Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10046880/Gau-6550.inp" -scrdir="/home/scan-user-1/run/10046880/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 6553. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 4-May-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1660803.cx1/rwf -------------------------------------------------------- # 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; --------------- BorazineOptFreq --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.13006 -1.56959 0.00002 H 0.26901 -2.40422 0.00002 H 2.42434 -1.0599 0.0001 H 1.94762 1.43509 0.00002 H -0.29427 2.62948 -0.00005 H -2.21664 0.96914 0.00002 B -0.16135 1.44196 -0.00002 B -1.1681 -0.86071 0. B 1.32946 -0.58125 0.00002 N -1.29146 0.56461 0.00003 N 0.15675 -1.40073 -0.00004 N 1.1347 0.83612 -0.00001 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 -2.130062 -1.569586 0.000021 2 1 0 0.269007 -2.404221 0.000022 3 1 0 2.424340 -1.059902 0.000102 4 1 0 1.947615 1.435093 0.000021 5 1 0 -0.294270 2.629481 -0.000047 6 1 0 -2.216636 0.969137 0.000019 7 5 0 -0.161352 1.441960 -0.000015 8 5 0 -1.168103 -0.860714 0.000004 9 5 0 1.329459 -0.581253 0.000024 10 7 0 -1.291456 0.564611 0.000026 11 7 0 0.156754 -1.400729 -0.000044 12 7 0 1.134701 0.836122 -0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540108 0.000000 3 H 4.582833 2.540207 0.000000 4 H 5.065130 4.190234 2.540131 0.000000 5 H 4.582826 5.065120 4.582836 2.540199 0.000000 6 H 2.540199 4.190223 5.065141 4.190239 2.540125 7 B 3.597948 3.870183 3.597932 2.108978 1.194937 8 B 1.194933 2.108957 3.597961 3.870197 3.597922 9 B 3.597928 2.108974 1.194935 2.108973 3.597959 10 N 2.293045 3.353954 4.055389 3.354001 2.293048 11 N 2.293042 1.009751 2.293057 3.353963 4.055369 12 N 4.055380 3.353990 2.293049 1.009750 2.293054 6 7 8 9 10 6 H 0.000000 7 B 2.108970 0.000000 8 B 2.108975 2.513137 0.000000 9 B 3.870207 2.513147 2.513148 0.000000 10 N 1.009752 1.430691 1.430653 2.860454 0.000000 11 N 3.353989 2.860432 1.430686 1.430656 2.441285 12 N 3.353976 1.430662 2.860447 1.430693 2.441302 11 12 11 N 0.000000 12 N 2.441287 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.139261 -1.557025 0.000021 2 1 0 0.254856 -2.405762 0.000022 3 1 0 2.418061 -1.074148 0.000102 4 1 0 1.956025 1.423608 0.000021 5 1 0 -0.278793 2.631167 -0.000047 6 1 0 -2.210895 0.982163 0.000019 7 5 0 -0.152865 1.442885 -0.000015 8 5 0 -1.173147 -0.853826 0.000004 9 5 0 1.326016 -0.589065 0.000024 10 7 0 -1.288112 0.572200 0.000026 11 7 0 0.148509 -1.401627 -0.000044 12 7 0 1.139601 0.829431 -0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684361 5.2683773 2.6342034 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 197.7427353262 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.85D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27364700. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684588572 A.U. after 12 cycles NFock= 12 Conv=0.64D-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 2.73D+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 3.07D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 8.61D-05 1.86D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.81D-08 4.43D-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= 4.84D-14 4.15D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -14.31545 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55132 Alpha occ. eigenvalues -- -0.52455 -0.52454 -0.43400 -0.43399 -0.43197 Alpha occ. eigenvalues -- -0.38649 -0.36129 -0.31995 -0.31994 -0.27591 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08952 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12496 0.16903 0.19643 0.19643 0.24253 Alpha virt. eigenvalues -- 0.27182 0.27183 0.28705 0.34560 0.34564 Alpha virt. eigenvalues -- 0.42107 0.45497 0.45498 0.47911 0.47914 Alpha virt. eigenvalues -- 0.50084 0.55302 0.55304 0.63676 0.67010 Alpha virt. eigenvalues -- 0.76387 0.76396 0.79018 0.79019 0.83801 Alpha virt. eigenvalues -- 0.83802 0.87428 0.88027 0.88492 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07219 1.07220 1.09347 Alpha virt. eigenvalues -- 1.11080 1.12903 1.20958 1.20958 1.24711 Alpha virt. eigenvalues -- 1.24713 1.30855 1.30855 1.31031 1.42170 Alpha virt. eigenvalues -- 1.42172 1.49852 1.66268 1.74471 1.74472 Alpha virt. eigenvalues -- 1.80263 1.80266 1.84795 1.84795 1.91398 Alpha virt. eigenvalues -- 1.93276 1.93277 1.98900 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29921 2.32516 2.33069 2.33069 2.34731 Alpha virt. eigenvalues -- 2.34732 2.35655 2.37692 2.37693 2.44112 Alpha virt. eigenvalues -- 2.47244 2.49615 2.49617 2.59834 2.59835 Alpha virt. eigenvalues -- 2.71119 2.71119 2.73524 2.90051 2.90052 Alpha virt. eigenvalues -- 2.90128 3.11325 3.14819 3.14820 3.15236 Alpha virt. eigenvalues -- 3.44216 3.44216 3.56570 3.62910 3.62912 Alpha virt. eigenvalues -- 4.02025 4.16617 4.16617 4.31297 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31547 -14.31547 -14.31545 -6.74680 -6.74679 1 1 H 1S 0.00001 0.00000 0.00001 -0.00044 -0.00032 2 2S 0.00002 0.00004 0.00004 0.00393 0.00123 3 3PX -0.00002 0.00000 -0.00001 -0.00003 -0.00003 4 3PY 0.00000 0.00000 -0.00002 -0.00005 0.00009 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00021 0.00008 0.00003 -0.00021 -0.00009 7 2S -0.00040 -0.00019 -0.00010 0.00030 -0.00024 8 3PX 0.00001 0.00000 0.00000 0.00015 -0.00035 9 3PY -0.00010 -0.00002 0.00001 0.00028 -0.00012 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00001 0.00001 0.00000 -0.00078 0.00035 12 2S 0.00002 0.00004 0.00003 0.00372 0.00163 13 3PX 0.00001 0.00002 0.00000 -0.00004 0.00015 14 3PY 0.00000 -0.00001 0.00000 0.00002 -0.00004 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.00006 0.00021 0.00003 -0.00021 -0.00008 17 2S 0.00009 -0.00043 -0.00010 0.00034 -0.00002 18 3PX -0.00004 0.00007 -0.00001 -0.00014 -0.00032 19 3PY -0.00002 0.00005 -0.00001 -0.00029 0.00040 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00001 0.00001 -0.00050 -0.00061 22 2S 0.00002 0.00004 0.00004 0.00389 0.00106 23 3PX 0.00000 -0.00001 0.00000 0.00003 -0.00005 24 3PY -0.00001 0.00001 0.00002 0.00004 -0.00012 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 -0.00001 0.00022 -0.00022 -0.00005 27 2S -0.00002 -0.00003 -0.00045 0.00008 0.00050 28 3PX 0.00002 0.00003 -0.00009 0.00015 0.00033 29 3PY 0.00000 -0.00002 0.00004 -0.00003 0.00002 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00001 0.00001 0.43637 0.74480 32 2S -0.00004 0.00015 0.00019 0.02497 0.04245 33 2PX -0.00010 0.00038 -0.00028 0.00011 0.00022 34 2PY 0.00005 -0.00017 -0.00029 -0.00133 -0.00144 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00026 -0.00040 -0.00054 -0.00310 -0.00823 37 3PX 0.00008 -0.00027 0.00022 0.00029 0.00057 38 3PY -0.00011 0.00004 0.00014 -0.00567 0.00032 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00009 0.00021 0.00021 -0.00369 -0.00643 41 4YY -0.00001 0.00002 0.00009 -0.00324 -0.00676 42 4ZZ 0.00002 -0.00004 -0.00006 -0.00447 -0.00768 43 4XY 0.00004 -0.00015 0.00017 -0.00020 0.00033 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 0.00001 0.35791 0.35392 47 2S 0.00015 0.00006 0.00019 0.02050 0.02019 48 2PX 0.00036 0.00015 0.00002 0.00095 0.00070 49 2PY -0.00015 -0.00007 0.00041 0.00073 0.00039 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00048 -0.00003 -0.00053 -0.00215 -0.00353 52 3PX -0.00025 -0.00002 0.00005 0.00466 0.00145 53 3PY 0.00013 0.00012 -0.00026 0.00371 -0.00001 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00023 0.00008 0.00000 -0.00256 -0.00339 56 4YY 0.00001 -0.00002 0.00030 -0.00294 -0.00270 57 4ZZ -0.00005 -0.00001 -0.00006 -0.00365 -0.00364 58 4XY -0.00013 -0.00004 -0.00005 0.00029 0.00010 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 0.00000 0.81689 -0.55281 62 2S 0.00011 0.00022 0.00005 0.04663 -0.03144 63 2PX -0.00031 -0.00018 -0.00006 -0.00180 0.00065 64 2PY -0.00034 0.00032 0.00003 0.00079 -0.00032 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00032 -0.00065 0.00000 -0.00767 0.00738 67 3PX 0.00020 0.00007 -0.00006 -0.00393 -0.00420 68 3PY 0.00027 -0.00021 0.00002 0.00169 0.00158 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00018 0.00004 0.00001 -0.00689 0.00541 71 4YY -0.00001 0.00031 0.00003 -0.00694 0.00497 72 4ZZ -0.00003 -0.00007 0.00000 -0.00840 0.00573 73 4XY 0.00018 0.00002 0.00001 -0.00007 -0.00047 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 -0.04052 -0.10180 0.98652 0.00003 -0.00028 77 2S -0.00139 -0.00351 0.03463 0.00096 0.00017 78 2PX 0.00002 0.00006 -0.00041 0.00029 0.00024 79 2PY -0.00001 -0.00003 0.00018 -0.00011 -0.00003 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00023 -0.00056 0.00438 -0.00843 -0.00165 82 3PX -0.00005 -0.00013 0.00001 -0.00404 -0.00244 83 3PY 0.00005 0.00004 -0.00001 0.00160 0.00012 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00033 0.00080 -0.00839 0.00027 -0.00029 86 4YY 0.00032 0.00086 -0.00856 0.00042 -0.00020 87 4ZZ 0.00036 0.00090 -0.00840 0.00060 0.00026 88 4XY 0.00003 0.00002 -0.00011 0.00012 0.00021 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 0.93931 0.31290 0.07088 -0.00010 0.00017 92 2S 0.03295 0.01103 0.00254 0.00089 0.00041 93 2PX 0.00005 0.00001 0.00000 0.00005 -0.00017 94 2PY -0.00043 -0.00013 -0.00002 0.00037 0.00001 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00421 0.00133 0.00023 -0.00788 -0.00354 97 3PX 0.00000 -0.00001 0.00003 -0.00054 0.00215 98 3PY 0.00007 -0.00008 -0.00011 -0.00479 -0.00080 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.00818 -0.00274 -0.00064 0.00034 0.00034 101 4YY -0.00792 -0.00270 -0.00065 0.00002 0.00031 102 4ZZ -0.00801 -0.00265 -0.00058 0.00063 0.00018 103 4XY -0.00003 -0.00003 0.00002 0.00015 -0.00023 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 -0.31825 0.93647 0.08357 -0.00013 0.00004 107 2S -0.01112 0.03288 0.00299 0.00088 0.00034 108 2PX -0.00013 0.00034 0.00002 -0.00026 -0.00022 109 2PY -0.00009 0.00025 0.00001 -0.00028 0.00015 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00149 0.00415 0.00029 -0.00776 -0.00297 112 3PX 0.00007 -0.00001 0.00010 0.00336 0.00286 113 3PY 0.00008 0.00000 0.00005 0.00351 -0.00155 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00270 -0.00800 -0.00077 0.00001 0.00041 116 4YY 0.00270 -0.00809 -0.00074 0.00028 -0.00010 117 4ZZ 0.00273 -0.00798 -0.00069 0.00063 0.00020 118 4XY -0.00007 0.00013 0.00000 -0.00018 -0.00013 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 -0.00066 0.01313 0.00948 0.00985 -0.01442 2 2S 0.00026 -0.00101 -0.00139 -0.00146 -0.00449 3 3PX 0.00014 0.00146 0.00191 0.00054 -0.00177 4 3PY 0.00007 0.00106 -0.00012 0.00185 -0.00129 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.00001 0.07132 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120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00009 Gross orbital populations: 1 1 1 H 1S 0.52875 2 2S 0.55189 3 3PX 0.00350 4 3PY 0.00205 5 3PZ 0.00052 6 2 H 1S 0.52086 7 2S 0.20148 8 3PX 0.00609 9 3PY 0.01419 10 3PZ 0.00700 11 3 H 1S 0.52875 12 2S 0.55190 13 3PX 0.00435 14 3PY 0.00120 15 3PZ 0.00052 16 4 H 1S 0.52086 17 2S 0.20148 18 3PX 0.01141 19 3PY 0.00887 20 3PZ 0.00700 21 5 H 1S 0.52875 22 2S 0.55190 23 3PX 0.00048 24 3PY 0.00508 25 3PZ 0.00052 26 6 H 1S 0.52086 27 2S 0.20149 28 3PX 0.01292 29 3PY 0.00736 30 3PZ 0.00700 31 7 B 1S 1.99177 32 2S 0.54677 33 2PX 0.60023 34 2PY 0.64552 35 2PZ 0.25163 36 3S 0.24549 37 3PX 0.04020 38 3PY 0.11814 39 3PZ 0.16729 40 4XX 0.02929 41 4YY 0.02284 42 4ZZ -0.02133 43 4XY 0.03287 44 4XZ 0.01619 45 4YZ 0.00561 46 8 B 1S 1.99177 47 2S 0.54678 48 2PX 0.62999 49 2PY 0.61578 50 2PZ 0.25164 51 3S 0.24543 52 3PX 0.09139 53 3PY 0.06687 54 3PZ 0.16725 55 4XX 0.02694 56 4YY 0.02897 57 4ZZ -0.02133 58 4XY 0.02910 59 4XZ 0.00924 60 4YZ 0.01257 61 9 B 1S 1.99177 62 2S 0.54677 63 2PX 0.63842 64 2PY 0.60735 65 2PZ 0.25163 66 3S 0.24549 67 3PX 0.10593 68 3PY 0.05247 69 3PZ 0.16728 70 4XX 0.02497 71 4YY 0.02939 72 4ZZ -0.02133 73 4XY 0.03065 74 4XZ 0.00728 75 4YZ 0.01453 76 10 N 1S 1.99164 77 2S 0.77181 78 2PX 0.82005 79 2PY 0.87414 80 2PZ 0.86381 81 3S 0.79872 82 3PX 0.34767 83 3PY 0.33776 84 3PZ 0.68627 85 4XX -0.00499 86 4YY -0.00448 87 4ZZ -0.01870 88 4XY 0.00582 89 4XZ 0.00065 90 4YZ 0.00104 91 11 N 1S 1.99164 92 2S 0.77181 93 2PX 0.88654 94 2PY 0.80765 95 2PZ 0.86380 96 3S 0.79867 97 3PX 0.33548 98 3PY 0.34995 99 3PZ 0.68628 100 4XX -0.00307 101 4YY -0.00383 102 4ZZ -0.01870 103 4XY 0.00325 104 4XZ 0.00113 105 4YZ 0.00056 106 12 N 1S 1.99164 107 2S 0.77181 108 2PX 0.83469 109 2PY 0.85949 110 2PZ 0.86380 111 3S 0.79866 112 3PX 0.34497 113 3PY 0.34044 114 3PZ 0.68628 115 4XX -0.00575 116 4YY -0.00552 117 4ZZ -0.01870 118 4XY 0.00762 119 4XZ 0.00075 120 4YZ 0.00093 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779594 -0.003444 -0.000098 0.000008 -0.000098 -0.003443 2 H -0.003444 0.455283 -0.003445 -0.000108 0.000008 -0.000108 3 H -0.000098 -0.003445 0.779563 -0.003445 -0.000098 0.000008 4 H 0.000008 -0.000108 -0.003445 0.455285 -0.003445 -0.000108 5 H -0.000098 0.000008 -0.000098 -0.003445 0.779572 -0.003444 6 H -0.003443 -0.000108 0.000008 -0.000108 -0.003444 0.455300 7 B 0.002907 0.000834 0.002906 -0.030039 0.383126 -0.030044 8 B 0.383114 -0.030034 0.002907 0.000833 0.002907 -0.030032 9 B 0.002909 -0.030042 0.383126 -0.030040 0.002907 0.000833 10 N -0.037336 0.002242 -0.000062 0.002242 -0.037328 0.356176 11 N -0.037332 0.356181 -0.037318 0.002242 -0.000062 0.002241 12 N -0.000062 0.002242 -0.037321 0.356184 -0.037322 0.002241 7 8 9 10 11 12 1 H 0.002907 0.383114 0.002909 -0.037336 -0.037332 -0.000062 2 H 0.000834 -0.030034 -0.030042 0.002242 0.356181 0.002242 3 H 0.002906 0.002907 0.383126 -0.000062 -0.037318 -0.037321 4 H -0.030039 0.000833 -0.030040 0.002242 0.002242 0.356184 5 H 0.383126 0.002907 0.002907 -0.037328 -0.000062 -0.037322 6 H -0.030044 -0.030032 0.000833 0.356176 0.002241 0.002241 7 B 3.477646 -0.009069 -0.009051 0.460169 -0.017050 0.460203 8 B -0.009069 3.477534 -0.009054 0.460141 0.460183 -0.017040 9 B -0.009051 -0.009054 3.477673 -0.017057 0.460206 0.460168 10 N 0.460169 0.460141 -0.017057 6.335222 -0.026594 -0.026616 11 N -0.017050 0.460183 0.460206 -0.026594 6.335091 -0.026628 12 N 0.460203 -0.017040 0.460168 -0.026616 -0.026628 6.335082 Mulliken charges: 1 1 H -0.086718 2 H 0.250393 3 H -0.086724 4 H 0.250390 5 H -0.086723 6 H 0.250379 7 B 0.307462 8 B 0.307610 9 B 0.307420 10 N -0.471199 11 N -0.471158 12 N -0.471132 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220739 8 B 0.220892 9 B 0.220697 10 N -0.220820 11 N -0.220765 12 N -0.220742 APT charges: 1 1 H -0.206422 2 H 0.188912 3 H -0.206373 4 H 0.188872 5 H -0.206380 6 H 0.188837 7 B 0.837976 8 B 0.837892 9 B 0.838079 10 N -0.820433 11 N -0.820530 12 N -0.820432 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B 0.631597 8 B 0.631470 9 B 0.631706 10 N -0.631595 11 N -0.631618 12 N -0.631559 Electronic spatial extent (au): = 476.2634 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= -33.2432 YY= -33.2434 ZZ= -36.8215 XY= 0.0003 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1928 YY= 1.1926 ZZ= -2.3854 XY= 0.0003 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.4809 YYY= -13.6768 ZZZ= 0.0000 XYY= 4.4810 XXY= 13.6760 XXZ= -0.0002 XZZ= -0.0003 YZZ= -0.0002 YYZ= 0.0006 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8724 YYYY= -303.8711 ZZZZ= -36.6050 XXXY= 0.0010 XXXZ= -0.0006 YYYX= 0.0014 YYYZ= -0.0002 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -101.2908 XXZZ= -61.7556 YYZZ= -61.7557 XXYZ= 0.0008 YYXZ= 0.0001 ZZXY= 0.0003 N-N= 1.977427353262D+02 E-N=-9.594877970803D+02 KE= 2.403795705756D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.315470 21.954824 2 O -14.315467 21.954802 3 O -14.315455 21.954802 4 O -6.746800 10.796439 5 O -6.746792 10.795100 6 O -6.746789 10.794963 7 O -0.888513 1.824994 8 O -0.835119 1.979204 9 O -0.835115 1.979202 10 O -0.551316 1.276448 11 O -0.524546 1.473061 12 O -0.524542 1.473055 13 O -0.433995 1.481276 14 O -0.433994 1.481267 15 O -0.431973 1.596568 16 O -0.386487 0.902873 17 O -0.361289 1.143153 18 O -0.319949 1.188442 19 O -0.319944 