Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3464. 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 23-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ebr16\Labs\Computational Labs\2nd year\Inorg\EBR_BORAZ INE_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 FREQ ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -0.10188 2.41708 0. H -2.34508 1.22531 -0.00001 H -2.04231 -1.29679 0.00002 H 0.11138 -2.64355 0.00002 H 2.1442 -1.12031 -0.00002 H 2.23369 1.41825 0.00003 N 1.24924 -0.65273 -0.00001 N -1.18989 -0.7555 0.00001 N -0.05934 1.40823 0. B 1.22491 0.77776 0.00001 B 0.06111 -1.44967 0. B -1.28601 0.67192 -0.00002 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 -0.101884 2.417083 -0.000001 2 1 0 -2.345083 1.225310 -0.000007 3 1 0 -2.042308 -1.296787 0.000018 4 1 0 0.111380 -2.643550 0.000015 5 1 0 2.144200 -1.120310 -0.000015 6 1 0 2.233690 1.418247 0.000032 7 7 0 1.249237 -0.652726 -0.000012 8 7 0 -1.189894 -0.755503 0.000010 9 7 0 -0.059342 1.408226 0.000000 10 5 0 1.224908 0.777759 0.000012 11 5 0 0.061105 -1.449672 -0.000002 12 5 0 -1.286013 0.671919 -0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540131 0.000000 3 H 4.190236 2.540206 0.000000 4 H 5.065125 4.582825 2.540107 0.000000 5 H 4.190232 5.065135 4.190226 2.540200 0.000000 6 H 2.540193 4.582836 5.065133 4.582837 2.540134 7 N 3.353991 4.055386 3.353965 2.293054 1.009749 8 N 3.353963 2.293051 1.009751 2.293041 3.353993 9 N 1.009754 2.293048 3.353990 4.055371 3.353967 10 B 2.108971 3.597935 3.870199 3.597958 2.108972 11 B 3.870189 3.597954 2.108962 1.194936 2.108972 12 B 2.108971 1.194936 2.108977 3.597922 3.870200 6 7 8 9 10 6 H 0.000000 7 N 2.293050 0.000000 8 N 4.055381 2.441295 0.000000 9 N 2.293054 2.441291 2.441285 0.000000 10 B 1.194933 1.430692 2.860448 1.430660 0.000000 11 B 3.597928 1.430657 1.430688 2.860435 2.513143 12 B 3.597960 2.860450 1.430655 1.430689 2.513151 11 12 11 B 0.000000 12 B 2.513141 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 0.052807 -2.418653 -0.000001 2 1 0 2.319732 -1.272652 -0.000007 3 1 0 2.068206 1.255071 0.000018 4 1 0 -0.057705 2.645266 0.000015 5 1 0 -2.121021 1.163597 -0.000015 6 1 0 -2.262014 -1.372621 0.000032 7 7 0 -1.235732 0.677945 -0.000012 8 7 0 1.204982 0.731198 0.000010 9 7 0 0.030749 -1.409140 0.000000 10 5 0 -1.240441 -0.752739 0.000012 11 5 0 -0.031671 1.450614 -0.000002 12 5 0 1.272111 -0.697881 -0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684260 5.2683892 2.6342038 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 197.7427454888 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) = -242.684598044 A.U. after 12 cycles NFock= 12 Conv=0.32D-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 3.27D+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 4.89D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 3.14D-02 3.00D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 8.61D-05 1.96D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.81D-08 4.93D-05. 26 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.28D-11 1.38D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 4.33D-14 3.82D-08. InvSVY: IOpt=1 It= 1 EMax= 1.01D-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 -0.43400 -0.43198 Alpha occ. eigenvalues -- -0.38649 -0.36130 -0.31995 -0.31995 -0.27591 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02421 0.02422 0.08952 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12496 0.16902 0.19642 0.19643 0.24252 Alpha virt. eigenvalues -- 0.27182 0.27182 0.28701 0.34560 0.34563 Alpha virt. eigenvalues -- 0.42106 0.45497 0.45497 0.47909 0.47913 Alpha virt. eigenvalues -- 0.50084 0.55302 0.55304 0.63675 0.67010 Alpha virt. eigenvalues -- 0.76387 0.76394 0.79018 0.79020 0.83801 Alpha virt. eigenvalues -- 0.83802 0.87425 0.88027 0.88499 0.88910 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07219 1.07220 1.09347 Alpha virt. eigenvalues -- 1.11083 1.12903 1.20957 1.20958 1.24711 Alpha virt. eigenvalues -- 1.24713 1.30855 1.30855 1.31034 1.42168 Alpha virt. eigenvalues -- 1.42171 1.49852 1.66268 1.74471 1.74472 Alpha virt. eigenvalues -- 1.80263 1.80265 1.84795 1.84795 1.91397 Alpha virt. eigenvalues -- 1.93277 1.93278 1.98908 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29921 2.32516 2.33068 2.33069 2.34731 Alpha virt. eigenvalues -- 2.34731 2.35655 2.37692 2.37693 2.44112 Alpha virt. eigenvalues -- 2.47244 2.49616 2.49617 2.59834 2.59835 Alpha virt. eigenvalues -- 2.71118 2.71119 2.73524 2.90051 2.90052 Alpha virt. eigenvalues -- 2.90129 3.11325 3.14820 3.14820 3.15235 Alpha virt. eigenvalues -- 3.44216 3.44217 3.56572 3.62912 3.62913 Alpha virt. eigenvalues -- 4.02028 4.16617 4.16619 4.31303 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 0.00015 0.00015 0.00006 -0.00022 0.00006 2 2S -0.00028 -0.00032 -0.00016 0.00028 0.00026 3 3PX 0.00000 0.00000 0.00000 0.00010 0.00040 4 3PY -0.00008 -0.00006 0.00000 0.00025 0.00012 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00000 0.00001 0.00001 -0.00071 -0.00046 7 2S 0.00000 0.00004 0.00004 0.00395 -0.00108 8 3PX 0.00001 0.00002 0.00001 -0.00001 -0.00015 9 3PY 0.00001 -0.00001 0.00000 0.00001 0.00006 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.00014 0.00016 0.00006 -0.00022 0.00005 12 2S 0.00026 -0.00034 -0.00016 0.00031 0.00008 13 3PX -0.00007 0.00005 0.00000 -0.00019 0.00025 14 3PY -0.00004 0.00004 0.00000 -0.00021 -0.00046 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.00001 0.00000 0.00001 -0.00056 0.00051 17 2S 0.00000 0.00003 0.00005 0.00404 -0.00050 18 3PX 0.00000 -0.00001 0.00000 0.00002 0.00006 19 3PY -0.00001 0.00001 0.00002 0.00003 0.00011 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 -0.00005 0.00022 -0.00023 0.00002 22 2S 0.00000 0.00004 -0.00045 0.00016 -0.00049 23 3PX 0.00000 0.00004 -0.00008 0.00018 -0.00030 24 3PY 0.00000 -0.00002 0.00004 -0.00007 0.00002 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00001 0.00000 0.00001 -0.00052 0.00028 27 2S 0.00001 0.00003 0.00005 0.00407 -0.00064 28 3PX -0.00001 -0.00001 -0.00001 -0.00003 0.00001 29 3PY 0.00000 0.00000 -0.00001 -0.00003 -0.00010 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 N 1S -0.00837 -0.27810 0.95280 -0.00002 0.00028 32 2S -0.00029 -0.00969 0.03346 0.00098 -0.00003 33 2PX 0.00000 0.00012 -0.00038 0.00031 -0.00019 34 2PY 0.00000 -0.00007 0.00021 -0.00015 0.00004 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00004 -0.00135 0.00421 -0.00862 0.00041 37 3PX 0.00001 -0.00013 -0.00001 -0.00416 0.00178 38 3PY 0.00003 0.00007 0.00001 0.00212 -0.00016 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00009 0.00231 -0.00813 0.00023 0.00032 41 4YY 0.00005 0.00237 -0.00826 0.00037 0.00027 42 4ZZ 0.00007 0.00240 -0.00811 0.00064 -0.00017 43 4XY 0.00002 0.00006 -0.00011 0.00015 -0.00019 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S -0.67438 0.70072 0.19861 -0.00011 -0.00007 47 2S -0.02363 0.02461 0.00703 0.00093 -0.00022 48 2PX -0.00027 0.00027 0.00007 -0.00031 0.00016 49 2PY -0.00016 0.00016 0.00004 -0.00023 -0.00020 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00306 0.00309 0.00079 -0.00823 0.00187 52 3PX 0.00008 0.00001 0.00011 0.00397 -0.00212 53 3PY 0.00006 0.00002 0.00005 0.00295 0.00221 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00573 -0.00597 -0.00176 0.00006 -0.00040 56 4YY 0.00580 -0.00608 -0.00174 0.00031 0.00011 57 4ZZ 0.00576 -0.00596 -0.00166 0.00066 -0.00010 58 4XY -0.00011 0.00008 0.00001 -0.00017 0.00015 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 N 1S 0.72827 0.64567 0.19486 -0.00009 -0.00018 62 2S 0.02552 0.02268 0.00690 0.00095 -0.00028 63 2PX 0.00001 0.00001 0.00000 0.00004 0.00019 64 2PY -0.00034 -0.00029 -0.00008 0.00038 0.00002 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00330 0.00284 0.00077 -0.00832 0.00234 67 3PX 0.00001 -0.00002 0.00002 -0.00050 -0.00228 68 3PY 0.00010 -0.00002 -0.00012 -0.00488 0.00031 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00634 -0.00563 -0.00172 0.00039 -0.00024 71 4YY -0.00612 -0.00548 -0.00171 0.00003 -0.00032 72 4ZZ -0.00622 -0.00549 -0.00163 0.00065 -0.00009 73 4XY 0.00001 -0.00003 0.00002 0.00007 0.00025 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 B 1S 0.00000 0.00001 0.00001 0.45197 -0.33310 77 2S 0.00011 0.00008 0.00021 0.02586 -0.01899 78 2PX 0.00026 0.00026 0.00010 0.00118 -0.00063 79 2PY -0.00014 -0.00022 0.00037 0.00073 -0.00026 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00042 -0.00013 -0.00057 -0.00319 0.00359 82 3PX -0.00021 -0.00011 0.00001 0.00501 -0.00061 83 3PY 0.00009 0.00021 -0.00022 0.00320 0.00066 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00016 