Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5960. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-May-2018 ****************************************** %chk=H:\3rd year Labs\aromaticity project\emw15_borazine_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------ borazine frequency ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.14738 -1.54581 0.00002 H 0.24227 -2.40706 0.00002 H 2.41241 -1.08679 0.0001 H 1.96345 1.41336 0.00002 H -0.26502 2.63259 -0.00005 H -2.20573 0.99372 0.00002 B -0.14531 1.44366 -0.00002 B 1.32292 -0.596 0.00002 B -1.1776 -0.84768 0. N 1.14393 0.82346 -0.00001 N -1.2851 0.57893 0.00003 N 0.14117 -1.40238 -0.00004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.147378 -1.545812 0.000021 2 1 0 0.242265 -2.407062 0.000022 3 1 0 2.412408 -1.086786 0.000102 4 1 0 1.963447 1.413355 0.000021 5 1 0 -0.265022 2.632589 -0.000047 6 1 0 -2.205726 0.993717 0.000019 7 5 0 -0.145313 1.443664 -0.000015 8 5 0 1.322915 -0.595995 0.000024 9 5 0 -1.177599 -0.847676 0.000004 10 7 0 1.143925 0.823457 -0.000012 11 7 0 -1.285100 0.578932 0.000026 12 7 0 0.141173 -1.402384 -0.000044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540107 0.000000 3 H 4.582832 2.540207 0.000000 4 H 5.065131 4.190233 2.540132 0.000000 5 H 4.582827 5.065118 4.582836 2.540198 0.000000 6 H 2.540199 4.190222 5.065141 4.190239 2.540125 7 B 3.597948 3.870182 3.597932 2.108978 1.194936 8 B 3.597928 2.108973 1.194935 2.108973 3.597958 9 B 1.194933 2.108957 3.597961 3.870198 3.597922 10 N 4.055381 3.353989 2.293050 1.009750 2.293053 11 N 2.293046 3.353953 4.055389 3.354001 2.293047 12 N 2.293041 1.009751 2.293057 3.353963 4.055367 6 7 8 9 10 6 H 0.000000 7 B 2.108970 0.000000 8 B 3.870206 2.513146 0.000000 9 B 2.108974 2.513136 2.513148 0.000000 10 N 3.353975 1.430661 1.430693 2.860447 0.000000 11 N 1.009752 1.430691 2.860454 1.430653 2.441302 12 N 3.353988 2.860431 1.430656 1.430685 2.441286 11 12 11 N 0.000000 12 N 2.441284 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 -2.186732 -1.489620 0.000021 2 1 0 0.179779 -2.412534 0.000022 3 1 0 2.383421 -1.148964 0.000102 4 1 0 1.999429 1.361976 0.000021 5 1 0 -0.196681 2.638575 -0.000047 6 1 0 -2.179222 1.050568 0.000019 7 5 0 -0.107836 1.446946 -0.000015 8 5 0 1.307019 -0.630092 0.000024 9 5 0 -1.199180 -0.816861 0.000004 10 7 0 1.164889 0.793523 -0.000012 11 7 0 -1.269659 0.612055 0.000026 12 7 0 0.104768 -1.405573 -0.000044 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684395 5.2683785 2.6342045 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 197.7427732276 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.85D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27364940. 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) = -242.684594138 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=27303613. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 4.71D+01 2.54D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 3.05D+00 4.88D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 3.14D-02 2.85D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 8.61D-05 1.87D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.81D-08 4.55D-05. 26 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.28D-11 1.40D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 4.76D-14 3.90D-08. InvSVY: IOpt=1 It= 1 EMax= 9.33D-15 Solved reduced A of dimension 209 with 39 vectors. Isotropic polarizability for W= 0.000000 50.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55132 Alpha occ. eigenvalues -- -0.52455 -0.52454 -0.43400 -0.43399 -0.43197 Alpha occ. eigenvalues -- -0.38649 -0.36129 -0.31995 -0.31994 -0.27591 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08951 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12496 0.16903 0.19642 0.19643 0.24252 Alpha virt. eigenvalues -- 0.27182 0.27183 0.28704 0.34560 0.34563 Alpha virt. eigenvalues -- 0.42107 0.45497 0.45497 0.47910 0.47913 Alpha virt. eigenvalues -- 0.50084 0.55302 0.55304 0.63676 0.67010 Alpha virt. eigenvalues -- 0.76387 0.76395 0.79018 0.79019 0.83801 Alpha virt. eigenvalues -- 0.83802 0.87427 0.88027 0.88493 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07219 1.07220 1.09347 Alpha virt. eigenvalues -- 1.11081 1.12903 1.20957 1.20958 1.24711 Alpha virt. eigenvalues -- 1.24713 1.30855 1.30855 1.31033 1.42170 Alpha virt. eigenvalues -- 1.42173 1.49852 1.66268 1.74471 1.74472 Alpha virt. eigenvalues -- 1.80263 1.80266 1.84795 1.84795 1.91398 Alpha virt. eigenvalues -- 1.93277 1.93277 1.98901 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29921 2.32516 2.33069 2.33069 2.34731 Alpha virt. eigenvalues -- 2.34732 2.35655 2.37693 2.37693 2.44112 Alpha virt. eigenvalues -- 2.47244 2.49616 2.49617 2.59834 2.59835 Alpha virt. eigenvalues -- 2.71118 2.71120 2.73524 2.90051 2.90052 Alpha virt. eigenvalues -- 2.90129 3.11325 3.14820 3.14820 3.15235 Alpha virt. eigenvalues -- 3.44216 3.44216 3.56570 3.62911 3.62912 Alpha virt. eigenvalues -- 4.02026 4.16617 4.16618 4.31297 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31547 -14.31547 -14.31546 -6.74680 -6.74679 1 1 H 1S -0.00001 0.00001 0.00001 -0.00037 -0.00023 2 2S 0.00000 0.00004 0.00004 0.00379 0.00142 3 3PX 0.00001 -0.00001 -0.00001 -0.00004 -0.00005 4 3PY 0.00000 0.00000 -0.00001 -0.00006 0.00007 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.00015 0.00017 0.00003 -0.00020 -0.00010 7 2S 0.00027 -0.00035 -0.00010 0.00029 -0.00028 8 3PX -0.00001 0.00000 0.00000 0.00022 -0.00026 9 3PY 0.00008 -0.00006 0.00001 0.00027 -0.00012 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00000 0.00001 0.00000 -0.00080 0.00028 12 2S 0.00000 0.00005 0.00003 0.00352 0.00172 13 3PX 0.00000 0.00002 0.00000 -0.00005 0.00015 14 3PY -0.00001 -0.00001 0.00000 0.00003 -0.00003 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00015 0.00016 0.00003 -0.00019 -0.00008 17 2S -0.00027 -0.00035 -0.00010 0.00037 0.00008 18 3PX 0.00007 0.00005 -0.00001 -0.00014 -0.00036 19 3PY 0.00004 0.00004 -0.00001 -0.00031 0.00039 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00001 0.00001 0.00001 -0.00047 -0.00069 22 2S 0.00000 0.00004 0.00004 0.00372 0.00114 23 3PX -0.00001 -0.00001 0.00000 0.00004 -0.00004 24 3PY 0.00001 0.00001 0.00002 0.00004 -0.00013 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 -0.00001 0.00022 -0.00021 -0.00006 27 2S 0.00000 -0.00004 -0.00045 0.00003 0.00047 28 3PX 0.00000 0.00003 -0.00009 0.00013 0.00036 29 3PY -0.00001 -0.00002 0.00004 0.00000 0.00010 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00001 0.00001 0.40969 0.84632 32 2S 0.00010 0.00012 0.00019 0.02344 0.04823 33 2PX 0.00026 0.00029 -0.00029 0.00005 0.00018 34 2PY -0.00013 -0.00014 -0.00028 -0.00126 -0.00164 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00042 -0.00024 -0.00054 -0.00287 -0.00938 37 3PX -0.00019 -0.00021 0.00023 0.00001 0.00043 38 3PY 0.00012 -0.00001 0.00013 -0.00546 0.00043 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00017 0.00015 0.00021 -0.00346 -0.00727 41 4YY 0.00002 0.00002 0.00008 -0.00302 -0.00773 42 4ZZ -0.00004 -0.00003 -0.00006 -0.00419 -0.00873 43 4XY -0.00011 -0.00012 0.00016 -0.00023 0.00026 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 0.00001 0.00000 0.86393 -0.46963 47 2S 0.00000 0.00024 0.00005 0.04931 -0.02669 48 2PX 0.00021 -0.00030 -0.00006 -0.00183 0.00049 49 2PY 0.00044 0.00014 0.00003 0.00087 -0.00029 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00001 -0.00072 0.00000 -0.00833 0.00644 52 3PX -0.00016 0.00015 -0.00006 -0.00346 -0.00415 53 3PY -0.00033 -0.00007 0.00003 0.00156 0.00154 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00015 0.00012 0.00002 -0.00739 0.00458 56 4YY 0.00016 0.00026 0.00003 -0.00734 0.00432 57 4ZZ 0.00000 -0.00008 0.00000 -0.00889 0.00487 58 4XY -0.00014 0.00010 0.00001 -0.00004 -0.00050 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S 0.00000 0.00001 0.00001 0.26755 0.22086 62 2S -0.00010 0.00012 0.00019 0.01535 0.01262 63 2PX -0.00025 0.00029 0.00003 0.00083 0.00055 64 2PY 0.00012 -0.00014 0.00040 0.00060 0.00025 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00041 -0.00025 -0.00054 -0.00116 -0.00186 67 3PX 0.00021 -0.00013 0.00004 0.00476 0.00205 68 3PY -0.00007 0.00017 -0.00026 0.00361 0.00034 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00017 0.00017 0.00000 -0.00172 -0.00213 71 4YY -0.00002 0.00000 0.00030 -0.00218 -0.00151 72 4ZZ 0.00004 -0.00003 -0.00006 -0.00272 -0.00227 73 4XY 0.00010 -0.00010 -0.00004 0.00029 0.00022 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 0.71020 0.68929 0.07574 -0.00015 -0.00002 77 2S 0.02489 0.02422 0.00271 0.00083 0.00034 78 2PX 0.00027 0.00025 0.00002 -0.00026 -0.00025 79 2PY 0.00019 0.00017 0.00001 -0.00028 0.00014 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00322 0.00302 0.00025 -0.00732 -0.00301 82 3PX -0.00007 0.00003 0.00010 0.00326 0.00307 83 3PY -0.00007 0.00004 0.00005 0.00347 -0.00151 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00605 -0.00590 -0.00071 -0.00006 0.00033 86 4YY -0.00610 -0.00598 -0.00067 0.00027 -0.00015 87 4ZZ -0.00607 -0.00586 -0.00062 0.00061 0.00023 88 4XY 0.00012 0.00008 0.00000 -0.00017 -0.00018 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S -0.00113 -0.10726 0.98678 0.00006 -0.00026 92 2S -0.00004 -0.00369 0.03464 0.00094 0.00022 93 2PX 0.00000 0.00006 -0.00040 0.00027 0.00026 94 2PY 0.00000 -0.00003 0.00019 -0.00010 0.00001 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00001 -0.00059 0.00438 -0.00819 -0.00200 97 3PX -0.00001 -0.00014 0.00001 -0.00381 -0.00274 98 3PY -0.00002 0.00007 -0.00001 0.00148 -0.00025 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.00001 0.00085 -0.00840 0.00032 -0.00021 101 4YY 0.00003 0.00090 -0.00856 0.00041 -0.00021 102 4ZZ 0.00001 0.00095 -0.00841 0.00057 0.00027 103 4XY -0.00002 0.00004 -0.00011 0.00012 0.00024 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 -0.69343 0.70613 0.07597 -0.00010 0.00020 107 2S -0.02430 0.02481 0.00272 0.00085 0.00046 108 2PX -0.00002 0.00002 0.00000 0.00009 -0.00013 109 2PY 0.00032 -0.00031 -0.00002 0.00036 0.00002 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00315 0.00310 0.00025 -0.00752 -0.00392 112 3PX -0.00001 -0.00001 0.00003 -0.00101 0.00164 113 3PY -0.00010 -0.00004 -0.00011 -0.00460 -0.00096 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00603 -0.00616 -0.00068 0.00032 0.00035 116 4YY 0.00582 -0.00600 -0.00070 0.00001 0.00038 117 4ZZ 0.00593 -0.00600 -0.00062 0.00060 0.00019 118 4XY 0.00000 -0.00003 0.00002 0.00018 -0.00017 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55132 1 1 H 1S -0.00073 0.01312 0.01164 0.00717 -0.01442 2 2S 0.00079 -0.00100 -0.00172 -0.00107 -0.00447 3 3PX 0.00013 0.00149 0.00199 0.00011 -0.00181 4 3PY 0.00008 0.00101 0.00028 0.00182 -0.00124 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.00005 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0.02526 56 4YY 0.02937 57 4ZZ -0.02133 58 4XY 0.03038 59 4XZ 0.00753 60 4YZ 0.01427 61 9 B 1S 1.99177 62 2S 0.54678 63 2PX 0.63135 64 2PY 0.61442 65 2PZ 0.25164 66 3S 0.24544 67 3PX 0.09376 68 3PY 0.06455 69 3PZ 0.16725 70 4XX 0.02666 71 4YY 0.02908 72 4ZZ -0.02133 73 4XY 0.02927 74 4XZ 0.00892 75 4YZ 0.01288 76 10 N 1S 1.99164 77 2S 0.77181 78 2PX 0.83232 79 2PY 0.86186 80 2PZ 0.86380 81 3S 0.79866 82 3PX 0.34541 83 3PY 0.34001 84 3PZ 0.68628 85 4XX -0.00568 86 4YY -0.00539 87 4ZZ -0.01870 88 4XY 0.00742 89 4XZ 0.00074 90 4YZ 0.00095 91 11 N 1S 1.99164 92 2S 0.77181 93 2PX 0.82196 94 2PY 0.87222 95 2PZ 0.86382 96 3S 0.79869 97 3PX 0.34729 98 3PY 0.33811 99 3PZ 0.68627 100 4XX -0.00513 101 4YY -0.00465 102 4ZZ -0.01870 103 4XY 0.00613 104 4XZ 0.00066 105 4YZ 0.00102 106 12 N 1S 1.99164 107 2S 0.77182 108 2PX 0.88699 109 2PY 0.80720 110 2PZ 0.86380 111 3S 0.79865 112 3PX 0.33539 113 3PY 0.35002 114 3PZ 0.68628 115 4XX -0.00301 116 4YY -0.00377 117 4ZZ -0.01870 118 4XY 0.00314 119 4XZ 0.00113 120 4YZ 0.00056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779580 -0.003446 -0.000098 0.000008 -0.000098 -0.003444 2 H -0.003446 0.455287 -0.003444 -0.000108 0.000008 -0.000108 3 H -0.000098 -0.003444 0.779569 -0.003445 -0.000098 0.000008 4 H 0.000008 -0.000108 -0.003445 0.455273 -0.003446 -0.000108 5 H -0.000098 0.000008 -0.000098 -0.003446 0.779565 -0.003444 6 H -0.003444 -0.000108 0.000008 -0.000108 -0.003444 0.455307 7 B 0.002907 0.000833 0.002906 -0.030037 0.383127 -0.030047 8 B 0.002909 -0.030044 0.383121 -0.030037 0.002907 0.000833 9 B 0.383122 -0.030036 0.002907 0.000833 0.002906 -0.030034 10 N -0.000062 0.002242 -0.037321 0.356189 -0.037322 0.002241 11 N -0.037332 0.002242 -0.000062 0.002242 -0.037328 0.356175 12 N -0.037329 0.356180 -0.037319 0.002242 -0.000062 0.002241 7 8 9 10 11 12 1 H 0.002907 0.002909 0.383122 -0.000062 -0.037332 -0.037329 2 H 0.000833 -0.030044 -0.030036 0.002242 0.002242 0.356180 3 H 0.002906 0.383121 0.002907 -0.037321 -0.000062 -0.037319 4 H -0.030037 -0.030037 0.000833 0.356189 0.002242 0.002242 5 H 0.383127 0.002907 0.002906 -0.037322 -0.037328 -0.000062 6 H -0.030047 0.000833 -0.030034 0.002241 0.356175 0.002241 7 B 3.477679 -0.009044 -0.009057 0.460208 0.460167 -0.017049 8 B -0.009044 3.477665 -0.009050 0.460163 -0.017054 0.460199 9 B -0.009057 -0.009050 3.477563 -0.017032 0.460147 0.460186 10 N 0.460208 0.460163 -0.017032 6.335090 -0.026624 -0.026635 11 N 0.460167 -0.017054 0.460147 -0.026624 6.335156 -0.026590 12 N -0.017049 0.460199 0.460186 -0.026635 -0.026590 6.335052 Mulliken charges: 1 1 H -0.086717 2 H 0.250393 3 H -0.086723 4 H 0.250393 5 H -0.086715 6 H 0.250378 7 B 0.307407 8 B 0.307432 9 B 0.307544 10 N -0.471137 11 N -0.471139 12 N -0.471116 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220691 8 B 0.220710 9 B 0.220827 10 N -0.220744 11 N -0.220761 12 N -0.220723 APT charges: 1 1 H -0.206417 2 H 0.188910 3 H -0.206379 4 H 0.188877 5 H -0.206373 6 H 0.188836 7 B 0.837970 8 B 0.837969 9 B 0.838037 10 N -0.820273 11 N -0.820555 12 N -0.820600 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B 0.631597 8 B 0.631589 9 B 0.631620 10 N -0.631396 11 N -0.631720 12 N -0.631690 Electronic spatial extent (au): = 476.2632 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2431 YY= -33.2434 ZZ= -36.8216 XY= 0.0003 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1929 YY= 1.1926 ZZ= -2.3856 XY= 0.0003 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.1848 YYY= -14.0353 ZZZ= 0.0000 XYY= 3.1848 XXY= 14.0346 XXZ= -0.0002 XZZ= -0.0003 YZZ= -0.0003 YYZ= 0.0006 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8715 YYYY= -303.8706 ZZZZ= -36.6053 XXXY= 0.0016 XXXZ= -0.0005 YYYX= 0.0015 YYYZ= -0.0002 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -101.2905 XXZZ= -61.7555 YYZZ= -61.7558 XXYZ= 0.0008 YYXZ= 0.0000 ZZXY= 0.0002 N-N= 1.977427732276D+02 E-N=-9.594878239314D+02 KE= 2.403795453483D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.315471 21.954832 2 O -14.315469 21.954794 3 O -14.315456 21.954802 4 O -6.746802 10.796311 5 O -6.746794 10.795135 6 O -6.746788 10.795057 7 O -0.888515 1.824985 8 O -0.835120 1.979205 9 O -0.835115 1.979202 10 