1.188447 20 O -0.275907 1.475420 21 O -0.275902 1.475447 22 V 0.024218 1.052947 23 V 0.024221 1.052964 24 V 0.089519 1.039863 25 V 0.118238 1.085622 26 V 0.118244 1.085619 27 V 0.124959 1.392418 28 V 0.169029 1.092015 29 V 0.196426 1.111780 30 V 0.196434 1.111788 31 V 0.242525 0.752742 32 V 0.271822 1.069779 33 V 0.271826 1.069790 34 V 0.287052 1.027210 35 V 0.345598 1.607699 36 V 0.345639 1.608002 37 V 0.421066 1.588717 38 V 0.454975 1.253643 39 V 0.454977 1.253644 40 V 0.479107 1.517041 41 V 0.479136 1.517001 42 V 0.500843 1.391422 43 V 0.553022 2.133051 44 V 0.553038 2.133009 45 V 0.636759 3.007620 46 V 0.670100 2.913793 47 V 0.763869 2.073325 48 V 0.763964 2.073193 49 V 0.790178 2.857777 50 V 0.790185 2.857755 51 V 0.838014 2.552460 52 V 0.838017 2.552469 53 V 0.874280 1.927887 54 V 0.880273 2.876445 55 V 0.884923 2.845545 56 V 0.889107 2.602023 57 V 0.889110 2.602063 58 V 1.020899 2.261559 59 V 1.072192 2.407062 60 V 1.072200 2.407026 61 V 1.093473 2.039153 62 V 1.110802 2.632565 63 V 1.129033 2.032558 64 V 1.209575 2.101113 65 V 1.209579 2.101115 66 V 1.247112 2.313087 67 V 1.247129 2.313125 68 V 1.308548 2.291376 69 V 1.308551 2.291378 70 V 1.310309 2.176783 71 V 1.421699 2.745390 72 V 1.421721 2.745346 73 V 1.498520 2.514549 74 V 1.662683 3.325410 75 V 1.744711 3.159472 76 V 1.744718 3.159572 77 V 1.802626 3.023677 78 V 1.802664 3.023542 79 V 1.847949 2.817955 80 V 1.847951 2.817963 81 V 1.913975 2.886401 82 V 1.932762 3.310360 83 V 1.932774 3.310368 84 V 1.989003 3.270317 85 V 2.148711 3.311190 86 V 2.148714 3.311195 87 V 2.299214 3.603815 88 V 2.325158 3.124082 89 V 2.330689 3.547962 90 V 2.330692 3.547959 91 V 2.347314 3.141236 92 V 2.347316 3.141238 93 V 2.356553 3.796372 94 V 2.376922 3.711596 95 V 2.376928 3.711594 96 V 2.441120 3.419805 97 V 2.472437 3.627342 98 V 2.496155 3.784020 99 V 2.496168 3.783987 100 V 2.598344 3.553881 101 V 2.598347 3.553883 102 V 2.711186 4.140346 103 V 2.711190 4.140367 104 V 2.735244 3.729288 105 V 2.900515 4.501318 106 V 2.900519 4.501328 107 V 2.901285 4.661244 108 V 3.113254 4.563981 109 V 3.148195 4.609138 110 V 3.148200 4.609152 111 V 3.152357 5.005682 112 V 3.442158 5.692309 113 V 3.442164 5.692268 114 V 3.565703 6.697042 115 V 3.629105 7.638175 116 V 3.629118 7.638139 117 V 4.020254 7.867551 118 V 4.166167 9.795210 119 V 4.166174 9.795205 120 V 4.312971 8.870521 Total kinetic energy from orbitals= 2.403795705756D+02 Exact polarizability: 62.448 0.001 62.446 0.000 0.000 27.641 Approx polarizability: 84.828 0.001 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: BorazineOptFreq Storage needed: 43764 in NPA, 58119 in NBO ( 917503184 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) 0.00028 2.76801 4 H 1 py Ryd( 2p) 0.00015 2.59473 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 2.51709 9 H 2 py Ryd( 2p) 0.00053 3.08629 10 H 2 pz Ryd( 2p) 0.00039 2.26809 11 H 3 S Val( 1S) 1.07585 0.01000 12 H 3 S Ryd( 2S) 0.00025 0.73747 13 H 3 px Ryd( 2p) 0.00035 2.87034 14 H 3 py Ryd( 2p) 0.00008 2.49239 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 0.62900 18 H 4 px Ryd( 2p) 0.00047 2.89118 19 H 4 py Ryd( 2p) 0.00041 2.71220 20 H 4 pz Ryd( 2p) 0.00039 2.26810 21 H 5 S Val( 1S) 1.07585 0.01000 22 H 5 S Ryd( 2S) 0.00025 0.73747 23 H 5 px Ryd( 2p) 0.00001 2.40575 24 H 5 py Ryd( 2p) 0.00041 2.95698 25 H 5 pz Ryd( 2p) 0.00001 2.22599 26 H 6 S Val( 1S) 0.56574 0.16527 27 H 6 S Ryd( 2S) 0.00101 0.62901 28 H 6 px Ryd( 2p) 0.00050 2.99680 29 H 6 py Ryd( 2p) 0.00038 2.60658 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 3.14034 35 B 7 px Val( 2p) 0.48211 0.19168 36 B 7 px Ryd( 3p) 0.00484 0.45114 37 B 7 py Val( 2p) 0.75699 0.19953 38 B 7 py Ryd( 3p) 0.00327 0.61989 39 B 7 pz Val( 2p) 0.37017 0.01427 40 B 7 pz Ryd( 3p) 0.00048 0.44321 41 B 7 dxy Ryd( 3d) 0.00188 2.03963 42 B 7 dxz Ryd( 3d) 0.00117 1.57892 43 B 7 dyz Ryd( 3d) 0.00057 1.50876 44 B 7 dx2y2 Ryd( 3d) 0.00139 2.24715 45 B 7 dz2 Ryd( 3d) 0.00050 1.90432 46 B 8 S Cor( 1S) 1.99917 -6.65183 47 B 8 S Val( 2S) 0.62939 0.07002 48 B 8 S Ryd( 3S) 0.00092 0.77019 49 B 8 S Ryd( 4S) 0.00018 3.14034 50 B 8 px Val( 2p) 0.66275 0.19684 51 B 8 px Ryd( 3p) 0.00381 0.56208 52 B 8 py Val( 2p) 0.57634 0.19439 53 B 8 py Ryd( 3p) 0.00430 0.50905 54 B 8 pz Val( 2p) 0.37015 0.01428 55 B 8 pz Ryd( 3p) 0.00048 0.44324 56 B 8 dxy Ryd( 3d) 0.00142 2.23566 57 B 8 dxz Ryd( 3d) 0.00078 1.53281 58 B 8 dyz Ryd( 3d) 0.00096 1.55488 59 B 8 dx2y2 Ryd( 3d) 0.00185 2.05114 60 B 8 dz2 Ryd( 3d) 0.00050 1.90434 61 B 9 S Cor( 1S) 1.99917 -6.65184 62 B 9 S Val( 2S) 0.62940 0.07001 63 B 9 S Ryd( 3S) 0.00092 0.77015 64 B 9 S Ryd( 4S) 0.00018 3.14034 65 B 9 px Val( 2p) 0.71379 0.19830 66 B 9 px Ryd( 3p) 0.00352 0.59336 67 B 9 py Val( 2p) 0.52531 0.19291 68 B 9 py Ryd( 3p) 0.00459 0.47766 69 B 9 pz Val( 2p) 0.37016 0.01426 70 B 9 pz Ryd( 3p) 0.00048 0.44325 71 B 9 dxy Ryd( 3d) 0.00161 2.15488 72 B 9 dxz Ryd( 3d) 0.00067 1.51980 73 B 9 dyz Ryd( 3d) 0.00107 1.56788 74 B 9 dx2y2 Ryd( 3d) 0.00166 2.13188 75 B 9 dz2 Ryd( 3d) 0.00050 1.90433 76 N 10 S Cor( 1S) 1.99943 -14.13063 77 N 10 S Val( 2S) 1.38326 -0.58957 78 N 10 S Ryd( 3S) 0.00034 1.59039 79 N 10 S Ryd( 4S) 0.00002 3.78979 80 N 10 px Val( 2p) 1.50522 -0.23293 81 N 10 px Ryd( 3p) 0.00214 1.26012 82 N 10 py Val( 2p) 1.58268 -0.27204 83 N 10 py Ryd( 3p) 0.00118 1.17537 84 N 10 pz Val( 2p) 1.62705 -0.22312 85 N 10 pz Ryd( 3p) 0.00006 0.82006 86 N 10 dxy Ryd( 3d) 0.00028 2.64617 87 N 10 dxz Ryd( 3d) 0.00007 1.95045 88 N 10 dyz Ryd( 3d) 0.00005 1.97684 89 N 10 dx2y2 Ryd( 3d) 0.00026 2.62692 90 N 10 dz2 Ryd( 3d) 0.00040 2.36136 91 N 11 S Cor( 1S) 1.99943 -14.13064 92 N 11 S Val( 2S) 1.38325 -0.58958 93 N 11 S Ryd( 3S) 0.00034 1.59068 94 N 11 S Ryd( 4S) 0.00002 3.78952 95 N 11 px Val( 2p) 1.60044 -0.28101 96 N 11 px Ryd( 3p) 0.00096 1.15592 97 N 11 py Val( 2p) 1.48747 -0.22398 98 N 11 py Ryd( 3p) 0.00236 1.27959 99 N 11 pz Val( 2p) 1.62704 -0.22313 100 N 11 pz Ryd( 3p) 0.00005 0.82007 101 N 11 dxy Ryd( 3d) 0.00015 2.54993 102 N 11 dxz Ryd( 3d) 0.00004 1.98287 103 N 11 dyz Ryd( 3d) 0.00007 1.94441 104 N 11 dx2y2 Ryd( 3d) 0.00038 2.72315 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 1.59080 109 N 12 S Ryd( 4S) 0.00002 3.78940 110 N 12 px Val( 2p) 1.52620 -0.24353 111 N 12 px Ryd( 3p) 0.00188 1.23720 112 N 12 py Val( 2p) 1.56171 -0.26145 113 N 12 py Ryd( 3p) 0.00144 1.19830 114 N 12 pz Val( 2p) 1.62705 -0.22312 115 N 12 pz Ryd( 3p) 0.00005 0.82005 116 N 12 dxy Ryd( 3d) 0.00037 2.71351 117 N 12 dxz Ryd( 3d) 0.00006 1.95760 118 N 12 dyz Ryd( 3d) 0.00005 1.96967 119 N 12 dx2y2 Ryd( 3d) 0.00017 2.55955 120 N 12 dz2 Ryd( 3d) 0.00040 2.36135 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 2.23866 0.01521 4.25304 B 8 0.74699 1.99917 2.23863 0.01520 4.25301 B 9 0.74697 1.99917 2.23866 0.01521 4.25303 N 10 -1.10241 1.99943 6.09820 0.00478 8.10241 N 11 -1.10242 1.99943 6.09821 0.00478 8.10242 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 40.69826 1.30174 6 12 0 3 3 3 0.03 2(2) 1.90 40.69826 1.30174 6 12 0 3 3 3 0.03 3(1) 1.80 41.27976 0.72024 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28397 ( 97.613% of 30) ================== ============================ Total Lewis 41.27976 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67699 ( 1.612% of 42) Rydberg non-Lewis 0.04325 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72024 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98670) BD ( 1) H 1 - B 8 ( 54.03%) 0.7351* H 1 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0155 0.0113 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 -0.6386 0.0218 -0.4648 0.0158 0.0000 0.0000 0.0225 0.0000 0.0000 0.0073 -0.0098 2. (1.98495) BD ( 1) H 2 - N 11 ( 28.08%) 0.5299* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0031 -0.0294 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 -0.0925 -0.0014 0.8734 0.0130 0.0000 0.0000 0.0026 0.0000 0.0000 0.0119 0.0119 3. (1.98670) BD ( 1) H 3 - B 9 ( 54.03%) 0.7351* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0175 0.0078 0.0000 ( 45.97%) 0.6780* B 9 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.7218 -0.0246 -0.3207 0.0109 0.0000 0.0000 -0.0175 0.0000 0.0000 0.0158 -0.0098 4. (1.98495) BD ( 1) H 4 - N 12 ( 28.08%) 0.5299* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0239 -0.0174 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 0.7101 0.0105 0.5168 0.0077 0.0000 0.0000 0.0116 0.0000 0.0000 0.0037 -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 0.0020 -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 -0.0832 0.0028 0.7855 -0.0267 0.0000 0.0000 -0.0049 0.0000 0.0000 -0.0231 -0.0098 6. (1.98495) BD ( 1) H 6 - N 10 ( 28.08%) 0.5299* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0270 0.0120 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 0.8026 0.0119 -0.3566 -0.0053 0.0000 0.0000 0.0090 0.0000 0.0000 -0.0082 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 -0.6541 -0.0578 -0.5038 0.0024 0.0000 0.0000 0.0444 0.0000 0.0000 0.0084 -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 0.5958 -0.0146 0.5090 0.0064 0.0000 0.0000 0.0071 0.0000 0.0000 0.0013 -0.0085 8. (1.98438) BD ( 1) B 7 - N 12 ( 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 -0.7452 -0.0560 0.3556 -0.0144 0.0000 0.0000 0.0371 0.0000 0.0000 -0.0259 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 0.6893 -0.0129 -0.3729 -0.0093 0.0000 0.0000 0.0059 0.0000 0.0000 -0.0041 0.0085 9. (1.82091) BD ( 2) B 7 - N 12 ( 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 0.0515 -0.0334 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 -0.0040 -0.0023 0.0000 0.0000 10. (1.98438) BD ( 1) B 8 - N 10 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0647 0.0405 -0.8231 -0.0413 0.0000 0.0000 0.0039 0.0000 0.0000 0.0450 0.0206 ( 76.47%) 0.8745* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.0217 0.0145 0.7833 -0.0066 0.0000 0.0000 0.0006 0.0000 0.0000 0.0072 0.0085 11. (1.82090) BD ( 2) B 8 - N 10 ( 11.79%) 0.3433* B 8 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0032 0.0613 0.0000 0.0000 ( 88.21%) 0.9392* N 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0040 -0.0023 0.0000 0.0000 12. (1.98438) BD ( 1) B 8 - N 11 ( 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 -0.7634 -0.0268 0.3146 0.0512 0.0000 0.0000 0.0295 0.0000 0.0000 -0.0343 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 0.7387 -0.0018 -0.2615 0.0158 0.0000 0.0000 0.0047 0.0000 0.0000 -0.0055 0.0085 13. (1.98438) BD ( 1) B 9 - N 11 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.6805 -0.0155 -0.4676 -0.0557 -0.0001 0.0000 0.0409 0.0000 0.0000 0.0192 -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 0.6676 0.0016 0.4105 -0.0158 0.0000 0.0000 0.0065 0.0000 0.0000 0.0031 -0.0085 14. (1.82091) 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 -0.0001 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0547 -0.0279 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 0.0000 0.0046 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 0.1093 -0.0310 -0.8184 -0.0488 0.0000 0.0000 0.0149 0.0000 0.0000 0.0427 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 -0.1429 -0.0128 0.7705 -0.0095 0.0000 0.0000 0.0024 0.0000 0.0000 0.0068 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 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99943) CR ( 1) N 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99943) CR ( 1) N 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00025) RY*( 1) H 1 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0281 -0.0204 0.0000 23. (0.00001) RY*( 2) H 1 s( 0.10%)p99.99( 99.90%) 24. (0.00001) RY*( 3) H 1 s( 0.05%)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 0.0126 -0.1189 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 0.9944 0.1053 0.0000 29. (0.00001) RY*( 4) H 2 s( 1.52%)p64.94( 98.48%) 30. (0.00026) RY*( 1) H 3 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0318 -0.0141 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 0.0966 0.0704 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 -0.5885 0.8085 0.0000 37. (0.00001) RY*( 4) H 4 s( 1.52%)p64.94( 98.48%) 38. (0.00025) RY*( 1) H 5 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0036 0.0346 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 -0.1093 0.0485 0.0000 43. (0.00039) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 44. (0.00035) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.4060 0.9139 0.0000 45. (0.00001) RY*( 4) H 6 s( 1.52%)p64.92( 98.48%) 46. (0.00332) RY*( 1) B 7 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 0.0042 0.0945 -0.0401 -0.8891 0.0000 0.0000 -0.0926 0.0000 0.0000 -0.4323 -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 -0.0814 0.9910 -0.0086 0.1053 0.0000 0.0000 -0.0131 0.0001 0.0000 0.0030 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 0.9941 0.0960 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 0.0031 -0.0180 -0.0296 0.1703 0.0000 0.0000 -0.0670 0.0000 0.0000 -0.3117 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 0.0002 0.0000 0.0573 0.0181 0.0061 0.0020 0.0000 0.0000 0.9760 0.0000 0.0000 -0.2091 0.0000 51. (0.00021) RY*( 6) B 7 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 -0.0008 0.0143 0.0077 -0.1346 0.0000 0.0001 0.0708 0.0000 0.0000 0.3305 0.0136 52. (0.00012) RY*( 7) B 7 s( 0.00%)p 1.00( 63.30%)d 0.58( 36.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7956 0.0000 0.0456 -0.6041 0.0000 0.0000 53. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 36.82%)d 1.72( 63.18%) 54. (0.00000) RY*( 9) B 7 s( 26.30%)p 0.57( 14.95%)d 2.23( 58.74%) 55. (0.00001) RY*(10) B 7 s( 0.18%)p 1.46( 0.26%)d99.99( 99.56%) 56. (0.00332) RY*( 1) B 8 s( 0.11%)p99.99( 80.12%)d99.99( 19.77%) 0.0000 -0.0053 0.0130 0.0299 0.0326 0.7230 0.0237 0.5262 0.0000 0.0000 0.4207 0.0000 0.0000 0.1359 -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 0.0481 -0.5864 -0.0661 0.8058 0.0000 0.0001 0.0041 0.0000 0.0000 -0.0128 0.0000 58. (0.00202) RY*( 3) B 8 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0167 0.0000 -0.5802 0.8129 0.0000 0.0000 59. (0.00072) RY*( 4) B 8 s( 86.72%)p 0.03( 3.01%)d 0.12( 10.27%) 0.0000 0.0144 0.9311 0.0053 0.0240 -0.1383 0.0175 -0.1007 0.0000 0.0000 0.3035 0.0000 0.0000 0.0983 0.0306 60. (0.00042) RY*( 5) B 8 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0002 -0.0001 0.0339 0.0106 -0.0466 -0.0147 0.0000 0.0000 0.3069 0.0000 0.0000 -0.9498 0.0001 61. (0.00021) RY*( 6) B 8 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1352 0.9213 -0.0062 0.1095 -0.0045 0.0797 0.0000 -0.0002 -0.3216 -0.0001 0.0000 -0.1040 0.0136 62. (0.00012) RY*( 7) B 8 s( 0.00%)p 1.00( 63.30%)d 0.58( 36.70%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0025 0.7956 0.0000 0.5007 0.3411 0.0000 0.0000 63. (0.00000) RY*( 8) B 8 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.72%) 64. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 36.82%)d 1.72( 63.18%) 65. (0.00001) RY*(10) B 8 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 66. (0.00332) RY*( 1) B 9 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0299 -0.0368 -0.8172 0.0164 0.3630 0.0000 0.0000 -0.3281 0.0000 0.0000 0.2964 -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 -0.0332 0.4045 -0.0748 0.9107 0.0000 0.0000 -0.0090 0.0000 0.0000 -0.0100 0.0000 68. (0.00202) RY*( 3) B 9 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0159 0.0000 0.4140 0.9089 0.0000 0.0000 69. (0.00072) RY*( 4) B 9 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0055 -0.0272 0.1565 0.0121 -0.0695 0.0000 0.0001 -0.2366 0.0000 0.0000 0.2137 0.0306 70. (0.00042) RY*( 5) B 9 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0234 0.0074 0.0527 0.0166 0.0000 0.0000 0.6691 0.0000 0.0001 0.7407 0.0000 71. (0.00021) RY*( 6) B 9 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 0.0071 -0.1237 -0.0031 0.0550 0.0000 -0.0004 0.2508 0.0001 -0.0001 -0.2265 0.0135 72. (0.00012) RY*( 7) B 9 s( 0.00%)p 1.00( 63.33%)d 0.58( 36.67%) 0.0000 0.0000 0.0000 0.0004 0.0000 -0.0001 0.0000 0.0000 0.0026 0.7958 0.0001 -0.5458 0.2623 -0.0001 0.0000 73. (0.00000) RY*( 8) B 9 s( 26.29%)p 0.57( 14.99%)d 2.23( 