0.00016 0.00002 -0.00341 0.00328 86 4YY 0.00003 -0.00005 0.00030 -0.00376 0.00257 87 4ZZ -0.00004 -0.00002 -0.00006 -0.00463 0.00344 88 4XY -0.00012 -0.00010 -0.00004 0.00025 -0.00011 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 B 1S 0.00000 0.00001 0.00001 0.51409 -0.64913 92 2S -0.00010 0.00009 0.00021 0.02940 -0.03698 93 2PX -0.00023 0.00034 -0.00025 0.00001 -0.00010 94 2PY 0.00014 -0.00011 -0.00029 -0.00149 0.00120 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00041 -0.00017 -0.00057 -0.00393 0.00739 97 3PX 0.00018 -0.00025 0.00019 -0.00005 -0.00065 98 3PY -0.00013 -0.00001 0.00011 -0.00572 -0.00099 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.00015 0.00010 0.00025 -0.00438 0.00557 101 4YY -0.00003 0.00002 0.00007 -0.00391 0.00603 102 4ZZ 0.00004 -0.00002 -0.00006 -0.00527 0.00670 103 4XY 0.00011 -0.00016 0.00013 -0.00010 -0.00033 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 0.00001 0.00001 0.71923 0.67323 107 2S 0.00001 0.00023 0.00010 0.04108 0.03831 108 2PX -0.00024 -0.00027 -0.00011 -0.00161 -0.00088 109 2PY -0.00042 0.00017 0.00006 0.00088 0.00051 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00003 -0.00071 -0.00013 -0.00640 -0.00851 112 3PX 0.00018 0.00014 -0.00003 -0.00438 0.00347 113 3PY 0.00032 -0.00009 0.00002 0.00235 -0.00167 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00017 0.00012 0.00004 -0.00595 -0.00637 116 4YY -0.00016 0.00025 0.00007 -0.00606 -0.00604 117 4ZZ 0.00000 -0.00007 -0.00002 -0.00739 -0.00697 118 4XY 0.00013 0.00010 0.00003 -0.00014 0.00048 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 0.00000 0.07131 -0.10087 -0.08967 -0.15888 2 2S 0.00036 0.00671 -0.02100 -0.01867 -0.08547 3 3PX -0.00038 -0.00021 0.00030 0.00023 0.00018 4 3PY 0.00019 0.00944 -0.01286 -0.01144 -0.00834 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00007 0.01313 0.00276 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0.01237 24 3PY 0.00791 25 3PZ 0.00700 26 6 H 1S 0.52875 27 2S 0.55189 28 3PX 0.00386 29 3PY 0.00169 30 3PZ 0.00052 31 7 N 1S 1.99164 32 2S 0.77182 33 2PX 0.82542 34 2PY 0.86876 35 2PZ 0.86381 36 3S 0.79863 37 3PX 0.34659 38 3PY 0.33873 39 3PZ 0.68627 40 4XX -0.00535 41 4YY -0.00493 42 4ZZ -0.01870 43 4XY 0.00664 44 4XZ 0.00069 45 4YZ 0.00100 46 8 N 1S 1.99164 47 2S 0.77181 48 2PX 0.82847 49 2PY 0.86572 50 2PZ 0.86380 51 3S 0.79862 52 3PX 0.34608 53 3PY 0.33927 54 3PZ 0.68627 55 4XX -0.00551 56 4YY -0.00515 57 4ZZ -0.01870 58 4XY 0.00702 59 4XZ 0.00071 60 4YZ 0.00098 61 9 N 1S 1.99164 62 2S 0.77182 63 2PX 0.88740 64 2PY 0.80680 65 2PZ 0.86380 66 3S 0.79859 67 3PX 0.33531 68 3PY 0.35001 69 3PZ 0.68627 70 4XX -0.00295 71 4YY -0.00372 72 4ZZ -0.01870 73 4XY 0.00304 74 4XZ 0.00113 75 4YZ 0.00056 76 10 B 1S 1.99177 77 2S 0.54678 78 2PX 0.63359 79 2PY 0.61218 80 2PZ 0.25163 81 3S 0.24548 82 3PX 0.09763 83 3PY 0.06077 84 3PZ 0.16726 85 4XX 0.02618 86 4YY 0.02922 87 4ZZ -0.02133 88 4XY 0.02962 89 4XZ 0.00841 90 4YZ 0.01340 91 11 B 1S 1.99177 92 2S 0.54677 93 2PX 0.59974 94 2PY 0.64603 95 2PZ 0.25162 96 3S 0.24554 97 3PX 0.03936 98 3PY 0.11908 99 3PZ 0.16733 100 4XX 0.02928 101 4YY 0.02268 102 4ZZ -0.02133 103 4XY 0.03306 104 4XZ 0.01631 105 4YZ 0.00550 106 12 B 1S 1.99177 107 2S 0.54679 108 2PX 0.63532 109 2PY 0.61044 110 2PZ 0.25163 111 3S 0.24549 112 3PX 0.10065 113 3PY 0.05777 114 3PZ 0.16727 115 4XX 0.02576 116 4YY 0.02930 117 4ZZ -0.02133 118 4XY 0.02995 119 4XZ 0.00800 120 4YZ 0.01381 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455303 -0.003444 -0.000107 0.000008 -0.000107 -0.003445 2 H -0.003444 0.779578 -0.003445 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003445 0.455286 -0.003446 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003446 0.779556 -0.003445 -0.000098 5 H -0.000107 0.000008 -0.000107 -0.003445 0.455305 -0.003444 6 H -0.003445 -0.000098 0.000008 -0.000098 -0.003444 0.779573 7 N 0.002242 -0.000062 0.002243 -0.037324 0.356182 -0.037328 8 N 0.002242 -0.037321 0.356190 -0.037326 0.002242 -0.000062 9 N 0.356181 -0.037324 0.002243 -0.000062 0.002242 -0.037322 10 B -0.030044 0.002907 0.000831 0.002906 -0.030038 0.383123 11 B 0.000832 0.002906 -0.030042 0.383130 -0.030048 0.002907 12 B -0.030045 0.383118 -0.030040 0.002907 0.000832 0.002908 7 8 9 10 11 12 1 H 0.002242 0.002242 0.356181 -0.030044 0.000832 -0.030045 2 H -0.000062 -0.037321 -0.037324 0.002907 0.002906 0.383118 3 H 0.002243 0.356190 0.002243 0.000831 -0.030042 -0.030040 4 H -0.037324 -0.037326 -0.000062 0.002906 0.383130 0.002907 5 H 0.356182 0.002242 0.002242 -0.030038 -0.030048 0.000832 6 H -0.037328 -0.000062 -0.037322 0.383123 0.002907 0.002908 7 N 6.335057 -0.026660 -0.026636 0.460141 0.460194 -0.017036 8 N -0.026660 6.335048 -0.026658 -0.017026 0.460182 0.460179 9 N -0.026636 -0.026658 6.334993 0.460202 -0.017041 0.460172 10 B 0.460141 -0.017026 0.460202 3.477642 -0.009017 -0.009023 11 B 0.460194 0.460182 -0.017041 -0.009017 3.477747 -0.009014 12 B -0.017036 0.460179 0.460172 -0.009023 -0.009014 3.477669 Mulliken charges: 1 1 H 0.250386 2 H -0.086724 3 H 0.250387 4 H -0.086707 5 H 0.250380 6 H -0.086721 7 N -0.471015 8 N -0.471029 9 N -0.470990 10 B 0.307395 11 B 0.307263 12 B 0.307374 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220635 8 N -0.220642 9 N -0.220604 10 B 0.220674 11 B 0.220556 12 B 0.220650 APT charges: 1 1 H 0.188909 2 H -0.206396 3 H 0.188863 4 H -0.206353 5 H 0.188846 6 H -0.206405 7 N -0.820521 8 N -0.820306 9 N -0.820505 10 B 0.837990 11 B 0.838004 12 B 0.837873 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N -0.631674 8 N -0.631443 9 N -0.631596 10 B 0.631585 11 B 0.631651 12 B 0.631477 Electronic spatial extent (au): = 476.2634 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2430 YY= -33.2434 ZZ= -36.8218 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1931 YY= 1.1926 ZZ= -2.3857 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9422 YYY= -14.3610 ZZZ= 0.0000 XYY= 0.9420 XXY= 14.3608 XXZ= 0.0000 XZZ= -0.0001 YZZ= -0.0004 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8714 YYYY= -303.8710 ZZZZ= -36.6059 XXXY= 0.0009 XXXZ= 0.0009 YYYX= 0.0006 YYYZ= 0.0000 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -101.2905 XXZZ= -61.7555 YYZZ= -61.7563 XXYZ= 0.0001 YYXZ= 0.0003 ZZXY= 0.0001 N-N= 1.977427454888D+02 E-N=-9.594877055155D+02 KE= 2.403795229167D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.315469 21.954832 2 O -14.315467 21.954806 3 O -14.315462 21.954790 4 O -6.746802 10.796582 5 O -6.746795 10.794982 6 O -6.746793 10.794939 7 O -0.888513 1.824976 8 O -0.835121 1.979204 9 O -0.835118 1.979202 10 O -0.551315 1.276464 11 O -0.524547 1.473062 12 O -0.524544 1.473062 13 O -0.434000 1.481260 14 O -0.433996 1.481273 15 O -0.431975 1.596570 16 O -0.386488 0.902871 17 O -0.361300 1.143102 18 O -0.319949 1.188446 19 O -0.319946 1.188441 20 O -0.275906 1.475431 21 O -0.275901 1.475465 22 V 0.024214 1.052931 23 V 0.024217 1.052953 24 V 0.089521 1.039986 25 V 0.118238 1.085614 26 V 0.118240 1.085631 27 V 0.124962 1.392500 28 V 0.169023 1.091934 29 V 0.196420 1.111775 30 V 0.196432 1.111782 31 V 0.242521 0.752738 32 V 0.271818 1.069785 33 V 0.271825 1.069772 34 V 0.287008 1.027168 35 V 0.345600 1.607681 36 V 0.345627 1.607948 37 V 0.421065 1.588715 38 V 0.454971 1.253646 39 V 0.454973 1.253645 40 V 0.479090 1.517058 41 V 0.479133 1.516998 42 V 0.500837 1.391344 43 V 0.553019 2.133069 44 V 0.553041 2.133011 45 V 0.636754 3.007649 46 V 0.670098 2.913797 47 V 0.763871 2.073410 48 V 0.763939 2.073291 49 V 0.790181 2.857775 50 V 0.790196 2.857740 51 V 0.838014 2.552374 52 V 0.838018 2.552386 53 V 0.874252 1.928645 54 V 0.880272 2.876416 55 V 0.884991 2.844971 56 V 0.889105 2.602059 57 V 0.889108 2.602034 58 V 1.020899 2.261556 59 V 1.072192 2.407028 60 V 1.072203 2.407043 61 V 1.093472 2.039153 62 V 1.110834 2.632444 63 V 1.129032 2.032559 64 V 1.209572 2.101112 65 V 1.209577 2.101115 66 V 1.247108 2.313063 67 V 1.247127 2.313119 68 V 1.308547 2.291381 69 V 1.308548 2.291378 70 V 1.310343 2.176791 71 V 1.421677 2.745403 72 V 1.421711 2.745458 73 V 1.498519 2.514562 74 V 1.662682 3.325414 75 V 1.744706 3.159474 76 V 1.744717 3.159560 77 V 1.802627 3.023686 78 V 1.802650 3.023539 79 V 1.847947 2.817963 80 V 1.847948 2.817955 81 V 1.913975 2.886397 82 V 1.932767 3.310360 83 V 1.932780 3.310375 84 V 1.989081 3.270350 85 V 2.148710 3.311192 86 V 2.148712 3.311193 87 V 2.299214 3.603813 88 V 2.325156 3.124082 89 V 2.330678 3.547964 90 V 2.330693 3.547961 91 V 2.347313 3.141236 92 V 2.347314 3.141237 93 V 2.356554 3.796364 94 V 2.376924 3.711594 95 V 2.376927 3.711588 96 V 2.441118 3.419806 97 V 2.472436 3.627342 98 V 2.496157 