Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66750/Gau-17574.inp -scrdir=/home/scan-user-1/run/66750/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 17575. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 22-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2976676.cx1b/rwf --------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H 2.05969 1.269 -0.00001 H -0.07565 2.64465 -0.00001 H -2.1288 1.14925 0.00001 H -2.25267 -1.38789 0.00002 H 0.06927 -2.4181 -0.00002 H 2.32822 -1.25694 0.00004 N 0.04032 -1.40882 -0.00001 N -1.24035 0.66954 0.00001 N 1.20005 0.73935 0. B -1.23536 -0.76114 0. B -0.04152 1.45026 -0.00001 B 1.27682 -0.68921 0.00001 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.059694 1.268998 -0.000006 2 1 0 -0.075649 2.644654 -0.000011 3 1 0 -2.128805 1.149252 0.000013 4 1 0 -2.252667 -1.387886 0.000017 5 1 0 0.069268 -2.418103 -0.000022 6 1 0 2.328220 -1.256937 0.000038 7 7 0 0.040321 -1.408822 -0.000014 8 7 0 -1.240347 0.669536 0.000010 9 7 0 1.200055 0.739354 0.000000 10 5 0 -1.235356 -0.761138 0.000000 11 5 0 -0.041520 1.450258 -0.000014 12 5 0 1.276824 -0.689211 0.000013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540102 0.000000 3 H 4.190210 2.540015 0.000000 4 H 5.065126 4.582662 2.540160 0.000000 5 H 4.190049 5.064831 4.190172 2.540222 0.000000 6 H 2.540168 4.582684 5.065058 4.582758 2.539916 7 N 3.353891 4.055134 3.353930 2.293084 1.009696 8 N 3.354046 2.292948 1.009695 2.292985 3.353895 9 N 1.009704 2.292942 3.354001 4.055421 3.353836 10 B 3.870247 3.597824 2.108990 1.194879 2.108929 11 B 2.109018 1.194883 2.108876 3.597809 3.869947 12 B 2.108902 3.597754 3.870174 3.597979 2.108853 6 7 8 9 10 6 H 0.000000 7 N 2.292935 0.000000 8 N 4.055363 2.441246 0.000000 9 N 2.293019 2.441238 2.441400 0.000000 10 B 3.597901 1.430681 1.430683 2.860543 0.000000 11 B 3.597856 2.860251 1.430633 1.430696 2.513069 12 B 1.194884 1.430657 2.860479 1.430626 2.513210 11 12 11 B 0.000000 12 B 2.513037 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 2.059707 1.268978 -0.000006 2 1 0 -0.075623 2.644654 -0.000011 3 1 0 -2.128793 1.149272 0.000013 4 1 0 -2.252680 -1.387865 0.000017 5 1 0 0.069245 -2.418104 -0.000022 6 1 0 2.328208 -1.256959 0.000038 7 7 0 0.040308 -1.408822 -0.000014 8 7 0 -1.240340 0.669548 0.000010 9 7 0 1.200062 0.739343 0.000000 10 5 0 -1.235364 -0.761126 0.000000 11 5 0 -0.041506 1.450258 -0.000014 12 5 0 1.276817 -0.689223 0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2688990 5.2681265 2.6342564 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7452911981 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27462724. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684597886 A.U. after 12 cycles Convg = 0.3011D-08 -V/T = 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74679 -6.74679 Alpha occ. eigenvalues -- -6.74678 -0.88852 -0.83513 -0.83512 -0.55133 Alpha occ. eigenvalues -- -0.52456 -0.52454 -0.43402 -0.43400 -0.43198 Alpha occ. eigenvalues -- -0.38649 -0.36130 -0.31996 -0.31994 -0.27591 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02421 0.02423 0.08954 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12496 0.16904 0.19644 0.19645 0.24253 Alpha virt. eigenvalues -- 0.27183 0.27184 0.28702 0.34560 0.34563 Alpha virt. eigenvalues -- 0.42107 0.45495 0.45496 0.47909 0.47913 Alpha virt. eigenvalues -- 0.50083 0.55302 0.55306 0.63677 0.67011 Alpha virt. eigenvalues -- 0.76389 0.76395 0.79018 0.79020 0.83804 Alpha virt. eigenvalues -- 0.83805 0.87428 0.88028 0.88502 0.88913 Alpha virt. eigenvalues -- 0.88914 1.02090 1.07219 1.07222 1.09347 Alpha virt. eigenvalues -- 1.11088 1.12902 1.20956 1.20960 1.24710 Alpha virt. eigenvalues -- 1.24713 1.30853 1.30856 1.31034 1.42167 Alpha virt. eigenvalues -- 1.42176 1.49853 1.66269 1.74472 1.74473 Alpha virt. eigenvalues -- 1.80266 1.80268 1.84793 1.84798 1.91398 Alpha virt. eigenvalues -- 1.93280 1.93286 1.98915 2.14869 2.14875 Alpha virt. eigenvalues -- 2.29923 2.32519 2.33075 2.33076 2.34735 Alpha virt. eigenvalues -- 2.34736 2.35663 2.37693 2.37695 2.44116 Alpha virt. eigenvalues -- 2.47246 2.49614 2.49622 2.59840 2.59841 Alpha virt. eigenvalues -- 2.71124 2.71126 2.73532 2.90057 2.90061 Alpha virt. eigenvalues -- 2.90136 3.11337 3.14828 3.14830 3.15246 Alpha virt. eigenvalues -- 3.44224 3.44227 3.56577 3.62911 3.62914 Alpha virt. eigenvalues -- 4.02035 4.16619 4.16624 4.31309 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74679 -6.74679 1 1 H 1S 0.00021 0.00001 0.00008 -0.00020 -0.00008 2 2S -0.00040 -0.00003 -0.00021 -0.00003 0.00047 3 3PX 0.00009 0.00001 0.00000 -0.00009 -0.00038 4 3PY 0.00005 0.00000 0.00000 -0.00001 0.00006 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00001 0.00001 0.00001 -0.00039 -0.00073 7 2S 0.00002 0.00001 0.00005 0.00354 0.00156 8 3PX -0.00001 0.00000 0.00000 -0.00005 0.00004 9 3PY 0.00001 0.00001 0.00001 0.00005 -0.00012 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.00004 0.00016 0.00015 -0.00018 -0.00010 12 2S 0.00005 -0.00030 -0.00034 0.00037 0.00012 13 3PX 0.00003 -0.00008 -0.00004 0.00014 0.00033 14 3PY -0.00002 0.00004 0.00002 -0.00034 0.00038 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 0.00000 0.00001 -0.00083 0.00019 17 2S 0.00001 0.00001 0.00006 0.00328 0.00212 18 3PX 0.00001 0.00000 -0.00002 0.00006 -0.00014 19 3PY 0.00000 -0.00001 -0.00001 0.00005 -0.00004 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.00003 -0.00014 0.00017 -0.00018 -0.00012 22 2S 0.00004 0.00024 -0.00038 0.00031 -0.00024 23 3PX -0.00001 0.00000 0.00000 -0.00028 0.00025 24 3PY 0.00003 0.00008 -0.00006 0.00025 -0.00007 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00001 0.00000 0.00001 -0.00032 -0.00027 27 2S 0.00002 0.00000 0.00005 0.00358 0.00184 28 3PX 0.00001 -0.00001 0.00002 0.00004 0.00005 29 3PY -0.00001 0.00000 -0.00001 -0.00007 0.00007 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 N 1S -0.18444 -0.64778 0.72911 -0.00012 0.00019 32 2S -0.00643 -0.02269 0.02564 0.00079 0.00055 33 2PX 0.00000 -0.00001 0.00001 -0.00014 0.00012 34 2PY 0.00009 0.00030 -0.00032 0.00034 0.00007 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00088 -0.00295 0.00317 -0.00699 -0.00476 37 3PX -0.00002 0.00002 0.00001 0.00170 -0.00137 38 3PY -0.00008 -0.00010 -0.00007 -0.00427 -0.00164 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00160 0.00563 -0.00637 0.00031 0.00036 41 4YY 0.00152 0.00543 -0.00621 -0.00005 0.00040 42 4ZZ 0.00159 0.00554 -0.00619 0.00057 0.00026 43 4XY -0.00002 0.00002 0.00000 -0.00016 0.00015 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S -0.21457 0.75080 0.61278 -0.00015 -0.00003 47 2S -0.00749 0.02632 0.02156 0.00077 0.00044 48 2PX 0.00009 -0.00031 -0.00023 0.00026 0.00026 49 2PY -0.00005 0.00017 0.00013 -0.00027 0.00013 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00102 0.00339 0.00265 -0.00684 -0.00384 52 