O -0.551320 1.276435 11 O -0.524546 1.473062 12 O -0.524542 1.473057 13 O -0.433997 1.481269 14 O -0.433992 1.481283 15 O -0.431974 1.596570 16 O -0.386488 0.902873 17 O -0.361293 1.143137 18 O -0.319949 1.188442 19 O -0.319945 1.188445 20 O -0.275907 1.475427 21 O -0.275901 1.475452 22 V 0.024216 1.052938 23 V 0.024220 1.052960 24 V 0.089515 1.039891 25 V 0.118239 1.085630 26 V 0.118243 1.085617 27 V 0.124962 1.392459 28 V 0.169029 1.091996 29 V 0.196424 1.111778 30 V 0.196434 1.111790 31 V 0.242523 0.752741 32 V 0.271819 1.069777 33 V 0.271826 1.069787 34 V 0.287041 1.027224 35 V 0.345600 1.607675 36 V 0.345632 1.607977 37 V 0.421070 1.588706 38 V 0.454974 1.253644 39 V 0.454975 1.253644 40 V 0.479099 1.517050 41 V 0.479134 1.517001 42 V 0.500837 1.391413 43 V 0.553020 2.133064 44 V 0.553039 2.133009 45 V 0.636760 3.007609 46 V 0.670099 2.913794 47 V 0.763866 2.073361 48 V 0.763953 2.073234 49 V 0.790180 2.857776 50 V 0.790189 2.857747 51 V 0.838013 2.552436 52 V 0.838018 2.552436 53 V 0.874269 1.928993 54 V 0.880274 2.876431 55 V 0.884931 2.844507 56 V 0.889107 2.602036 57 V 0.889108 2.602046 58 V 1.020900 2.261557 59 V 1.072193 2.407025 60 V 1.072203 2.407054 61 V 1.093473 2.039153 62 V 1.110806 2.632526 63 V 1.129033 2.032558 64 V 1.209575 2.101114 65 V 1.209578 2.101114 66 V 1.247111 2.313065 67 V 1.247129 2.313122 68 V 1.308547 2.291377 69 V 1.308551 2.291379 70 V 1.310326 2.176778 71 V 1.421700 2.745363 72 V 1.421726 2.745414 73 V 1.498518 2.514546 74 V 1.662684 3.325411 75 V 1.744712 3.159501 76 V 1.744719 3.159556 77 V 1.802627 3.023670 78 V 1.802656 3.023550 79 V 1.847949 2.817957 80 V 1.847950 2.817962 81 V 1.913976 2.886399 82 V 1.932765 3.310373 83 V 1.932775 3.310366 84 V 1.989012 3.270313 85 V 2.148711 3.311190 86 V 2.148714 3.311195 87 V 2.299214 3.603814 88 V 2.325157 3.124083 89 V 2.330688 3.547962 90 V 2.330691 3.547961 91 V 2.347314 3.141237 92 V 2.347315 3.141237 93 V 2.356554 3.796368 94 V 2.376926 3.711594 95 V 2.376927 3.711591 96 V 2.441120 3.419806 97 V 2.472438 3.627343 98 V 2.496156 3.784018 99 V 2.496171 3.783979 100 V 2.598343 3.553881 101 V 2.598347 3.553883 102 V 2.711182 4.140347 103 V 2.711195 4.140384 104 V 2.735244 3.729288 105 V 2.900515 4.501329 106 V 2.900517 4.501319 107 V 2.901286 4.661253 108 V 3.113254 4.563981 109 V 3.148195 4.609142 110 V 3.148198 4.609151 111 V 3.152354 5.005674 112 V 3.442160 5.692264 113 V 3.442163 5.692300 114 V 3.565702 6.697036 115 V 3.629107 7.638189 116 V 3.629120 7.638108 117 V 4.020257 7.867513 118 V 4.166167 9.795220 119 V 4.166180 9.795203 120 V 4.312973 8.870576 Total kinetic energy from orbitals= 2.403795453483D+02 Exact polarizability: 62.447 0.001 62.446 0.000 0.000 27.640 Approx polarizability: 84.829 0.000 84.827 0.000 0.000 40.289 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: borazine frequency Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.07585 0.01000 2 H 1 S Ryd( 2S) 0.00025 0.73749 3 H 1 px Ryd( 2p) 0.00029 2.78455 4 H 1 py Ryd( 2p) 0.00014 2.57819 5 H 1 pz Ryd( 2p) 0.00001 2.22599 6 H 2 S Val( 1S) 0.56573 0.16527 7 H 2 S Ryd( 2S) 0.00101 0.62900 8 H 2 px Ryd( 2p) 0.00035 2.51384 9 H 2 py Ryd( 2p) 0.00053 3.08954 10 H 2 pz Ryd( 2p) 0.00039 2.26809 11 H 3 S Val( 1S) 1.07585 0.01000 12 H 3 S Ryd( 2S) 0.00025 0.73746 13 H 3 px Ryd( 2p) 0.00034 2.85694 14 H 3 py Ryd( 2p) 0.00009 2.50578 15 H 3 pz Ryd( 2p) 0.00001 2.22599 16 H 4 S Val( 1S) 0.56573 0.16528 17 H 4 S Ryd( 2S) 0.00101 0.62899 18 H 4 px Ryd( 2p) 0.00048 2.90826 19 H 4 py Ryd( 2p) 0.00041 2.69512 20 H 4 pz Ryd( 2p) 0.00039 2.26809 21 H 5 S Val( 1S) 1.07585 0.01000 22 H 5 S Ryd( 2S) 0.00025 0.73746 23 H 5 px Ryd( 2p) 0.00001 2.40261 24 H 5 py Ryd( 2p) 0.00042 2.96013 25 H 5 pz Ryd( 2p) 0.00001 2.22599 26 H 6 S Val( 1S) 0.56574 0.16527 27 H 6 S Ryd( 2S) 0.00101 0.62900 28 H 6 px Ryd( 2p) 0.00050 2.98297 29 H 6 py Ryd( 2p) 0.00039 2.62041 30 H 6 pz Ryd( 2p) 0.00039 2.26810 31 B 7 S Cor( 1S) 1.99917 -6.65184 32 B 7 S Val( 2S) 0.62940 0.07001 33 B 7 S Ryd( 3S) 0.00092 0.77017 34 B 7 S Ryd( 4S) 0.00018 3.14032 35 B 7 px Val( 2p) 0.48054 0.19164 36 B 7 px Ryd( 3p) 0.00485 0.45017 37 B 7 py Val( 2p) 0.75856 0.19958 38 B 7 py Ryd( 3p) 0.00326 0.62083 39 B 7 pz Val( 2p) 0.37017 0.01426 40 B 7 pz Ryd( 3p) 0.00048 0.44320 41 B 7 dxy Ryd( 3d) 0.00189 2.03464 42 B 7 dxz Ryd( 3d) 0.00117 1.57932 43 B 7 dyz Ryd( 3d) 0.00057 1.50836 44 B 7 dx2y2 Ryd( 3d) 0.00138 2.25214 45 B 7 dz2 Ryd( 3d) 0.00050 1.90431 46 B 8 S Cor( 1S) 1.99917 -6.65184 47 B 8 S Val( 2S) 0.62940 0.07001 48 B 8 S Ryd( 3S) 0.00092 0.77021 49 B 8 S Ryd( 4S) 0.00018 3.14028 50 B 8 px Val( 2p) 0.70710 0.19811 51 B 8 px Ryd( 3p) 0.00355 0.58926 52 B 8 py Val( 2p) 0.53199 0.19310 53 B 8 py Ryd( 3p) 0.00455 0.48177 54 B 8 pz Val( 2p) 0.37016 0.01426 55 B 8 pz Ryd( 3p) 0.00048 0.44325 56 B 8 dxy Ryd( 3d) 0.00157 2.16886 57 B 8 dxz Ryd( 3d) 0.00068 1.52150 58 B 8 dyz Ryd( 3d) 0.00106 1.56618 59 B 8 dx2y2 Ryd( 3d) 0.00170 2.11790 60 B 8 dz2 Ryd( 3d) 0.00050 1.90433 61 B 9 S Cor( 1S) 1.99917 -6.65183 62 B 9 S Val( 2S) 0.62940 0.07002 63 B 9 S Ryd( 3S) 0.00092 0.77014 64 B 9 S Ryd( 4S) 0.00018 3.14038 65 B 9 px Val( 2p) 0.67100 0.19707 66 B 9 px Ryd( 3p) 0.00376 0.56714 67 B 9 py Val( 2p) 0.56810 0.19415 68 B 9 py Ryd( 3p) 0.00435 0.50398 69 B 9 pz Val( 2p) 0.37015 0.01427 70 B 9 pz Ryd( 3p) 0.00048 0.44325 71 B 9 dxy Ryd( 3d) 0.00144 2.22667 72 B 9 dxz Ryd( 3d) 0.00076 1.53070 73 B 9 dyz Ryd( 3d) 0.00098 1.55698 74 B 9 dx2y2 Ryd( 3d) 0.00183 2.06013 75 B 9 dz2 Ryd( 3d) 0.00050 1.90434 76 N 10 S Cor( 1S) 1.99943 -14.13064 77 N 10 S Val( 2S) 1.38325 -0.58958 78 N 10 S Ryd( 3S) 0.00034 1.59081 79 N 10 S Ryd( 4S) 0.00002 3.78939 80 N 10 px Val( 2p) 1.52281 -0.24182 81 N 10 px Ryd( 3p) 0.00192 1.24090 82 N 10 py Val( 2p) 1.56511 -0.26317 83 N 10 py Ryd( 3p) 0.00139 1.19459 84 N 10 pz Val( 2p) 1.62704 -0.22313 85 N 10 pz Ryd( 3p) 0.00005 0.82005 86 N 10 dxy Ryd( 3d) 0.00036 2.70601 87 N 10 dxz Ryd( 3d) 0.00006 1.95644 88 N 10 dyz Ryd( 3d) 0.00005 1.97082 89 N 10 dx2y2 Ryd( 3d) 0.00018 2.56705 90 N 10 dz2 Ryd( 3d) 0.00040 2.36134 91 N 11 S Cor( 1S) 1.99943 -14.13063 92 N 11 S Val( 2S) 1.38325 -0.58957 93 N 11 S Ryd( 3S) 0.00034 1.59061 94 N 11 S Ryd( 4S) 0.00002 3.78959 95 N 11 px Val( 2p) 1.50797 -0.23432 96 N 11 px Ryd( 3p) 0.00211 1.25714 97 N 11 py Val( 2p) 1.57993 -0.27065 98 N 11 py Ryd( 3p) 0.00121 1.17838 99 N 11 pz Val( 2p) 1.62705 -0.22312 100 N 11 pz Ryd( 3p) 0.00005 0.82006 101 N 11 dxy Ryd( 3d) 0.00030 2.65783 102 N 11 dxz Ryd( 3d) 0.00006 1.95138 103 N 11 dyz Ryd( 3d) 0.00005 1.97590 104 N 11 dx2y2 Ryd( 3d) 0.00024 2.61525 105 N 11 dz2 Ryd( 3d) 0.00040 2.36136 106 N 12 S Cor( 1S) 1.99943 -14.13064 107 N 12 S Val( 2S) 1.38325 -0.58958 108 N 12 S Ryd( 3S) 0.00034 1.59079 109 N 12 S Ryd( 4S) 0.00002 3.78944 110 N 12 px Val( 2p) 1.60109 -0.28134 111 N 12 px Ryd( 3p) 0.00095 1.15521 112 N 12 py Val( 2p) 1.48682 -0.22365 113 N 12 py Ryd( 3p) 0.00237 1.28033 114 N 12 pz Val( 2p) 1.62704 -0.22313 115 N 12 pz Ryd( 3p) 0.00005 0.82007 116 N 12 dxy Ryd( 3d) 0.00015 2.54576 117 N 12 dxz Ryd( 3d) 0.00004 1.98309 118 N 12 dyz Ryd( 3d) 0.00007 1.94419 119 N 12 dx2y2 Ryd( 3d) 0.00039 2.72731 120 N 12 dz2 Ryd( 3d) 0.00040 2.36136 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.07654 0.00000 1.07585 0.00069 1.07654 H 2 0.43199 0.00000 0.56573 0.00228 0.56801 H 3 -0.07654 0.00000 1.07585 0.00069 1.07654 H 4 0.43199 0.00000 0.56573 0.00228 0.56801 H 5 -0.07654 0.00000 1.07585 0.00069 1.07654 H 6 0.43198 0.00000 0.56574 0.00228 0.56802 B 7 0.74696 1.99917 2.23867 0.01521 4.25304 B 8 0.74698 1.99917 