58.72%) 74. (0.00000) RY*( 9) B 9 s( 0.00%)p 1.00( 36.80%)d 1.72( 63.20%) 75. (0.00001) RY*(10) B 9 s( 0.18%)p 1.23( 0.23%)d99.99( 99.59%) 76. (0.00156) RY*( 1) N 10 s( 0.72%)p99.99( 92.49%)d 9.48( 6.79%) 0.0000 -0.0249 0.0788 -0.0182 -0.0036 -0.8788 0.0016 0.3905 0.0000 0.0000 0.1934 0.0000 0.0000 -0.1747 -0.0002 77. (0.00095) RY*( 2) N 10 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0004 0.4041 0.0009 0.9095 0.0000 0.0000 -0.0656 0.0000 0.0000 -0.0725 0.0000 78. (0.00010) RY*( 3) N 10 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8799 0.1929 -0.0046 -0.0313 0.0021 0.0138 0.0000 0.0000 -0.2814 0.0000 0.0000 0.2544 -0.2086 79. (0.00009) RY*( 4) N 10 s( 0.00%)p 1.00( 58.14%)d 0.72( 41.86%) 80. (0.00004) RY*( 5) N 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 81. (0.00003) RY*( 6) N 10 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 82. (0.00002) RY*( 7) N 10 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 83. (0.00000) RY*( 8) N 10 s( 0.00%)p 1.00( 41.86%)d 1.39( 58.14%) 84. (0.00001) RY*( 9) N 10 s( 13.26%)p 0.54( 7.22%)d 5.99( 79.52%) 85. (0.00001) RY*(10) N 10 s( 5.28%)p 0.01( 0.03%)d17.92( 94.68%) 86. (0.00156) RY*( 1) N 11 s( 0.72%)p99.99( 92.49%)d 9.48( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 0.0004 0.1013 -0.0039 -0.9564 0.0000 0.0000 0.0546 0.0000 0.0000 0.2549 -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 -0.0001 0.0009 0.9897 0.0001 0.1048 0.0000 0.0000 -0.0956 0.0000 0.0000 0.0205 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 0.1926 0.0005 0.0035 -0.0050 -0.0340 0.0000 0.0000 -0.0798 0.0000 0.0000 -0.3708 -0.2086 89. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.07%)d 0.72( 41.93%) 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( 99.23%)p 0.00( 0.01%)d 0.01( 0.75%) 93. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.93%)d 1.39( 58.07%) 94. (0.00001) RY*( 9) N 11 s( 13.67%)p 0.53( 7.31%)d 5.78( 79.02%) 95. (0.00001) RY*(10) N 11 s( 5.32%)p 0.01( 0.04%)d17.80( 94.65%) 96. (0.00156) RY*( 1) N 12 s( 0.72%)p99.99( 92.49%)d 9.46( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0032 0.7777 0.0023 0.5658 0.0000 0.0000 -0.2480 0.0000 0.0000 -0.0801 -0.0002 97. (0.00095) RY*( 2) N 12 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 -0.0001 0.0000 -0.0006 -0.5855 0.0008 0.8047 0.0000 0.0000 0.0300 0.0000 0.0000 -0.0931 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 0.0041 0.0275 0.0030 0.0201 0.0000 0.0000 0.3610 0.0000 0.0000 0.1165 -0.2086 99. (0.00009) RY*( 4) N 12 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 100. (0.00004) RY*( 5) N 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 101. (0.00003) RY*( 6) N 12 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 102. (0.00002) RY*( 7) N 12 s( 99.68%)p 0.00( 0.10%)d 0.00( 0.22%) 103. (0.00000) RY*( 8) N 12 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 104. (0.00001) RY*( 9) N 12 s( 13.29%)p 0.54( 7.23%)d 5.98( 79.48%) 105. (0.00001) RY*(10) N 12 s( 5.24%)p 0.01( 0.03%)d18.08( 94.73%) 106. (0.00614) BD*( 1) H 1 - B 8 ( 45.97%) 0.6780* H 1 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0155 -0.0113 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 0.6386 -0.0218 0.4648 -0.0158 0.0000 0.0000 -0.0225 0.0000 0.0000 -0.0073 0.0098 107. (0.01234) BD*( 1) H 2 - N 11 ( 71.92%) 0.8481* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0031 -0.0294 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 -0.0925 -0.0014 0.8734 0.0130 0.0000 0.0000 0.0026 0.0000 0.0000 0.0119 0.0119 108. (0.00614) BD*( 1) H 3 - B 9 ( 45.97%) 0.6780* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0175 -0.0078 0.0000 ( 54.03%) -0.7351* B 9 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.7218 0.0246 0.3207 -0.0109 0.0000 0.0000 0.0175 0.0000 0.0000 -0.0158 0.0098 109. (0.01234) BD*( 1) H 4 - N 12 ( 71.92%) 0.8481* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0239 -0.0174 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 0.7101 0.0105 0.5168 0.0077 0.0000 0.0000 0.0116 0.0000 0.0000 0.0037 -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 -0.0020 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 0.0832 -0.0028 -0.7855 0.0267 0.0000 0.0000 0.0049 0.0000 0.0000 0.0231 0.0098 111. (0.01234) BD*( 1) H 6 - N 10 ( 71.92%) 0.8481* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0270 0.0120 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 0.8026 0.0119 -0.3566 -0.0053 0.0000 0.0000 0.0090 0.0000 0.0000 -0.0082 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 -0.6541 -0.0578 -0.5038 0.0024 0.0000 0.0000 0.0444 0.0000 0.0000 0.0084 -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 0.5958 -0.0146 0.5090 0.0064 0.0000 0.0000 0.0071 0.0000 0.0000 0.0013 -0.0085 113. (0.01539) BD*( 1) B 7 - N 12 ( 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 -0.7452 -0.0560 0.3556 -0.0144 0.0000 0.0000 0.0371 0.0000 0.0000 -0.0259 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 0.6893 -0.0129 -0.3729 -0.0093 0.0000 0.0000 0.0059 0.0000 0.0000 -0.0041 0.0085 114. (0.17641) BD*( 2) B 7 - N 12 ( 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 0.0515 -0.0334 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 -0.0040 -0.0023 0.0000 0.0000 115. (0.01539) BD*( 1) B 8 - N 10 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0647 0.0405 -0.8231 -0.0413 0.0000 0.0000 0.0039 0.0000 0.0000 0.0450 0.0206 ( 23.53%) -0.4851* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.0217 0.0145 0.7833 -0.0066 0.0000 0.0000 0.0006 0.0000 0.0000 0.0072 0.0085 116. (0.17641) BD*( 2) B 8 - N 10 ( 88.21%) 0.9392* B 8 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0032 0.0613 0.0000 0.0000 ( 11.79%) -0.3433* N 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0040 -0.0023 0.0000 0.0000 117. (0.01539) BD*( 1) B 8 - N 11 ( 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 -0.7634 -0.0268 0.3146 0.0512 0.0000 0.0000 0.0295 0.0000 0.0000 -0.0343 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 0.7387 -0.0018 -0.2615 0.0158 0.0000 0.0000 0.0047 0.0000 0.0000 -0.0055 0.0085 118. (0.01539) BD*( 1) B 9 - N 11 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.6805 -0.0155 -0.4676 -0.0557 -0.0001 0.0000 0.0409 0.0000 0.0000 0.0192 -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 0.6676 0.0016 0.4105 -0.0158 0.0000 0.0000 0.0065 0.0000 0.0000 0.0031 -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 -0.0001 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0547 -0.0279 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 0.0000 0.0046 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 0.1093 -0.0310 -0.8184 -0.0488 0.0000 0.0000 0.0149 0.0000 0.0000 0.0427 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 -0.1429 -0.0128 0.7705 -0.0095 0.0000 0.0000 0.0024 0.0000 0.0000 0.0068 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 90.0 217.5 90.0 215.2 2.3 90.0 41.6 4.1 8. BD ( 1) B 7 - N 12 90.0 334.6 90.0 336.9 2.3 90.0 150.5 4.1 9. BD ( 2) B 7 - N 12 90.0 334.6 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) B 8 - N 10 90.0 94.6 90.0 96.9 2.3 90.0 270.5 4.1 11. BD ( 2) B 8 - N 10 90.0 94.6 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) B 8 - N 11 90.0 337.5 90.0 335.2 2.3 90.0 161.6 4.1 13. BD ( 1) B 9 - N 11 90.0 214.6 90.0 216.9 2.3 90.0 30.5 4.1 14. BD ( 2) B 9 - N 11 90.0 214.6 0.0 0.0 90.0 0.0 0.0 90.0 15. BD ( 1) B 9 - N 12 90.0 97.5 90.0 95.2 2.3 90.0 281.6 4.1 114. BD*( 2) B 7 - N 12 90.0 334.6 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) B 8 - N 10 90.0 94.6 0.0 0.0 90.0 0.0 0.0 90.0 119. BD*( 2) B 9 - N 11 90.0 214.6 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - B 8 / 76. RY*( 1) N 10 0.70 1.88 0.032 1. BD ( 1) H 1 - B 8 / 86. RY*( 1) N 11 0.70 1.88 0.032 1. BD ( 1) H 1 - B 8 /112. BD*( 1) B 7 - N 10 3.38 0.91 0.050 1. BD ( 1) H 1 - B 8 /118. BD*( 1) B 9 - N 11 3.38 0.91 0.050 2. BD ( 1) H 2 - N 11 / 56. RY*( 1) B 8 0.90 1.53 0.033 2. BD ( 1) H 2 - N 11 / 66. RY*( 1) B 9 0.90 1.53 0.033 2. BD ( 1) H 2 - N 11 /115. BD*( 1) B 8 - N 10 1.83 