3PX -0.00009 0.00007 -0.00007 -0.00324 -0.00329 53 3PY 0.00002 -0.00005 0.00005 0.00328 -0.00145 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00177 -0.00638 -0.00526 -0.00013 0.00029 56 4YY 0.00186 -0.00647 -0.00534 0.00029 -0.00007 57 4ZZ 0.00185 -0.00641 -0.00520 0.00058 0.00030 58 4XY 0.00003 -0.00011 -0.00005 0.00010 0.00025 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 N 1S 0.95141 0.04374 0.27956 0.00009 -0.00025 62 2S 0.03337 0.00154 0.00988 0.00090 0.00032 63 2PX 0.00037 0.00002 0.00009 -0.00022 -0.00029 64 2PY 0.00023 0.00001 0.00006 -0.00011 -0.00004 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00427 0.00019 0.00114 -0.00786 -0.00293 67 3PX -0.00006 0.00002 0.00011 0.00330 0.00314 68 3PY -0.00004 -0.00002 0.00007 0.00176 0.00027 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00809 -0.00040 -0.00244 0.00037 -0.00012 71 4YY -0.00821 -0.00036 -0.00246 0.00041 -0.00021 72 4ZZ -0.00812 -0.00037 -0.00235 0.00053 0.00034 73 4XY 0.00014 0.00002 0.00001 -0.00010 -0.00025 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 B 1S 0.00000 0.00000 0.00001 0.91460 -0.36986 77 2S -0.00004 0.00002 0.00024 0.05218 -0.02100 78 2PX -0.00005 -0.00023 0.00030 0.00177 -0.00026 79 2PY -0.00004 0.00042 0.00014 0.00108 -0.00022 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00028 -0.00005 -0.00066 -0.00906 0.00548 82 3PX 0.00010 0.00018 -0.00012 0.00276 0.00433 83 3PY 0.00007 -0.00031 -0.00004 0.00162 0.00217 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00003 -0.00017 0.00015 -0.00790 0.00363 86 4YY -0.00007 0.00020 0.00022 -0.00781 0.00356 87 4ZZ 0.00003 -0.00001 -0.00007 -0.00941 0.00385 88 4XY 0.00003 0.00009 -0.00012 -0.00003 0.00052 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 B 1S 0.00000 0.00000 0.00001 0.31959 0.88510 92 2S 0.00012 0.00012 0.00018 0.01831 0.05045 93 2PX 0.00041 -0.00024 -0.00011 0.00008 0.00000 94 2PY -0.00016 -0.00018 -0.00024 -0.00107 -0.00177 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00039 -0.00046 -0.00040 -0.00191 -0.00962 97 3PX -0.00031 0.00018 0.00009 0.00062 -0.00041 98 3PY 0.00009 0.00014 0.00004 -0.00536 -0.00026 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00017 0.00017 0.00020 -0.00273 -0.00756 101 4YY 0.00003 0.00005 0.00006 -0.00218 -0.00803 102 4ZZ -0.00004 -0.00005 -0.00005 -0.00326 -0.00913 103 4XY -0.00019 0.00012 0.00006 0.00020 -0.00018 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 0.00000 0.00001 0.21710 0.25574 107 2S 0.00013 -0.00008 0.00019 0.01247 0.01462 108 2PX 0.00003 0.00022 -0.00030 -0.00077 -0.00068 109 2PY 0.00043 0.00015 -0.00001 0.00047 0.00025 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00041 0.00037 -0.00047 -0.00067 -0.00205 112 3PX -0.00005 -0.00020 0.00011 -0.00487 -0.00264 113 3PY -0.00031 -0.00010 0.00007 0.00308 0.00047 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00006 -0.00014 0.00015 -0.00121 -0.00231 116 4YY 0.00028 -0.00003 0.00013 -0.00183 -0.00185 117 4ZZ -0.00004 0.00004 -0.00005 -0.00220 -0.00262 118 4XY -0.00004 -0.00011 0.00012 -0.00021 -0.00031 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -6.74678 -0.88852 -0.83513 -0.83512 -0.55133 1 1 H 1S -0.00006 0.07131 -0.10877 -0.07993 -0.15888 2 2S 0.00024 0.00672 -0.02264 -0.01664 -0.08546 3 3PX 0.00013 -0.00804 0.01180 0.00869 0.00710 4 3PY -0.00050 -0.00495 0.00729 0.00533 0.00438 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00018 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3PY 0.00149 30 3PZ 0.00052 31 7 N 1S 1.99164 32 2S 0.77182 33 2PX 0.88737 34 2PY 0.80685 35 2PZ 0.86380 36 3S 0.79859 37 3PX 0.33530 38 3PY 0.35000 39 3PZ 0.68628 40 4XX -0.00296 41 4YY -0.00372 42 4ZZ -0.01870 43 4XY 0.00304 44 4XZ 0.00113 45 4YZ 0.00056 46 8 N 1S 1.99164 47 2S 0.77181 48 2PX 0.82499 49 2PY 0.86924 50 2PZ 0.86381 51 3S 0.79860 52 3PX 0.34666 53 3PY 0.33863 54 3PZ 0.68626 55 4XX -0.00532 56 4YY -0.00490 57 4ZZ -0.01870 58 4XY 0.00658 59 4XZ 0.00069 60 4YZ 0.00100 61 9 N 1S 1.99164 62 2S 0.77181 63 2PX 0.82896 64 2PY 0.86526 65 2PZ 0.86380 66 3S 0.79861 67 3PX 0.34597 68 3PY 0.33936 69 3PZ 0.68627 70 4XX -0.00553 71 4YY -0.00519 72 4ZZ -0.01870 73 4XY 0.00708 74 4XZ 0.00071 75 4YZ 0.00097 76 10 B 1S 1.99177 77 2S 0.54679 78 2PX 0.63333 79 2PY 0.61247 80 2PZ 0.25163 81 3S 0.24548 82 3PX 0.09713 83 3PY 0.06126 84 3PZ 0.16726 85 4XX 0.02624 86 4YY 0.02921 87 4ZZ -0.02133 88 4XY 0.02957 89 4XZ 0.00847 90 4YZ 0.01334 91 11 B 1S 1.99177 92 2S 0.54677 93 2PX 0.59978 94 2PY 0.64602 95 2PZ 0.25162 96 3S 0.24551 97 3PX 0.03939 98 3PY 0.11906 99 3PZ 0.16733 100 4XX 0.02928 101 4YY 0.02268 102 4ZZ -0.02133 103 4XY 0.03305 104 4XZ 0.01631 105 4YZ 0.00550 106 12 B 1S 1.99177 107 2S 0.54679 108 2PX 0.63560 109 2PY 0.61021 110 2PZ 0.25164 111 3S 0.24547 112 3PX 0.10110 113 3PY 0.05731 114 3PZ 0.16727 115 4XX 0.02569 116 4YY 0.02931 117 4ZZ -0.02133 118 4XY 0.03001 119 4XZ 0.00794 120 4YZ 0.01387 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455270 -0.003446 -0.000107 0.000008 -0.000108 -0.003445 2 H -0.003446 0.779587 -0.003446 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003446 0.455293 -0.003443 -0.000108 0.000008 4 H 0.000008 -0.000098 -0.003443 0.779555 -0.003445 -0.000098 5 H -0.000108 0.000008 -0.000108 -0.003445 0.455301 -0.003445 6 H -0.003445 -0.000098 0.000008 -0.000098 -0.003445 0.779585 7 N 0.002243 -0.000062 0.002242 -0.037317 0.356193 -0.037331 8 N 0.002242 -0.037335 0.356197 -0.037331 0.002242 -0.000062 9 N 0.356206 -0.037336 0.002241 -0.000062 0.002242 -0.037323 10 B 0.000831 0.002907 -0.030037 0.383123 -0.030044 0.002908 11 B -0.030036 0.383129 -0.030052 0.002907 0.000833 0.002906 12 B -0.030045 0.002908 0.000832 0.002907 -0.030047 0.383118 7 8 9 10 11 12 1 H 0.002243 0.002242 0.356206 0.000831 -0.030036 -0.030045 2 H -0.000062 -0.037335 -0.037336 0.002907 0.383129 0.002908 3 H 0.002242 0.356197 0.002241 -0.030037 -0.030052 0.000832 4 H -0.037317 -0.037331 -0.000062 0.383123 0.002907 0.002907 5 H 0.356193 0.002242 0.002242 -0.030044 0.000833 -0.030047 6 H -0.037331 -0.000062 -0.037323 0.002908 0.002906 0.383118 7 N 6.334981 -0.026636 -0.026659 0.460201 -0.017046 0.460188 8 N -0.026636 6.334996 -0.026637 0.460146 0.460208 -0.017040 9 N -0.026659 -0.026637 6.335002 -0.017026 0.460186 0.460193 10 B 0.460201 0.460146 -0.017026 3.477636 -0.009018 -0.009030 11 B -0.017046 0.460208 0.460186 -0.009018 3.477730 -0.009012 12 B 0.460188 -0.017040 0.460193 -0.009030 -0.009012 3.477683 Mulliken atomic charges: 1 1 H 0.250387 2 H -0.086718 3 H 0.250380 4 H -0.086704 5 H 0.250379 6 H -0.086723 7 N -0.470995 8 N -0.470991 9 N -0.471027 10 B 0.307402 11 B 0.307265 12 B 0.307346 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220617 8 N -0.220612 9 N -0.220640 10 B 0.220698 11 B 0.220548 12 B 0.220623 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 476.2529 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2420 