3.784029 99 V 2.496175 3.783973 100 V 2.598340 3.553877 101 V 2.598347 3.553885 102 V 2.711183 4.140349 103 V 2.711190 4.140398 104 V 2.735241 3.729287 105 V 2.900514 4.501306 106 V 2.900515 4.501334 107 V 2.901295 4.661287 108 V 3.113253 4.563980 109 V 3.148197 4.609155 110 V 3.148198 4.609161 111 V 3.152353 5.005688 112 V 3.442157 5.692236 113 V 3.442170 5.692341 114 V 3.565722 6.696937 115 V 3.629116 7.638136 116 V 3.629127 7.638107 117 V 4.020284 7.867206 118 V 4.166173 9.795203 119 V 4.166188 9.795199 120 V 4.313035 8.870861 Total kinetic energy from orbitals= 2.403795229167D+02 Exact polarizability: 62.447 0.000 62.445 0.000 0.000 27.640 Approx polarizability: 84.829 0.000 84.827 0.000 0.000 40.290 ******************************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 FREQ 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) 0.56573 0.16527 2 H 1 S Ryd( 2S) 0.00101 0.62900 3 H 1 px Ryd( 2p) 0.00035 2.51090 4 H 1 py Ryd( 2p) 0.00053 3.09247 5 H 1 pz Ryd( 2p) 0.00039 2.26809 6 H 2 S Val( 1S) 1.07585 0.01000 7 H 2 S Ryd( 2S) 0.00025 0.73747 8 H 2 px Ryd( 2p) 0.00032 2.83281 9 H 2 py Ryd( 2p) 0.00010 2.52992 10 H 2 pz Ryd( 2p) 0.00001 2.22599 11 H 3 S Val( 1S) 0.56573 0.16527 12 H 3 S Ryd( 2S) 0.00101 0.62900 13 H 3 px Ryd( 2p) 0.00048 2.93607 14 H 3 py Ryd( 2p) 0.00040 2.66731 15 H 3 pz Ryd( 2p) 0.00039 2.26809 16 H 4 S Val( 1S) 1.07584 0.01000 17 H 4 S Ryd( 2S) 0.00025 0.73746 18 H 4 px Ryd( 2p) 0.00001 2.39976 19 H 4 py Ryd( 2p) 0.00042 2.96298 20 H 4 pz Ryd( 2p) 0.00001 2.22599 21 H 5 S Val( 1S) 0.56573 0.16527 22 H 5 S Ryd( 2S) 0.00101 0.62900 23 H 5 px Ryd( 2p) 0.00049 2.95809 24 H 5 py Ryd( 2p) 0.00039 2.64529 25 H 5 pz Ryd( 2p) 0.00039 2.26810 26 H 6 S Val( 1S) 1.07585 0.01000 27 H 6 S Ryd( 2S) 0.00025 0.73747 28 H 6 px Ryd( 2p) 0.00031 2.81153 29 H 6 py Ryd( 2p) 0.00012 2.55120 30 H 6 pz Ryd( 2p) 0.00001 2.22599 31 N 7 S Cor( 1S) 1.99943 -14.13063 32 N 7 S Val( 2S) 1.38325 -0.58958 33 N 7 S Ryd( 3S) 0.00034 1.59071 34 N 7 S Ryd( 4S) 0.00002 3.78951 35 N 7 px Val( 2p) 1.51291 -0.23682 36 N 7 px Ryd( 3p) 0.00204 1.25177 37 N 7 py Val( 2p) 1.57499 -0.26816 38 N 7 py Ryd( 3p) 0.00127 1.18377 39 N 7 pz Val( 2p) 1.62704 -0.22312 40 N 7 pz Ryd( 3p) 0.00005 0.82006 41 N 7 dxy Ryd( 3d) 0.00032 2.67665 42 N 7 dxz Ryd( 3d) 0.00006 1.95308 43 N 7 dyz Ryd( 3d) 0.00005 1.97420 44 N 7 dx2y2 Ryd( 3d) 0.00022 2.59643 45 N 7 dz2 Ryd( 3d) 0.00040 2.36136 46 N 8 S Cor( 1S) 1.99943 -14.13064 47 N 8 S Val( 2S) 1.38325 -0.58958 48 N 8 S Ryd( 3S) 0.00034 1.59073 49 N 8 S Ryd( 4S) 0.00002 3.78949 50 N 8 px Val( 2p) 1.51728 -0.23903 51 N 8 px Ryd( 3p) 0.00199 1.24695 52 N 8 py Val( 2p) 1.57063 -0.26596 53 N 8 py Ryd( 3p) 0.00133 1.18858 54 N 8 pz Val( 2p) 1.62704 -0.22313 55 N 8 pz Ryd( 3p) 0.00005 0.82006 56 N 8 dxy Ryd( 3d) 0.00034 2.69102 57 N 8 dxz Ryd( 3d) 0.00006 1.95454 58 N 8 dyz Ryd( 3d) 0.00005 1.97273 59 N 8 dx2y2 Ryd( 3d) 0.00020 2.58207 60 N 8 dz2 Ryd( 3d) 0.00040 2.36135 61 N 9 S Cor( 1S) 1.99943 -14.13064 62 N 9 S Val( 2S) 1.38326 -0.58958 63 N 9 S Ryd( 3S) 0.00034 1.59067 64 N 9 S Ryd( 4S) 0.00002 3.78961 65 N 9 px Val( 2p) 1.60167 -0.28163 66 N 9 px Ryd( 3p) 0.00094 1.15458 67 N 9 py Val( 2p) 1.48624 -0.22336 68 N 9 py Ryd( 3p) 0.00238 1.28102 69 N 9 pz Val( 2p) 1.62704 -0.22313 70 N 9 pz Ryd( 3p) 0.00005 0.82008 71 N 9 dxy Ryd( 3d) 0.00014 2.54196 72 N 9 dxz Ryd( 3d) 0.00004 1.98328 73 N 9 dyz Ryd( 3d) 0.00007 1.94398 74 N 9 dx2y2 Ryd( 3d) 0.00039 2.73113 75 N 9 dz2 Ryd( 3d) 0.00040 2.36135 76 B 10 S Cor( 1S) 1.99917 -6.65184 77 B 10 S Val( 2S) 0.62940 0.07001 78 B 10 S Ryd( 3S) 0.00092 0.77015 79 B 10 S Ryd( 4S) 0.00018 3.14037 80 B 10 px Val( 2p) 0.68446 0.19746 81 B 10 px Ryd( 3p) 0.00368 0.57538 82 B 10 py Val( 2p) 0.55464 0.19375 83 B 10 py Ryd( 3p) 0.00443 0.49570 84 B 10 pz Val( 2p) 0.37016 0.01427 85 B 10 pz Ryd( 3p) 0.00048 0.44326 86 B 10 dxy Ryd( 3d) 0.00148 2.20863 87 B 10 dxz Ryd( 3d) 0.00073 1.52728 88 B 10 dyz Ryd( 3d) 0.00101 1.56039 89 B 10 dx2y2 Ryd( 3d) 0.00179 2.07815 90 B 10 dz2 Ryd( 3d) 0.00050 1.90434 91 B 11 S Cor( 1S) 1.99917 -6.65184 92 B 11 S Val( 2S) 0.62940 0.07001 93 B 11 S Ryd( 3S) 0.00092 0.77012 94 B 11 S Ryd( 4S) 0.00018 3.14034 95 B 11 px Val( 2p) 0.47912 0.19159 96 B 11 px Ryd( 3p) 0.00486 0.44930 97 B 11 py Val( 2p) 0.75998 0.19962 98 B 11 py Ryd( 3p) 0.00325 0.62166 99 B 11 pz Val( 2p) 0.37018 0.01426 100 B 11 pz Ryd( 3p) 0.00048 0.44318 101 B 11 dxy Ryd( 3d) 0.00190 2.03007 102 B 11 dxz Ryd( 3d) 0.00117 1.57968 103 B 11 dyz Ryd( 3d) 0.00057 1.50800 104 B 11 dx2y2 Ryd( 3d) 0.00137 2.25671 105 B 11 dz2 Ryd( 3d) 0.00050 1.90431 106 B 12 S Cor( 1S) 1.99917 -6.65184 107 B 12 S Val( 2S) 0.62940 0.07001 108 B 12 S Ryd( 3S) 0.00092 0.77023 109 B 12 S Ryd( 4S) 0.00018 3.14027 110 B 12 px Val( 2p) 0.69506 0.19776 111 B 12 px Ryd( 3p) 0.00362 0.58188 112 B 12 py Val( 2p) 0.54403 0.19345 113 B 12 py Ryd( 3p) 0.00449 0.48917 114 B 12 pz Val( 2p) 0.37016 0.01426 115 B 12 pz Ryd( 3p) 0.00048 0.44325 116 B 12 dxy Ryd( 3d) 0.00152 2.19147 117 B 12 dxz Ryd( 3d) 0.00071 1.52456 118 B 12 dyz Ryd( 3d) 0.00103 1.56312 119 B 12 dx2y2 Ryd( 3d) 0.00175 2.09531 120 B 12 dz2 Ryd( 3d) 0.00050 1.90434 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43199 0.00000 0.56573 0.00228 0.56801 H 2 -0.07654 0.00000 1.07585 0.00069 1.07654 H 3 0.43199 0.00000 0.56573 0.00228 0.56801 H 4 -0.07654 0.00000 1.07584 0.00069 1.07654 H 5 0.43198 0.00000 0.56573 0.00228 0.56802 H 6 -0.07654 0.00000 1.07585 0.00069 1.07654 N 7 -1.10241 1.99943 6.09820 0.00478 8.10241 N 8 -1.10242 1.99943 6.09821 0.00478 8.10242 N 9 -1.10241 1.99943 6.09821 0.00478 8.10241 B 10 0.74698 1.99917 2.23865 0.01520 4.25302 B 11 0.74694 1.99917 2.23868 0.01520 4.25306 B 12 0.74698 1.99917 2.23864 0.01520 4.25302 ======================================================================= * Total * 0.00000 11.99579 29.93532 0.06888 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93532 ( 99.7844% of 30) Natural Minimal Basis 41.93112 ( 99.8360% of 42) Natural Rydberg Basis 0.06888 ( 0.1640% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.57) H 2 1S( 1.08) H 3 1S( 0.57) H 4 1S( 1.08) H 5 1S( 0.57) H 6 1S( 1.08) N 7 [core]2S( 1.38)2p( 4.71) N 8 [core]2S( 1.38)2p( 4.71) N 9 [core]2S( 1.38)2p( 4.71) B 10 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 11 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 12 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 40.69824 1.30176 6 12 0 3 3 3 0.03 2(2) 1.90 40.69824 1.30176 6 12 0 3 3 3 0.03 3(1) 1.80 41.27976 0.72024 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28396 ( 97.613% of 30) ================== ============================ Total Lewis 41.27976 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67699 ( 1.612% of 42) Rydberg non-Lewis 0.04325 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72024 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98495) BD ( 1) H 1 - N 9 ( 28.08%) 0.5299* H 1 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0006 -0.0295 0.0000 ( 71.92%) 0.8481* N 9 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 -0.0192 -0.0003 0.8780 0.0130 0.0000 0.0000 0.0005 0.0000 0.0000 0.0122 0.0119 2. (1.98670) BD ( 1) H 2 - B 12 ( 54.03%) 0.7351* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0168 0.0092 0.0000 ( 45.97%) 0.6780* B 12 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.6925 -0.0236 -0.3799 0.0129 0.0000 0.0000 -0.0199 0.0000 0.0000 0.0127 -0.0098 3. (1.98495) BD ( 1) H 3 - N 8 ( 28.08%) 0.5299* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0252 -0.0153 0.0000 ( 71.92%) 0.8481* N 8 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7508 0.0112 0.4556 0.0068 0.0000 0.0000 0.0108 0.0000 0.0000 0.0056 -0.0119 4. (1.98670) BD ( 1) H 4 - B 11 ( 54.03%) 0.7351* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0004 -0.0192 0.0000 ( 45.97%) 0.6780* B 11 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.0172 0.0006 0.7897 -0.0269 0.0000 0.0000 -0.0010 0.0000 0.0000 -0.0236 -0.0098 5. (1.98495) BD ( 1) H 5 - N 7 ( 28.08%) 0.5299* H 5 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0259 0.0142 0.0000 ( 71.92%) 0.8481* N 7 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.7700 0.0114 -0.4224 -0.0063 0.0000 0.0000 0.0103 0.0000 0.0000 -0.0065 0.0119 6. (1.98670) BD ( 1) H 6 - B 10 ( 54.03%) 0.7351* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0164 0.0100 0.0000 ( 45.97%) 0.6780* B 10 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.6753 0.0230 -0.4098 0.0140 0.0000 0.0000 0.0209 0.0000 0.0000 0.0109 -0.0098 7. (1.98438) BD ( 1) N 7 - B 10 ( 76.47%) 0.8745* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.0439 0.0139 0.7824 -0.0078 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0072 0.0085 ( 23.53%) 0.4851* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.0044 0.0369 -0.8256 -0.0445 0.0000 0.0000 -0.0037 0.0000 0.0000 0.0451 0.0206 8. (1.98438) BD ( 1) N 7 - B 11 ( 76.47%) 0.8745* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6363 -0.0140 0.4574 0.0076 0.0000 0.0000 0.0068 0.0000 0.0000 0.0025 -0.0085 ( 23.53%) 0.4851* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.6940 -0.0574 -0.4473 0.0072 0.0000 0.0000 0.0424 0.0000 0.0000 0.0157 -0.0206 9. (1.82092) BD ( 2) N 7 - B 11 ( 88.21%) 0.9392* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0043 -0.0018 0.0000 0.0000 ( 11.79%) 0.3433* B 11 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0469 -0.0397 0.0000 0.0000 10. (1.98438) BD ( 1) N 8 - B 11 ( 76.47%) 0.8745* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.6557 0.0137 0.4292 0.0082 0.0000 0.0000 -0.0065 0.0000 0.0000 0.0030 -0.0085 ( 23.53%) 0.4851* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.7128 0.0570 -0.4166 0.0097 0.0000 0.0000 -0.0409 0.0000 0.0000 0.0193 -0.0206 11. (1.98438) BD ( 1) N 8 - B 12 ( 76.47%) 0.8745* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.0780 -0.0135 0.7798 -0.0083 0.0000 0.0000 0.0013 0.0000 0.0000 0.0071 0.0085 ( 23.53%) 0.4851* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0404 -0.0349 -0.8247 -0.0461 0.0000 0.0000 0.0076 0.0000 0.0000 0.0446 0.0206 12. (1.82090) BD ( 2) N 8 - B 12 ( 88.21%) 0.9392* N 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0037 -0.0028 0.0000 0.0000 ( 11.79%) 0.3433* B 12 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0109 0.0604 0.0000 0.0000 13. (1.98438) BD ( 1) N 9 - B 10 ( 76.47%) 0.8745* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7143 -0.0005 -0.3223 0.0159 0.0000 0.0000 0.0055 0.0000 0.0000 -0.0046 0.0085 ( 23.53%) 0.4851* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7344 -0.0224 0.3773 0.0533 0.0000 0.0000 0.0348 0.0000 0.0000 -0.0289 0.0206 14. (1.82091) BD ( 2) N 9 - B 10 ( 88.21%) 0.9392* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0006 0.0046 0.0000 0.0000 ( 11.79%) 0.3433* B 10 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0578 -0.0208 0.0000 0.0000 15. (1.98438) BD ( 1) N 9 - B 12 ( 76.47%) 0.8745* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6995 0.0002 0.3532 -0.0159 0.0000 0.0000 0.0059 0.0000 0.0000 0.0041 -0.0085 ( 23.53%) 0.4851* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7172 -0.0201 -0.4090 -0.0542 0.0000 0.0000 0.0372 0.0000 0.0000 0.0257 -0.0206 16. (1.99943) CR ( 1) N 7 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 17. (1.99943) CR ( 1) N 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99943) CR ( 1) N 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99917) CR ( 1) B 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99917) CR ( 1) B 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99917) CR ( 1) B 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00102) RY*( 1) H 1 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0026 -0.1196 0.0000 23. (0.00039) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 24. (0.00035) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9998 0.0218 0.0000 25. (0.00001) RY*( 4) H 1 s( 1.52%)p64.91( 98.48%) 26. (0.00026) RY*( 1) H 2 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0305 -0.0167 0.0000 27. (0.00001) RY*( 2) H 2 s( 0.12%)p99.99( 99.88%) 28. (0.00001) RY*( 3) H 2 s( 0.04%)p99.99( 99.96%) 29. (0.00001) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 30. (0.00102) RY*( 1) H 3 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1023 0.0620 0.0000 31. (0.00039) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 32. (0.00035) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 -0.5188 0.8549 0.0000 33. (0.00001) RY*( 4) H 3 s( 1.52%)p64.89( 98.48%) 34. (0.00026) RY*( 1) H 4 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0008 0.0348 0.0000 35. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 36. (0.00001) RY*( 3) H 4 s( 0.16%)p99.99( 99.84%) 37. (0.00001) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 38. (0.00102) RY*( 1) H 5 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1049 0.0575 0.0000 39. (0.00039) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 40. (0.00035) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.4810 0.8767 0.0000 41. (0.00001) RY*( 4) H 5 s( 1.52%)p64.90( 98.48%) 42. (0.00025) RY*( 1) H 6 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0297 -0.0180 0.0000 43. (0.00001) RY*( 2) H 6 s( 0.12%)p99.99( 99.88%) 44. (0.00001) RY*( 3) H 6 s( 0.04%)p99.99( 99.96%) 45. (0.00001) RY*( 4) H 6 s( 0.00%)p 1.00(100.00%) 46. (0.00156) RY*( 1) N 7 s( 0.72%)p99.99( 92.49%)d 9.46( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 -0.0034 -0.8431 0.0019 0.4626 0.0000 0.0000 0.2198 0.0000 0.0000 -0.1401 -0.0002 47. (0.00095) RY*( 2) N 7 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0005 0.4787 0.0008 0.8725 0.0000 0.0000 -0.0526 0.0000 0.0000 -0.0825 0.0000 48. (0.00010) RY*( 3) N 7 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1932 -0.0044 -0.0300 0.0024 0.0164 0.0000 0.0000 -0.3200 0.0000 0.0000 0.2036 -0.2086 49. (0.00009) RY*( 4) N 7 s( 0.00%)p 1.00( 58.06%)d 0.72( 41.94%) 50. (0.00004) RY*( 5) N 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00003) RY*( 6) N 7 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 52. (0.00002) RY*( 7) N 7 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 53. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 41.94%)d 1.38( 58.06%) 54. (0.00001) RY*( 9) N 7 s( 13.27%)p 0.54( 7.22%)d 5.99( 79.51%) 55. (0.00001) RY*(10) N 7 s( 5.27%)p 0.01( 0.03%)d17.97( 94.69%) 56. (0.00156) RY*( 1) N 8 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0033 0.8221 0.0020 0.4990 0.0000 0.0000 -0.2312 0.0000 0.0000 -0.1204 -0.0002 57. (0.00095) RY*( 2) N 8 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.5164 0.0008 0.8507 0.0000 0.0000 0.0452 0.0000 0.0000 -0.0867 0.0000 58. (0.00010) RY*( 3) N 8 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1931 0.0043 0.0292 0.0026 0.0177 0.0000 0.0000 0.3363 0.0000 0.0000 0.1753 -0.2086 59. (0.00009) RY*( 4) N 8 s( 0.00%)p 1.00( 58.04%)d 0.72( 41.96%) 60. (0.00004) RY*( 5) N 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 61. (0.00003) RY*( 6) N 8 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 62. (0.00002) RY*( 7) N 8 s( 99.68%)p 0.00( 0.11%)d 0.00( 0.22%) 63. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 41.96%)d 1.38( 58.04%) 64. (0.00001) RY*( 9) N 8 s( 13.28%)p 0.54( 7.22%)d 5.99( 79.50%) 65. (0.00001) RY*(10) N 8 s( 5.26%)p 0.01( 0.03%)d17.99( 94.70%) 66. (0.00156) RY*( 1) N 9 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0001 0.0213 -0.0039 -0.9615 0.0000 0.0000 0.0113 0.0000 0.0000 0.2604 -0.0002 67. (0.00095) RY*( 2) N 9 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0001 0.0000 0.0009 0.9950 0.0000 0.0220 0.0000 0.0000 -0.0977 0.0000 0.0000 0.0041 0.0000 68. (0.00010) RY*( 3) N 9 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1932 0.0001 0.0006 -0.0050 -0.0342 0.0000 0.0000 -0.0164 0.0000 0.0000 -0.3790 -0.2087 69. (0.00009) RY*( 4) N 9 s( 0.00%)p 1.00( 58.01%)d 0.72( 41.99%) 70. (0.00004) RY*( 5) N 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 71. (0.00003) RY*( 6) N 9 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 72. (0.00002) RY*( 7) N 9 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.23%) 73. (0.00000) RY*( 8) N 9 s( 0.00%)p 1.00( 41.99%)d 1.38( 58.01%) 74. (0.00001) RY*( 9) N 9 s( 13.24%)p 0.54( 7.21%)d 6.01( 79.55%) 75. (0.00001) RY*(10) N 9 s( 5.32%)p 0.01( 0.04%)d17.78( 94.64%) 76. (0.00332) RY*( 1) B 10 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 0.0345 0.7643 0.0209 0.4640 0.0000 0.0000 0.3922 0.0000 0.0000 0.2042 -0.0479 77. (0.00272) RY*( 2) B 10 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0424 -0.5171 -0.0700 0.8519 0.0000 0.0000 0.0062 0.0000 -0.0001 -0.0120 0.0000 78. (0.00202) RY*( 3) B 10 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0476 -0.0156 0.0000 -0.5260 0.8490 0.0000 0.0000 79. (0.00072) RY*( 4) B 10 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0254 -0.1464 0.0154 -0.0889 0.0000 0.0000 0.2828 0.0000 0.0000 0.1473 0.0306 80. (0.00042) RY*( 5) B 10 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 -0.0001 0.0000 -0.0299 -0.0094 0.0493 0.0156 0.0000 0.0000 -0.4609 0.0000 0.0000 0.8854 0.0000 81. (0.00021) RY*( 6) B 10 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1352 0.9213 -0.0066 0.1157 -0.0040 0.0703 0.0000 0.0000 -0.2998 0.0000 0.0000 -0.1561 0.0136 82. (0.00012) RY*( 7) B 10 s( 0.00%)p 1.00( 63.25%)d 0.58( 36.