ( 1) B 9 - N 11 / 47. RY*( 2) B 7 1.29 1.11 0.034 13. BD ( 1) B 9 - N 11 /107. BD*( 1) H 2 - N 12 1.89 1.18 0.042 13. BD ( 1) B 9 - N 11 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 13. BD ( 1) B 9 - N 11 /111. BD*( 1) H 6 - N 11 1.65 1.18 0.039 13. BD ( 1) B 9 - N 11 /112. BD*( 1) B 7 - N 10 0.63 1.19 0.025 13. BD ( 1) B 9 - N 11 /114. BD*( 1) B 7 - N 11 5.01 1.19 0.069 14. BD ( 2) B 9 - N 11 / 43. RY*( 2) H 6 0.74 2.54 0.040 14. BD ( 2) B 9 - N 11 / 48. RY*( 3) B 7 0.95 1.85 0.039 14. BD ( 2) B 9 - N 11 / 52. RY*( 7) B 7 1.17 1.08 0.033 14. BD ( 2) B 9 - N 11 /113. BD*( 2) B 7 - N 10 37.57 0.33 0.100 14. BD ( 2) B 9 - N 11 /119. BD*( 2) B 9 - N 11 0.72 0.33 0.014 15. BD ( 1) B 9 - N 12 / 57. RY*( 2) B 8 1.29 1.11 0.034 15. BD ( 1) B 9 - N 12 /107. BD*( 1) H 2 - N 12 1.65 1.18 0.039 15. BD ( 1) B 9 - N 12 /108. BD*( 1) H 3 - B 8 1.52 1.20 0.038 15. BD ( 1) B 9 - N 12 /111. BD*( 1) H 6 - N 11 1.89 1.18 0.042 15. BD ( 1) B 9 - N 12 /115. BD*( 1) B 8 - N 10 0.63 1.19 0.025 15. BD ( 1) B 9 - N 12 /116. BD*( 1) B 8 - N 12 5.01 1.19 0.069 16. CR ( 1) B 7 /109. BD*( 1) H 4 - N 10 0.95 7.14 0.074 16. CR ( 1) B 7 /111. BD*( 1) H 6 - N 11 0.95 7.14 0.074 16. CR ( 1) B 7 /115. BD*( 1) B 8 - N 10 2.03 7.16 0.108 16. CR ( 1) B 7 /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 0.95 7.14 0.074 17. CR ( 1) B 8 /109. BD*( 1) H 4 - N 10 0.95 7.14 0.074 17. CR ( 1) B 8 /112. BD*( 1) B 7 - N 10 2.03 7.16 0.108 17. CR ( 1) B 8 /120. BD*( 1) B 9 - N 12 2.03 7.16 0.108 18. CR ( 1) B 9 /107. BD*( 1) H 2 - N 12 0.95 7.14 0.074 18. CR ( 1) B 9 /111. BD*( 1) H 6 - N 11 0.95 7.14 0.074 18. CR ( 1) B 9 /114. BD*( 1) B 7 - N 11 2.03 7.16 0.108 18. CR ( 1) B 9 /116. BD*( 1) B 8 - N 12 2.03 7.16 0.108 19. CR ( 1) N 10 / 47. RY*( 2) B 7 1.82 14.56 0.145 19. CR ( 1) N 10 / 57. RY*( 2) B 8 1.82 14.56 0.145 19. CR ( 1) N 10 /112. BD*( 1) B 7 - N 10 0.75 14.64 0.094 19. CR ( 1) N 10 /115. BD*( 1) B 8 - N 10 0.75 14.64 0.094 20. CR ( 1) N 11 / 47. RY*( 2) B 7 1.82 14.56 0.145 20. CR ( 1) N 11 / 67. RY*( 2) B 9 1.82 14.56 0.145 20. CR ( 1) N 11 /114. BD*( 1) B 7 - N 11 0.75 14.64 0.094 20. CR ( 1) N 11 /118. BD*( 1) B 9 - N 11 0.75 14.64 0.094 21. CR ( 1) N 12 / 57. RY*( 2) B 8 1.82 14.56 0.145 21. CR ( 1) N 12 / 67. RY*( 2) B 9 1.82 