YY= -33.2441 ZZ= -36.8213 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1938 YY= 1.1917 ZZ= -2.3855 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2327 YYY= -14.3371 ZZZ= 0.0000 XYY= 1.2327 XXY= 14.3385 XXZ= -0.0001 XZZ= -0.0002 YZZ= -0.0003 YYZ= -0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8716 YYYY= -303.8526 ZZZZ= -36.6051 XXXY= 0.0030 XXXZ= -0.0005 YYYX= -0.0016 YYYZ= 0.0008 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -101.2849 XXZZ= -61.7557 YYZZ= -61.7510 XXYZ= 0.0002 YYXZ= -0.0002 ZZXY= 0.0001 N-N= 1.977452911981D+02 E-N=-9.594932173600D+02 KE= 2.403800879054D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.315461 21.954823 2 O -14.315458 21.954829 3 O -14.315456 21.954770 4 O -6.746795 10.796152 5 O -6.746785 10.795271 6 O -6.746779 10.795071 7 O -0.888520 1.824992 8 O -0.835134 1.979210 9 O -0.835125 1.979208 10 O -0.551331 1.276499 11 O -0.524558 1.473073 12 O -0.524540 1.473061 13 O -0.434021 1.481269 14 O -0.433996 1.481361 15 O -0.431977 1.596576 16 O -0.386495 0.902898 17 O -0.361302 1.143104 18 O -0.319961 1.188472 19 O -0.319935 1.188509 20 O -0.275909 1.475451 21 O -0.275902 1.475444 22 V 0.024212 1.052930 23 V 0.024227 1.052950 24 V 0.089537 1.039952 25 V 0.118249 1.085562 26 V 0.118253 1.085564 27 V 0.124965 1.392497 28 V 0.169036 1.091868 29 V 0.196437 1.111786 30 V 0.196449 1.111720 31 V 0.242526 0.752732 32 V 0.271833 1.069748 33 V 0.271844 1.069771 34 V 0.287020 1.027208 35 V 0.345599 1.607739 36 V 0.345632 1.607880 37 V 0.421069 1.588723 38 V 0.454954 1.253575 39 V 0.454964 1.253628 40 V 0.479093 1.517058 41 V 0.479134 1.516999 42 V 0.500828 1.391348 43 V 0.553023 2.133027 44 V 0.553063 2.133164 45 V 0.636766 3.007643 46 V 0.670109 2.913807 47 V 0.763892 2.073273 48 V 0.763947 2.073313 49 V 0.790177 2.857767 50 V 0.790203 2.857742 51 V 0.838042 2.552517 52 V 0.838049 2.552477 53 V 0.874276 1.928388 54 V 0.880281 2.876426 55 V 0.885015 2.845271 56 V 0.889128 2.602126 57 V 0.889142 2.602112 58 V 1.020900 2.261571 59 V 1.072190 2.406962 60 V 1.072218 2.407072 61 V 1.093475 2.039160 62 V 1.110885 2.632581 63 V 1.129020 2.032549 64 V 1.209561 2.101107 65 V 1.209605 2.101139 66 V 1.247101 2.312994 67 V 1.247128 2.313175 68 V 1.308528 2.291379 69 V 1.308560 2.291394 70 V 1.310343 2.176771 71 V 1.421668 2.745396 72 V 1.421762 2.745501 73 V 1.498531 2.514583 74 V 1.662691 3.325431 75 V 1.744718 3.159549 76 V 1.744727 3.159602 77 V 1.802665 3.023593 78 V 1.802684 3.023710 79 V 1.847935 2.817961 80 V 1.847983 2.818021 81 V 1.913981 2.886425 82 V 1.932796 3.310369 83 V 1.932859 3.310472 84 V 1.989148 3.270458 85 V 2.148687 3.311180 86 V 2.148752 3.311235 87 V 2.299234 3.603904 88 V 2.325194 3.124133 89 V 2.330752 3.548025 90 V 2.330761 3.548054 91 V 2.347350 3.141288 92 V 2.347358 3.141277 93 V 2.356633 3.796511 94 V 2.376929 3.711670 95 V 2.376951 3.711676 96 V 2.441158 3.419842 97 V 2.472457 3.627365 98 V 2.496139 3.784188 99 V 2.496221 3.783993 100 V 2.598402 3.553941 101 V 2.598410 3.553963 102 V 2.711242 4.140377 103 V 2.711257 4.140409 104 V 2.735321 3.729372 105 V 2.900575 4.501575 106 V 2.900612 4.501719 107 V 2.901361 4.660919 108 V 3.113370 4.564090 109 V 3.148284 4.609333 110 V 3.148305 4.609323 111 V 3.152460 5.005891 112 V 3.442237 5.692679 113 V 3.442272 5.692771 114 V 3.565770 6.697372 115 V 3.629109 7.638120 116 V 3.629142 7.638131 117 V 4.020353 7.867539 118 V 4.166192 9.795161 119 V 4.166238 9.795100 120 V 4.313088 8.870522 Total kinetic energy from orbitals= 2.403800879054D+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: Title Card Required 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) 0.56573 0.16533 2 H 1 S Ryd( 2S) 0.00101 0.62895 3 H 1 px Ryd( 2p) 0.00048 2.93266 4 H 1 py Ryd( 2p) 0.00040 2.67085 5 H 1 pz Ryd( 2p) 0.00039 2.26813 6 H 2 S Val( 1S) 1.07586 0.01004 7 H 2 S Ryd( 2S) 0.00025 0.73746 8 H 2 px Ryd( 2p) 0.00001 2.39999 9 H 2 py Ryd( 2p) 0.00042 2.96287 10 H 2 pz Ryd( 2p) 0.00001 2.22603 11 H 3 S Val( 1S) 0.56574 0.16533 12 H 3 S Ryd( 2S) 0.00101 0.62895 13 H 3 px Ryd( 2p) 0.00049 2.96146 14 H 3 py Ryd( 2p) 0.00039 2.64209 15 H 3 pz Ryd( 2p) 0.00039 2.26813 16 H 4 S Val( 1S) 1.07585 0.01002 17 H 4 S Ryd( 2S) 0.00025 0.73746 18 H 4 px Ryd( 2p) 0.00031 2.80820 19 H 4 py Ryd( 2p) 0.00012 2.55463 20 H 4 pz Ryd( 2p) 0.00001 2.22601 21 H 5 S Val( 1S) 0.56575 0.16533 22 H 5 S Ryd( 2S) 0.00101 0.62898 23 H 5 px Ryd( 2p) 0.00035 2.51119 24 H 5 py Ryd( 2p) 0.00053 3.09241 25 H 5 pz Ryd( 2p) 0.00039 2.26814 26 H 6 S Val( 1S) 1.07586 0.01002 27 H 6 S Ryd( 2S) 0.00025 0.73747 28 H 6 px Ryd( 2p) 0.00033 2.83605 29 H 6 py Ryd( 2p) 0.00010 2.52680 30 H 6 pz Ryd( 2p) 0.00001 2.22602 31 N 7 S Cor( 1S) 1.99943 -14.13063 32 N 7 S Val( 2S) 1.38324 -0.58956 33 N 7 S Ryd( 3S) 0.00034 1.59051 34 N 7 S Ryd( 4S) 0.00002 3.78977 35 N 7 px Val( 2p) 1.60162 -0.28161 36 N 7 px Ryd( 3p) 0.00094 1.15467 37 N 7 py Val( 2p) 1.48628 -0.22336 38 N 7 py Ryd( 3p) 0.00238 1.28095 39 N 7 pz Val( 2p) 1.62705 -0.22312 40 N 7 pz Ryd( 3p) 0.00005 0.82008 41 N 7 dxy Ryd( 3d) 0.00014 2.54223 42 N 7 dxz Ryd( 3d) 0.00004 1.98329 43 N 7 dyz Ryd( 3d) 0.00007 1.94401 44 N 7 dx2y2 Ryd( 3d) 0.00039 2.73097 45 N 7 dz2 Ryd( 3d) 0.00040 2.36137 46 N 8 S Cor( 1S) 1.99943 -14.13062 47 N 8 S Val( 2S) 1.38323 -0.58957 48 N 8 S Ryd( 3S) 0.00034 1.59061 49 N 8 S Ryd( 4S) 0.00002 3.78964 50 N 8 px Val( 2p) 1.51227 -0.23649 51 N 8 px Ryd( 3p) 0.00205 1.25246 52 N 8 py Val( 2p) 1.57564 -0.26848 53 N 8 py Ryd( 3p) 0.00126 1.18310 54 N 8 pz Val( 2p) 1.62704 -0.22312 55 N 8 pz Ryd( 3p) 0.00005 0.82006 56 N 8 dxy Ryd( 3d) 0.00032 2.67442 57 N 8 dxz Ryd( 3d) 0.00006 1.95288 58 N 8 dyz Ryd( 3d) 0.00005 1.97443 59 N 8 dx2y2 Ryd( 3d) 0.00022 2.59877 60 N 8 dz2 Ryd( 3d) 0.00040 2.36140 61 N 9 S Cor( 1S) 1.99943 -14.13063 62 N 9 S Val( 2S) 1.38323 -0.58956 63 N 9 S Ryd( 3S) 0.00034 1.59066 64 N 9 S Ryd( 4S) 0.00002 3.78961 65 N 9 px Val( 2p) 1.51798 -0.23938 66 N 9 px Ryd( 3p) 0.00198 1.24623 67 N 9 py Val( 2p) 1.56993 -0.26560 68 N 9 py Ryd( 3p) 0.00134 1.18932 69 N 9 pz Val( 2p) 1.62704 -0.22312 70 N 9 pz Ryd( 3p) 0.00005 0.82006 71 N 9 dxy Ryd( 3d) 0.00034 2.69312 72 N 9 dxz Ryd( 3d) 0.00006 1.95482 73 N 9 dyz Ryd( 3d) 0.00005 1.97250 74 N 9 dx2y2 Ryd( 3d) 0.00019 2.58006 75 N 9 dz2 Ryd( 3d) 0.00040 2.36139 76 B 10 S Cor( 1S) 1.99917 -6.65183 77 B 10 S Val( 2S) 0.62941 0.07002 78 B 10 S Ryd( 3S) 0.00092 0.77007 79 B 10 S Ryd( 4S) 0.00018 3.14043 80 B 10 px Val( 2p) 0.68276 0.19744 81 B 10 px Ryd( 3p) 0.00369 0.57433 82 B 10 py Val( 2p) 0.55634 0.19379 83 B 10 py Ryd( 3p) 0.00441 0.49674 84 B 10 pz Val( 2p) 0.37014 0.01427 85 B 10 pz Ryd( 3p) 0.00048 0.44325 86 B 10 dxy Ryd( 3d) 0.00147 2.21115 87 B 10 dxz Ryd( 3d) 0.00073 1.52773 88 B 10 dyz Ryd( 3d) 0.00101 1.55995 89 B 10 dx2y2 Ryd( 3d) 0.00180 2.07569 90 B 10 dz2 Ryd( 3d) 0.00050 1.90436 91 B 11 S Cor( 1S) 1.99917 -6.65182 92 B 11 