2.23865 0.01520 4.25302 B 9 0.74698 1.99917 2.23865 0.01520 4.25302 N 10 -1.10242 1.99943 6.09821 0.00478 8.10242 N 11 -1.10240 1.99943 6.09820 0.00478 8.10240 N 12 -1.10241 1.99943 6.09821 0.00478 8.10241 ======================================================================= * Total * 0.00000 11.99579 29.93532 0.06889 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93532 ( 99.7844% of 30) Natural Minimal Basis 41.93111 ( 99.8360% of 42) Natural Rydberg Basis 0.06889 ( 0.1640% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.08) H 2 1S( 0.57) H 3 1S( 1.08) H 4 1S( 0.57) H 5 1S( 1.08) H 6 1S( 0.57) B 7 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 8 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 9 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) N 10 [core]2S( 1.38)2p( 4.71) N 11 [core]2S( 1.38)2p( 4.71) N 12 [core]2S( 1.38)2p( 4.71) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 40.69825 1.30175 6 12 0 3 3 3 0.03 2(2) 1.90 40.69825 1.30175 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. (1.98670) BD ( 1) H 1 - B 9 ( 54.03%) 0.7351* H 1 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0159 0.0108 0.0000 ( 45.97%) 0.6780* B 9 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.6528 0.0222 -0.4447 0.0151 0.0000 0.0000 0.0220 0.0000 0.0000 0.0086 -0.0098 2. (1.98495) BD ( 1) H 2 - N 12 ( 28.08%) 0.5299* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0022 -0.0295 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 -0.0652 -0.0010 0.8758 0.0130 0.0000 0.0000 0.0018 0.0000 0.0000 0.0120 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 -0.0173 0.0083 0.0000 ( 45.97%) 0.6780* B 8 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.7115 -0.0242 -0.3430 0.0117 0.0000 0.0000 -0.0185 0.0000 0.0000 0.0147 -0.0098 4. (1.98495) BD ( 1) H 4 - N 10 ( 28.08%) 0.5299* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0244 -0.0166 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 0.7258 0.0108 0.4944 0.0073 0.0000 0.0000 0.0113 0.0000 0.0000 0.0045 -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 0.0014 -0.0191 0.0000 ( 45.97%) 0.6780* B 7 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.0587 0.0020 0.7877 -0.0268 0.0000 0.0000 -0.0035 0.0000 0.0000 -0.0234 -0.0098 6. (1.98495) BD ( 1) H 6 - N 11 ( 28.08%) 0.5299* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0266 0.0128 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 0.7911 0.0118 -0.3814 -0.0057 0.0000 0.0000 0.0095 0.0000 0.0000 -0.0076 0.0119 7. (1.98438) BD ( 1) B 7 - N 10 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7337 -0.0564 0.3786 -0.0127 0.0000 0.0000 0.0386 0.0000 0.0000 -0.0235 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 0.6773 -0.0132 -0.3942 -0.0089 0.0000 0.0000 0.0062 0.0000 0.0000 -0.0037 0.0085 8. (1.82092) 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 0.0505 -0.0350 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 -0.0041 -0.0022 0.0000 0.0000 9. (1.98438) BD ( 1) B 7 - N 11 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.6695 -0.0577 -0.4832 0.0042 0.0000 0.0000 0.0438 0.0000 0.0000 0.0111 -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 0.6114 -0.0144 0.4902 0.0068 0.0000 0.0000 0.0070 0.0000 0.0000 0.0017 -0.0085 10. (1.98438) BD ( 1) B 8 - N 10 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0837 -0.0325 -0.8214 -0.0479 0.0000 0.0000 0.0123 0.0000 0.0000 0.0435 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 -0.1188 -0.0131 0.7746 -0.0090 0.0000 0.0000 0.0020 0.0000 0.0000 0.0069 0.0085 11. (1.98438) BD ( 1) B 8 - N 12 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.6947 -0.0172 -0.4461 -0.0552 -0.0001 0.0000 0.0397 0.0000 0.0000 0.0217 -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 0.6800 0.0011 0.3895 -0.0159 0.0000 0.0000 0.0063 0.0000 0.0000 0.0035 -0.0085 12. (1.82091) 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 -0.0001 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0555 -0.0262 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 0.0002 0.0046 0.0000 0.0000 13. (1.98438) BD ( 1) B 9 - N 11 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0390 0.0392 -0.8247 -0.0425 0.0000 0.0000 0.0010 0.0000 0.0000 0.0452 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 0.0027 0.0143 0.7836 -0.0070 0.0000 0.0000 0.0001 0.0000 0.0000 0.0072 0.0085 14. (1.82090) BD ( 2) B 9 - N 11 ( 11.79%) 0.3433* B 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0051 0.0612 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 0.0039 -0.0025 0.0000 0.0000 15. (1.98438) BD ( 1) B 9 - N 12 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7532 -0.0252 0.3382 0.0520 0.0000 0.0000 0.0316 0.0000 0.0000 -0.0324 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 0.7302 -0.0013 -0.2844 0.0159 0.0000 0.0000 0.0050 0.0000 0.0000 -0.0052 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 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99917) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99917) CR ( 1) B 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99943) CR ( 1) N 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 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 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99943) CR ( 1) N 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00025) RY*( 1) H 1 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0287 -0.0196 0.0000 23. (0.00001) RY*( 2) H 1 s( 0.11%)p99.99( 99.89%) 24. (0.00001) RY*( 3) H 1 s( 0.05%)p99.99( 99.95%) 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 0.0089 -0.1192 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 0.9972 0.0743 0.0000 29. (0.00001) RY*( 4) H 2 s( 1.52%)p64.96( 98.48%) 30. (0.00026) RY*( 1) H 3 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0313 -0.0151 0.0000 31. (0.00001) RY*( 2) H 3 s( 0.13%)p99.99( 99.87%) 32. (0.00001) RY*( 3) H 3 s( 0.03%)p99.99( 99.97%) 33. (0.00001) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 34. (0.00102) RY*( 1) H 4 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0988 0.0673 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 -0.5630 0.8265 0.0000 37. (0.00001) RY*( 4) H 4 s( 1.52%)p64.94( 98.48%) 38. (0.00026) RY*( 1) H 5 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0025 0.0347 0.0000 39. (0.00001) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 40. (0.00001) RY*( 3) H 5 s( 0.16%)p99.99( 99.84%) 41. (0.00001) RY*( 4) H 5 s( 0.00%)p 1.00(100.00%) 42. (0.00102) RY*( 1) H 6 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1077 0.0519 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 0.0001 0.4342 0.9008 0.0000 45. (0.00001) RY*( 4) H 6 s( 1.52%)p64.94( 98.48%) 46. (0.00332) RY*( 1) B 7 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0299 0.0030 0.0667 -0.0402 -0.8916 0.0000 0.0000 -0.0655 0.0000 0.0000 -0.4373 -0.0479 47. (0.00272) RY*( 2) B 7 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0001 0.0000 0.0816 -0.9938 0.0061 -0.0742 0.0000 0.0000 0.0133 -0.0001 0.0000 -0.0021 0.0000 48. (0.00202) RY*( 3) B 7 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0476 0.0161 0.0000 0.9966 0.0649 0.0000 0.0000 49. (0.00072) RY*( 4) B 7 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0022 -0.0126 -0.0297 0.1708 0.0000 0.0000 -0.0476 0.0000 0.0000 -0.3153 0.0306 50. (0.00042) RY*( 5) B 7 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0003 0.0000 0.0575 0.0182 0.0043 0.0014 0.0000 0.0000 0.9871 0.0000 0.0000 -0.1480 0.0000 51. (0.00021) RY*( 6) B 7 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9214 -0.0006 0.0100 0.0077 -0.1350 0.0000 0.0001 0.0501 0.0000 0.0000 0.3343 0.0136 52. (0.00012) RY*( 7) B 7 s( 0.00%)p 1.00( 63.29%)d 0.58( 36.