14.56 0.145 21. CR ( 1) N 12 /116. BD*( 1) B 8 - N 12 0.75 14.64 0.094 21. CR ( 1) N 12 /120. BD*( 1) B 9 - N 12 0.75 14.64 0.094 113. BD*( 2) B 7 - N 10 / 48. RY*( 3) B 7 0.52 1.51 0.084 113. BD*( 2) B 7 - N 10 / 52. RY*( 7) B 7 1.60 0.75 0.104 117. BD*( 2) B 8 - N 12 / 58. RY*( 3) B 8 0.52 1.51 0.084 117. BD*( 2) B 8 - N 12 / 62. RY*( 7) B 8 1.60 0.75 0.104 119. BD*( 2) B 9 - N 11 / 68. RY*( 3) B 9 0.52 1.51 0.084 119. BD*( 2) B 9 - N 11 / 72. RY*( 7) B 9 1.60 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 9 1.98670 -0.40386 114(v),116(v),86(v),96(v) 2. BD ( 1) H 2 - N 12 1.98494 -0.61485 115(v),118(v),116(g),120(g) 56(v),66(v) 3. BD ( 1) H 3 - B 8 1.98670 -0.40387 112(v),120(v),76(v),96(v) 4. BD ( 1) H 4 - N 10 1.98494 -0.61485 116(v),114(v),112(g),115(g) 46(v),56(v) 5. BD ( 1) H 5 - B 7 1.98670 -0.40387 115(v),118(v),76(v),86(v) 6. BD ( 1) H 6 - N 11 1.98494 -0.61485 120(v),112(v),118(g),114(g) 66(v),46(v) 7. BD ( 1) B 7 - N 10 1.98437 -0.68877 115(g),111(v),109(g),108(v) 57(v),116(v) 8. BD ( 2) B 7 - N 10 1.82090 -0.27142 117(v),62(v),58(v),35(v) 113(g) 9. BD ( 1) B 7 - N 11 1.98437 -0.68876 118(g),109(v),111(g),106(v) 67(v),120(v) 10. BD ( 1) B 8 - N 10 1.98437 -0.68876 112(g),107(v),109(g),110(v) 47(v),114(v) 11. BD ( 1) B 8 - N 12 1.98437 -0.68876 120(g),109(v),107(g),106(v) 67(v),118(v) 12. BD ( 2) B 8 - N 12 1.82089 -0.27142 119(v),72(v),68(v),27(v) 117(g) 13. BD ( 1) B 9 - N 11 1.98437 -0.68877 114(g),107(v),111(g),110(v) 47(v),112(v) 14. BD ( 2) B 9 - N 11 1.82089 -0.27142 113(v),52(v),48(v),43(v) 119(g) 15. BD ( 1) B 9 - N 12 1.98437 -0.68877 116(g),111(v),107(g),108(v) 57(v),115(v) 16. CR ( 1) B 7 1.99917 -6.65246 115(v),118(v),109(v),111(v) 17. CR ( 1) B 8 1.99917 -6.65246 112(v),120(v),107(v),109(v) 18. CR ( 1) B 9 1.99917 -6.65245 114(v),116(v),107(v),111(v) 19. CR ( 1) N 10 1.99943 -14.13094 47(v),57(v),112(g),115(g) 20. CR ( 1) N 11 1.99943 -14.13094 47(v),67(v),118(g),114(g) 21. CR ( 1) N 12 1.99943 -14.13095 67(v),57(v),120(g),116(g) 22. RY*( 1) H 1 0.00025 0.73517 23. RY*( 2) H 1 0.00001 2.75923 24. RY*( 3) H 1 0.00001 2.60285 25. RY*( 4) H 1 0.00001 2.22591 26. RY*( 1) H 2 0.00102 0.69905 27. RY*( 2) H 2 0.00039 2.26812 28. RY*( 3) H 2 0.00035 2.51066 29. RY*( 4) H 2 0.00001 3.01249 