1.12 0.040 2. BD ( 1) H 2 - N 11 /117. BD*( 1) B 8 - N 11 1.12 1.12 0.032 2. BD ( 1) H 2 - N 11 /118. BD*( 1) B 9 - N 11 1.12 1.12 0.032 2. BD ( 1) H 2 - N 11 /120. BD*( 1) B 9 - N 12 1.83 1.12 0.040 3. BD ( 1) H 3 - B 9 / 86. RY*( 1) N 11 0.70 1.88 0.032 3. BD ( 1) H 3 - B 9 / 96. RY*( 1) N 12 0.70 1.88 0.032 3. BD ( 1) H 3 - B 9 /113. BD*( 1) B 7 - N 12 3.38 0.91 0.050 3. BD ( 1) H 3 - B 9 /117. BD*( 1) B 8 - N 11 3.38 0.91 0.050 4. BD ( 1) H 4 - N 12 / 46. RY*( 1) B 7 0.90 1.53 0.033 4. BD ( 1) H 4 - N 12 / 66. RY*( 1) B 9 0.90 1.53 0.033 4. BD ( 1) H 4 - N 12 /112. BD*( 1) B 7 - N 10 1.83 1.12 0.040 4. BD ( 1) H 4 - N 12 /113. BD*( 1) B 7 - N 12 1.12 1.12 0.032 4. BD ( 1) H 4 - N 12 /118. BD*( 1) B 9 - N 11 1.83 1.12 0.040 4. BD ( 1) H 4 - N 12 /120. BD*( 1) B 9 - N 12 1.12 1.12 0.032 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 / 96. RY*( 1) N 12 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 /120. BD*( 1) B 9 - N 12 3.38 0.91 0.050 6. BD ( 1) H 6 - N 10 / 46. RY*( 1) B 7 0.90 1.53 0.033 6. BD ( 1) H 6 - N 10 / 56. RY*( 1) B 8 0.90 1.53 0.033 6. BD ( 1) H 6 - N 10 /112. BD*( 1) B 7 - N 10 1.12 1.12 0.032 6. BD ( 1) H 6 - N 10 /113. BD*( 1) B 7 - N 12 1.83 1.12 0.040 6. BD ( 1) H 6 - N 10 /115. BD*( 1) B 8 - N 10 1.12 1.12 0.032 6. BD ( 1) H 6 - N 10 /117. BD*( 1) B 8 - N 11 1.83 1.12 0.040 7. BD ( 1) B 7 - N 10 / 57. RY*( 2) B 8 1.29 1.11 0.034 7. BD ( 1) B 7 - N 10 /106. BD*( 1) H 1 - B 8 1.52 1.20 0.038 7. BD ( 1) B 7 - N 10 /109. BD*( 1) H 4 - N 12 1.89 1.18 0.042 7. BD ( 1) B 7 - N 10 /111. BD*( 1) H 6 - N 10 1.64 1.18 0.039 7. BD ( 1) B 7 - N 10 /115. BD*( 1) B 8 - N 10 5.00 1.19 0.069 7. BD ( 1) B 7 - N 10 /117. BD*( 1) B 8 - N 11 0.63 1.19 0.025 8. BD ( 1) B 7 - N 12 / 67. RY*( 2) B 9 1.29 1.11 0.034 8. BD ( 1) B 7 - N 12 /108. BD*( 1) H 3 - B 9 1.52 1.20 0.038 8. BD ( 1) B 7 - N 12 /109. BD*( 1) H 4 - N 12 1.65 1.18 0.039 8. BD ( 1) B 7 - N 12 /111. BD*( 1) H 6 - N 10 1.89 1.18 0.042 8. BD ( 1) B 7 - N 12 /118. BD*( 1) B 9 - N 11 0.63 1.19 0.025 8. BD ( 1) B 7 - N 12 /120. BD*( 1) B 9 - N 12 5.00 1.19 0.069 9. BD ( 2) B 7 - N 12 / 35. RY*( 2) H 4 0.74 2.54 0.040 9. BD ( 2) B 7 - N 12 / 68. RY*( 3) B 9 0.95 1.85 0.039 9. BD ( 2) B 7 - N 12 / 72. RY*( 7) B 9 1.18 1.08 0.033 9. BD ( 2) B 7 - N 12 /114. BD*( 2) B 7 - N 12 0.72 0.33 0.014 9. BD ( 2) B 7 - N 12 /119. BD*( 2) B 9 - N 11 37.56 0.33 0.100 10. BD ( 1) B 8 - N 10 / 47. RY*( 2) B 7 1.29 1.11 0.034 10. BD ( 1) B 8 - N 10 /107. BD*( 1) H 2 - N 11 1.89 1.18 0.042 10. BD ( 1) B 8 - N 10 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 10. BD ( 1) B 8 - N 10 /111. BD*( 1) H 6 - N 10 1.65 1.18 0.039 10. BD ( 1) B 8 - N 10 /112. BD*( 1) B 7 - N 10 5.00 1.19 0.069 10. BD ( 1) B 8 - N 10 /113. BD*( 1) B 7 - N 12 0.63 1.19 0.025 11. BD ( 2) B 8 - N 10 / 43. RY*( 2) H 6 0.74 2.54 0.040 11. BD ( 2) B 8 - N 10 / 48. RY*( 3) B 7 0.95 1.85 0.039 11. BD ( 2) B 8 - N 10 / 52. RY*( 7) B 7 1.18 1.08 0.033 11. BD ( 2) B 8 - N 10 /114. BD*( 2) B 7 - N 12 37.56 0.33 0.100 11. BD ( 2) B 8 - N 10 /116. BD*( 2) B 8 - N 10 0.72 0.33 0.014 12. BD ( 1) B 8 - N 11 / 67. RY*( 2) B 9 1.29 1.11 0.034 12. BD ( 1) B 8 - N 11 /107. BD*( 1) H 2 - N 11 1.64 1.18 0.039 12. BD ( 1) B 8 - N 11 /108. BD*( 1) H 3 - B 9 1.52 1.20 0.038 12. BD ( 1) B 8 - N 11 /111. BD*( 1) H 6 - N 10 1.89 1.18 0.042 12. BD ( 1) B 8 - N 11 /118. BD*( 1) B 9 - N 11 5.00 1.19 0.069 12. BD ( 1) B 8 - N 11 /120. BD*( 1) B 9 - N 12 0.63 1.19 0.025 13. BD ( 1) B 9 - N 11 / 57. RY*( 2) B 8 1.29 1.11 0.034 13. BD ( 1) B 9 - N 11 /106. BD*( 1) H 1 - B 8 1.52 1.20 0.038 13. BD ( 1) B 9 - N 11 /107. BD*( 1) H 2 - N 11 1.65 1.18 0.039 13. BD ( 1) B 9 - N 11 /109. BD*( 1) H 4 - N 12 1.89 1.18 0.042 13. BD ( 1) B 9 - N 11 /115. BD*( 1) B 8 - N 10 0.63 1.19 0.025 13. BD ( 1) B 9 - N 11 /117. BD*( 1) B 8 - N 11 5.00 1.19 0.069 14. BD ( 2) B 9 - N 11 / 27. RY*( 2) H 2 0.74 2.54 0.040 14. BD ( 2) B 9 - N 11 / 58. RY*( 3) B 8 0.95 1.85 0.039 14. BD ( 2) B 9 - N 11 / 62. RY*( 7) B 8 1.18 1.08 0.033 14. BD ( 2) B 9 - N 11 /116. BD*( 2) B 8 - 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 / 47. RY*( 2) B 7 1.29 1.11 0.034 15. BD ( 1) B 9 - N 12 /107. BD*( 1) H 2 - N 11 1.89 1.18 0.042 15. BD ( 1) B 9 - N 12 /109. BD*( 1) H 4 - N 12 1.64 1.18 0.039 15. BD ( 1) B 9 - N 12 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 15. BD ( 1) B 9 - N 12 /112. BD*( 1) B 7 - N 10 0.63 1.19 0.025 15. BD ( 1) B 9 - N 12 /113. BD*( 1) B 7 - N 12 5.00 1.19 0.069 16. CR ( 1) B 7 /109. BD*( 1) H 4 - N 12 0.94 7.14 0.074 16. CR ( 1) B 7 /111. BD*( 1) H 6 - N 10 0.94 7.14 0.074 16. CR ( 1) B 7 /115. BD*( 1) B 8 - N 10 2.03 7.16 0.108 16. CR ( 1) B 7 /120. BD*( 1) B 9 - N 12 2.03 7.16 0.108 17. CR ( 1) B 8 /107. BD*( 1) H 2 - N 11 0.94 7.14 0.074 17. CR ( 1) B 8 /111. BD*( 1) H 6 - N 10 0.94 7.14 0.074 17. CR ( 1) B 8 /112. BD*( 1) B 7 - N 10 2.03 7.16 0.108 17. CR ( 1) B 8 /118. BD*( 1) B 9 - N 11 2.03 7.16 0.108 18. CR ( 1) B 9 /107. BD*( 1) H 2 - N 11 0.94 7.14 0.074 18. CR ( 1) B 9 /109. BD*( 1) H 4 - N 12 0.94 7.14 0.074 18. CR ( 1) B 9 /113. BD*( 1) B 7 - N 12 2.03 7.16 0.108 18. CR ( 1) B 9 /117. BD*( 1) B 8 - N 11 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 / 57. RY*( 2) B 8 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 /117. BD*( 1) B 8 - 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 / 47. RY*( 2) B 7 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 /113. BD*( 1) B 7 - N 12 0.75 14.64 0.094 21. CR ( 1) N 12 /120. BD*( 1) B 9 - N 12 0.75 14.64 0.094 114. BD*( 2) B 7 - N 12 / 48. RY*( 3) B 7 0.52 1.51 0.084 114. BD*( 2) B 7 - N 12 / 52. RY*( 7) B 7 1.60 0.75 0.104 116. BD*( 2) B 8 - N 10 / 58. RY*( 3) B 8 0.52 1.51 0.084 116. BD*( 2) B 8 - N 10 / 62. RY*( 7) B 8 1.60 0.75 0.104 119. 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 8 1.98670 -0.40393 112(v),118(v),76(v),86(v) 2. BD ( 1) H 2 - N 11 1.98495 -0.61480 115(v),120(v),118(g),117(g) 56(v),66(v) 3. BD ( 1) H 3 - B 9 1.98670 -0.40394 117(v),113(v),86(v),96(v) 4. BD ( 1) H 4 - N 12 1.98495 -0.61480 112(v),118(v),113(g),120(g) 46(v),66(v) 5. BD ( 1) H 5 - B 7 1.98670 -0.40393 120(v),115(v),76(v),96(v) 6. BD ( 1) H 6 - N 10 1.98495 -0.61480 113(v),117(v),115(g),112(g) 56(v),46(v) 7. BD ( 1) B 7 - N 10 1.98438 -0.68869 115(g),109(v),111(g),106(v) 57(v),117(v) 8. BD ( 1) B 7 - N 12 1.98438 -0.68872 120(g),111(v),109(g),108(v) 67(v),118(v) 9. BD ( 2) B 7 - N 12 1.82091 -0.27139 119(v),72(v),68(v),35(v) 114(g) 10. BD ( 1) B 8 - N 10 1.98438 -0.68872 112(g),107(v),111(g),110(v) 47(v),113(v) 11. BD ( 2) B 8 - N 10 1.82090 -0.27138 114(v),52(v),48(v),43(v) 116(g) 12. BD ( 1) B 8 - N 11 1.98438 -0.68870 118(g),111(v),107(g),108(v) 67(v),120(v) 13. BD ( 1) B 9 - N 11 1.98438 -0.68872 117(g),109(v),107(g),106(v) 57(v),115(v) 14. BD ( 2) B 9 - N 11 1.82091 -0.27140 116(v),62(v),58(v),27(v) 119(g) 15. BD ( 1) B 9 - N 12 1.98438 -0.68869 113(g),107(v),109(g),110(v) 47(v),112(v) 16. CR ( 1) B 7 1.99917 -6.65246 120(v),115(v),109(v),111(v) 17. CR ( 1) B 8 1.99917 -6.65246 112(v),118(v),111(v),107(v) 18. CR ( 1) B 9 1.99917 -6.65247 117(v),113(v),107(v),109(v) 19. CR ( 1) N 10 1.99943 -14.13096 47(v),57(v),115(g),112(g) 20. CR ( 1) N 11 1.99943 -14.13098 67(v),57(v),118(g),117(g) 21. CR ( 1) N 12 1.99943 -14.13098 67(v),47(v),113(g),120(g) 22. RY*( 1) H 1 0.00025 0.73514 23. RY*( 2) H 1 0.00001 2.76790 24. RY*( 3) H 1 0.00001 2.59451 25. RY*( 4) H 1 0.00001 2.22599 26. RY*( 1) H 2 0.00102 0.69910 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 3.01239 30. RY*( 1) H 3 0.00026 0.73512 31. RY*( 2) H 3 0.00001 2.87012 32. RY*( 3) H 3 0.00001 2.49227 33. RY*( 4) H 3 0.00001 2.22599 34. RY*( 1) H 4 0.00102 0.69910 35. RY*( 2) H 4 0.00039 2.26810 36. RY*( 3) H 4 0.00035 2.51062 37. RY*( 4) H 4 0.00001 3.01239 38. RY*( 1) H 5 0.00025 0.73512 39. RY*( 2) H 5 0.00001 2.40574 40. RY*( 3) H 5 0.00001 2.95666 41. RY*( 4) H 5 0.00001 2.22599 42. RY*( 1) H 6 0.00102 0.69912 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 3.01238 46. RY*( 1) B 7 0.00332 0.91840 47. RY*( 2) B 7 0.00272 0.42622 48. RY*( 