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7956 0.0000 0.0268 -0.6053 0.0000 0.0000 53. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 36.83%)d 1.72( 63.17%) 54. (0.00000) RY*( 9) B 7 s( 26.31%)p 0.57( 14.95%)d 2.23( 58.74%) 55. (0.00001) RY*(10) B 7 s( 0.18%)p 1.47( 0.26%)d99.99( 99.56%) 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 -0.0363 -0.8054 0.0175 0.3883 0.0000 0.0000 -0.3459 0.0000 0.0000 0.2754 -0.0479 57. (0.00272) RY*( 2) B 8 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0355 0.4327 -0.0737 0.8977 0.0000 0.0000 -0.0084 0.0000 0.0000 -0.0105 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 -0.0158 0.0000 0.4420 0.8956 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 0.0144 0.9311 0.0055 -0.0268 0.1543 0.0129 -0.0744 0.0000 0.0001 -0.2495 0.0000 0.0000 0.1984 0.0306 60. (0.00042) RY*( 5) B 8 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0002 0.0000 0.0250 0.0080 0.0519 0.0164 0.0000 0.0000 0.6217 0.0000 0.0001 0.7809 0.0000 61. (0.00021) RY*( 6) B 8 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 0.0070 -0.1219 -0.0034 0.0588 0.0000 -0.0004 0.2645 0.0001 -0.0001 -0.2105 0.0136 62. (0.00012) RY*( 7) B 8 s( 0.00%)p 1.00( 63.32%)d 0.58( 36.68%) 0.0000 0.0000 0.0000 0.0004 0.0000 -0.0001 0.0000 0.0000 0.0026 0.7957 0.0001 -0.5375 0.2792 -0.0001 0.0000 63. (0.00000) RY*( 8) B 8 s( 26.29%)p 0.57( 14.99%)d 2.23( 58.72%) 64. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 36.81%)d 1.72( 63.19%) 65. (0.00001) RY*(10) B 8 s( 0.19%)p 1.22( 0.23%)d99.99( 99.59%) 66. (0.00332) RY*( 1) B 9 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0131 0.0299 0.0333 0.7389 0.0227 0.5035 0.0000 0.0000 0.4115 0.0000 0.0000 0.1618 -0.0479 67. (0.00272) RY*( 2) B 9 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0461 -0.5611 -0.0676 0.8236 0.0000 0.0001 0.0049 0.0000 0.0000 -0.0125 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 0.0168 0.0000 -0.5546 0.8306 0.0000 0.0000 69. (0.00072) RY*( 4) B 9 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0053 0.0246 -0.1414 0.0168 -0.0963 0.0000 0.0000 0.2967 0.0000 0.0000 0.1169 0.0306 70. (0.00042) RY*( 5) B 9 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0002 -0.0001 0.0325 0.0102 -0.0476 -0.0151 0.0000 0.0000 0.3655 0.0000 0.0000 -0.9289 0.0000 71. (0.00021) RY*( 6) B 9 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1352 0.9213 -0.0064 0.1120 -0.0043 0.0762 0.0000 -0.0002 -0.3145 -0.0001 0.0000 -0.1238 0.0136 72. (0.00012) RY*( 7) B 9 s( 0.00%)p 1.00( 63.28%)d 0.58( 36.72%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0025 0.7955 0.0000 0.5112 0.3254 0.0000 0.0000 73. (0.00000) RY*( 8) B 9 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 74. (0.00000) RY*( 9) B 9 s( 0.00%)p 1.00( 36.84%)d 1.71( 63.16%) 75. (0.00001) RY*(10) B 9 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 76. (0.00156) RY*( 1) N 10 s( 0.72%)p99.99( 92.49%)d 9.46( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0032 0.7949 0.0022 0.5413 0.0000 0.0000 -0.2425 0.0000 0.0000 -0.0954 -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 -0.0001 0.0000 -0.0005 -0.5601 0.0008 0.8226 0.0000 0.0000 0.0357 0.0000 0.0000 -0.0910 0.0000 78. (0.00010) RY*( 3) N 10 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8799 0.1929 0.0042 0.0281 0.0028 0.0192 0.0000 0.0000 0.3530 0.0000 0.0000 0.1387 -0.2086 79. (0.00009) RY*( 4) N 10 s( 0.00%)p 1.00( 58.06%)d 0.72( 41.94%) 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( 41.93%)d 1.38( 58.07%) 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( 5.25%)p 0.01( 0.03%)d18.05( 94.72%) 86. (0.00156) RY*( 1) N 11 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 -0.0035 -0.8662 0.0017 0.4179 0.0000 0.0000 0.2039 0.0000 0.0000 -0.1624 -0.0002 87. (0.00095) RY*( 2) N 11 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0001 0.0000 0.0004 0.4324 0.0009 0.8964 0.0000 0.0000 -0.0610 0.0000 0.0000 -0.0764 0.0000 88. (0.00010) RY*( 3) N 11 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8799 0.1931 -0.0046 -0.0308 0.0022 0.0147 0.0000 0.0000 -0.2967 0.0000 0.0000 0.2363 -0.2086 89. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.12%)d 0.72( 41.88%) 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( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 93. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.88%)d 1.39( 58.12%) 94. (0.00001) RY*( 9) N 11 s( 13.26%)p 0.54( 7.22%)d 5.99( 79.52%) 95. (0.00001) RY*(10) N 11 s( 5.28%)p 0.01( 0.03%)d17.94( 94.69%) 96. (0.00156) RY*( 1) N 12 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0003 0.0716 -0.0039 -0.9590 0.0000 0.0000 0.0386 0.0000 0.0000 0.2578 -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 0.0002 0.0000 0.0009 0.9924 0.0001 0.0741 0.0000 0.0000 -0.0967 0.0000 0.0000 0.0144 0.0000 98. (0.00010) RY*( 3) N 12 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8799 0.1928 0.0004 0.0023 -0.0050 -0.0340 0.0000 0.0000 -0.0565 0.0000 0.0000 -0.3751 -0.2086 99. (0.00009) RY*( 4) N 12 s( 0.00%)p 1.00( 58.05%)d 0.72( 41.95%) 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( 99.66%)p 0.00( 0.11%)d 0.00( 0.22%) 103. (0.00000) RY*( 8) N 12 s( 0.00%)p 1.00( 41.95%)d 1.38( 58.05%) 104. (0.00001) RY*( 9) N 12 s( 13.24%)p 0.54( 7.21%)d 6.01( 79.55%) 105. (0.00001) RY*(10) N 12 s( 5.32%)p 0.01( 0.04%)d17.79( 94.64%) 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 -0.0159 -0.0108 0.0000 ( 54.03%) -0.7351* B 9 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.6528 -0.0222 0.4447 -0.0151 0.0000 0.0000 -0.0220 0.0000 0.0000 -0.0086 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 0.0022 -0.0295 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 -0.0652 -0.0010 0.8758 0.0130 0.0000 0.0000 0.0018 0.0000 0.0000 0.0120 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 0.0173 -0.0083 0.0000 ( 54.03%) -0.7351* B 8 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.7115 0.0242 0.3430 -0.0117 0.0000 0.0000 0.0185 0.0000 0.0000 -0.0147 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 -0.0244 -0.0166 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 0.7258 0.0108 0.4944 0.0073 0.0000 0.0000 0.0113 0.0000 0.0000 0.0045 -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 -0.0014 0.0191 0.0000 ( 54.03%) -0.7351* B 7 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.0587 -0.0020 -0.7877 0.0268 0.0000 0.0000 0.0035 0.0000 0.0000 0.0234 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 -0.0266 0.0128 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 0.7911 0.0118 -0.3814 -0.0057 0.0000 0.0000 0.0095 0.0000 0.0000 -0.0076 0.0119 112. (0.01539) BD*( 1) B 7 - N 10 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7337 -0.0564 0.3786 -0.0127 0.0000 0.0000 0.0386 0.0000 0.0000 -0.0235 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 0.6773 -0.0132 -0.3942 -0.0089 0.0000 0.0000 0.0062 0.0000 0.0000 -0.0037 0.0085 113. (0.17642) 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 0.0505 -0.0350 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 -0.0041 -0.0022 0.0000 0.0000 114. (0.01539) BD*( 1) B 7 - N 11 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.6695 -0.0577 -0.4832 0.0042 0.0000 0.0000 0.0438 0.0000 0.0000 0.0111 -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 0.6114 -0.0144 0.4902 0.0068 0.0000 0.0000 0.0070 0.0000 0.0000 0.0017 -0.0085 115. (0.01539) BD*( 