S Val( 2S) 0.62938 0.07003 93 B 11 S Ryd( 3S) 0.00092 0.77012 94 B 11 S Ryd( 4S) 0.00018 3.14033 95 B 11 px Val( 2p) 0.47923 0.19162 96 B 11 px Ryd( 3p) 0.00486 0.44936 97 B 11 py Val( 2p) 0.75989 0.19962 98 B 11 py Ryd( 3p) 0.00325 0.62162 99 B 11 pz Val( 2p) 0.37019 0.01426 100 B 11 pz Ryd( 3p) 0.00048 0.44319 101 B 11 dxy Ryd( 3d) 0.00190 2.03041 102 B 11 dxz Ryd( 3d) 0.00117 1.57969 103 B 11 dyz Ryd( 3d) 0.00057 1.50801 104 B 11 dx2y2 Ryd( 3d) 0.00137 2.25650 105 B 11 dz2 Ryd( 3d) 0.00050 1.90433 106 B 12 S Cor( 1S) 1.99917 -6.65181 107 B 12 S Val( 2S) 0.62938 0.07005 108 B 12 S Ryd( 3S) 0.00092 0.77028 109 B 12 S Ryd( 4S) 0.00018 3.14016 110 B 12 px Val( 2p) 0.69665 0.19783 111 B 12 px Ryd( 3p) 0.00361 0.58284 112 B 12 py Val( 2p) 0.54246 0.19344 113 B 12 py Ryd( 3p) 0.00449 0.48820 114 B 12 pz Val( 2p) 0.37017 0.01428 115 B 12 pz Ryd( 3p) 0.00048 0.44325 116 B 12 dxy Ryd( 3d) 0.00153 2.18881 117 B 12 dxz Ryd( 3d) 0.00070 1.52418 118 B 12 dyz Ryd( 3d) 0.00104 1.56355 119 B 12 dx2y2 Ryd( 3d) 0.00174 2.09815 120 B 12 dz2 Ryd( 3d) 0.00050 1.90439 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43199 0.00000 0.56573 0.00228 0.56801 H 2 -0.07655 0.00000 1.07586 0.00069 1.07655 H 3 0.43198 0.00000 0.56574 0.00228 0.56802 H 4 -0.07654 0.00000 1.07585 0.00069 1.07654 H 5 0.43197 0.00000 0.56575 0.00228 0.56803 H 6 -0.07655 0.00000 1.07586 0.00069 1.07655 N 7 -1.10239 1.99943 6.09818 0.00478 8.10239 N 8 -1.10238 1.99943 6.09818 0.00478 8.10238 N 9 -1.10239 1.99943 6.09818 0.00478 8.10239 B 10 0.74697 1.99917 2.23865 0.01520 4.25303 B 11 0.74693 1.99917 2.23869 0.01520 4.25307 B 12 0.74696 1.99917 2.23867 0.01520 4.25304 ======================================================================= * Total * 0.00000 11.99579 29.93532 0.06888 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93532 ( 99.7844% of 30) Natural Minimal Basis 41.93112 ( 99.8360% of 42) Natural Rydberg Basis 0.06888 ( 0.1640% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.57) H 2 1S( 1.08) H 3 1S( 0.57) H 4 1S( 1.08) H 5 1S( 0.57) H 6 1S( 1.08) N 7 [core]2S( 1.38)2p( 4.71) N 8 [core]2S( 1.38)2p( 4.71) N 9 [core]2S( 1.38)2p( 4.71) B 10 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 11 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 12 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 40.69824 1.30176 6 12 0 3 3 3 0.03 2(2) 1.90 40.69824 1.30176 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 29.28396 ( 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. (1.98495) BD ( 1) H 1 - N 9 ( 28.08%) 0.5299* H 1 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0251 -0.0155 0.0000 ( 71.92%) 0.8481* N 9 s( 22.83%)p 3.38( 77.14%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7477 0.0111 0.4607 0.0069 0.0000 0.0000 0.0109 0.0000 0.0000 0.0055 -0.0119 2. (1.98670) BD ( 1) H 2 - B 11 ( 54.03%) 0.7351* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0005 -0.0192 0.0000 ( 45.97%) 0.6780* B 11 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.0226 0.0008 0.7896 -0.0269 0.0000 0.0000 -0.0013 0.0000 0.0000 -0.0236 -0.0098 3. (1.98495) BD ( 1) H 3 - N 8 ( 28.08%) 0.5299* H 3 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0260 0.0140 0.0000 ( 71.92%) 0.8481* N 8 s( 22.83%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.7728 0.0115 -0.4172 -0.0062 0.0000 0.0000 0.0102 0.0000 0.0000 -0.0067 0.0119 4. (1.98670) BD ( 1) H 4 - B 10 ( 54.03%) 0.7351* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0163 0.0101 0.0000 ( 45.97%) 0.6780* B 10 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.6724 0.0229 -0.4143 0.0141 0.0000 0.0000 0.0211 0.0000 0.0000 0.0106 -0.0098 5. (1.98495) BD ( 1) H 5 - N 7 ( 28.08%) 0.5299* H 5 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0008 -0.0295 0.0000 ( 71.92%) 0.8481* N 7 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 -0.0251 -0.0004 0.8779 0.0131 0.0000 0.0000 0.0007 0.0000 0.0000 0.0122 0.0119 6. (1.98670) BD ( 1) H 6 - B 12 ( 54.03%) 0.7351* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0169 0.0091 0.0000 ( 45.97%) 0.6780* B 12 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.6950 -0.0237 -0.3753 0.0128 0.0000 0.0000 -0.0197 0.0000 0.0000 0.0129 -0.0098 7. (1.98438) BD ( 1) N 7 - B 10 ( 76.47%) 0.8745* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7165 -0.0006 -0.3175 0.0159 0.0000 0.0000 0.0054 0.0000 0.0000 -0.0047 0.0085 ( 23.53%) 0.4851* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7369 -0.0228 0.3723 0.0531 0.0000 0.0000 0.0344 0.0000 0.0000 -0.0294 0.0206 8. (1.82090) BD ( 2) N 7 - B 10 ( 88.21%) 0.9392* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0006 0.0046 0.0000 0.0000 ( 11.79%) 0.3433* B 10 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0579 -0.0204 0.0000 0.0000 9. (1.98438) BD ( 1) N 7 - B 12 ( 76.47%) 0.8745* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6971 0.0003 0.3580 -0.0159 0.0000 0.0000 0.0060 0.0000 0.0000 0.0041 -0.0085 ( 23.53%) 0.4851* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7145 -0.0197 -0.4138 -0.0544 0.0000 0.0000 0.0375 0.0000 0.0000 0.0252 -0.0206 10. (1.98438) BD ( 1) N 8 - B 10 ( 76.47%) 0.8745* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.0386 0.0140 0.7827 -0.0077 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0072 0.0085 ( 23.53%) 0.4851* B 10 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0012 0.0372 -0.8257 -0.0443 0.0000 0.0000 -0.0031 0.0000 0.0000 0.0451 0.0206 11. (1.98438) BD ( 1) N 8 - B 11 ( 76.47%) 0.8745* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6332 -0.0140 0.4617 0.0075 0.0000 0.0000 0.0068 0.0000 0.0000 0.0024 -0.0085 ( 23.53%) 0.4851* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.6909 -0.0574 -0.4520 0.0068 0.0000 0.0000 0.0426 0.0000 0.0000 0.0151 -0.0206 12. (1.82092) BD ( 2) N 8 - B 11 ( 88.21%) 0.9392* N 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0043 -0.0017 0.0000 0.0000 ( 11.79%) 0.3433* B 11 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0466 -0.0400 0.0000 0.0000 13. (1.98438) BD ( 1) N 9 - B 11 ( 76.47%) 0.8745* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.6586 0.0136 0.4247 0.0083 0.0000 0.0000 -0.0065 0.0000 0.0000 0.0031 -0.0085 ( 23.53%) 0.4851* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.7156 0.0569 -0.4118 0.0101 0.0000 0.0000 -0.0406 0.0000 0.0000 0.0199 -0.0206 14. (1.98438) BD ( 1) N 9 - B 12 ( 76.47%) 0.8745* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.0833 -0.0135 0.7792 -0.0084 0.0000 0.0000 0.0013 0.0000 0.0000 0.0071 0.0085 ( 23.53%) 0.4851* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0460 -0.0346 -0.8244 -0.0463 0.0000 0.0000 0.0082 0.0000 0.0000 0.0445 0.0206 15. (1.82090) BD ( 2) N 9 - B 12 ( 88.21%) 0.9392* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0037 -0.0028 0.0000 0.0000 ( 11.79%) 0.3433* B 12 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0113 