3) B 7 0.00202 1.57571 49. RY*( 4) B 7 0.00072 0.92291 50. RY*( 5) B 7 0.00042 2.00895 51. RY*( 6) B 7 0.00021 2.78018 52. RY*( 7) B 7 0.00012 0.80993 53. RY*( 8) B 7 0.00000 1.14468 54. RY*( 9) B 7 0.00000 2.16895 55. RY*( 10) B 7 0.00001 1.88904 56. RY*( 1) B 8 0.00332 0.91844 57. RY*( 2) B 8 0.00272 0.42621 58. RY*( 3) B 8 0.00202 1.57569 59. RY*( 4) B 8 0.00072 0.92315 60. RY*( 5) B 8 0.00042 2.00896 61. RY*( 6) B 8 0.00021 2.77996 62. RY*( 7) B 8 0.00012 0.80997 63. RY*( 8) B 8 0.00000 2.16679 64. RY*( 9) B 8 0.00000 1.14469 65. RY*( 10) B 8 0.00001 1.89132 66. RY*( 1) B 9 0.00332 0.91843 67. RY*( 2) B 9 0.00272 0.42621 68. RY*( 3) B 9 0.00202 1.57572 69. RY*( 4) B 9 0.00072 0.92284 70. RY*( 5) B 9 0.00042 2.00894 71. RY*( 6) B 9 0.00021 2.78032 72. RY*( 7) B 9 0.00012 0.80970 73. RY*( 8) B 9 0.00000 2.16672 74. RY*( 9) B 9 0.00000 1.14494 75. RY*( 10) B 9 0.00001 1.89116 76. RY*( 1) N 10 0.00156 1.47214 77. RY*( 2) N 10 0.00095 1.19037 78. RY*( 3) N 10 0.00010 2.12677 79. RY*( 4) N 10 0.00009 1.25231 80. RY*( 5) N 10 0.00004 1.98327 81. RY*( 6) N 10 0.00003 2.50497 82. RY*( 7) N 10 0.00002 3.44044 83. RY*( 8) N 10 0.00000 1.51167 84. RY*( 9) N 10 0.00001 2.49223 85. RY*( 10) N 10 0.00001 2.22165 86. RY*( 1) N 11 0.00156 1.47218 87. RY*( 2) N 11 0.00095 1.19038 88. RY*( 3) N 11 0.00010 2.12663 89. RY*( 4) N 11 0.00009 1.25307 90. RY*( 5) N 11 0.00004 1.98327 91. RY*( 6) N 11 0.00003 2.50495 92. RY*( 7) N 11 0.00002 3.50460 93. RY*( 8) N 11 0.00000 1.51090 94. RY*( 9) N 11 0.00001 2.42892 95. RY*( 10) N 11 0.00001 2.22094 96. RY*( 1) N 12 0.00156 1.47217 97. RY*( 2) N 12 0.00095 1.19036 98. RY*( 3) N 12 0.00010 2.12710 99. RY*( 4) N 12 0.00009 1.25286 100. RY*( 5) N 12 0.00004 1.98326 101. RY*( 6) N 12 0.00003 2.50496 102. RY*( 7) N 12 0.00002 3.44302 103. RY*( 8) N 12 0.00000 1.51110 104. RY*( 9) N 12 0.00001 2.48833 105. RY*( 10) N 12 0.00001 2.22264 106. BD*( 1) H 1 - B 8 0.00614 0.50974 107. BD*( 1) H 2 - N 11 0.01234 0.49137 108. BD*( 1) H 3 - B 9 0.00614 0.50974 109. BD*( 1) H 4 - N 12 0.01234 0.49138 110. BD*( 1) H 5 - B 7 0.00614 0.50974 111. BD*( 1) H 6 - N 10 0.01234 0.49137 112. BD*( 1) B 7 - N 10 0.01539 0.50518 113. BD*( 1) B 7 - N 12 0.01539 0.50521 114. BD*( 2) B 7 - N 12 0.17641 0.06322 119(v),116(v),52(g),48(g) 115. BD*( 1) B 8 - N 10 0.01539 0.50523 116. BD*( 2) B 8 - N 10 0.17641 0.06323 114(v),119(v),62(g),58(g) 117. BD*( 1) B 8 - N 11 0.01539 0.50519 118. BD*( 1) B 9 - N 11 0.01539 0.50521 119. BD*( 2) B 9 - N 11 0.17641 0.06322 114(v),116(v),72(g),68(g) 120. BD*( 1) B 9 - N 12 0.01539 0.50517 ------------------------------- 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 --- -16.1729 -11.0114 -0.0004 -0.0004 0.0007 2.6020 Low frequencies --- 288.8265 289.7653 404.2300 Diagonal vibrational polarizability: 7.3618455 7.3608561 14.1199334 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 -- 288.8262 289.7651 404.2296 Red. masses -- 2.9274 2.9247 1.9259 Frc consts -- 0.1439 0.1447 0.1854 IR Inten -- 0.0000 0.0000 23.5444 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.48 0.00 0.00 -0.50 0.00 0.00 0.53 2 1 0.00 0.00 -0.07 0.00 0.00 0.26 0.00 0.00 0.16 3 1 0.00 0.00 0.68 0.00 0.00 -0.17 0.00 0.00 0.53 4 1 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 0.16 5 1 0.00 0.00 -0.20 0.00 0.00 0.67 0.00 0.00 0.53 6 1 0.00 0.00 0.26 0.00 0.00 -0.06 0.00 0.00 0.16 7 5 0.00 0.00 -0.06 0.00 0.00 0.22 0.00 0.00 0.10 8 5 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 0.10 9 5 0.00 0.00 0.22 0.00 0.00 -0.05 0.00 0.00 0.10 10 7 0.00 0.00 0.24 0.00 0.00 -0.06 0.00 0.00 -0.13 11 7 0.00 0.00 -0.07 0.00 0.00 0.23 0.00 0.00 -0.13 12 7 0.00 0.00 -0.17 0.00 0.00 -0.18 0.00 0.00 -0.13 4 5 6 A A A Frequencies -- 525.0972 525.1874 710.1637 Red. masses -- 6.4510 6.4516 1.1572 Frc consts -- 1.0480 1.0484 0.3438 IR Inten -- 0.6322 0.6347 0.0295 Atom AN X Y Z X Y Z X Y Z 1 1 0.26 0.24 0.00 -0.19 0.17 0.00 0.00 0.00 -0.13 2 1 -0.12 -0.24 0.00 0.14 -0.27 0.00 0.00 0.00 -0.27 3 1 0.21 0.16 0.00 -0.27 0.22 0.00 0.00 0.00 0.09 4 1 -0.27 -0.23 0.00 0.15 -0.11 0.00 0.00 0.00 0.80 5 1 0.17 0.24 0.00 -0.19 0.26 0.00 0.00 0.00 0.05 6 1 -0.19 -0.10 0.00 0.28 -0.20 0.00 0.00 0.00 -0.49 7 5 -0.13 0.21 0.00 0.05 0.29 0.00 0.00 0.00 -0.02 8 5 0.30 0.19 0.00 0.03 -0.14 0.00 0.00 0.00 0.05 9 5 0.07 -0.16 0.00 -0.33 0.09 0.00 0.00 0.00 -0.04 10 7 -0.05 0.21 0.00 0.34 -0.08 0.00 0.00 0.00 0.05 11 7 0.16 -0.21 0.00 -0.08 -0.30 0.00 0.00 0.00 0.03 12 7 -0.31 -0.19 0.00 -0.06 0.18 0.00 0.00 0.00 -0.07 7 8 9 A A A Frequencies -- 710.9313 732.6751 864.4158 Red. masses -- 1.1572 1.2623 7.4064 Frc consts -- 0.3446 0.3992 3.2606 IR Inten -- 0.0037 59.7553 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.02 0.00 0.00 0.08 0.02 0.01 0.00 2 1 0.00 0.00 0.74 0.00 0.00 0.58 -0.04 0.41 0.00 3 1 0.00 0.00 0.10 0.00 0.00 0.08 -0.02 0.01 0.00 4 1 0.00 0.00 -0.13 0.00 0.00 0.55 -0.33 -0.24 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 -0.62 0.00 0.00 0.57 0.38 -0.17 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 -0.01 0.00 0.00 -0.09 0.01 0.00 0.00 9 5 0.00 0.00 -0.04 0.00 0.00 -0.09 -0.01 0.00 0.00 10 7 0.00 0.00 0.06 0.00 0.00 0.02 0.37 -0.16 0.00 11 7 0.00 0.00 -0.07 0.00 0.00 0.02 -0.04 0.40 0.00 12 7 0.00 0.00 0.01 0.00 0.00 0.02 -0.33 -0.24 0.00 10 11 12 A A A Frequencies -- 927.3576 927.6530 936.9008 Red. masses -- 1.4795 1.4800 1.4550 Frc consts -- 0.7497 0.7504 0.7525 IR Inten -- 0.0519 0.0513 236.2074 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.32 0.00 0.00 0.70 0.00 0.00 0.51 2 1 0.00 0.00 -0.11 0.00 0.00 -0.15 0.00 0.00 -0.28 3 1 0.00 0.00 0.78 0.00 0.00 -0.08 0.00 0.00 0.48 4 1 0.00 0.00 -0.08 0.00 0.00 0.17 0.00 0.00 -0.27 5 1 0.00 0.00 -0.44 0.00 0.00 -0.64 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 0.09 0.00 0.00 0.14 0.00 0.00 -0.10 8 5 0.00 0.00 0.07 0.00 0.00 -0.15 0.00 0.00 -0.10 9 5 0.00 0.00 -0.17 0.00 0.00 0.02 0.00 0.00 -0.10 10 7 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.06 11 7 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.06 12 7 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.06 13 14 15 A A A Frequencies -- 944.3491 944.4837 944.9035 Red. masses -- 1.6788 1.6469 5.3531 Frc consts -- 0.8821 0.8656 2.8160 IR Inten -- 0.0035 0.0043 0.0001 Atom AN X Y Z X Y Z X Y Z 1 1 -0.42 0.55 0.00 -0.16 0.00 0.00 -0.22 -0.41 0.00 2 1 -0.19 -0.10 0.00 0.26 -0.03 0.00 0.07 0.02 0.00 3 1 0.26 0.18 0.00 0.21 0.62 0.00 0.31 -0.18 0.00 4 1 -0.18 0.27 0.00 -0.10 -0.02 0.00 0.05 -0.07 0.00 5 1 -0.42 -0.12 0.00 0.56 -0.03 0.00 0.12 0.44 0.00 6 1 0.13 0.08 0.00 0.09 0.29 0.00 -0.04 0.00 0.00 7 5 -0.06 -0.08 0.00 0.10 -0.08 0.00 -0.02 0.40 0.00 8 5 -0.08 0.08 0.00 -0.11 -0.06 0.00 -0.30 -0.26 0.00 9 5 0.16 -0.03 0.00 -0.01 0.12 0.00 0.31 -0.14 0.00 10 7 0.08 -0.02 0.00 -0.01 0.05 0.00 -0.02 0.01 0.00 11 7 -0.02 -0.07 0.00 0.04 -0.05 0.00 0.01 0.03 0.00 12 7 -0.02 0.05 0.00 -0.07 -0.05 0.00 -0.01 -0.02 0.00 16 17 18 A A A Frequencies -- 1051.8400 1080.6637 1080.7160 Red. masses -- 1.0306 1.2605 1.2602 Frc consts -- 0.6718 0.8673 0.8672 IR Inten -- 0.0000 0.1935 0.1997 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 0.40 0.00 -0.23 0.24 0.00 0.21 -0.35 0.00 2 1 0.30 0.03 0.00 0.61 0.07 0.00 0.10 -0.03 0.00 3 1 -0.20 -0.45 0.00 -0.12 -0.15 0.00 -0.18 -0.45 0.00 4 1 -0.18 0.25 0.00 0.21 -0.33 0.00 -0.30 0.37 0.00 5 1 0.49 0.05 0.00 -0.51 -0.05 0.00 -0.08 -0.06 0.00 6 1 -0.12 -0.27 0.00 0.06 0.21 0.00 0.25 0.52 0.00 7 5 -0.01 0.00 0.00 -0.02 0.01 0.00 0.00 -0.05 0.00 8 5 0.00 -0.01 0.00 -0.04 -0.01 0.00 -0.02 -0.03 0.00 9 5 0.00 0.01 0.00 -0.05 0.01 0.00 0.01 -0.03 0.00 10 7 -0.01 -0.02 0.00 -0.02 0.04 0.00 0.05 0.08 0.00 11 7 0.02 0.00 0.00 0.09 0.02 0.00 0.02 -0.03 0.00 12 7 -0.01 0.02 0.00 0.01 -0.06 0.00 -0.06 0.05 0.00 19 20 21 A A A Frequencies -- 1245.1472 1314.2303 1400.0372 Red. masses -- 4.3334 1.4691 1.9484 Frc consts -- 3.9584 1.4950 2.2501 IR Inten -- 0.0000 0.0001 11.0546 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.23 0.00 -0.14 0.20 0.00 -0.25 0.38 0.00 2 1 -0.38 -0.04 0.00 -0.51 -0.05 0.00 -0.20 0.07 