1) B 8 - N 10 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0837 -0.0325 -0.8214 -0.0479 0.0000 0.0000 0.0123 0.0000 0.0000 0.0435 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 -0.1188 -0.0131 0.7746 -0.0090 0.0000 0.0000 0.0020 0.0000 0.0000 0.0069 0.0085 116. (0.01539) BD*( 1) B 8 - N 12 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.6947 -0.0172 -0.4461 -0.0552 -0.0001 0.0000 0.0397 0.0000 0.0000 0.0217 -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 0.6800 0.0011 0.3895 -0.0159 0.0000 0.0000 0.0063 0.0000 0.0000 0.0035 -0.0085 117. (0.17641) 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 -0.0001 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0555 -0.0262 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 0.0002 0.0046 0.0000 0.0000 118. (0.01539) BD*( 1) B 9 - N 11 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0390 0.0392 -0.8247 -0.0425 0.0000 0.0000 0.0010 0.0000 0.0000 0.0452 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 0.0027 0.0143 0.7836 -0.0070 0.0000 0.0000 0.0001 0.0000 0.0000 0.0072 0.0085 119. (0.17641) 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 0.0051 0.0612 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 0.0039 -0.0025 0.0000 0.0000 120. (0.01539) BD*( 1) B 9 - N 12 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7532 -0.0252 0.3382 0.0520 0.0000 0.0000 0.0316 0.0000 0.0000 -0.0324 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 0.7302 -0.0013 -0.2844 0.0159 0.0000 0.0000 0.0050 0.0000 0.0000 -0.0052 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 90.0 332.8 90.0 335.2 2.3 90.0 148.7 4.1 8. BD ( 2) B 7 - N 10 90.0 332.8 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) B 7 - N 11 90.0 215.7 90.0 213.4 2.3 90.0 39.8 4.1 10. BD ( 1) B 8 - N 10 90.0 95.7 90.0 93.4 2.3 90.0 279.8 4.1 11. BD ( 1) B 8 - N 12 90.0 212.8 90.0 215.2 2.3 90.0 28.7 4.1 12. BD ( 2) B 8 - N 12 90.0 212.8 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) B 9 - N 11 90.0 92.8 90.0 95.2 2.3 90.0 268.7 4.1 14. BD ( 2) B 9 - N 11 90.0 92.8 0.0 0.0 90.0 0.0 0.0 90.0 15. BD ( 1) B 9 - N 12 90.0 335.7 90.0 333.4 2.3 90.0 159.8 4.1 113. BD*( 2) B 7 - N 10 90.0 332.8 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) B 8 - N 12 90.0 212.8 0.0 0.0 90.0 0.0 0.0 90.0 119. BD*( 2) B 9 - N 11 90.0 92.8 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 5.00 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 1.18 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 37.56 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 1.64 1.18 0.039 9. BD ( 1) B 7 - N 11 /118. BD*( 1) B 9 - N 11 5.00 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 1.64 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 5.00 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 5.00 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 1.18 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 37.56 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 1.64 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 5.00 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 1.18 1.08 0.033 14. BD ( 2) B 9 - N 11 /113. BD*( 2) B 7 - N 10 37.56 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 1.64 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 5.00 1.19 0.069 16. CR ( 1) B 7 /109. BD*( 1) H 4 - N 10 0.94 7.14 0.074 16. CR ( 1) B 7 /111. BD*( 1) H 6 - N 11 0.94 7.14 0.074 16. CR ( 1) B 7 /115. BD*( 1) B 8 - N 10 2.03 7.16 0.108 16. CR ( 1) B 7 /118. BD*( 1) B 9 - N 11 2.03 7.16 0.108 17. CR ( 1) B 8 /107. BD*( 1) H 2 - N 12 0.94 7.14 0.074 17. CR ( 1) B 8 /109. BD*( 1) H 4 - N 10 0.94 7.14 0.074 17. CR ( 1) B 8 /112. BD*( 1) B 7 - N 10 2.03 7.16 0.108 17. CR ( 1) B 8 /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 0.94 7.14 0.074 18. CR ( 1) B 9 /111. BD*( 1) H 6 - N 11 0.94 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 -0.40393 114(v),116(v),86(v),96(v) 2. BD ( 1) H 2 - N 12 1.98495 -0.61480 118(v),115(v),116(g),120(g) 56(v),66(v) 3. BD ( 1) H 3 - B 8 1.98670 -0.40394 120(v),112(v),96(v),76(v) 4. BD ( 1) H 4 - N 10 1.98495 -0.61481 114(v),116(v),112(g),115(g) 46(v),56(v) 5. BD ( 1) H 5 - B 7 1.98670 -0.40393 115(v),118(v),76(v),86(v) 6. BD ( 1) H 6 - N 11 1.98495 -0.61480 112(v),120(v),118(g),114(g) 66(v),46(v) 7. BD ( 1) B 7 - N 10 1.98438 -0.68872 115(g),111(v),109(g),108(v) 57(v),116(v) 8. BD ( 2) B 7 - N 10 1.82092 -0.27139 117(v),62(v),58(v),35(v) 113(g) 9. BD ( 1) B 7 - N 11 1.98438 -0.68869 118(g),109(v),111(g),106(v) 67(v),120(v) 10. BD ( 1) B 8 - N 10 1.98438 -0.68869 112(g),107(v),109(g),110(v) 47(v),114(v) 11. BD ( 1) B 8 - N 12 1.98438 -0.68872 120(g),109(v),107(g),106(v) 67(v),118(v) 12. BD ( 2) B 8 - N 12 1.82091 -0.27140 119(v),72(v),68(v),27(v) 117(g) 13. BD ( 1) B 9 - N 11 1.98438 -0.68872 114(g),107(v),111(g),110(v) 47(v),112(v) 14. BD ( 2) B 9 - N 11 1.82090 -0.27138 113(v),52(v),48(v),43(v) 119(g) 15. BD ( 1) B 9 - N 12 1.98438 -0.68870 116(g),111(v),107(g),108(v) 57(v),115(v) 16. CR ( 1) B 7 1.99917 -6.65247 115(v),118(v),109(v),111(v) 17. CR ( 1) B 8 1.99917 -6.65247 120(v),112(v),107(v),109(v) 18. CR ( 1) B 9 1.99917 -6.65246 114(v),116(v),111(v),107(v) 19. CR ( 1) N 10 1.99943 -14.13098 47(v),57(v),112(g),115(g) 20. CR ( 1) N 11 1.99943 -14.13096 47(v),67(v),118(g),114(g) 21. CR ( 1) N 12 1.99943 -14.13098 57(v),67(v),116(g),120(g) 22. RY*( 1) H 1 0.00025 0.73514 23. RY*( 2) H 1 0.00001 2.78442 24. RY*( 3) H 1 0.00001 2.57798 25. RY*( 4) H 1 0.00001 2.22599 26. RY*( 1) H 2 0.00102 0.69909 27. RY*( 2) H 2 0.00039 2.26809 28. RY*( 3) H 2 0.00035 2.51063 29. RY*( 4) H 2 0.00001 3.01240 30. RY*( 1) H 3 0.00026 0.73512 31. RY*( 2) H 3 0.00001 2.85674 32. RY*( 3) H 3 0.00001 2.50565 33. RY*( 4) H 3 0.00001 2.22599 34. RY*( 1) H 4 0.00102 0.69910 35. RY*( 2) H 4 0.00039 2.26809 36. RY*( 3) H 4 0.00035 2.51062 37. RY*( 4) H 4 0.00001 3.01239 38. RY*( 1) H 5 0.00026 0.73512 39. RY*( 2) H 5 0.00001 2.40260 40. RY*( 3) H 5 0.00001 2.95980 41. RY*( 4) H 5 0.00001 2.22599 42. RY*( 1) H 6 0.00102 0.69911 43. RY*( 2) H 6 0.00039 2.26810 44. RY*( 3) H 6 0.00035 2.51063 45. RY*( 4) H 6 0.00001 3.01239 46. RY*( 1) B 7 0.00332 0.91841 47. RY*( 2) B 7 0.00272 0.42622 48. RY*( 3) B 7 0.00202 1.57571 49. RY*( 4) B 7 0.00072 0.92292 50. RY*( 5) B 7 0.00042 2.00895 51. RY*( 6) B 7 0.00021 2.78012 52. RY*( 7) B 7 0.00012 0.81001 53. RY*( 8) B 7 0.00000 1.14458 54. RY*( 9) B 7 0.00000 2.16903 55. RY*( 10) B 7 0.00001 1.88895 56. RY*( 1) B 8 0.00332 0.91841 57. RY*( 2) B 8 0.00272 0.42622 58. RY*( 3) B 8 0.00202 1.57572 59. RY*( 4) B 8 0.00072 0.92292 60. RY*( 5) B 8 0.00042 2.00894 61. RY*( 6) B 8 0.00021 2.78017 62. RY*( 7) B 8 0.00012 0.80981 63. RY*( 8) B 8 0.00000 2.16679 64. RY*( 9) B 8 0.00000 1.14483 65. RY*( 10) B 8 0.00001 1.89118 66. RY*( 1) B 9 0.00332 0.91852 67. RY*( 2) B 9 0.00272 0.42621 68. RY*( 3) B 9 0.00202 1.57569 69. RY*( 4) B 9 0.00072 0.92306 70. RY*( 5) B 9 0.00042 2.00896 71. RY*( 6) B 9 0.00021 2.78005 72. RY*( 7) B 9 0.00012 0.81013 73. RY*( 8) B 9 0.00000 2.16668 74. RY*( 9) B 9 0.00000 1.14454 75. RY*( 10) B 9 0.00001 1.89132 76. RY*( 1) N 10 0.00156 1.47216 77. RY*( 2) N 10 0.00095 1.19035 78. RY*( 3) N 10 0.00010 2.12718 79. RY*( 4) N 10 0.00009 1.25315 80. RY*( 5) N 10 0.00004 1.98326 81. RY*( 6) N 10 0.00003 2.50496 82. RY*( 7) N 10 0.00002 3.44218 83. RY*( 8) N 10 0.00000 1.51081 84. RY*( 9) N 10 0.00001 2.48915 85. RY*( 10) N 10 0.00001 2.22256 86. RY*( 1) N 11 0.00156 1.47216 87. RY*( 2) N 11 0.00095 1.19037 88. RY*( 3) N 11 0.00010 2.12734 89. RY*( 4) N 11 0.00009 