0.0604 0.0000 0.0000 16. (1.99943) CR ( 1) N 7 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 17. (1.99943) CR ( 1) N 8 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 18. (1.99943) CR ( 1) N 9 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 19. (1.99917) CR ( 1) B 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99917) CR ( 1) B 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99917) CR ( 1) B 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00102) RY*( 1) H 1 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1017 0.0628 0.0000 23. (0.00039) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 24. (0.00035) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.5246 -0.8514 0.0000 25. (0.00001) RY*( 4) H 1 s( 1.52%)p64.90( 98.48%) 26. (0.00026) RY*( 1) H 2 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0010 0.0348 0.0000 27. (0.00001) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 28. (0.00001) RY*( 3) H 2 s( 0.16%)p99.99( 99.84%) 29. (0.00001) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 30. (0.00102) RY*( 1) H 3 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1053 0.0567 0.0000 31. (0.00039) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 32. (0.00035) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.4751 0.8799 0.0000 33. (0.00001) RY*( 4) H 3 s( 1.52%)p64.92( 98.48%) 34. (0.00026) RY*( 1) H 4 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0296 -0.0183 0.0000 35. (0.00001) RY*( 2) H 4 s( 0.11%)p99.99( 99.89%) 36. (0.00001) RY*( 3) H 4 s( 0.04%)p99.99( 99.96%) 37. (0.00001) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 38. (0.00102) RY*( 1) H 5 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0033 -0.1195 0.0000 39. (0.00039) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 40. (0.00035) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.9996 0.0286 0.0000 41. (0.00001) RY*( 4) H 5 s( 1.52%)p64.95( 98.48%) 42. (0.00026) RY*( 1) H 6 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0306 -0.0165 0.0000 43. (0.00001) RY*( 2) H 6 s( 0.12%)p99.99( 99.88%) 44. (0.00001) RY*( 3) H 6 s( 0.04%)p99.99( 99.96%) 45. (0.00001) RY*( 4) H 6 s( 0.00%)p 1.00(100.00%) 46. (0.00156) RY*( 1) N 7 s( 0.72%)p99.99( 92.49%)d 9.46( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0001 0.0279 -0.0039 -0.9613 0.0000 0.0000 0.0148 0.0000 0.0000 0.2602 -0.0002 47. (0.00095) RY*( 2) N 7 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0010 0.9948 0.0000 0.0289 0.0000 0.0000 -0.0977 0.0000 0.0000 0.0054 0.0000 48. (0.00010) RY*( 3) N 7 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1932 0.0001 0.0009 -0.0050 -0.0341 0.0000 0.0000 -0.0214 0.0000 0.0000 -0.3787 -0.2088 49. (0.00009) RY*( 4) N 7 s( 0.00%)p 1.00( 58.01%)d 0.72( 41.99%) 50. (0.00004) RY*( 5) N 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00003) RY*( 6) N 7 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 52. (0.00002) RY*( 7) N 7 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.23%) 53. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 41.98%)d 1.38( 58.02%) 54. (0.00001) RY*( 9) N 7 s( 13.23%)p 0.54( 7.21%)d 6.01( 79.56%) 55. (0.00001) RY*(10) N 7 s( 5.33%)p 0.01( 0.04%)d17.77( 94.64%) 56. (0.00156) RY*( 1) N 8 s( 0.72%)p99.99( 92.49%)d 9.48( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 -0.0034 -0.8463 0.0019 0.4569 0.0000 0.0000 0.2179 0.0000 0.0000 -0.1430 -0.0002 57. (0.00095) RY*( 2) N 8 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0001 0.0000 -0.0004 -0.4728 -0.0008 -0.8757 0.0000 0.0000 0.0537 0.0000 0.0000 0.0818 0.0000 58. (0.00010) RY*( 3) N 8 s( 81.16%)p 0.00( 0.12%)d 0.23( 18.73%) 0.0000 -0.0044 0.8799 0.1932 -0.0044 -0.0300 0.0024 0.0163 0.0000 0.0000 -0.3172 0.0000 0.0000 0.2078 -0.2086 59. (0.00009) RY*( 4) N 8 s( 0.00%)p 1.00( 58.07%)d 0.72( 41.93%) 60. (0.00004) RY*( 5) N 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 61. (0.00003) RY*( 6) N 8 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 62. (0.00002) RY*( 7) N 8 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 63. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 41.93%)d 1.39( 58.07%) 64. (0.00001) RY*( 9) N 8 s( 13.26%)p 0.54( 7.22%)d 6.00( 79.52%) 65. (0.00001) RY*(10) N 8 s( 5.27%)p 0.01( 0.03%)d17.97( 94.70%) 66. (0.00156) RY*( 1) N 9 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 0.0033 0.8186 0.0020 0.5047 0.0000 0.0000 -0.2328 0.0000 0.0000 -0.1172 -0.0002 67. (0.00095) RY*( 2) N 9 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 -0.0001 0.0000 -0.0005 -0.5222 0.0008 0.8472 0.0000 0.0000 0.0441 0.0000 0.0000 -0.0873 0.0000 68. (0.00010) RY*( 3) N 9 s( 81.16%)p 0.00( 0.12%)d 0.23( 18.72%) 0.0000 -0.0044 0.8800 0.1930 0.0043 0.0290 0.0026 0.0179 0.0000 0.0000 0.3385 0.0000 0.0000 0.1707 -0.2086 69. (0.00009) RY*( 4) N 9 s( 0.00%)p 1.00( 58.06%)d 0.72( 41.94%) 70. (0.00004) RY*( 5) N 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 71. (0.00003) RY*( 6) N 9 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 72. (0.00002) RY*( 7) N 9 s( 99.68%)p 0.00( 0.11%)d 0.00( 0.22%) 73. (0.00000) RY*( 8) N 9 s( 0.00%)p 1.00( 41.94%)d 1.38( 58.06%) 74. (0.00001) RY*( 9) N 9 s( 13.27%)p 0.54( 7.22%)d 5.99( 79.51%) 75. (0.00001) RY*(10) N 9 s( 5.26%)p 0.01( 0.03%)d18.02( 94.71%) 76. (0.00332) RY*( 1) B 10 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 0.0343 0.7614 0.0212 0.4688 0.0000 0.0000 0.3950 0.0000 0.0000 0.1988 -0.0479 77. (0.00272) RY*( 2) B 10 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0429 -0.5225 -0.0697 0.8486 0.0000 0.0000 0.0061 0.0000 0.0000 -0.0119 0.0000 78. (0.00202) RY*( 3) B 10 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0155 0.0000 -0.5318 0.8454 0.0000 0.0000 79. (0.00072) RY*( 4) B 10 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0253 -0.1458 0.0156 -0.0898 0.0000 0.0000 0.2847 0.0000 0.0000 0.1436 0.0306 80. (0.00042) RY*( 5) B 10 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0002 -0.0001 0.0302 0.0095 -0.0491 -0.0155 0.0000 0.0000 0.4489 0.0000 0.0000 -0.8916 0.0000 81. (0.00021) RY*( 6) B 10 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1352 0.9213 -0.0066 0.1153 -0.0040 0.0711 0.0000 0.0000 -0.3020 0.0000 0.0000 -0.1521 0.0136 82. (0.00012) RY*( 7) B 10 s( 0.00%)p 1.00( 63.26%)d 0.58( 36.