Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3936. 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 03-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mfc16\Computational Lab\inorganic Comp lab\BORAZINE_fr eq.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 -2.42482 1.05887 0.00002 H -1.94699 -1.43595 0.00003 H 0.29538 -2.62925 0.00011 H 2.21708 -0.96821 0.00002 H 2.12938 1.57057 -0.00005 H -0.2701 2.404 0.00002 B 1.16778 0.86122 -0.00002 B 0.16198 -1.44179 0.00003 B -1.32976 0.58066 0. N 1.29177 -0.56405 -0.00001 N -1.13438 -0.8366 -0.00005 N -0.15738 1.40058 0.00003 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 -2.424818 1.058874 0.000021 2 1 0 -1.946993 -1.435947 0.000025 3 1 0 0.295381 -2.629246 0.000109 4 1 0 2.217076 -0.968213 0.000023 5 1 0 2.129384 1.570572 -0.000053 6 1 0 -0.270095 2.403996 0.000021 7 5 0 1.167781 0.861215 -0.000015 8 5 0 0.161978 -1.441785 0.000026 9 5 0 -1.329756 0.580659 0.000004 10 7 0 1.291770 -0.564051 -0.000013 11 7 0 -1.134383 -0.836595 -0.000047 12 7 0 -0.157380 1.400577 0.000028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540167 0.000000 3 H 4.582762 2.540119 0.000000 4 H 5.065201 4.190256 2.540067 0.000000 5 H 4.582858 5.065176 4.582798 2.540299 0.000000 6 H 2.540115 4.190125 5.064908 4.190204 2.540097 7 B 3.598032 3.870242 3.597833 2.108987 1.194934 8 B 3.597890 2.108979 1.194931 2.108957 3.597913 9 B 1.194927 2.108953 3.597855 3.870274 3.597996 10 N 4.055479 3.354070 2.292994 1.009722 2.293079 11 N 2.293038 1.009732 2.292994 3.354042 4.055444 12 N 2.293041 3.353891 4.055178 3.353984 2.293074 6 7 8 9 10 6 H 0.000000 7 B 2.108948 0.000000 8 B 3.869977 2.513056 0.000000 9 B 2.108895 2.513245 2.513076 0.000000 10 N 3.353912 1.430649 1.430681 2.860552 0.000000 11 N 3.353867 2.860510 1.430667 1.430657 2.441413 12 N 1.009730 1.430721 2.860247 1.430640 2.441270 11 12 11 N 0.000000 12 N 2.441203 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 2.423386 -1.062147 0.000021 2 1 0 1.948930 1.433316 0.000025 3 1 0 -0.291830 2.629642 0.000109 4 1 0 -2.215767 0.971206 0.000023 5 1 0 -2.131503 -1.567695 -0.000053 6 1 0 0.266848 -2.404359 0.000021 7 5 0 -1.168943 -0.859637 -0.000015 8 5 0 -0.160031 1.442002 0.000026 9 5 0 1.328971 -0.582454 0.000004 10 7 0 -1.291007 0.565795 -0.000013 11 7 0 1.135512 0.835062 -0.000047 12 7 0 0.155489 -1.400788 0.000028 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2688829 5.2680010 2.6342210 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 197.7435906765 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.84D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=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) = -242.684587643 A.U. after 12 cycles NFock= 12 Conv=0.65D-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 3.41D+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 4.77D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 3.14D-02 3.29D-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 4.49D-05. 25 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.28D-11 1.39D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 4.88D-14 3.91D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 208 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 -- -14.31546 -14.31546 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88852 -0.83513 -0.83512 -0.55132 Alpha occ. eigenvalues -- -0.52455 -0.52454 -0.43401 -0.43399 -0.43198 Alpha occ. eigenvalues -- -0.38649 -0.36129 -0.31996 -0.31993 -0.27591 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08953 0.11824 0.11825 Alpha virt. eigenvalues -- 0.12496 0.16903 0.19643 0.19644 0.24253 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28705 