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7953 0.0000 0.5087 0.3297 0.0000 0.0000 83. (0.00000) RY*( 8) B 10 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 84. (0.00000) RY*( 9) B 10 s( 0.00%)p 1.00( 36.87%)d 1.71( 63.13%) 85. (0.00001) RY*(10) B 10 s( 0.19%)p 1.21( 0.22%)d99.99( 99.59%) 86. (0.00332) RY*( 1) B 11 s( 0.11%)p99.99( 80.10%)d99.99( 19.79%) 0.0000 -0.0053 0.0134 0.0300 0.0009 0.0195 -0.0403 -0.8939 0.0000 0.0000 -0.0193 0.0000 0.0000 -0.4418 -0.0480 87. (0.00272) RY*( 2) B 11 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0818 0.9963 -0.0018 0.0217 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0006 0.0000 88. (0.00202) RY*( 3) B 11 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0163 0.0000 0.9982 0.0311 0.0000 0.0000 89. (0.00072) RY*( 4) B 11 s( 86.72%)p 0.03( 3.03%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0006 -0.0037 -0.0297 0.1713 0.0000 0.0000 -0.0140 0.0000 0.0000 -0.3185 0.0306 90. (0.00042) RY*( 5) B 11 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0001 0.0000 0.0576 0.0183 0.0013 0.0004 0.0000 0.0000 0.9972 0.0000 0.0000 -0.0435 0.0000 91. (0.00021) RY*( 6) B 11 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1352 0.9213 -0.0002 0.0030 0.0077 -0.1353 0.0000 0.0001 0.0147 0.0000 0.0000 0.3377 0.0136 92. (0.00012) RY*( 7) B 11 s( 0.00%)p 1.00( 63.26%)d 0.58( 36.74%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0026 0.7953 0.0000 0.0317 -0.6053 0.0000 0.0000 93. (0.00000) RY*( 8) B 11 s( 0.00%)p 1.00( 36.87%)d 1.71( 63.13%) 94. (0.00000) RY*( 9) B 11 s( 26.31%)p 0.57( 14.96%)d 2.23( 58.74%) 95. (0.00001) RY*(10) B 11 s( 0.18%)p 1.48( 0.26%)d99.99( 99.56%) 96. (0.00332) RY*( 1) B 12 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0300 -0.0354 -0.7838 0.0194 0.4302 0.0000 0.0000 -0.3729 0.0000 0.0000 0.2376 -0.0479 97. (0.00272) RY*( 2) B 12 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 -0.0001 0.0000 -0.0394 0.4795 -0.0718 0.8736 0.0000 0.0000 -0.0071 0.0000 0.0001 -0.0114 0.0000 98. (0.00202) RY*( 3) B 12 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0476 0.0167 0.0000 0.4721 0.8801 0.0000 0.0000 99. (0.00072) RY*( 4) B 12 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0055 -0.0261 0.1502 0.0143 -0.0823 0.0000 0.0000 -0.2690 0.0000 0.0000 0.1711 0.0306 100. (0.00042) RY*( 5) B 12 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0002 0.0000 0.0277 0.0088 0.0505 0.0160 0.0000 0.0000 0.5363 0.0000 0.0000 0.8419 0.0000 101. (0.00021) RY*( 6) B 12 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9213 0.0068 -0.1187 -0.0037 0.0651 0.0000 0.0002 0.2851 -0.0001 0.0000 -0.1816 0.0136 102. (0.00012) RY*( 7) B 12 s( 0.00%)p 1.00( 63.26%)d 0.58( 36.74%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0025 -0.7954 0.0000 0.5402 -0.2749 0.0000 0.0000 103. (0.00000) RY*( 8) B 12 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 104. (0.00000) RY*( 9) B 12 s( 0.00%)p 1.00( 36.86%)d 1.71( 63.14%) 105. (0.00001) RY*(10) B 12 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 106. (0.01234) BD*( 1) H 1 - N 9 ( 71.92%) 0.8481* H 1 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0006 -0.0295 0.0000 ( 28.08%) -0.5299* N 9 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 -0.0192 -0.0003 0.8780 0.0130 0.0000 0.0000 0.0005 0.0000 0.0000 0.0122 0.0119 107. (0.00614) BD*( 1) H 2 - B 12 ( 45.97%) 0.6780* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0168 -0.0092 0.0000 ( 54.03%) -0.7351* B 12 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.6925 0.0236 0.3799 -0.0129 0.0000 0.0000 0.0199 0.0000 0.0000 -0.0127 0.0098 108. (0.01234) BD*( 1) H 3 - N 8 ( 71.92%) 0.8481* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0252 -0.0153 0.0000 ( 28.08%) -0.5299* N 8 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7508 0.0112 0.4556 0.0068 0.0000 0.0000 0.0108 0.0000 0.0000 0.0056 -0.0119 109. (0.00614) BD*( 1) H 4 - B 11 ( 45.97%) 0.6780* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0004 0.0192 0.0000 ( 54.03%) -0.7351* B 11 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.0172 -0.0006 -0.7897 0.0269 0.0000 0.0000 0.0010 0.0000 0.0000 0.0236 0.0098 110. (0.01234) BD*( 1) H 5 - N 7 ( 71.92%) 0.8481* H 5 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0259 0.0142 0.0000 ( 28.08%) -0.5299* N 7 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.7700 0.0114 -0.4224 -0.0063 0.0000 0.0000 0.0103 0.0000 0.0000 -0.0065 0.0119 111. (0.00614) BD*( 1) H 6 - B 10 ( 45.97%) 0.6780* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0164 -0.0100 0.0000 ( 54.03%) -0.7351* B 10 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.6753 -0.0230 0.4098 -0.0140 0.0000 0.0000 -0.0209 0.0000 0.0000 -0.0109 0.0098 112. (0.01539) BD*( 1) N 7 - B 10 ( 23.53%) 0.4851* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.0439 -0.0139 -0.7824 0.0078 0.0000 0.0000 0.0006 0.0000 0.0000 -0.0072 -0.0085 ( 76.47%) -0.8745* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.0044 -0.0369 0.8256 0.0445 0.0000 0.0000 0.0037 0.0000 0.0000 -0.0451 -0.0206 113. (0.01539) BD*( 1) N 7 - B 11 ( 23.53%) 0.4851* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.6363 0.0140 -0.4574 -0.0076 0.0000 0.0000 -0.0068 0.0000 0.0000 -0.0025 0.0085 ( 76.47%) -0.8745* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.6940 0.0574 0.4473 -0.0072 0.0000 0.0000 -0.0424 0.0000 0.0000 -0.0157 0.0206 114. (0.17642) BD*( 2) N 7 - B 11 ( 11.79%) 0.3433* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 -0.0043 0.0018 0.0000 0.0000 ( 88.21%) -0.9392* B 11 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 0.0469 0.0397 0.0000 0.0000 115. (0.01539) BD*( 1) N 8 - B 11 ( 23.53%) 0.4851* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6557 -0.0137 -0.4292 -0.0082 0.0000 0.0000 0.0065 0.0000 0.0000 -0.0030 0.0085 ( 76.47%) -0.8745* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7128 -0.0570 0.4166 -0.0097 0.0000 0.0000 0.0409 0.0000 0.0000 -0.0193 0.0206 116. (0.01539) BD*( 1) N 8 - B 12 ( 23.53%) 0.4851* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0780 0.0135 -0.7798 0.0083 0.0000 0.0000 -0.0013 0.0000 0.0000 -0.0071 -0.0085 ( 76.47%) -0.8745* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.0404 0.0349 0.8247 0.0461 0.0000 0.0000 -0.0076 0.0000 0.0000 -0.0446 -0.0206 117. (0.17641) BD*( 2) N 8 - B 12 ( 11.79%) 0.3433* N 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 0.0037 0.0028 0.0000 0.0000 ( 88.21%) -0.9392* B 12 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 0.0109 -0.0604 0.0000 0.0000 118. (0.01539) BD*( 1) N 9 - B 10 ( 23.53%) 0.4851* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.7143 0.0005 0.3223 -0.0159 0.0000 0.0000 -0.0055 0.0000 0.0000 0.0046 -0.0085 ( 76.47%) -0.8745* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.7344 0.0224 -0.3773 -0.0533 0.0000 0.0000 -0.0348 0.0000 0.0000 0.0289 -0.0206 119. (0.17640) BD*( 2) N 9 - B 10 ( 11.79%) 0.3433* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 0.0006 -0.0046 0.0000 0.0000 ( 88.21%) -0.9392* B 10 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 -0.0578 0.0208 0.0000 0.0000 120. (0.01539) BD*( 1) N 9 - B 12 ( 23.53%) 0.4851* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.6995 -0.0002 -0.3532 0.0159 0.0000 0.0000 -0.0059 0.0000 0.0000 -0.0041 0.0085 ( 76.47%) -0.8745* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.7172 0.0201 0.4090 0.0542 0.0000 0.0000 -0.0372 0.0000 0.0000 -0.0257 0.0206 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 7. BD ( 1) N 7 - B 10 90.0 269.8 90.0 265.7 4.1 90.0 92.1 2.3 8. BD ( 1) N 7 - B 11 90.0 32.7 90.0 36.8 4.1 90.0 210.4 2.3 9. BD ( 2) N 7 - B 11 90.0 32.7 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) N 8 - B 11 90.0 149.8 90.0 145.7 4.1 90.0 332.1 2.3 11. BD ( 1) N 8 - B 12 90.0 272.7 90.0 276.8 4.1 90.0 90.4 2.3 12. BD ( 2) N 8 - B 12 90.0 272.7 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) N 9 - B 10 90.0 152.7 90.0 156.8 4.1 90.0 330.4 2.3 14. BD ( 2) N 9 - B 10 90.0 152.7 0.0 0.0 90.0 0.0 0.0 90.0 15. BD ( 1) N 9 - B 12 90.0 29.8 90.0 25.7 4.1 90.0 212.1 2.3 114. BD*( 2) N 7 - B 11 90.0 32.7 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) N 8 - B 12 90.0 272.7 0.0 0.0 90.0 0.0 0.0 90.0 119. BD*( 2) N 9 - B 10 90.0 152.7 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 9 / 76. RY*( 1) B 10 0.90 1.53 0.033 1. BD ( 1) H 1 - N 9 / 96. RY*( 1) B 12 0.90 1.53 0.033 1. BD ( 1) H 1 - N 9 /112. BD*( 1) N 7 - B 10 1.83 1.12 0.040 1. BD ( 1) H 1 - N 9 /116. BD*( 1) N 8 - B 12 1.83 1.12 0.040 1. BD ( 1) H 1 - N 9 /118. BD*( 1) N 9 - B 10 1.12 1.12 0.032 1. BD ( 1) H 1 - N 9 /120. BD*( 1) N 9 - B 12 1.12 1.12 0.032 2. BD ( 1) H 2 - B 12 / 56. RY*( 1) N 8 0.70 1.88 0.032 2. BD ( 1) H 2 - B 12 / 66. RY*( 1) N 9 0.70 1.88 0.032 2. BD ( 1) H 2 - B 12 /115. BD*( 1) N 8 - B 11 3.38 0.91 0.050 2. BD ( 1) H 2 - B 12 /118. BD*( 1) N 9 - B 10 3.38 0.91 0.050 3. BD ( 1) H 3 - N 8 / 86. RY*( 1) B 11 0.90 1.53 0.033 3. BD ( 1) H 3 - N 8 / 96. RY*( 1) B 12 0.90 1.53 0.033 3. BD ( 1) H 3 - N 8 /113. BD*( 1) N 7 - B 11 1.83 1.12 0.040 3. BD ( 1) H 3 - N 8 /115. BD*( 1) N 8 - B 11 1.12 1.12 0.032 3. BD ( 1) H 3 - N 8 /116. BD*( 1) N 8 - B 12 1.12 1.12 0.032 3. BD ( 1) H 3 - N 8 /120. BD*( 1) N 9 - B 12 1.83 1.12 0.040 4. BD ( 1) H 4 - B 11 / 46. RY*( 1) N 7 0.70 1.88 0.032 4. BD ( 1) H 4 - B 11 / 56. RY*( 1) N 8 0.70 1.88 0.032 4. BD ( 1) H 4 - B 11 /112. BD*( 1) N 7 - B 10 3.38 0.91 0.050 4. BD ( 1) H 4 - B 11 /116. BD*( 1) N 8 - B 12 3.38 0.91 0.050 5. BD ( 1) H 5 - N 7 / 76. RY*( 1) B 10 0.90 1.53 0.033 5. BD ( 1) H 5 - N 7 / 86. RY*( 1) B 11 0.90 1.53 0.033 5. BD ( 1) H 5 - N 7 /112. BD*( 1) N 7 - B 10 1.12 1.12 0.032 5. BD ( 1) H 5 - N 7 /113. BD*( 1) N 7 - B 11 1.12 1.12 0.032 5. BD ( 1) H 5 - N 7 /115. BD*( 1) N 8 - B 11 1.83 1.12 0.040 5. BD ( 1) H 5 - N 7 /118. BD*( 1) N 9 - B 10 1.83 1.12 0.040 6. BD ( 1) H 6 - B 10 / 46. RY*( 1) N 7 0.70 1.88 0.032 6. BD ( 1) H 6 - B 10 / 66. RY*( 1) N 9 0.70 1.88 0.032 6. BD ( 1) H 6 - B 10 /113. BD*( 1) N 7 - B 11 3.38 0.91 0.050 6. BD ( 1) H 6 - B 10 /120. BD*( 1) N 9 - B 12 3.38 0.91 0.050 7. BD ( 1) N 7 - B 10 / 87. RY*( 2) B 11 1.29 1.11 0.034 7. BD ( 1) N 7 - B 10 /106. BD*( 1) H 1 - N 9 1.89 1.18 0.042 7. BD ( 1) N 7 - B 10 /109. BD*( 1) H 4 - B 11 1.52 1.20 0.038 7. BD ( 1) N 7 - B 10 /110. BD*( 1) H 5 - N 7 1.64 1.18 0.039 7. BD ( 1) N 7 - B 10 /113. BD*( 1) N 7 - B 11 5.00 1.19 0.069 7. BD ( 1) N 7 - B 10 /115. BD*( 1) N 8 - B 11 0.63 1.19 0.025 8. BD ( 1) N 7 - B 11 / 77. RY*( 2) B 10 1.29 1.11 0.034 8. BD ( 1) N 7 - B 11 /108. BD*( 1) H 3 - N 8 1.89 1.18 0.042 8. BD ( 1) N 7 - B 11 /110. BD*( 1) H 5 - N 7 1.65 1.18 0.039 8. BD ( 1) N 7 - B 11 /111. BD*( 1) H 6 - B 10 1.52 1.20 0.038 8. BD ( 1) N 7 - B 11 /112. BD*( 1) N 7 - B 10 5.00 1.19 0.069 8. BD ( 1) N 7 - B 11 /118. BD*( 1) N 9 - B 10 0.63 1.19 0.025 9. BD ( 2) N 7 - B 11 / 39. RY*( 2) H 5 0.74 2.54 0.040 9. BD ( 2) N 7 - B 11 / 78. RY*( 3) B 10 0.95 1.85 0.039 9. BD ( 2) N 7 - B 11 / 82. RY*( 7) B 10 1.17 1.08 0.033 9. BD ( 2) N 7 - B 11 /114. BD*( 2) N 7 - B 11 0.72 0.33 0.014 9. BD ( 2) N 7 - B 11 /119. BD*( 2) N 9 - B 10 37.56 0.33 0.100 10. BD ( 1) N 8 - B 11 / 97. RY*( 2) B 12 1.29 1.11 0.034 10. BD ( 1) N 8 - B 11 /107. BD*( 1) H 2 - B 12 1.52 1.20 0.038 10. BD ( 1) N 8 - B 11 /108. BD*( 1) H 3 - N 8 1.64 1.18 0.039 10. BD ( 1) N 8 - B 11 /110. BD*( 1) H 5 - N 7 1.89 1.18 0.042 10. BD ( 1) N 8 - B 11 /116. BD*( 1) N 8 - B 12 5.00 1.19 0.069 10. BD ( 1) N 8 - B 11 /120. BD*( 1) N 9 - B 12 0.63 1.19 0.025 11. BD ( 1) N 8 - B 12 / 87. RY*( 2) B 11 1.29 1.11 0.034 11. BD ( 1) N 8 - B 12 /106. BD*( 1) H 1 - N 9 1.89 1.18 0.042 11. BD ( 1) N 8 - B 12 /108. BD*( 1) H 3 - N 8 1.65 1.18 0.039 11. BD ( 1) N 8 - B 12 /109. BD*( 1) H 4 - B 11 1.52 1.20 0.038 11. BD ( 1) N 8 - B 12 /113. BD*( 1) N 7 - B 11 0.63 1.19 0.025 11. BD ( 1) N 8 - B 12 /115. BD*( 1) N 8 - B 11 5.00 1.19 0.069 12. BD ( 2) N 8 - B 12 / 31. RY*( 2) H 3 0.74 2.54 0.040 12. BD ( 2) N 8 - B 12 / 88. RY*( 3) B 11 0.95 1.85 0.039 12. BD ( 2) N 8 - B 12 / 92. RY*( 7) B 11 1.18 1.08 0.033 12. BD ( 2) N 8 - B 12 /114. BD*( 2) N 7 - B 11 37.57 0.33 0.100 12. BD ( 2) N 8 - B 12 /117. BD*( 2) N 8 - B 12 0.72 0.33 0.014 13. BD ( 1) N 9 - B 10 / 97. RY*( 2) B 12 1.29 1.11 0.034 13. BD ( 1) N 9 - B 10 /106. BD*( 1) H 1 - N 9 1.65 1.18 0.039 13. BD ( 1) N 9 - B 10 /107. BD*( 1) H 2 - B 12 1.52 1.20 0.038 13. BD ( 1) N 9 - B 10 /110. BD*( 1) H 5 - N 7 1.89 1.18 0.042 13. BD ( 1) N 9 - B 10 /116. BD*( 1) N 8 - B 12 0.63 1.19 0.025 13. BD ( 1) N 9 - B 10 /120. BD*( 1) N 9 - B 12 5.00 1.19 0.069 14. BD ( 2) N 9 - B 10 / 23. RY*( 2) H 1 0.74 2.54 0.040 14. BD ( 2) N 9 - B 10 / 98. RY*( 3) B 12 0.95 1.85 0.039 14. BD ( 2) N 9 - B 10 /102. RY*( 7) B 12 1.18 1.08 0.033 14. BD ( 2) N 9 - B 10 /117. BD*( 2) N 8 - B 12 37.56 0.33 0.100 14. BD ( 2) N 9 - B 10 /119. BD*( 2) N 9 - B 10 0.72 0.33 0.014 15. BD ( 1) N 9 - B 12 / 77. RY*( 2) B 10 1.29 1.11 0.034 15. BD ( 1) N 9 - B 12 /106. BD*( 1) H 1 - N 9 1.64 1.18 0.039 15. BD ( 1) N 9 - B 12 /108. BD*( 1) H 3 - N 8 1.89 1.18 0.042 15. BD ( 1) N 9 - B 12 /111. BD*( 1) H 6 - B 10 1.52 1.20 0.038 15. BD ( 1) N 9 - B 12 /112. BD*( 1) N 7 - B 10 0.63 1.19 0.025 15. BD ( 1) N 9 - B 12 /118. BD*( 1) N 9 - B 10 5.00 1.19 0.069 16. CR ( 1) N 7 / 77. RY*( 2) B 10 1.82 14.56 0.145 16. CR ( 1) N 7 / 87. RY*( 2) B 11 1.82 14.56 0.145 16. CR ( 1) N 7 /112. BD*( 1) N 7 - B 10 0.75 14.64 0.094 16. CR ( 1) N 7 /113. BD*( 1) N 7 - B 11 0.75 14.64 0.094 17. CR ( 1) N 8 / 87. RY*( 2) B 11 1.82 14.56 0.145 17. CR ( 1) N 8 / 97. RY*( 2) B 12 1.82 14.56 0.145 17. CR ( 1) N 8 /115. BD*( 1) N 8 - B 11 0.75 14.64 0.094 17. CR ( 1) N 8 /116. BD*( 1) N 8 - B 12 0.75 14.64 0.094 18. CR ( 1) N 9 / 77. RY*( 2) B 10 1.82 14.56 0.145 18. CR ( 1) N 9 / 97. RY*( 2) B 12 1.82 14.56 0.145 18. CR ( 1) N 9 /118. BD*( 1) N 9 - B 10 0.75 14.64 0.094 18. CR ( 1) N 9 /120. BD*( 1) N 9 - B 12 0.75 14.64 0.094 19. CR ( 1) B 10 /106. BD*( 1) H 1 - N 9 0.94 7.14 0.074 19. CR ( 1) B 10 /110. BD*( 1) H 5 - N 7 0.94 7.14 0.074 19. CR ( 1) B 10 /113. BD*( 1) N 7 - B 11 2.03 7.16 0.108 19. CR ( 1) B 10 /120. BD*( 1) N 9 - B 12 2.03 7.16 0.108 20. CR ( 1) B 11 /108. BD*( 1) H 3 - N 8 0.94 7.14 0.074 20. CR ( 1) B 11 /110. BD*( 1) H 5 - N 7 0.94 7.14 0.074 20. CR ( 1) B 11 /112. BD*( 1) N 7 - B 10 2.03 7.16 0.108 20. CR ( 1) B 11 /116. BD*( 1) N 8 - B 12 2.03 7.16 0.108 21. CR ( 1) B 12 /106. BD*( 1) H 1 - N 9 0.94 7.14 0.074 21. CR ( 1) B 12 /108. BD*( 1) H 3 - N 8 0.94 7.14 0.074 21. CR ( 1) B 12 /115. BD*( 1) N 8 - B 11 2.03 7.16 0.108 21. CR ( 1) B 12 /118. BD*( 1) N 9 - B 10 2.03 7.16 0.108 114. BD*( 2) N 7 - B 11 / 88. RY*( 3) B 11 0.52 1.51 0.084 114. BD*( 2) N 7 - B 11 / 92. RY*( 7) B 11 1.60 0.75 0.104 117. BD*( 2) N 8 - B 12 / 98. RY*( 3) B 12 0.52 1.51 0.084 117. BD*( 2) N 8 - B 12 /102. RY*( 7) B 12 1.60 0.75 0.104 119. BD*( 2) N 9 - B 10 / 78. RY*( 3) B 10 0.52 1.51 0.084 119. BD*( 2) N 9 - B 10 / 82. RY*( 7) B 10 1.60 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) H 1 - N 9 1.98495 -0.61480 112(v),116(v),118(g),120(g) 76(v),96(v) 2. BD ( 1) H 2 - B 12 1.98670 -0.40393 115(v),118(v),56(v),66(v) 3. BD ( 1) H 3 - N 8 1.98495 -0.61481 113(v),120(v),116(g),115(g) 96(v),86(v) 4. BD ( 1) H 4 - B 11 1.98670 -0.40393 112(v),116(v),46(v),56(v) 5. BD ( 1) H 5 - N 7 1.98495 -0.61480 115(v),118(v),113(g),112(g) 76(v),86(v) 6. BD ( 1) H 6 - B 10 1.98670 -0.40394 120(v),113(v),66(v),46(v) 7. BD ( 1) N 7 - B 10 1.98438 -0.68869 113(g),106(v),110(g),109(v) 87(v),115(v) 8. BD ( 1) N 7 - B 11 1.98438 -0.68872 112(g),108(v),110(g),111(v) 77(v),118(v) 9. BD ( 2) N 7 - B 11 1.82092 -0.27139 119(v),82(v),78(v),39(v) 114(g) 10. BD ( 1) N 8 - B 11 1.98438 -0.68870 116(g),110(v),108(g),107(v) 97(v),120(v) 11. BD ( 1) N 8 - B 12 1.98438 -0.68872 115(g),106(v),108(g),109(v) 87(v),113(v) 12. BD ( 2) N 8 - B 12 1.82090 -0.27139 114(v),92(v),88(v),31(v) 117(g) 13. BD ( 1) N 9 - B 10 1.98438 -0.68872 120(g),110(v),106(g),107(v) 97(v),116(v) 14. BD ( 2) N 9 - B 10 1.82091 -0.27140 117(v),102(v),98(v),23(v) 119(g) 15. BD ( 1) N 9 - B 12 1.98438 -0.68870 118(g),108(v),106(g),111(v) 77(v),112(v) 16. CR ( 1) N 7 1.99943 -14.13097 87(v),77(v),113(g),112(g) 17. CR ( 1) N 8 1.99943 -14.13097 97(v),87(v),116(g),115(g) 18. CR ( 1) N 9 1.99943 -14.13097 77(v),97(v),118(g),120(g) 19. CR ( 1) B 10 1.99917 -6.65246 120(v),113(v),106(v),110(v) 20. CR ( 1) B 11 1.99917 -6.65247 112(v),116(v),110(v),108(v) 21. CR ( 1) B 12 1.99917 -6.65247 115(v),118(v),108(v),106(v) 22. RY*( 1) H 1 0.00102 0.69914 23. RY*( 2) H 1 0.00039 2.26809 24. RY*( 3) H 1 0.00035 2.51063 25. RY*( 4) H 1 0.00001 3.01236 26. RY*( 1) H 2 0.00026 0.73512 27. RY*( 2) H 2 0.00001 2.83263 28. RY*( 3) H 2 0.00001 2.52976 29. RY*( 4) H 2 0.00001 2.22599 30. RY*( 1) H 3 0.00102 0.69915 31. RY*( 2) H 3 0.00039 2.26809 32. RY*( 3) H 3 0.00035 2.51063 33. RY*( 4) H 3 0.00001 3.01235 34. RY*( 1) H 4 0.00026 0.73511 35. RY*( 2) H 4 0.00001 2.39976 36. RY*( 3) H 4 0.00001 2.96264 37. RY*( 4) H 4 0.00001 2.22599 38. RY*( 1) H 5 0.00102 0.69914 39. RY*( 2) H 5 0.00039 2.26810 40. RY*( 3) H 5 0.00035 2.51063 41. RY*( 4) H 5 0.00001 3.01236 42. RY*( 1) H 6 0.00025 0.73513 43. RY*( 2) H 6 0.00001 2.81138 