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7954 0.0000 0.5064 0.3330 0.0000 0.0000 83. (0.00000) RY*( 8) B 10 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.70%) 84. (0.00000) RY*( 9) B 10 s( 0.00%)p 1.00( 36.86%)d 1.71( 63.14%) 85. (0.00001) RY*(10) B 10 s( 0.19%)p 1.21( 0.22%)d99.99( 99.59%) 86. (0.00332) RY*( 1) B 11 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0300 0.0012 0.0253 -0.0403 -0.8938 0.0000 0.0000 -0.0252 0.0000 0.0000 -0.4415 -0.0480 87. (0.00272) RY*( 2) B 11 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0818 0.9962 -0.0024 0.0282 0.0000 0.0000 -0.0134 0.0000 0.0000 0.0006 0.0000 88. (0.00202) RY*( 3) B 11 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0163 0.0000 0.9980 0.0379 0.0000 0.0000 89. (0.00072) RY*( 4) B 11 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0055 0.0008 -0.0049 -0.0297 0.1712 0.0000 0.0000 -0.0183 0.0000 0.0000 -0.3183 0.0306 90. (0.00042) RY*( 5) B 11 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0001 0.0001 0.0576 0.0182 0.0016 0.0006 0.0000 0.0000 0.9965 0.0000 0.0000 -0.0571 0.0001 91. (0.00021) RY*( 6) B 11 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9213 -0.0002 0.0039 0.0077 -0.1353 0.0000 0.0001 0.0192 0.0000 -0.0001 0.3376 0.0136 92. (0.00012) RY*( 7) B 11 s( 0.00%)p 1.00( 63.25%)d 0.58( 36.75%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0026 -0.7953 0.0000 -0.0358 0.6051 0.0000 0.0000 93. (0.00000) RY*( 8) B 11 s( 0.00%)p 1.00( 36.87%)d 1.71( 63.13%) 94. (0.00000) RY*( 9) B 11 s( 26.31%)p 0.57( 14.96%)d 2.23( 58.74%) 95. (0.00001) RY*(10) B 11 s( 0.18%)p 1.47( 0.26%)d99.99( 99.56%) 96. (0.00332) RY*( 1) B 12 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0300 -0.0355 -0.7868 0.0192 0.4247 0.0000 0.0000 -0.3697 0.0000 0.0000 0.2426 -0.0479 97. (0.00272) RY*( 2) B 12 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 -0.0001 0.0000 -0.0389 0.4734 -0.0720 0.8769 0.0000 0.0000 -0.0073 0.0000 -0.0001 -0.0113 0.0000 98. (0.00202) RY*( 3) B 12 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0476 0.0167 0.0000 0.4662 0.8833 0.0000 0.0000 99. (0.00072) RY*( 4) B 12 s( 86.71%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0055 -0.0262 0.1508 0.0141 -0.0813 0.0000 0.0000 -0.2667 0.0000 0.0000 0.1748 0.0306 100. (0.00042) RY*( 5) B 12 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0002 0.0001 0.0274 0.0086 0.0507 0.0160 0.0000 0.0000 0.5477 0.0000 0.0000 0.8345 0.0001 101. (0.00021) RY*( 6) B 12 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9214 0.0068 -0.1191 -0.0037 0.0643 0.0000 -0.0001 0.2826 0.0000 0.0000 -0.1856 0.0136 102. (0.00012) RY*( 7) B 12 s( 0.00%)p 1.00( 63.27%)d 0.58( 36.73%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0025 0.7954 0.0000 -0.5420 0.2712 0.0000 0.0000 103. (0.00000) RY*( 8) B 12 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 104. (0.00000) RY*( 9) B 12 s( 0.00%)p 1.00( 36.85%)d 1.71( 63.15%) 105. (0.00001) RY*(10) B 12 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 106. (0.01234) BD*( 1) H 1 - N 9 ( 71.92%) 0.8481* H 1 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0251 -0.0155 0.0000 ( 28.08%) -0.5299* N 9 s( 22.83%)p 3.38( 77.14%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7477 0.0111 0.4607 0.0069 0.0000 0.0000 0.0109 0.0000 0.0000 0.0055 -0.0119 107. (0.00614) BD*( 1) H 2 - B 11 ( 45.97%) 0.6780* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0005 0.0192 0.0000 ( 54.03%) -0.7351* B 11 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.0226 -0.0008 -0.7896 0.0269 0.0000 0.0000 0.0013 0.0000 0.0000 0.0236 0.0098 108. (0.01234) BD*( 1) H 3 - N 8 ( 71.92%) 0.8481* H 3 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0260 0.0140 0.0000 ( 28.08%) -0.5299* N 8 s( 22.83%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.7728 0.0115 -0.4172 -0.0062 0.0000 0.0000 0.0102 0.0000 0.0000 -0.0067 0.0119 109. (0.00614) BD*( 1) H 4 - B 10 ( 45.97%) 0.6780* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0163 -0.0101 0.0000 ( 54.03%) -0.7351* B 10 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.6724 -0.0229 0.4143 -0.0141 0.0000 0.0000 -0.0211 0.0000 0.0000 -0.0106 0.0098 110. (0.01234) BD*( 1) H 5 - N 7 ( 71.92%) 0.8481* H 5 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0008 -0.0295 0.0000 ( 28.08%) -0.5299* N 7 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 -0.0251 -0.0004 0.8779 0.0131 0.0000 0.0000 0.0007 0.0000 0.0000 0.0122 0.0119 111. (0.00614) BD*( 1) H 6 - B 12 ( 45.97%) 0.6780* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0169 -0.0091 0.0000 ( 54.03%) -0.7351* B 12 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.6950 0.0237 0.3753 -0.0128 0.0000 0.0000 0.0197 0.0000 0.0000 -0.0129 0.0098 112. (0.01539) BD*( 1) N 7 - B 10 ( 23.53%) 0.4851* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.7165 0.0006 0.3175 -0.0159 0.0000 0.0000 -0.0054 0.0000 0.0000 0.0047 -0.0085 ( 76.47%) -0.8745* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.7369 0.0228 -0.3723 -0.0531 0.0000 0.0000 -0.0344 0.0000 0.0000 0.0294 -0.0206 113. (0.17640) BD*( 2) N 7 - B 10 ( 11.79%) 0.3433* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 0.0006 -0.0046 0.0000 0.0000 ( 88.21%) -0.9392* B 10 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 -0.0579 0.0204 0.0000 0.0000 114. (0.01539) BD*( 1) N 7 - B 12 ( 23.53%) 0.4851* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.6971 -0.0003 -0.3580 0.0159 0.0000 0.0000 -0.0060 0.0000 0.0000 -0.0041 0.0085 ( 76.47%) -0.8745* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.7145 0.0197 0.4138 0.0544 0.0000 0.0000 -0.0375 0.0000 0.0000 -0.0252 0.0206 115. (0.01539) BD*( 1) N 8 - B 10 ( 23.53%) 0.4851* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.0386 -0.0140 -0.7827 0.0077 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0072 -0.0085 ( 76.47%) -0.8745* B 10 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.0012 -0.0372 0.8257 0.0443 0.0000 0.0000 0.0031 0.0000 0.0000 -0.0451 -0.0206 116. (0.01539) BD*( 1) N 8 - B 11 ( 23.53%) 0.4851* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.6332 0.0140 -0.4617 -0.0075 0.0000 0.0000 -0.0068 0.0000 0.0000 -0.0024 0.0085 ( 76.47%) -0.8745* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 0.6909 0.0574 0.4520 -0.0068 0.0000 0.0000 -0.0426 0.0000 0.0000 -0.0151 0.0206 117. (0.17641) BD*( 2) N 8 - B 11 ( 11.79%) 0.3433* N 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 -0.0043 0.0017 0.0000 0.0000 ( 88.21%) -0.9392* B 11 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 0.0466 0.0400 0.0000 0.0000 118. (0.01539) BD*( 1) N 9 - B 11 ( 23.53%) 0.4851* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6586 -0.0136 -0.4247 -0.0083 0.0000 0.0000 0.0065 0.0000 0.0000 -0.0031 0.0085 ( 76.47%) -0.8745* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7156 -0.0569 0.4118 -0.0101 0.0000 0.0000 0.0406 0.0000 0.0000 -0.0199 0.0206 119. (0.01539) BD*( 1) N 9 - B 12 ( 23.53%) 0.4851* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0833 0.0135 -0.7792 0.0084 0.0000 0.0000 -0.0013 0.0000 0.0000 -0.0071 -0.0085 ( 76.47%) -0.8745* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.0460 0.0346 0.8244 0.0463 0.0000 0.0000 -0.0082 0.0000 0.0000 -0.0445 -0.0206 120. (0.17642) BD*( 2) N 9 - B 12 ( 11.79%) 0.3433* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 0.0037 0.0028 0.0000 0.0000 ( 88.21%) -0.9392* B 12 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 