1.25258 90. RY*( 5) N 11 0.00004 1.98326 91. RY*( 6) N 11 0.00003 2.50497 92. RY*( 7) N 11 0.00002 3.44022 93. RY*( 8) N 11 0.00000 1.51139 94. RY*( 9) N 11 0.00001 2.49171 95. RY*( 10) N 11 0.00001 2.22184 96. RY*( 1) N 12 0.00156 1.47221 97. RY*( 2) N 12 0.00095 1.19038 98. RY*( 3) N 12 0.00010 2.12710 99. RY*( 4) N 12 0.00009 1.25337 100. RY*( 5) N 12 0.00004 1.98327 101. RY*( 6) N 12 0.00003 2.50495 102. RY*( 7) N 12 0.00002 3.43790 103. RY*( 8) N 12 0.00000 1.51060 104. RY*( 9) N 12 0.00001 2.49525 105. RY*( 10) N 12 0.00001 2.22087 106. BD*( 1) H 1 - B 9 0.00614 0.50973 107. BD*( 1) H 2 - N 12 0.01234 0.49137 108. BD*( 1) H 3 - B 8 0.00614 0.50973 109. BD*( 1) H 4 - N 10 0.01234 0.49138 110. BD*( 1) H 5 - B 7 0.00614 0.50974 111. BD*( 1) H 6 - N 11 0.01234 0.49137 112. BD*( 1) B 7 - N 10 0.01539 0.50521 113. BD*( 2) B 7 - N 10 0.17642 0.06321 117(v),119(v),52(g),48(g) 114. BD*( 1) B 7 - N 11 0.01539 0.50518 115. BD*( 1) B 8 - N 10 0.01539 0.50518 116. BD*( 1) B 8 - N 12 0.01539 0.50522 117. BD*( 2) B 8 - N 12 0.17641 0.06321 113(v),119(v),62(g),58(g) 118. BD*( 1) B 9 - N 11 0.01539 0.50523 119. BD*( 2) B 9 - N 11 0.17641 0.06323 117(v),113(v),72(g),68(g) 120. BD*( 1) B 9 - N 12 0.01539 0.50519 ------------------------------- Total Lewis 41.27976 ( 98.2851%) Valence non-Lewis 0.67699 ( 1.6119%) Rydberg non-Lewis 0.04325 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -13.6263 -7.3156 -0.0004 0.0006 0.0009 11.8128 Low frequencies --- 288.6704 290.1363 404.2329 Diagonal vibrational polarizability: 7.3610855 7.3607132 14.1284734 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 288.6703 290.1361 404.2324 Red. masses -- 2.9274 2.9245 1.9257 Frc consts -- 0.1437 0.1450 0.1854 IR Inten -- 0.0000 0.0000 23.5922 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.52 0.00 0.00 -0.46 0.00 0.00 0.53 2 1 0.00 0.00 -0.05 0.00 0.00 0.26 0.00 0.00 0.16 3 1 0.00 0.00 0.66 0.00 0.00 -0.22 0.00 0.00 0.53 4 1 0.00 0.00 -0.20 0.00 0.00 -0.18 0.00 0.00 0.16 5 1 0.00 0.00 -0.14 0.00 0.00 0.68 0.00 0.00 0.53 6 1 0.00 0.00 0.25 0.00 0.00 -0.09 0.00 0.00 0.16 7 5 0.00 0.00 -0.04 0.00 0.00 0.22 0.00 0.00 0.10 8 5 0.00 0.00 0.21 0.00 0.00 -0.07 0.00 0.00 0.10 9 5 0.00 0.00 -0.17 0.00 0.00 -0.15 0.00 0.00 0.10 10 7 0.00 0.00 -0.18 0.00 0.00 -0.16 0.00 0.00 -0.13 11 7 0.00 0.00 0.23 0.00 0.00 -0.08 0.00 0.00 -0.13 12 7 0.00 0.00 -0.05 0.00 0.00 0.24 0.00 0.00 -0.13 4 5 6 A A A Frequencies -- 525.2524 525.2751 709.6358 Red. masses -- 6.4503 6.4514 1.1572 Frc consts -- 1.0485 1.0488 0.3433 IR Inten -- 0.6304 0.6398 0.0172 Atom AN X Y Z X Y Z X Y Z 1 1 -0.32 -0.03 0.00 -0.07 -0.29 0.00 0.00 0.00 -0.12 2 1 0.18 -0.04 0.00 0.00 0.36 0.00 0.00 0.00 -0.11 3 1 -0.34 0.06 0.00 0.02 -0.27 0.00 0.00 0.00 0.11 4 1 0.30 0.07 0.00 0.11 0.24 0.00 0.00 0.00 0.75 5 1 -0.25 0.03 0.00 -0.01 -0.35 0.00 0.00 0.00 0.02 6 1 0.33 -0.09 0.00 -0.05 0.21 0.00 0.00 0.00 -0.62 7 5 0.13 0.06 0.00 0.05 -0.35 0.00 0.00 0.00 -0.01 8 5 -0.28 0.19 0.00 0.17 0.05 0.00 0.00 0.00 -0.04 9 5 -0.19 -0.23 0.00 -0.24 -0.04 0.00 0.00 0.00 0.05 10 7 0.17 0.25 0.00 0.27 0.01 0.00 0.00 0.00 -0.07 11 7 0.28 -0.21 0.00 -0.19 -0.09 0.00 0.00 0.00 0.06 12 7 -0.17 -0.07 0.00 -0.05 0.36 0.00 0.00 0.00 0.01 7 8 9 A A A Frequencies -- 710.9648 732.4623 864.4316 Red. masses -- 1.1573 1.2622 7.4064 Frc consts -- 0.3447 0.3990 3.2608 IR Inten -- 0.0694 59.7360 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.05 0.00 0.00 0.09 0.02 0.01 0.00 2 1 0.00 0.00 0.77 0.00 0.00 0.59 -0.03 0.41 0.00 3 1 0.00 0.00 0.08 0.00 0.00 0.08 -0.02 0.01 0.00 4 1 0.00 0.00 -0.31 0.00 0.00 0.54 -0.34 -0.23 0.00 5 1 0.00 0.00 -0.13 0.00 0.00 0.08 0.00 -0.02 0.00 6 1 0.00 0.00 -0.52 0.00 0.00 0.56 0.37 -0.18 0.00 7 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 -0.01 0.00 8 5 0.00 0.00 -0.03 0.00 0.00 -0.09 -0.01 0.00 0.00 9 5 0.00 0.00 -0.02 0.00 0.00 -0.09 0.01 0.00 0.00 10 7 0.00 0.00 0.03 0.00 0.00 0.03 -0.33 -0.23 0.00 11 7 0.00 0.00 0.05 0.00 0.00 0.02 0.36 -0.18 0.00 12 7 0.00 0.00 -0.07 0.00 0.00 0.02 -0.03 0.40 0.00 10 11 12 A A A Frequencies -- 927.3718 927.7345 936.9337 Red. masses -- 1.4795 1.4800 1.4551 Frc consts -- 0.7497 0.7505 0.7526 IR Inten -- 0.0657 0.0300 236.1379 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.40 0.00 0.00 -0.65 0.00 0.00 0.51 2 1 0.00 0.00 -0.09 0.00 0.00 0.16 0.00 0.00 -0.28 3 1 0.00 0.00 0.78 0.00 0.00 -0.02 0.00 0.00 0.48 4 1 0.00 0.00 -0.10 0.00 0.00 -0.16 0.00 0.00 -0.27 5 1 0.00 0.00 -0.36 0.00 0.00 0.69 0.00 0.00 0.49 6 1 0.00 0.00 0.18 0.00 0.00 -0.01 0.00 0.00 -0.28 7 5 0.00 0.00 0.08 0.00 0.00 -0.15 0.00 0.00 -0.10 8 5 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 -0.10 9 5 0.00 0.00 0.09 0.00 0.00 0.14 0.00 0.00 -0.10 10 7 0.00 0.00 0.03 0.00 0.00 0.05 0.00 0.00 0.06 11 7 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.06 12 7 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.06 13 14 15 A A A Frequencies -- 944.4074 944.6564 944.9157 Red. masses -- 1.6465 1.7856 4.4920 Frc consts -- 0.8652 0.9388 2.3631 IR Inten -- 0.0041 0.0035 0.0003 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 0.08 0.00 -0.41 0.53 0.00 -0.10 -0.52 0.00 2 1 0.23 -0.05 0.00 -0.22 -0.08 0.00 0.13 0.04 0.00 3 1 0.26 0.63 0.00 0.26 0.07 0.00 0.21 -0.20 0.00 4 1 -0.12 0.02 0.00 -0.15 0.27 0.00 0.09 -0.14 0.00 5 1 0.50 -0.06 0.00 -0.49 -0.05 0.00 0.25 0.42 0.00 6 1 0.11 0.29 0.00 0.12 0.04 0.00 -0.07 -0.01 0.00 7 5 0.08 -0.09 0.00 -0.08 -0.02 0.00 0.02 0.38 0.00 8 5 0.02 0.11 0.00 0.19 -0.06 0.00 0.23 -0.13 0.00 9 5 -0.12 -0.05 0.00 -0.09 0.06 0.00 -0.26 -0.25 0.00 10 7 -0.08 -0.04 0.00 -0.01 0.05 0.00 0.00 -0.03 0.00 11 7 0.00 0.05 0.00 0.08 -0.03 0.00 -0.04 0.01 0.00 12 7 0.04 -0.06 0.00 -0.03 -0.06 0.00 0.02 0.04 0.00 16 17 18 A A A Frequencies -- 1051.8272 1080.5826 1080.7918 Red. masses -- 1.0306 1.2599 1.2603 Frc consts -- 0.6718 0.8668 0.8674 IR Inten -- 0.0000 0.1985 0.1994 Atom AN X Y Z X Y Z X Y Z 1 1 -0.28 0.41 0.00 0.05 -0.16 0.00 0.29 -0.40 0.00 2 1 0.30 0.02 0.00 0.41 0.00 0.00 -0.45 -0.06 0.00 3 1 -0.21 -0.44 0.00 -0.23 -0.45 0.00 0.00 -0.12 0.00 4 1 -0.17 0.25 0.00 -0.13 0.14 0.00 -0.32 0.49 0.00 5 1 0.49 0.04 0.00 -0.34 -0.06 0.00 0.38 -0.01 0.00 6 1 -0.13 -0.27 0.00 0.26 0.55 0.00 0.09 0.10 0.00 7 5 -0.01 0.00 0.00 -0.01 -0.04 0.00 0.02 -0.03 0.00 8 5 0.00 0.01 0.00 -0.02 -0.02 0.00 0.04 -0.03 0.00 9 5 0.00 -0.01 0.00 -0.04 -0.03 0.00 0.03 -0.01 0.00 10 7 -0.01 0.02 0.00 -0.04 0.00 0.00 -0.04 0.08 0.00 11 7 -0.01 -0.02 0.00 0.03 0.09 0.00 0.04 0.00 0.00 12 7 0.02 0.00 0.00 0.07 -0.02 0.00 -0.07 -0.03 0.00 19 20 21 A A A Frequencies -- 1245.2663 1314.1763 1400.0497 Red. masses -- 4.3341 1.4691 1.9480 Frc consts -- 3.9598 1.4949 2.2498 IR Inten -- 0.0001 0.0002 11.0235 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.23 0.00 0.14 -0.20 0.00 0.00 -0.18 0.00 2 1 -0.38 -0.03 0.00 0.51 0.04 0.00 -0.40 -0.10 0.00 3 1 -0.12 -0.26 0.00 0.11 0.22 0.00 -0.22 -0.40 0.00 4 1 0.22 -0.32 0.00 -0.29 0.42 0.00 0.04 -0.21 0.00 5 1 0.28 0.02 0.00 -0.24 -0.02 0.00 -0.30 -0.10 0.00 6 1 0.17 0.35 0.00 -0.22 -0.46 0.00 -0.28 -0.53 0.00 7 5 -0.29 -0.02 0.00 -0.01 0.00 0.00 0.14 -0.05 0.00 8 5 0.13 0.26 0.00 0.01 0.01 0.00 0.07 0.19 0.00 9 5 0.16 -0.24 0.00 0.01 -0.01 0.00 -0.10 0.01 0.00 10 7 0.08 -0.12 0.00 0.06 -0.09 0.00 -0.08 -0.02 0.00 11 7 0.06 0.13 0.00 0.05 0.10 0.00 0.02 0.07 0.00 12 7 -0.15 -0.01 0.00 -0.11 -0.01 0.00 0.05 -0.06 0.00 22 23 24 A A A Frequencies -- 1400.4059 1492.0922 1492.3039 Red. masses -- 1.9490 4.2236 4.2304 Frc consts -- 2.2520 5.5402 5.5507 IR Inten -- 10.9845 493.7370 493.9624 Atom AN X Y Z X Y Z X