44. RY*( 3) H 6 0.00001 2.55102 45. RY*( 4) H 6 0.00001 2.22599 46. RY*( 1) N 7 0.00156 1.47222 47. RY*( 2) N 7 0.00095 1.19037 48. RY*( 3) N 7 0.00010 2.12779 49. RY*( 4) N 7 0.00009 1.25316 50. RY*( 5) N 7 0.00004 1.98326 51. RY*( 6) N 7 0.00003 2.50496 52. RY*( 7) N 7 0.00002 3.44018 53. RY*( 8) N 7 0.00000 1.51080 54. RY*( 9) N 7 0.00001 2.49118 55. RY*( 10) N 7 0.00001 2.22196 56. RY*( 1) N 8 0.00156 1.47221 57. RY*( 2) N 8 0.00095 1.19036 58. RY*( 3) N 8 0.00010 2.12754 59. RY*( 4) N 8 0.00009 1.25339 60. RY*( 5) N 8 0.00004 1.98326 61. RY*( 6) N 8 0.00003 2.50497 62. RY*( 7) N 8 0.00002 3.44104 63. RY*( 8) N 8 0.00000 1.51057 64. RY*( 9) N 8 0.00001 2.49038 65. RY*( 10) N 8 0.00001 2.22214 66. RY*( 1) N 9 0.00156 1.47232 67. RY*( 2) N 9 0.00095 1.19037 68. RY*( 3) N 9 0.00010 2.12775 69. RY*( 4) N 9 0.00009 1.25378 70. RY*( 5) N 9 0.00004 1.98326 71. RY*( 6) N 9 0.00003 2.50496 72. RY*( 7) N 9 0.00002 3.43711 73. RY*( 8) N 9 0.00000 1.51020 74. RY*( 9) N 9 0.00001 2.49547 75. RY*( 10) N 9 0.00001 2.22079 76. RY*( 1) B 10 0.00332 0.91852 77. RY*( 2) B 10 0.00272 0.42622 78. RY*( 3) B 10 0.00202 1.57573 79. RY*( 4) B 10 0.00072 0.92296 80. RY*( 5) B 10 0.00042 2.00895 81. RY*( 6) B 10 0.00021 2.78010 82. RY*( 7) B 10 0.00012 0.81044 83. RY*( 8) B 10 0.00000 2.16667 84. RY*( 9) B 10 0.00000 1.14419 85. RY*( 10) B 10 0.00001 1.89132 86. RY*( 1) B 11 0.00332 0.91846 87. RY*( 2) B 11 0.00272 0.42622 88. RY*( 3) B 11 0.00202 1.57571 89. RY*( 4) B 11 0.00072 0.92289 90. RY*( 5) B 11 0.00042 2.00894 91. RY*( 6) B 11 0.00021 2.78010 92. RY*( 7) B 11 0.00012 0.81036 93. RY*( 8) B 11 0.00000 1.14422 94. RY*( 9) B 11 0.00000 2.16894 95. RY*( 10) B 11 0.00001 1.88897 96. RY*( 1) B 12 0.00332 0.91845 97. RY*( 2) B 12 0.00272 0.42622 98. RY*( 3) B 12 0.00202 1.57569 99. RY*( 4) B 12 0.00072 0.92299 100. RY*( 5) B 12 0.00042 2.00895 101. RY*( 6) B 12 0.00021 2.78004 102. RY*( 7) B 12 0.00012 0.81034 103. RY*( 8) B 12 0.00000 2.16670 104. RY*( 9) B 12 0.00000 1.14432 105. RY*( 10) B 12 0.00001 1.89135 106. BD*( 1) H 1 - N 9 0.01234 0.49137 107. BD*( 1) H 2 - B 12 0.00614 0.50974 108. BD*( 1) H 3 - N 8 0.01234 0.49137 109. BD*( 1) H 4 - B 11 0.00614 0.50974 110. BD*( 1) H 5 - N 7 0.01234 0.49137 111. BD*( 1) H 6 - B 10 0.00614 0.50974 112. BD*( 1) N 7 - B 10 0.01539 0.50518 113. BD*( 1) N 7 - B 11 0.01539 0.50521 114. BD*( 2) N 7 - B 11 0.17642 0.06321 119(v),117(v),92(g),88(g) 115. BD*( 1) N 8 - B 11 0.01539 0.50518 116. BD*( 1) N 8 - B 12 0.01539 0.50522 117. BD*( 2) N 8 - B 12 0.17641 0.06322 119(v),114(v),102(g),98(g) 118. BD*( 1) N 9 - B 10 0.01539 0.50521 119. BD*( 2) N 9 - B 10 0.17640 0.06322 117(v),114(v),82(g),78(g) 120. BD*( 1) N 9 - B 12 0.01539 0.50518 ------------------------------- 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 --- -8.7403 -0.0006 -0.0005 -0.0005 9.0273 12.3082 Low frequencies --- 288.5748 290.5192 404.2343 Diagonal vibrational polarizability: 7.3598057 7.3614354 14.1362125 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 -- 288.5748 290.5191 404.2339 Red. masses -- 2.9270 2.9243 1.9254 Frc consts -- 0.1436 0.1454 0.1854 IR Inten -- 0.0000 0.0000 23.6380 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 0.00 0.00 0.27 0.00 0.00 0.16 2 1 0.00 0.00 0.62 0.00 0.00 -0.31 0.00 0.00 0.53 3 1 0.00 0.00 -0.22 0.00 0.00 -0.15 0.00 0.00 0.16 4 1 0.00 0.00 -0.04 0.00 0.00 0.69 0.00 0.00 0.53 5 1 0.00 0.00 0.24 0.00 0.00 -0.12 0.00 0.00 0.16 6 1 0.00 0.00 -0.58 0.00 0.00 -0.38 0.00 0.00 0.53 7 7 0.00 0.00 0.22 0.00 0.00 -0.11 0.00 0.00 -0.13 8 7 0.00 0.00 -0.20 0.00 0.00 -0.13 0.00 0.00 -0.13 9 7 0.00 0.00 -0.01 0.00 0.00 0.24 0.00 0.00 -0.13 10 5 0.00 0.00 -0.19 0.00 0.00 -0.12 0.00 0.00 0.10 11 5 0.00 0.00 -0.01 0.00 0.00 0.22 0.00 0.00 0.10 12 5 0.00 0.00 0.20 0.00 0.00 -0.10 0.00 0.00 0.10 4 5 6 A A A Frequencies -- 525.1017 525.1717 708.9881 Red. masses -- 6.4535 6.4509 1.1572 Frc consts -- 1.0484 1.0483 0.3427 IR Inten -- 0.6353 0.6379 0.0004 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 -0.15 0.00 0.07 0.33 0.00 0.00 0.00 -0.01 2 1 -0.32 0.15 0.00 -0.09 -0.24 0.00 0.00 0.00 0.11 3 1 0.25 -0.02 0.00 0.20 0.24 0.00 0.00 0.00 0.70 4 1 -0.23 0.14 0.00 -0.10 -0.33 0.00 0.00 0.00 0.00 5 1 0.32 -0.16 0.00 0.06 0.17 0.00 0.00 0.00 -0.68 6 1 -0.28 0.07 0.00 -0.17 -0.28 0.00 0.00 0.00 -0.12 7 7 0.31 -0.19 0.00 -0.12 -0.14 0.00 0.00 0.00 0.06 8 7 0.11 0.24 0.00 0.31 0.07 0.00 0.00 0.00 -0.07 9 7 -0.16 -0.16 0.00 -0.08 0.33 0.00 0.00 0.00 0.00 10 5 -0.12 -0.20 0.00 -0.29 -0.09 0.00 0.00 0.00 0.05 11 5 0.12 0.15 0.00 0.06 -0.33 0.00 0.00 0.00 0.00 12 5 -0.31 0.18 0.00 0.09 0.10 0.00 0.00 0.00 -0.05 7 8 9 A A A Frequencies -- 711.0521 732.1931 864.4396 Red. masses -- 1.1576 1.2620 7.4063 Frc consts -- 0.3448 0.3986 3.2608 IR Inten -- 0.2169 59.6302 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.77 0.00 0.00 0.61 -0.01 0.41 0.00 2 1 0.00 0.00 0.07 0.00 0.00 0.09 -0.02 0.01 0.00 3 1 0.00 0.00 -0.42 0.00 0.00 0.54 -0.35 -0.21 0.00 4 1 0.00 0.00 -0.14 0.00 0.00 0.07 0.00 -0.02 0.00 5 1 0.00 0.00 -0.44 0.00 0.00 0.54 0.36 -0.20 0.00 6 1 0.00 0.00 0.06 0.00 0.00 0.09 0.02 0.01 0.00 7 7 0.00 0.00 0.04 0.00 0.00 0.03 0.36 -0.19 0.00 8 7 0.00 0.00 0.03 0.00 0.00 0.03 -0.35 -0.21 0.00 9 7 0.00 0.00 -0.08 0.00 0.00 0.02 -0.01 0.40 0.00 10 5 0.00 0.00 -0.02 0.00 0.00 -0.09 0.01 0.00 0.00 11 5 0.00 0.00 0.06 0.00 0.00 -0.08 0.00 -0.01 0.00 12 5 0.00 0.00 -0.02 0.00 0.00 -0.09 -0.01 0.00 0.00 10 11 12 A A A Frequencies -- 927.4508 927.7785 936.9850 Red. masses -- 1.4794 1.4800 1.4552 Frc consts -- 0.7498 0.7506 0.7527 IR Inten -- 0.0103 0.0001 236.1330 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.03 0.00 0.00 0.18 0.00 0.00 -0.28 2 1 0.00 0.00 0.73 0.00 0.00 -0.26 0.00 0.00 0.49 3 1 0.00 0.00 -0.14 0.00 0.00 -0.12 0.00 0.00 -0.27 4 1 0.00 0.00 -0.13 0.00 0.00 0.76 0.00 0.00 0.49 5 1 0.00 0.00 0.17 0.00 0.00 -0.06 0.00 0.00 -0.28 6 1 0.00 0.00 -0.59 0.00 0.00 -0.50 0.00 0.00 0.50 7 7 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.06 8 7 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.06 9 7 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.06 10 5 0.00 0.00 0.13 0.00 0.00 0.11 0.00 0.00 -0.10 11 5 0.00 0.00 0.03 0.00 0.00 -0.16 0.00 0.00 -0.10 12 5 0.00 0.00 -0.16 0.00 0.00 0.06 0.00 0.00 -0.10 13 14 15 A A A Frequencies -- 944.4406 944.7114 944.9088 Red. masses -- 1.6489 1.6470 5.6935 Frc consts -- 0.8666 0.8660 2.9951 IR Inten -- 0.0041 0.0042 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.08 0.00 -0.27 -0.06 0.00 -0.03 0.01 0.00 2 1 0.33 0.62 0.00 0.14 -0.04 0.00 -0.38 0.16 0.00 3 1 -0.15 0.08 0.00 -0.11 0.27 0.00 -0.01 0.01 0.00 4 1 0.38 -0.11 0.00 -0.59 -0.08 0.00 -0.05 -0.42 0.00 5 1 0.15 0.29 0.00 0.09 -0.03 0.00 0.01 -0.02 0.00 6 1 -0.26 0.21 0.00 -0.28 0.56 0.00 0.36 0.24 0.00 7 7 0.02 0.04 0.00 0.08 -0.04 0.00 0.00 0.00 0.00 8 7 -0.08 -0.02 0.00 0.01 0.06 0.00 0.01 0.01 0.00 9 7 0.03 -0.07 0.00 -0.04 -0.05 0.00 0.00 -0.01 0.00 10 5 -0.12 -0.01 0.00 -0.01 0.11 0.00 0.35 0.21 0.00 11 5 0.06 -0.12 0.00 -0.09 -0.07 0.00 0.00 -0.39 0.00 12 5 0.04 0.10 0.00 0.12 -0.06 0.00 -0.34 0.18 0.00 16 17 18 A A A Frequencies -- 1051.9443 1080.5527 1080.8192 Red. masses -- 1.0306 1.2593 1.2600 Frc consts -- 0.6719 0.8663 0.8672 IR Inten -- 0.0000 0.1971 0.1977 Atom AN X Y Z X Y Z X Y Z 1 1 0.30 0.01 0.00 0.21 -0.03 0.00 0.58 0.02 0.00 2 1 -0.24 -0.43 0.00 -0.24 -0.45 0.00 -0.09 -0.06 0.00 3 1 -0.16 0.26 0.00 -0.23 0.33 0.00 0.22 -0.41 0.00 4 1 0.49 0.01 0.00 -0.17 -0.05 0.00 -0.49 0.01 0.00 5 1 -0.15 -0.27 0.00 0.30 0.53 0.00 0.02 0.12 0.00 6 1 -0.26 0.42 0.00 0.14 -0.31 0.00 -0.23 0.32 0.00 7 7 -0.01 -0.02 0.00 0.05 0.08 0.00 -0.02 0.03 0.00 8 7 -0.01 0.02 0.00 -0.06 0.04 0.00 0.02 -0.07 0.00 9 7 0.02 0.00 0.00 0.03 -0.03 0.00 0.09 0.01 0.00 10 5 0.00 -0.01 0.00 -0.03 -0.03 0.00 -0.04 0.00 0.00 11 5 -0.01 0.00 0.00 -0.01 -0.05 0.00 -0.02 0.02 0.00 12 5 0.00 0.01 0.00 0.00 -0.03 0.00 -0.05 0.02 0.00 19 20 21 A A A Frequencies -- 1245.2400 1314.0861 1400.0243 Red. masses -- 4.3380 1.4687 1.9470 Frc consts -- 3.9632 1.4943 2.2484 IR Inten -- 0.0001 0.0002 10.8978 Atom AN X Y Z X Y Z X Y Z 1 1 0.38 0.01 0.00 0.51 0.01 0.00 0.44 0.07 0.00 2 1 0.14 0.25 0.00 0.12 0.21 0.00 0.24 0.38 0.00 3 1 -0.20 0.33 0.00 -0.27 0.44 0.00 0.00 0.17 0.00 4 1 -0.29 -0.01 0.00 -0.25 -0.01 0.00 0.33 0.08 0.00 5 1 -0.18 -0.34 0.00 -0.25 -0.45 0.00 0.30 0.50 0.00 6 1 0.15 -0.24 0.00 0.13 -0.21 0.00 0.03 0.15 0.00 7 7 -0.07 -0.13 0.00 0.05 0.09 0.00 -0.01 -0.07 0.00 8 7 -0.08 0.13 0.00 0.06 -0.09 0.00 0.08 0.03 0.00 9 7 0.15 0.00 0.00 -0.11 0.00 0.00 -0.05 0.06 0.00 10 5 -0.15 0.25 0.00 0.01 -0.01 0.00 0.09 0.00 0.00 11 5 0.29 0.01 0.00 -0.01 