30. RY*( 1) H 3 0.00025 0.73517 31. RY*( 2) H 3 0.00001 2.40765 32. RY*( 3) H 3 0.00001 2.95442 33. RY*( 4) H 3 0.00001 2.22591 34. RY*( 1) H 4 0.00102 0.69906 35. RY*( 2) H 4 0.00039 2.26812 36. RY*( 3) H 4 0.00035 2.51066 37. RY*( 4) H 4 0.00001 3.01249 38. RY*( 1) H 5 0.00025 0.73517 39. RY*( 2) H 5 0.00001 2.87638 40. RY*( 3) H 5 0.00001 2.48569 41. RY*( 4) H 5 0.00001 2.22591 42. RY*( 1) H 6 0.00102 0.69906 43. RY*( 2) H 6 0.00039 2.26812 44. RY*( 3) H 6 0.00035 2.51067 45. RY*( 4) H 6 0.00001 3.01250 46. RY*( 1) B 7 0.00332 0.91859 47. RY*( 2) B 7 0.00273 0.42622 48. RY*( 3) B 7 0.00202 1.57578 49. RY*( 4) B 7 0.00072 0.92315 50. RY*( 5) B 7 0.00042 2.00899 51. RY*( 6) B 7 0.00021 2.78014 52. RY*( 7) B 7 0.00012 0.81082 53. RY*( 8) B 7 0.00000 2.16661 54. RY*( 9) B 7 0.00000 1.14372 55. RY*( 10) B 7 0.00001 1.89103 56. RY*( 1) B 8 0.00332 0.91857 57. RY*( 2) B 8 0.00273 0.42621 58. RY*( 3) B 8 0.00202 1.57579 59. RY*( 4) B 8 0.00072 0.92315 60. RY*( 5) B 8 0.00042 2.00899 61. RY*( 6) B 8 0.00021 2.78014 62. RY*( 7) B 8 0.00012 0.81086 63. RY*( 8) B 8 0.00000 1.14367 64. RY*( 9) B 8 0.00000 2.16870 65. RY*( 10) B 8 0.00001 1.88899 66. RY*( 1) B 9 0.00332 0.91860 67. RY*( 2) B 9 0.00273 0.42621 68. RY*( 3) B 9 0.00202 1.57579 69. RY*( 4) B 9 0.00072 0.92319 70. RY*( 5) B 9 0.00042 2.00900 71. RY*( 6) B 9 0.00021 2.78011 72. RY*( 7) B 9 0.00012 0.81083 73. RY*( 8) B 9 0.00000 2.16641 74. RY*( 9) B 9 0.00000 1.14371 75. RY*( 10) B 9 0.00001 1.89125 76. RY*( 1) N 10 0.00156 1.47222 77. RY*( 2) N 10 0.00095 1.19034 78. RY*( 3) N 10 0.00010 2.12679 79. RY*( 4) N 10 0.00009 1.25279 80. RY*( 5) N 10 0.00004 1.98330 81. RY*( 6) N 10 0.00003 2.50510 82. RY*( 7) N 10 0.00002 3.44362 83. RY*( 8) N 10 0.00000 1.51122 84. RY*( 9) N 10 0.00001 2.48812 85. RY*( 10) N 10 0.00001 2.22286 86. RY*( 1) N 11 0.00156 1.47222 87. RY*( 2) N 11 0.00095 1.19035 88. RY*( 3) N 11 0.00010 2.12678 89. RY*( 4) N 11 0.00009 1.25287 90. RY*( 5) N 11 0.00004 1.98330 91. RY*( 6) N 11 0.00003 2.50509 92. RY*( 7) N 11 0.00002 3.43834 93. RY*( 8) N 11 0.00000 1.51115 94. RY*( 9) N 11 0.00001 2.49517 95. RY*( 10) N 11 0.00001 2.22112 96. RY*( 1) N 12 0.00156 1.47224 97. RY*( 2) N 12 0.00095 1.19034 98. RY*( 3) N 12 0.00010 2.12673 99. RY*( 4) N 12 0.00009 