0.0113 -0.0604 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) N 7 - B 10 90.0 153.1 90.0 157.2 4.1 90.0 330.8 2.3 8. BD ( 2) N 7 - B 10 90.0 153.1 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) N 7 - B 12 90.0 30.2 90.0 26.1 4.1 90.0 212.5 2.3 10. BD ( 1) N 8 - B 10 90.0 270.2 90.0 266.1 4.1 90.0 92.5 2.3 11. BD ( 1) N 8 - B 11 90.0 33.1 90.0 37.1 4.1 90.0 210.7 2.3 12. BD ( 2) N 8 - B 11 90.0 33.1 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) N 9 - B 11 90.0 150.2 90.0 146.1 4.1 90.0 332.5 2.3 14. BD ( 1) N 9 - B 12 90.0 273.1 90.0 277.2 4.1 90.0 90.7 2.3 15. BD ( 2) N 9 - B 12 90.0 273.1 0.0 0.0 90.0 0.0 0.0 90.0 113. BD*( 2) N 7 - B 10 90.0 153.1 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) N 8 - B 11 90.0 33.1 0.0 0.0 90.0 0.0 0.0 90.0 120. BD*( 2) N 9 - B 12 90.0 273.1 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 9 / 86. RY*( 1) B 11 0.90 1.53 0.033 1. BD ( 1) H 1 - N 9 / 96. RY*( 1) B 12 0.90 1.53 0.033 1. BD ( 1) H 1 - N 9 /114. BD*( 1) N 7 - B 12 1.83 1.12 0.040 1. BD ( 1) H 1 - N 9 /116. BD*( 1) N 8 - B 11 1.83 1.12 0.040 1. BD ( 1) H 1 - N 9 /118. BD*( 1) N 9 - B 11 1.12 1.12 0.032 1. BD ( 1) H 1 - N 9 /119. BD*( 1) N 9 - B 12 1.12 1.12 0.032 2. BD ( 1) H 2 - B 11 / 56. RY*( 1) N 8 0.70 1.88 0.032 2. BD ( 1) H 2 - B 11 / 66. RY*( 1) N 9 0.70 1.88 0.032 2. BD ( 1) H 2 - B 11 /115. BD*( 1) N 8 - B 10 3.38 0.91 0.050 2. BD ( 1) H 2 - B 11 /119. BD*( 1) N 9 - B 12 3.38 0.91 0.050 3. BD ( 1) H 3 - N 8 / 76. RY*( 1) B 10 0.90 1.53 0.033 3. BD ( 1) H 3 - N 8 / 86. RY*( 1) B 11 0.90 1.53 0.033 3. BD ( 1) H 3 - N 8 /112. BD*( 1) N 7 - B 10 1.83 1.12 0.040 3. BD ( 1) H 3 - N 8 /115. BD*( 1) N 8 - B 10 1.12 1.12 0.032 3. BD ( 1) H 3 - N 8 /116. BD*( 1) N 8 - B 11 1.12 1.12 0.032 3. BD ( 1) H 3 - N 8 /118. BD*( 1) N 9 - B 11 1.83 1.12 0.040 4. BD ( 1) H 4 - B 10 / 46. RY*( 1) N 7 0.70 1.88 0.032 4. BD ( 1) H 4 - B 10 / 56. RY*( 1) N 8 0.70 1.88 0.032 4. BD ( 1) H 4 - B 10 /114. BD*( 1) N 7 - B 12 3.38 0.91 0.050 4. BD ( 1) H 4 - B 10 /116. BD*( 1) N 8 - B 11 3.38 0.91 0.050 5. BD ( 1) H 5 - N 7 / 76. RY*( 1) B 10 0.90 1.53 0.033 5. BD ( 1) H 5 - N 7 / 96. RY*( 1) B 12 0.90 1.53 0.033 5. BD ( 1) H 5 - N 7 /112. BD*( 1) N 7 - B 10 1.12 1.12 0.032 5. BD ( 1) H 5 - N 7 /114. BD*( 1) N 7 - B 12 1.12 1.12 0.032 5. BD ( 1) H 5 - N 7 /115. BD*( 1) N 8 - B 10 1.83 1.12 0.040 5. BD ( 1) H 5 - N 7 /119. BD*( 1) N 9 - B 12 1.83 1.12 0.040 6. BD ( 1) H 6 - B 12 / 46. RY*( 1) N 7 0.70 1.88 0.032 6. BD ( 1) H 6 - B 12 / 66. RY*( 1) N 9 0.70 1.88 0.032 6. BD ( 1) H 6 - B 12 /112. BD*( 1) N 7 - B 10 3.38 0.91 0.050 6. BD ( 1) H 6 - B 12 /118. BD*( 1) N 9 - B 11 3.38 0.91 0.050 7. BD ( 1) N 7 - B 10 / 97. RY*( 2) B 12 1.29 1.11 0.034 7. BD ( 1) N 7 - B 10 /108. BD*( 1) H 3 - N 8 1.89 1.18 0.042 7. BD ( 1) N 7 - B 10 /110. BD*( 1) H 5 - N 7 1.65 1.18 0.039 7. BD ( 1) N 7 - B 10 /111. BD*( 1) H 6 - B 12 1.52 1.20 0.038 7. BD ( 1) N 7 - B 10 /114. BD*( 1) N 7 - B 12 5.00 1.19 0.069 7. BD ( 1) N 7 - B 10 /119. BD*( 1) N 9 - B 12 0.63 1.19 0.025 8. BD ( 2) N 7 - B 10 / 39. RY*( 2) H 5 0.74 2.54 0.040 8. BD ( 2) N 7 - B 10 / 98. RY*( 3) B 12 0.95 1.85 0.039 8. BD ( 2) N 7 - B 10 /102. RY*( 7) B 12 1.18 1.08 0.033 8. BD ( 2) N 7 - B 10 /113. BD*( 2) N 7 - B 10 0.72 0.33 0.014 8. BD ( 2) N 7 - B 10 /120. BD*( 2) N 9 - B 12 37.57 0.33 0.100 9. BD ( 1) N 7 - B 12 / 77. RY*( 2) B 10 1.29 1.11 0.034 9. BD ( 1) N 7 - B 12 /106. BD*( 1) H 1 - N 9 1.89 1.18 0.042 9. BD ( 1) N 7 - B 12 /109. BD*( 1) H 4 - B 10 1.52 1.20 0.038 9. BD ( 1) N 7 - B 12 /110. BD*( 1) H 5 - N 7 1.65 1.18 0.039 9. BD ( 1) N 7 - B 12 /112. BD*( 1) N 7 - B 10 5.00 1.19 0.069 9. BD ( 1) N 7 - B 12 /115. BD*( 1) N 8 - B 10 0.63 1.19 0.025 10. BD ( 1) N 8 - B 10 / 87. RY*( 2) B 11 1.29 1.11 0.034 10. BD ( 1) N 8 - B 10 /107. BD*( 1) H 2 - B 11 1.52 1.20 0.038 10. BD ( 1) N 8 - B 10 /108. BD*( 1) H 3 - N 8 1.65 1.18 0.039 10. BD ( 1) N 8 - B 10 /110. BD*( 1) H 5 - N 7 1.89 1.18 0.042 10. BD ( 1) N 8 - B 10 /116. BD*( 1) N 8 - B 11 5.00 1.19 0.069 10. BD ( 1) N 8 - B 10 /118. BD*( 1) N 9 - B 11 0.63 1.19 0.025 11. BD ( 1) N 8 - B 11 / 77. RY*( 2) B 10 1.29 1.11 0.034 11. BD ( 1) N 8 - B 11 /106. BD*( 1) H 1 - N 9 1.89 1.18 0.042 11. BD ( 1) N 8 - B 11 /108. BD*( 1) H 3 - N 8 1.65 1.18 0.039 11. BD ( 1) N 8 - B 11 /109. BD*( 1) H 4 - B 10 1.52 1.20 0.038 11. BD ( 1) N 8 - B 11 /112. BD*( 1) N 7 - B 10 0.63 1.19 0.025 11. BD ( 1) N 8 - B 11 /115. BD*( 1) N 8 - B 10 5.00 1.19 0.069 12. BD ( 2) N 8 - B 11 / 31. RY*( 2) H 3 0.74 2.54 0.040 12. BD ( 2) N 8 - B 11 / 78. RY*( 3) B 10 0.95 1.85 0.039 12. BD ( 2) N 8 - B 11 / 82. RY*( 7) B 10 1.17 1.08 0.033 12. BD ( 2) N 8 - B 11 /113. BD*( 2) N 7 - B 10 37.56 0.33 0.100 12. BD ( 2) N 8 - B 11 /117. BD*( 2) N 8 - B 11 0.72 0.33 0.014 13. BD ( 1) N 9 - B 11 / 97. RY*( 2) B 12 1.29 1.11 0.034 13. BD ( 1) N 9 - B 11 /106. BD*( 1) H 1 - N 9 1.64 1.18 0.039 13. BD ( 1) N 9 - B 11 /108. BD*( 1) H 3 - N 8 1.89 1.18 0.042 13. BD ( 1) N 9 - B 11 /111. BD*( 1) H 6 - B 12 1.52 1.20 0.038 13. BD ( 1) N 9 - B 11 /114. BD*( 1) N 7 - B 12 0.63 1.19 0.025 13. BD ( 1) N 9 - B 11 /119. BD*( 1) N 9 - B 12 5.00 1.19 0.069 14. BD ( 1) N 9 - B 12 / 87. RY*( 2) B 11 1.29 1.11 0.034 14. BD ( 1) N 9 - B 12 /106. BD*( 1) H 1 - N 9 1.65 1.18 0.039 14. BD ( 1) N 9 - B 12 /107. BD*( 1) H 2 - B 11 1.52 1.20 0.038 14. BD ( 1) N 9 - B 12 /110. BD*( 1) H 5 - N 7 1.89 1.18 0.042 14. BD ( 1) N 9 - B 12 /116. BD*( 1) N 8 - B 11 0.63 1.19 0.025 14. BD ( 1) N 9 - B 12 /118. BD*( 1) N 9 - B 11 5.00 1.19 0.069 15. BD ( 2) N 9 - B 12 / 23. RY*( 2) H 1 0.74 2.54 0.040 15. BD ( 2) N 9 - B 12 / 88. RY*( 3) B 11 0.95 1.85 0.039 15. BD ( 2) N 9 - B 12 / 92. RY*( 7) B 11 1.18 1.08 0.033 15. BD ( 2) N 9 - B 12 /117. BD*( 2) N 8 - B 11 37.57 0.33 0.100 15. BD ( 2) N 9 - B 12 /120. BD*( 2) N 9 - B 12 0.72 0.33 0.014 16. CR ( 1) N 7 / 77. RY*( 2) B 10 1.82 14.56 0.145 16. CR ( 1) N 7 / 97. RY*( 2) B 12 1.82 14.56 0.145 16. CR ( 1) N 7 /112. BD*( 1) N 7 - B 10 0.75 14.64 0.094 16. CR ( 1) N 7 /114. BD*( 1) N 7 - B 12 0.75 14.64 0.094 17. CR ( 1) N 8 / 77. RY*( 2) B 10 1.82 14.56 0.145 17. CR ( 1) N 8 / 87. RY*( 2) B 11 1.82 14.56 0.145 17. CR ( 1) N 8 /115. BD*( 1) N 8 - B 10 0.75 14.64 0.094 17. CR ( 1) N 8 /116. BD*( 1) N 8 - B 11 0.75 14.64 0.094 18. CR ( 1) N 9 / 87. RY*( 2) B 11 1.82 14.56 0.145 18. CR ( 1) N 9 / 97. RY*( 2) B 12 1.82 14.56 0.145 18. CR ( 1) N 9 /118. BD*( 1) N 9 - B 11 0.75 14.64 0.094 18. CR ( 1) N 9 /119. BD*( 1) N 9 - B 12 0.75 14.64 0.094 19. CR ( 1) B 10 /108. BD*( 1) H 3 - N 8 0.94 7.14 0.074 19. CR ( 1) B 10 /110. BD*( 1) H 5 - N 7 0.94 7.14 0.074 19. CR ( 1) B 10 /114. BD*( 1) N 7 - B 12 2.03 7.16 0.108 19. CR ( 1) B 10 /116. BD*( 1) N 8 - B 11 2.03 7.16 0.108 20. CR ( 1) B 11 /106. BD*( 1) H 1 - N 9 0.94 7.14 0.074 20. CR ( 1) B 11 /108. BD*( 1) H 3 - N 8 0.94 7.14 0.074 20. CR ( 1) B 11 /115. BD*( 1) N 8 - B 10 2.03 