0.00 3 1 -0.12 -0.26 0.00 -0.10 -0.22 0.00 0.06 0.32 0.00 4 1 0.23 -0.31 0.00 0.30 -0.41 0.00 -0.34 0.49 0.00 5 1 0.28 0.03 0.00 0.24 0.03 0.00 -0.15 0.08 0.00 6 1 0.16 0.35 0.00 0.21 0.47 0.00 0.11 0.40 0.00 7 5 -0.29 -0.03 0.00 0.01 0.00 0.00 0.05 0.08 0.00 8 5 0.17 -0.23 0.00 -0.01 0.01 0.00 0.13 -0.15 0.00 9 5 0.12 0.26 0.00 -0.01 -0.01 0.00 -0.11 -0.10 0.00 10 7 0.06 0.13 0.00 -0.04 -0.10 0.00 -0.08 -0.02 0.00 11 7 -0.15 -0.02 0.00 0.11 0.01 0.00 0.01 0.08 0.00 12 7 0.09 -0.12 0.00 -0.06 0.09 0.00 0.06 -0.05 0.00 22 23 24 A A A Frequencies -- 1400.2193 1492.0539 1492.2638 Red. masses -- 1.9487 4.2201 4.2235 Frc consts -- 2.2510 5.5353 5.5414 IR Inten -- 11.1990 493.7801 493.6899 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 0.02 0.00 -0.01 0.23 0.00 0.22 -0.03 0.00 2 1 -0.57 -0.09 0.00 0.56 0.09 0.00 0.23 -0.06 0.00 3 1 -0.20 -0.29 0.00 0.16 -0.11 0.00 -0.13 -0.21 0.00 4 1 -0.15 0.05 0.00 0.23 -0.42 0.00 -0.28 0.27 0.00 5 1 -0.44 -0.08 0.00 -0.22 -0.10 0.00 -0.11 0.17 0.00 6 1 -0.24 -0.39 0.00 -0.05 0.12 0.00 0.26 0.54 0.00 7 5 0.19 0.00 0.00 0.25 -0.04 0.00 0.08 0.17 0.00 8 5 -0.03 -0.08 0.00 0.21 -0.10 0.00 0.01 0.21 0.00 9 5 0.02 0.16 0.00 0.17 -0.03 0.00 0.08 0.25 0.00 10 7 -0.03 0.07 0.00 -0.10 0.00 0.00 -0.10 -0.26 0.00 11 7 0.07 -0.02 0.00 -0.27 0.01 0.00 -0.09 -0.10 0.00 12 7 -0.06 -0.06 0.00 -0.18 0.14 0.00 0.05 -0.19 0.00 25 26 27 A A A Frequencies -- 2640.8591 2641.1021 2650.8996 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5146 4.5154 4.5582 IR Inten -- 283.4930 283.5375 0.0768 Atom AN X Y Z X Y Z X Y Z 1 1 0.66 0.48 0.00 -0.02 -0.02 0.00 -0.45 -0.33 0.00 2 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 3 1 0.34 -0.16 0.00 -0.65 0.29 0.00 0.53 -0.24 0.00 4 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 5 1 -0.05 0.41 0.00 -0.07 0.69 0.00 -0.06 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 0.01 -0.04 0.00 0.01 -0.07 0.00 0.01 -0.06 0.00 8 5 -0.06 -0.05 0.00 0.00 0.00 0.00 0.04 0.03 0.00 9 5 -0.03 0.02 0.00 0.06 -0.03 0.00 -0.05 0.02 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 -- 3641.2485 3642.9112 3643.3754 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4117 8.4142 8.4164 IR Inten -- 0.8286 39.6952 38.9067 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 -0.06 0.61 0.00 -0.07 0.70 0.00 -0.04 0.34 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 -0.27 0.00 -0.03 -0.02 0.00 0.72 0.52 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.59 -0.26 0.00 -0.64 0.29 0.00 0.27 -0.12 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 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.02 0.01 0.00 11 7 0.00 -0.04 0.00 0.01 -0.05 0.00 0.00 -0.02 0.00 12 7 0.03 0.02 0.00 0.00 0.00 0.00 -0.05 -0.04 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 -- 342.55729 342.56111 685.11841 X 0.99982 0.01877 0.00000 Y -0.01877 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 245799.7 (Joules/Mol) 58.74755 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.56 416.91 581.60 755.50 755.63 (Kelvin) 1021.77 1022.87 1054.15 1243.70 1334.26 1334.68 1347.99 1358.71 1358.90 1359.50 1513.36 1554.83 1554.91 1791.49 1890.88 2014.34 2014.60 2146.73 2147.03 3799.60 3799.95 3814.05 5238.94 5241.33 5242.00 Zero-point correction= 0.093620 (Hartree/Particle) Thermal correction to Energy= 0.098831 Thermal correction to Enthalpy= 0.099775 Thermal correction to Gibbs Free Energy= 0.065493 Sum of electronic and zero-point Energies= -242.590968 Sum of electronic and thermal Energies= -242.585757 Sum of electronic and thermal Enthalpies= -242.584813 Sum of electronic and thermal Free Energies= -242.619095 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.018 20.444 72.153 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 25.889 Vibrational 60.240 14.483 7.171 Vibration 1 0.685 1.694 1.481 Vibration 2 0.686 1.693 1.475 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 0.750215D-30 -30.124814 -69.364948 Total V=0 0.865734D+13 12.937384 29.789429 Vib (Bot) 0.257551D-42 -42.589138 -98.065113 Vib (Bot) 1 0.662528D+00 -0.178795 -0.411692 Vib (Bot) 2 0.660044D+00 -0.180427 -0.415448 Vib (Bot) 3 0.439559D+00 -0.356983 -0.821983 Vib (Bot) 4 0.305959D+00 -0.514337 -1.184304 Vib (Bot) 5 0.305881D+00 -0.514448 -1.184559 Vib (V=0) 0.297208D+01 0.473061 1.089263 Vib (V=0) 1 0.133003D+01 0.123860 0.285199 Vib (V=0) 2 0.132805D+01 0.123213 0.283708 Vib (V=0) 3 0.116574D+01 0.066602 0.153358 Vib (V=0) 4 0.108618D+01 0.035903 0.082670 Vib (V=0) 5 0.108614D+01 0.035887 0.082633 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 -0.000071489 -0.000053751 0.000000095 2 1 -0.000005932 0.000038746 -0.000001884 3 1 0.000080402 -0.000038055 -0.000000579 4 1 -0.000035241 -0.000022325 -0.000000768 5 1 -0.000003641 0.000088065 0.000000471 6 1 0.000039495 -0.000030748 0.000000585 7 5 0.000000907 -0.000202929 0.000000032 8 5 0.000162334 0.000176965 -0.000001296 9 5 -0.000154787 0.000090016 -0.000002176 10 7 -0.000038470 0.000008762 -0.000002483 11 7 -0.000029180 -0.000032944 0.000005984 12 7 0.000055603 -0.000021804 0.000002020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202929 RMS 0.000068210 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 --- 0.00859 0.00863 0.01375 0.02657 0.03929 Eigenvalues --- 0.03931 0.04350 0.04716 0.04719 0.05460 Eigenvalues --- 0.05462 0.08140 0.08142 0.13845 0.16556 Eigenvalues --- 0.16587 0.17010 0.17467 0.22387 0.32878 Eigenvalues --- 0.32881 0.59992 0.60000 0.71552 0.74204 Eigenvalues --- 0.99784 0.99819 1.15101 1.15135 1.15366 Angle between quadratic step and forces= 42.01 degrees. Linear search not attempted -- first point. TrRot= 0.000001 0.000008 0.000011 -0.000002 -0.000004 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.02523 -0.00007 0.00000 0.00005 0.00004 -4.02519 Y1 -2.96609 -0.00005 0.00000 -0.00002 0.00000 -2.96609 Z1 0.00004 0.00000 0.00000 -0.00003 -0.00004 0.00000 X2 0.50835 -0.00001 0.00000 -0.00013 -0.00014 0.50821 Y2 -4.54332 0.00004 0.00000 0.00017 0.00018 -4.54314 Z2 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00005 X3 4.58134 0.00008 0.00000 0.00021 0.00021 4.58155 Y3 -2.00292 -0.00004 0.00000 -0.00011 -0.00011 -2.00304 Z3 0.00019 0.00000 0.00000 -0.00016 -0.00013 0.00006 X4 3.68046 -0.00004 0.00000 -0.00021 -0.00019 3.68026 Y4 2.71193 -0.00002 0.00000 0.00002 0.00002 2.71195 Z4 0.00004 0.00000 0.00000 -0.00003 -0.00001 0.00003 X5 -0.55609 0.00000 0.00000 0.00012 0.00014 -0.55595 Y5 4.96900 0.00009 0.00000 0.00003 0.00004 4.96904 Z5 -0.00009 0.00000 0.00000 0.00007 0.00008 -0.00001 X6 -4.18883 0.00004 0.00000 -0.00011 -0.00010 -4.18894 Y6 1.83140 -0.00003 0.00000 -0.00027 -0.00024 1.83116 Z6 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00002 X7 -0.30491 0.00000 0.00000 -0.00002 -0.00001 -0.30492 Y7 2.72491 -0.00020 0.00000 -0.00037 -0.00036 2.72455 Z7 -0.00003 0.00000 0.00000 0.00002 0.00003 0.00000 X8 -2.20739 0.00016 0.00000 0.00028 0.00027 -2.20712 Y8 -1.62651 0.00018 0.00000 0.00035 0.00036 -1.62615 Z8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 X9 2.51231 -0.00015 0.00000 -0.00012 -0.00012 2.51219 Y9 -1.09841 0.00009 0.00000 0.00007 0.00007 -1.09834 Z9 0.00005 0.00000 0.00000 -0.00002 0.00000 0.00004 X10 -2.44050 -0.00004 0.00000 -0.00010 -0.00010 -2.44060 Y10 1.06696 0.00001 0.00000 0.00005 0.00006 1.06702 Z10 0.00005 0.00000 0.00000 -0.00006 -0.00005 -0.00001 X11 0.29622 -0.00003 0.00000 -0.00001 -0.00002 0.29620 Y11 -2.64699 -0.00003 0.00000 0.00009 0.00010 -2.64690 Z11 -0.00008 0.00001 0.00000 0.00011 0.00012 0.00004 X12 2.14427 0.00006 0.00000 0.00002 0.00003 2.14430 Y12 1.58004 -0.00002 0.00000 -0.00012 -0.00012 1.57992 Z12 -0.00002 0.00000 0.00000 0.00003 0.00005 0.00003 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.000363 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-1.267639D-07 Optimization completed. -- Stationary point found. 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HORACE WALPOLE Job cpu time: 0 days 0 hours 5 minutes 32.1 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri May 4 10:36:02 2018.