0.00 0.00 -0.15 0.05 0.00 12 5 -0.14 -0.25 0.00 0.01 0.01 0.00 -0.08 -0.18 0.00 22 23 24 A A A Frequencies -- 1400.3298 1492.0249 1492.3336 Red. masses -- 1.9485 4.2318 4.2264 Frc consts -- 2.2512 5.5505 5.5456 IR Inten -- 10.9128 493.9859 493.8425 Atom AN X Y Z X Y Z X Y Z 1 1 0.42 -0.06 0.00 -0.23 0.08 0.00 -0.56 -0.05 0.00 2 1 0.03 -0.16 0.00 0.14 0.20 0.00 -0.15 0.13 0.00 3 1 0.33 -0.49 0.00 0.26 -0.29 0.00 -0.20 0.44 0.00 4 1 0.32 -0.07 0.00 0.10 -0.18 0.00 0.23 0.08 0.00 5 1 -0.01 -0.19 0.00 -0.30 -0.52 0.00 0.04 -0.12 0.00 6 1 0.26 -0.37 0.00 -0.21 0.05 0.00 0.00 -0.23 0.00 7 7 0.08 -0.02 0.00 0.12 0.25 0.00 0.10 -0.01 0.00 8 7 -0.02 0.07 0.00 -0.03 0.19 0.00 0.16 -0.16 0.00 9 7 -0.05 -0.06 0.00 0.10 0.09 0.00 0.26 -0.03 0.00 10 5 -0.09 0.18 0.00 -0.03 -0.21 0.00 -0.20 0.12 0.00 11 5 -0.14 -0.06 0.00 -0.09 -0.16 0.00 -0.25 0.06 0.00 12 5 0.09 0.01 0.00 -0.10 -0.24 0.00 -0.17 0.05 0.00 25 26 27 A A A Frequencies -- 2640.9736 2641.0912 2650.9482 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5150 4.5154 4.5584 IR Inten -- 283.5597 283.5515 0.0199 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 2 1 0.21 -0.12 0.00 0.68 -0.37 0.00 0.51 -0.28 0.00 3 1 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 4 1 -0.01 0.55 0.00 0.01 -0.60 0.00 -0.01 0.58 0.00 5 1 -0.01 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 6 1 0.68 0.41 0.00 0.15 0.10 0.00 -0.49 -0.29 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 5 -0.07 -0.04 0.00 -0.01 -0.01 0.00 0.05 0.03 0.00 11 5 0.00 -0.05 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 12 5 -0.02 0.01 0.00 -0.07 0.04 0.00 -0.05 0.03 0.00 28 29 30 A A A Frequencies -- 3641.1485 3642.8890 3643.0971 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4113 8.4141 8.4150 IR Inten -- 0.2761 39.5231 39.6077 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.56 0.00 0.01 -0.61 0.00 -0.01 0.56 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.44 -0.27 0.00 0.22 0.13 0.00 0.69 0.42 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.56 -0.31 0.00 0.66 -0.36 0.00 0.15 -0.08 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.04 0.02 0.00 -0.05 0.03 0.00 -0.01 0.01 0.00 8 7 0.03 0.02 0.00 -0.02 -0.01 0.00 -0.05 -0.03 0.00 9 7 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 10 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 5 and mass 11.00931 Atom 11 has atomic number 5 and mass 11.00931 Atom 12 has atomic number 5 and mass 11.00931 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.55795 342.56034 685.11829 X 0.99857 0.05349 0.00000 Y -0.05349 0.99857 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): 5.26843 5.26839 2.63420 Zero-point vibrational energy 245797.0 (Joules/Mol) 58.74690 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.19 417.99 581.60 755.50 755.60 (Kelvin) 1020.07 1023.04 1053.46 1243.73 1334.39 1334.86 1348.11 1358.84 1359.23 1359.51 1513.51 1554.67 1555.06 1791.62 1890.67 2014.32 2014.76 2146.69 2147.13 3799.77 3799.94 3814.12 5238.79 5241.30 5241.60 Zero-point correction= 0.093619 (Hartree/Particle) Thermal correction to Energy= 0.098830 Thermal correction to Enthalpy= 0.099774 Thermal correction to Gibbs Free Energy= 0.065493 Sum of electronic and zero-point Energies= -242.590979 Sum of electronic and thermal Energies= -242.585768 Sum of electronic and thermal Enthalpies= -242.584824 Sum of electronic and thermal Free Energies= -242.619105 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.017 20.445 72.151 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 25.889 Vibrational 60.239 14.484 7.169 Vibration 1 0.685 1.695 1.482 Vibration 2 0.686 1.691 1.471 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 0.750599D-30 -30.124592 -69.364437 Total V=0 0.865227D+13 12.937130 29.788843 Vib (Bot) 0.257682D-42 -42.588916 -98.064602 Vib (Bot) 1 0.663196D+00 -0.178358 -0.410685 Vib (Bot) 2 0.658061D+00 -0.181734 -0.418458 Vib (Bot) 3 0.439553D+00 -0.356988 -0.821996 Vib (Bot) 4 0.305955D+00 -0.514342 -1.184317 Vib (Bot) 5 0.305894D+00 -0.514428 -1.184515 Vib (V=0) 0.297034D+01 0.472807 1.088677 Vib (V=0) 1 0.133056D+01 0.124034 0.285600 Vib (V=0) 2 0.132646D+01 0.122696 0.282517 Vib (V=0) 3 0.116574D+01 0.066601 0.153354 Vib (V=0) 4 0.108618D+01 0.035902 0.082668 Vib (V=0) 5 0.108615D+01 0.035890 0.082639 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 0.000005487 -0.000046823 0.000000186 2 1 -0.000079031 0.000040548 -0.000001109 3 1 0.000035697 0.000020707 -0.000000102 4 1 0.000004450 -0.000088763 -0.000000655 5 1 -0.000036019 0.000015284 0.000000240 6 1 0.000074075 0.000048370 0.000000024 7 7 0.000014902 0.000014767 0.000000563 8 7 -0.000032985 -0.000045863 -0.000001952 9 7 -0.000005193 0.000028260 -0.000000829 10 5 -0.000165990 -0.000112700 -0.000001418 11 5 -0.000017133 0.000197001 0.000001391 12 5 0.000201740 -0.000070787 0.000003662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201740 RMS 0.000066379 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 --- 0.00857 0.00867 0.01375 0.02653 0.03930 Eigenvalues --- 0.03932 0.04350 0.04713 0.04732 0.05459 Eigenvalues --- 0.05462 0.08139 0.08143 0.13846 0.16550 Eigenvalues --- 0.16601 0.17012 0.17468 0.22387 0.32873 Eigenvalues --- 0.32886 0.59997 0.60012 0.71555 0.74205 Eigenvalues --- 0.99778 0.99826 1.15112 1.15132 1.15359 Angle between quadratic step and forces= 28.73 degrees. Linear search not attempted -- first point. TrRot= -0.000005 0.000002 0.000003 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.19253 0.00001 0.00000 0.00004 0.00004 -0.19250 Y1 4.56762 -0.00005 0.00000 -0.00012 -0.00012 4.56750 Z1 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 X2 -4.43156 -0.00008 0.00000 0.00001 0.00001 -4.43156 Y2 2.31550 0.00004 0.00000 0.00003 0.00003 2.31553 Z2 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 X3 -3.85940 0.00004 0.00000 0.00002 0.00002 -3.85938 Y3 -2.45057 0.00002 0.00000 0.00001 0.00001 -2.45056 Z3 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 X4 0.21048 0.00000 0.00000 0.00010 0.00010 0.21058 Y4 -4.99559 -0.00009 0.00000 -0.00009 -0.00009 -4.99568 Z4 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 X5 4.05195 -0.00004 0.00000 -0.00021 -0.00022 4.05173 Y5 -2.11708 0.00002 0.00000 0.00006 0.00006 -2.11702 Z5 -0.00003 0.00000 0.00000 0.00003 0.00004 0.00001 X6 4.22106 0.00007 0.00000 0.00011 0.00010 4.22116 Y6 2.68010 0.00005 0.00000 0.00009 0.00009 2.68019 Z6 0.00006 0.00000 0.00000 -0.00006 -0.00005 0.00001 X7 2.36072 0.00001 0.00000 -0.00009 -0.00010 2.36062 Y7 -1.23347 0.00001 0.00000 0.00009 0.00010 -1.23338 Z7 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 X8 -2.24857 -0.00003 0.00000 -0.00004 -0.00005 -2.24862 Y8 -1.42769 -0.00005 0.00000 -0.00008 -0.00008 -1.42777 Z8 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 X9 -0.11214 -0.00001 0.00000 0.00004 0.00003 -0.11211 Y9 2.66116 0.00003 0.00000 -0.00001 -0.00001 2.66115 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 2.31474 -0.00017 0.00000 -0.00021 -0.00022 2.31452 Y10 1.46975 -0.00011 0.00000 -0.00012 -0.00012 1.46963 Z10 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 X11 0.11547 -0.00002 0.00000 -0.00006 -0.00006 0.11541 Y11 -2.73948 0.00020 0.00000 0.00028 0.00029 -2.73920 Z11 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 X12 -2.43021 0.00020 0.00000 0.00036 0.00035 -2.42986 Y12 1.26974 -0.00007 0.00000 -0.00015 -0.00015 1.26960 Z12 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.000353 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-1.154750D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-138|Freq|RB3LYP|6-31G(d,p)|B3H6N3|EBR16|23- May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity|| BORAZINE FREQ||0,1|H,-0.101884,2.417083,-0.000001|H,-2.345083,1.22531, -0.000007|H,-2.042308,-1.296787,0.000018|H,0.11138,-2.64355,0.000015|H ,2.1442,-1.12031,-0.000015|H,2.23369,1.418247,0.000032|N,1.249237,-0.6 52726,-0.000012|N,-1.189894,-0.755503,0.00001|N,-0.059342,1.408226,0.| B,1.224908,0.777759,0.000012|B,0.061105,-1.449672,-0.000002|B,-1.28601 3,0.671919,-0.000015||Version=EM64W-G09RevD.01|State=1-A|HF=-242.68459 8|RMSD=3.240e-009|RMSF=6.638e-005|ZeroPoint=0.0936191|Thermal=0.09883| Dipole=0.0000053,0.0000679,-0.00001|DipoleDeriv=0.1819385,0.0022849,-0 .000001,0.0022994,0.1273432,-0.0000002,-0.0000035,0.0000007,0.2574452, -0.3136766,0.0956018,-0.0000025,0.0955948,-0.1806157,0.0000012,0.00000 39,-0.000002,-0.1248968,0.142994,-0.0248001,0.0000003,-0.0247805,0.166 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Job cpu time: 0 days 0 hours 2 minutes 7.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed May 23 15:52:40 2018.