1.25284 100. RY*( 5) N 12 0.00004 1.98329 101. RY*( 6) N 12 0.00003 2.50510 102. RY*( 7) N 12 0.00002 3.44029 103. RY*( 8) N 12 0.00000 1.51119 104. RY*( 9) N 12 0.00001 2.49260 105. RY*( 10) N 12 0.00001 2.22177 106. BD*( 1) H 1 - B 9 0.00614 0.50948 107. BD*( 1) H 2 - N 12 0.01234 0.49144 108. BD*( 1) H 3 - B 8 0.00614 0.50948 109. BD*( 1) H 4 - N 10 0.01234 0.49144 110. BD*( 1) H 5 - B 7 0.00614 0.50948 111. BD*( 1) H 6 - N 11 0.01234 0.49144 112. BD*( 1) B 7 - N 10 0.01540 0.50529 113. BD*( 2) B 7 - N 10 0.17643 0.06323 119(v),117(v),52(g),48(g) 114. BD*( 1) B 7 - N 11 0.01540 0.50527 115. BD*( 1) B 8 - N 10 0.01540 0.50527 116. BD*( 1) B 8 - N 12 0.01540 0.50527 117. BD*( 2) B 8 - N 12 0.17643 0.06323 113(v),119(v),62(g),58(g) 118. BD*( 1) B 9 - N 11 0.01540 0.50529 119. BD*( 2) B 9 - N 11 0.17643 0.06323 113(v),117(v),72(g),68(g) 120. BD*( 1) B 9 - N 12 0.01540 0.50529 ------------------------------- Total Lewis 41.27962 ( 98.2848%) Valence non-Lewis 0.67712 ( 1.6122%) Rydberg non-Lewis 0.04326 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CX1-15-34-1\SP\RB3LYP\6-31G(d,p)\B3H6N3\SCAN-USER-1\30-Jan-20 14\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity int=ultrafi ne\\ptf borazine mo\\0,1\H,0,2.1144835,-1.59056967,0.00000612\H,0,2.22 607097,0.94711431,0.00000341\H,0,0.32022674,2.62647325,0.00002159\H,0, -1.93326251,1.45426085,0.00000377\H,0,-2.43472925,-1.03591866,-0.00000 684\H,0,-0.29278073,-2.40136949,0.00000382\B,0,-1.33500798,-0.56799613 ,-0.00000275\B,0,0.17559635,1.44012619,0.00000507\B,0,1.15939759,-0.87 213358,0.00000097\N,0,-1.12636813,0.84727825,-0.00000264\N,0,-0.170588 02,-1.39908388,0.00000451\N,0,1.29696493,0.55180949,-0.00000877\\Versi on=ES64L-G09RevD.01\State=1-A\HF=-242.6845994\RMSD=8.022e-09\Dipole=-0 .0000039,0.0000225,0.0000089\Quadrupole=0.8861504,0.8860444,-1.7721948 ,-0.0000156,0.0000108,0.000016\PG=C01 [X(B3H6N3)]\\@ A CHEMICAL PHYSICIST MAKES PRECISE MEASUREMENTS ON IMPURE COMPOUNDS. A THEORETICAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON PURE COMPOUNDS. AN EXPERIMENTAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON IMPURE COMPOUNDS. Job cpu time: 0 days 0 hours 1 minutes 23.9 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 30 19:19:13 2014.