7.16 0.108 20. CR ( 1) B 11 /119. BD*( 1) N 9 - B 12 2.03 7.16 0.108 21. CR ( 1) B 12 /106. BD*( 1) H 1 - N 9 0.94 7.14 0.074 21. CR ( 1) B 12 /110. BD*( 1) H 5 - N 7 0.94 7.14 0.074 21. CR ( 1) B 12 /112. BD*( 1) N 7 - B 10 2.03 7.16 0.108 21. CR ( 1) B 12 /118. BD*( 1) N 9 - B 11 2.03 7.16 0.108 113. BD*( 2) N 7 - B 10 / 78. RY*( 3) B 10 0.52 1.51 0.084 113. BD*( 2) N 7 - B 10 / 82. RY*( 7) B 10 1.60 0.75 0.104 117. BD*( 2) N 8 - B 11 / 88. RY*( 3) B 11 0.52 1.51 0.084 117. BD*( 2) N 8 - B 11 / 92. RY*( 7) B 11 1.60 0.75 0.104 120. BD*( 2) N 9 - B 12 / 98. RY*( 3) B 12 0.52 1.51 0.084 120. BD*( 2) N 9 - B 12 /102. RY*( 7) B 12 1.60 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) H 1 - N 9 1.98495 -0.61484 116(v),114(v),119(g),118(g) 96(v),86(v) 2. BD ( 1) H 2 - B 11 1.98670 -0.40393 115(v),119(v),56(v),66(v) 3. BD ( 1) H 3 - N 8 1.98495 -0.61484 118(v),112(v),116(g),115(g) 86(v),76(v) 4. BD ( 1) H 4 - B 10 1.98670 -0.40396 116(v),114(v),46(v),56(v) 5. BD ( 1) H 5 - N 7 1.98495 -0.61482 119(v),115(v),114(g),112(g) 76(v),96(v) 6. BD ( 1) H 6 - B 12 1.98670 -0.40394 112(v),118(v),46(v),66(v) 7. BD ( 1) N 7 - B 10 1.98438 -0.68870 114(g),108(v),110(g),111(v) 97(v),119(v) 8. BD ( 2) N 7 - B 10 1.82090 -0.27139 120(v),102(v),98(v),39(v) 113(g) 9. BD ( 1) N 7 - B 12 1.98438 -0.68871 112(g),106(v),110(g),109(v) 77(v),115(v) 10. BD ( 1) N 8 - B 10 1.98438 -0.68869 116(g),110(v),108(g),107(v) 87(v),118(v) 11. BD ( 1) N 8 - B 11 1.98438 -0.68872 115(g),106(v),108(g),109(v) 77(v),112(v) 12. BD ( 2) N 8 - B 11 1.82092 -0.27140 113(v),82(v),78(v),31(v) 117(g) 13. BD ( 1) N 9 - B 11 1.98438 -0.68868 119(g),108(v),106(g),111(v) 97(v),114(v) 14. BD ( 1) N 9 - B 12 1.98438 -0.68872 118(g),110(v),106(g),107(v) 87(v),116(v) 15. BD ( 2) N 9 - B 12 1.82090 -0.27139 117(v),92(v),88(v),23(v) 120(g) 16. CR ( 1) N 7 1.99943 -14.13096 97(v),77(v),114(g),112(g) 17. CR ( 1) N 8 1.99943 -14.13096 77(v),87(v),116(g),115(g) 18. CR ( 1) N 9 1.99943 -14.13096 87(v),97(v),119(g),118(g) 19. CR ( 1) B 10 1.99917 -6.65246 114(v),116(v),108(v),110(v) 20. CR ( 1) B 11 1.99917 -6.65245 115(v),119(v),106(v),108(v) 21. CR ( 1) B 12 1.99917 -6.65244 112(v),118(v),106(v),110(v) 22. RY*( 1) H 1 0.00102 0.69909 23. RY*( 2) H 1 0.00039 2.26813 24. RY*( 3) H 1 0.00035 2.51065 25. RY*( 4) H 1 0.00001 3.01246 26. RY*( 1) H 2 0.00026 0.73511 27. RY*( 2) H 2 0.00001 2.39999 28. RY*( 3) H 2 0.00001 2.96253 29. RY*( 4) H 2 0.00001 2.22603 30. RY*( 1) H 3 0.00102 0.69908 31. RY*( 2) H 3 0.00039 2.26813 32. RY*( 3) H 3 0.00035 2.51067 33. RY*( 4) H 3 0.00001 3.01249 34. RY*( 1) H 4 0.00026 0.73511 35. RY*( 2) H 4 0.00001 2.80805 36. RY*( 3) H 4 0.00001 2.55444 37. RY*( 4) H 4 0.00001 2.22601 38. RY*( 1) H 5 0.00102 0.69908 39. RY*( 2) H 5 0.00039 2.26814 40. RY*( 3) H 5 0.00035 2.51071 41. RY*( 4) H 5 0.00001 3.01252 42. RY*( 1) H 6 0.00026 0.73512 43. RY*( 2) H 6 0.00001 2.83586 44. RY*( 3) H 6 0.00001 2.52664 45. RY*( 4) H 6 0.00001 2.22602 46. RY*( 1) N 7 0.00156 1.47226 47. RY*( 2) N 7 0.00095 1.19042 48. RY*( 3) N 7 0.00010 2.12752 49. RY*( 4) N 7 0.00009 1.25372 50. RY*( 5) N 7 0.00004 1.98328 51. RY*( 6) N 7 0.00003 2.50496 52. RY*( 7) N 7 0.00002 3.43749 53. RY*( 8) N 7 0.00000 1.51028 54. RY*( 9) N 7 0.00001 2.49555 55. RY*( 10) N 7 0.00001 2.22074 56. RY*( 1) N 8 0.00156 1.47224 57. RY*( 2) N 8 0.00095 1.19038 58. RY*( 3) N 8 0.00010 2.12748 59. RY*( 4) N 8 0.00009 1.25305 60. RY*( 5) N 8 0.00004 1.98327 61. RY*( 6) N 8 0.00003 2.50501 62. RY*( 7) N 8 0.00002 3.44040 63. RY*( 8) N 8 0.00000 1.51095 64. RY*( 9) N 8 0.00001 2.49136 65. RY*( 10) N 8 0.00001 2.22201 66. RY*( 1) N 9 0.00156 1.47227 67. RY*( 2) N 9 0.00095 1.19036 68. RY*( 3) N 9 0.00010 2.12711 69. RY*( 4) N 9 0.00009 1.25321 70. RY*( 5) N 9 0.00004 1.98325 71. RY*( 6) N 9 0.00003 2.50502 72. RY*( 7) N 9 0.00002 3.44153 73. RY*( 8) N 9 0.00000 1.51080 74. RY*( 9) N 9 0.00001 2.49029 75. RY*( 10) N 9 0.00001 2.22229 76. RY*( 1) B 10 0.00332 0.91856 77. RY*( 2) B 10 0.00272 0.42620 78. RY*( 3) B 10 0.00202 1.57572 79. RY*( 4) B 10 0.00072 0.92290 80. RY*( 5) B 10 0.00042 2.00898 81. RY*( 6) B 10 0.00021 2.78008 82. RY*( 7) B 10 0.00012 0.81036 83. RY*( 8) B 10 0.00000 2.16670 84. RY*( 9) B 10 0.00000 1.14429 85. RY*( 10) B 10 0.00001 1.89135 86. RY*( 1) B 11 0.00332 0.91843 87. RY*( 2) B 11 0.00272 0.42621 88. RY*( 3) B 11 0.00202 1.57574 89. RY*( 4) B 11 0.00072 0.92279 90. RY*( 5) B 11 0.00042 2.00898 91. RY*( 6) B 11 0.00021 2.78022 92. RY*( 7) B 11 0.00012 0.81042 93. RY*( 8) B 11 0.00000 1.14415 94. RY*( 9) B 11 0.00000 2.16910 95. RY*( 10) B 11 0.00001 1.88895 96. RY*( 1) B 12 0.00332 0.91850 97. RY*( 2) B 12 0.00272 0.42621 98. RY*( 3) B 12 0.00202 1.57571 99. RY*( 4) B 12 0.00072 0.92302 100. RY*( 5) B 12 0.00042 2.00902 101. RY*( 6) B 12 0.00021 2.78003 102. RY*( 7) B 12 0.00012 0.81028 103. RY*( 8) B 12 0.00000 2.16668 104. RY*( 9) B 12 0.00000 1.14441 105. RY*( 10) B 12 0.00001 1.89138 106. BD*( 1) H 1 - N 9 0.01234 0.49147 107. BD*( 1) H 2 - B 11 0.00614 0.50983 108. BD*( 1) H 3 - N 8 0.01234 0.49148 109. BD*( 1) H 4 - B 10 0.00614 0.50981 110. BD*( 1) H 5 - N 7 0.01234 0.49148 111. BD*( 1) H 6 - B 12 0.00614 0.50981 112. BD*( 1) N 7 - B 10 0.01539 0.50520 113. BD*( 2) N 7 - B 10 0.17640 0.06321 117(v),120(v),82(g),78(g) 114. BD*( 1) N 7 - B 12 0.01539 0.50523 115. BD*( 1) N 8 - B 10 0.01539 0.50519 116. BD*( 1) N 8 - B 11 0.01539 0.50524 117. BD*( 2) N 8 - B 11 0.17641 0.06322 113(v),120(v),92(g),88(g) 118. BD*( 1) N 9 - B 11 0.01539 0.50517 119. BD*( 1) N 9 - B 12 0.01539 0.50526 120. BD*( 2) N 9 - B 12 0.17642 0.06323 117(v),113(v),102(g),98(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\GINC-CX1-15-36-2\SP\RB3LYP\6-31G(d,p)\B3H6N3\SCAN-USER-1\22-Nov-20 12\0\\# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\Title Card Required\\0,1\H,0,2.05969435,1.268998,-0.00000633\H,0,-0.07564884,2.64 465352,-0.00001059\H,0,-2.12880453,1.1492516,0.00001313\H,0,-2.2526671 ,-1.38788647,0.00001739\H,0,0.06926815,-2.4181034,-0.00002187\H,0,2.32 822007,-1.25693664,0.00003763\N,0,0.04032122,-1.40882203,-0.00001417\N ,0,-1.24034683,0.66953617,0.00001016\N,0,1.20005476,0.73935428,-0.0000 0011\B,0,-1.23535648,-0.76113791,0.00000031\B,0,-0.04152042,1.45025757 ,-0.00001378\B,0,1.27682366,-0.68921078,0.00001338\\Version=EM64L-G09R evC.01\State=1-A\HF=-242.6845979\RMSD=3.011e-09\Dipole=-0.0000727,-0.0 000932,-0.0000141\Quadrupole=0.8875444,0.886004,-1.7735483,0.0001343,- 0.0000227,0.000021\PG=C01 [X(B3H6N3)]\\@ IT WAS AN ACT OF DESPARATION. FOR SIX YEARS I HAD STRUGGLED WITH THE BLACKBODY THEORY. I KNEW THE PROBLEM WAS FUNDAMENTAL, AND I KNEW THE ANSWER. I HAD TO FIND A THEORETICAL EXPLANATION AT ANY COST, EXCEPT FOR THE INVIOLABLITY OF THE TWO LAWS OF THERMODYNAMICS. -- MAX PLANCK, 1931 Job cpu time: 0 days 0 hours 1 minutes 7.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 22 22:42:49 2012.