Y Z 1 1 -0.28 0.35 0.00 0.16 0.12 0.00 0.15 -0.20 0.00 2 1 -0.46 0.03 0.00 0.55 0.00 0.00 -0.26 -0.10 0.00 3 1 -0.05 0.13 0.00 0.01 -0.23 0.00 -0.21 -0.05 0.00 4 1 -0.35 0.46 0.00 -0.05 -0.08 0.00 -0.35 0.50 0.00 5 1 -0.35 0.04 0.00 -0.23 0.07 0.00 0.10 0.19 0.00 6 1 -0.03 0.15 0.00 0.17 0.48 0.00 0.21 0.27 0.00 7 5 0.15 0.06 0.00 0.23 0.09 0.00 -0.13 0.14 0.00 8 5 -0.08 0.00 0.00 0.18 0.16 0.00 -0.07 0.19 0.00 9 5 0.09 -0.17 0.00 0.15 0.08 0.00 -0.14 0.22 0.00 10 7 0.02 -0.07 0.00 -0.09 -0.04 0.00 0.15 -0.24 0.00 11 7 -0.08 0.02 0.00 -0.15 -0.19 0.00 0.00 -0.17 0.00 12 7 0.05 0.06 0.00 -0.25 -0.06 0.00 0.13 -0.07 0.00 25 26 27 A A A Frequencies -- 2640.8373 2641.0974 2650.8859 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5145 4.5154 4.5582 IR Inten -- 283.4730 283.5370 0.0908 Atom AN X Y Z X Y Z X Y Z 1 1 0.68 0.46 0.00 -0.03 -0.02 0.00 -0.46 -0.32 0.00 2 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 3 1 0.33 -0.16 0.00 -0.65 0.31 0.00 0.53 -0.25 0.00 4 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 5 1 -0.03 0.42 0.00 -0.05 0.69 0.00 -0.04 0.58 0.00 6 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 7 5 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 -0.06 0.00 8 5 -0.03 0.02 0.00 0.06 -0.03 0.00 -0.05 0.02 0.00 9 5 -0.06 -0.04 0.00 0.00 0.00 0.00 0.04 0.03 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3641.2458 3642.9029 3643.4145 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4117 8.4142 8.4166 IR Inten -- 1.0533 39.5462 38.8319 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.04 0.59 0.00 -0.05 0.71 0.00 -0.03 0.37 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.37 -0.25 0.00 -0.08 -0.06 0.00 0.73 0.50 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.60 -0.29 0.00 -0.63 0.30 0.00 0.23 -0.11 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.03 0.02 0.00 0.01 0.00 0.00 -0.05 -0.04 0.00 11 7 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.02 0.01 0.00 12 7 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 5 and mass 11.00931 Atom 9 has atomic number 5 and mass 11.00931 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 7 and mass 14.00307 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.55707 342.56104 685.11811 X 0.99982 0.01909 0.00000 Y -0.01909 0.99982 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25284 0.25284 0.12642 Rotational constants (GHZ): 5.26844 5.26838 2.63420 Zero-point vibrational energy 245802.4 (Joules/Mol) 58.74819 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.33 417.44 581.60 755.72 755.75 (Kelvin) 1021.01 1022.92 1053.85 1243.72 1334.28 1334.80 1348.04 1358.79 1359.15 1359.52 1513.34 1554.72 1555.02 1791.66 1890.80 2014.36 2014.87 2146.79 2147.09 3799.57 3799.95 3814.03 5238.93 5241.32 5242.05 Zero-point correction= 0.093621 (Hartree/Particle) Thermal correction to Energy= 0.098832 Thermal correction to Enthalpy= 0.099776 Thermal correction to Gibbs Free Energy= 0.065495 Sum of electronic and zero-point Energies= -242.590973 Sum of electronic and thermal Energies= -242.585762 Sum of electronic and thermal Enthalpies= -242.584818 Sum of electronic and thermal Free Energies= -242.619099 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.018 20.444 72.151 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 25.889 Vibrational 60.241 14.482 7.169 Vibration 1 0.685 1.695 1.482 Vibration 2 0.686 1.692 1.473 Vibration 3 0.769 1.461 0.947 Vibration 4 0.880 1.194 0.598 Vibration 5 0.880 1.194 0.598 Q Log10(Q) Ln(Q) Total Bot 0.749129D-30 -30.125443 -69.366397 Total V=0 0.865428D+13 12.937231 29.789075 Vib (Bot) 0.257178D-42 -42.589766 -98.066561 Vib (Bot) 1 0.662942D+00 -0.178524 -0.411067 Vib (Bot) 2 0.659067D+00 -0.181070 -0.416930 Vib (Bot) 3 0.439555D+00 -0.356986 -0.821992 Vib (Bot) 4 0.305825D+00 -0.514527 -1.184743 Vib (Bot) 5 0.305805D+00 -0.514555 -1.184807 Vib (V=0) 0.297103D+01 0.472908 1.088910 Vib (V=0) 1 0.133036D+01 0.123968 0.285447 Vib (V=0) 2 0.132727D+01 0.122958 0.283121 Vib (V=0) 3 0.116574D+01 0.066601 0.153356 Vib (V=0) 4 0.108611D+01 0.035875 0.082605 Vib (V=0) 5 0.108610D+01 0.035871 0.082596 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.101500D+06 5.006465 11.527811 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000071837 -0.000051482 0.000000095 2 1 -0.000005304 0.000041384 -0.000001887 3 1 0.000079794 -0.000039878 -0.000000578 4 1 -0.000037492 -0.000022441 -0.000000767 5 1 -0.000003358 0.000088452 0.000000472 6 1 0.000038612 -0.000029657 0.000000584 7 5 -0.000000189 -0.000207481 0.000000032 8 5 -0.000178498 0.000099943 -0.000002173 9 5 0.000148374 0.000151708 -0.000001301 10 7 0.000079505 0.000002893 0.000002013 11 7 -0.000020288 -0.000003642 -0.000002489 12 7 -0.000029318 -0.000029799 0.000005999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207481 RMS 0.000068336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00858 0.00865 0.01375 0.02655 0.03929 Eigenvalues --- 0.03931 0.04349 0.04713 0.04724 0.05459 Eigenvalues --- 0.05462 0.08143 0.08145 0.13845 0.16552 Eigenvalues --- 0.16594 0.17013 0.17468 0.22387 0.32876 Eigenvalues --- 0.32892 0.59998 0.60010 0.71551 0.74213 Eigenvalues --- 0.99793 0.99831 1.15119 1.15148 1.15366 Angle between quadratic step and forces= 36.85 degrees. Linear search not attempted -- first point. TrRot= 0.000005 0.000008 0.000011 -0.000001 -0.000003 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.05796 -0.00007 0.00000 -0.00011 -0.00011 -4.05807 Y1 -2.92116 -0.00005 0.00000 -0.00007 -0.00005 -2.92121 Z1 0.00004 0.00000 0.00000 -0.00003 -0.00004 0.00000 X2 0.45781 -0.00001 0.00000 -0.00003 -0.00004 0.45778 Y2 -4.54869 0.00004 0.00000 0.00021 0.00022 -4.54847 Z2 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00005 X3 4.55879 0.00008 0.00000 0.00004 0.00004 4.55883 Y3 -2.05373 -0.00004 0.00000 -0.00014 -0.00014 -2.05387 Z3 0.00019 0.00000 0.00000 -0.00015 -0.00013 0.00006 X4 3.71038 -0.00004 0.00000 -0.00005 -0.00004 3.71034 Y4 2.67085 -0.00002 0.00000 0.00010 0.00010 2.67096 Z4 0.00004 0.00000 0.00000 -0.00003 -0.00001 0.00003 X5 -0.50082 0.00000 0.00000 0.00002 0.00004 -0.50078 Y5 4.97487 0.00009 0.00000 0.00000 0.00001 4.97488 Z5 -0.00009 0.00000 0.00000 0.00007 0.00008 -0.00001 X6 -4.16822 0.00004 0.00000 0.00005 0.00006 -4.16816 Y6 1.87785 -0.00003 0.00000 -0.00025 -0.00024 1.87762 Z6 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00002 X7 -0.27460 0.00000 0.00000 0.00004 0.00005 -0.27455 Y7 2.72813 -0.00021 0.00000 -0.00039 -0.00038 2.72775 Z7 -0.00003 0.00000 0.00000 0.00002 0.00003 0.00000 X8 2.49995 -0.00018 0.00000 -0.00025 -0.00025 2.49970 Y8 -1.12627 0.00010 0.00000 0.00017 0.00018 -1.12609 Z8 0.00005 0.00000 0.00000 -0.00002 0.00000 0.00004 X9 -2.22534 0.00015 0.00000 0.00016 0.00017 -2.22517 Y9 -1.60188 0.00015 0.00000 0.00021 0.00022 -1.60165 Z9 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 X10 2.16170 0.00008 0.00000 0.00015 0.00016 2.16186 Y10 1.55611 0.00000 0.00000 0.00002 0.00002 1.55613 Z10 -0.00002 0.00000 0.00000 0.00003 0.00005 0.00003 X11 -2.42849 -0.00002 0.00000 0.00001 0.00002 -2.42847 Y11 1.09402 0.00000 0.00000 -0.00006 -0.00005 1.09397 Z11 0.00005 0.00000 0.00000 -0.00006 -0.00005 -0.00001 X12 0.26678 -0.00003 0.00000 -0.00008 -0.00009 0.26669 Y12 -2.65012 -0.00003 0.00000 0.00010 0.00011 -2.65001 Z12 -0.00008 0.00001 0.00000 0.00011 0.00012 0.00004 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.000378 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-1.244096D-07 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 17 14:45:23 2018.