0.34560 0.34564 Alpha virt. eigenvalues -- 0.42107 0.45497 0.45498 0.47911 0.47914 Alpha virt. eigenvalues -- 0.50085 0.55302 0.55305 0.63676 0.67010 Alpha virt. eigenvalues -- 0.76387 0.76397 0.79017 0.79019 0.83802 Alpha virt. eigenvalues -- 0.83803 0.87429 0.88028 0.88494 0.88911 Alpha virt. eigenvalues -- 0.88912 1.02090 1.07218 1.07221 1.09347 Alpha virt. eigenvalues -- 1.11082 1.12903 1.20956 1.20960 1.24710 Alpha virt. eigenvalues -- 1.24713 1.30853 1.30856 1.31031 1.42168 Alpha virt. eigenvalues -- 1.42175 1.49852 1.66269 1.74471 1.74473 Alpha virt. eigenvalues -- 1.80263 1.80269 1.84793 1.84798 1.91398 Alpha virt. eigenvalues -- 1.93276 1.93280 1.98903 2.14869 2.14874 Alpha virt. eigenvalues -- 2.29922 2.32516 2.33072 2.33072 2.34732 Alpha virt. eigenvalues -- 2.34732 2.35658 2.37692 2.37694 2.44113 Alpha virt. eigenvalues -- 2.47245 2.49613 2.49619 2.59836 2.59838 Alpha virt. eigenvalues -- 2.71119 2.71121 2.73527 2.90052 2.90055 Alpha virt. eigenvalues -- 2.90130 3.11329 3.14821 3.14823 3.15239 Alpha virt. eigenvalues -- 3.44217 3.44221 3.56572 3.62911 3.62913 Alpha virt. eigenvalues -- 4.02028 4.16614 4.16622 4.31300 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74680 -6.74679 1 1 H 1S 0.00000 0.00001 0.00001 -0.00034 -0.00029 2 2S 0.00001 0.00004 0.00004 0.00364 0.00178 3 3PX 0.00000 0.00002 0.00001 0.00005 0.00003 4 3PY -0.00001 -0.00001 0.00000 -0.00006 0.00008 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00017 0.00013 0.00006 -0.00021 -0.00008 7 2S -0.00032 -0.00028 -0.00016 -0.00001 0.00048 8 3PX 0.00007 0.00003 0.00000 -0.00010 -0.00037 9 3PY 0.00005 0.00003 0.00000 -0.00002 0.00001 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00001 0.00000 0.00001 -0.00041 -0.00072 12 2S 0.00001 0.00003 0.00005 0.00360 0.00152 13 3PX -0.00001 -0.00001 0.00000 -0.00005 0.00006 14 3PY 0.00001 0.00000 0.00002 0.00004 -0.00011 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 -0.00004 0.00022 -0.00019 -0.00010 17 2S 0.00000 0.00004 -0.00045 0.00036 0.00009 18 3PX 0.00000 0.00005 -0.00008 0.00017 0.00029 19 3PY -0.00001 -0.00002 0.00004 -0.00032 0.00042 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00001 0.00001 -0.00082 0.00021 22 2S 0.00000 0.00003 0.00005 0.00335 0.00208 23 3PX 0.00001 -0.00001 -0.00001 0.00005 -0.00014 24 3PY 0.00000 0.00000 -0.00002 0.00005 -0.00005 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00012 0.00018 0.00006 -0.00019 -0.00012 27 2S 0.00021 -0.00037 -0.00016 0.00031 -0.00024 28 3PX -0.00001 0.00000 0.00000 -0.00029 0.00028 29 3PY 0.00007 -0.00007 0.00000 0.00022 -0.00004 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00001 0.00001 0.90274 -0.39760 32 2S -0.00008 0.00010 0.00021 0.05151 -0.02258 33 2PX -0.00021 0.00033 0.00007 0.00167 -0.00029 34 2PY 0.00008 -0.00021 0.00038 0.00122 -0.00027 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00038 -0.00022 -0.00058 -0.00888 0.00578 37 3PX 0.00019 -0.00017 0.00003 0.00276 0.00412 38 3PY -0.00004 0.00021 -0.00022 0.00195 0.00255 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00014 0.00020 0.00003 -0.00777 0.00382 41 4YY -0.00002 -0.00006 0.00029 -0.00770 0.00386 42 4ZZ 0.00004 -0.00003 -0.00006 -0.00929 0.00413 43 4XY 0.00008 -0.00010 -0.00007 -0.00002 0.00053 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 0.00000 0.00001 0.33675 0.86433 47 2S 0.00012 0.00007 0.00020 0.01928 0.04927 48 2PX 0.00031 0.00029 -0.00023 0.00017 0.00014 49 2PY -0.00013 -0.00006 -0.00031 -0.00110 -0.00173 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00044 -0.00008 -0.00057 -0.00208 -0.00939 52 3PX -0.00023 -0.00021 0.00019 0.00104 -0.00043 53 3PY 0.00011 -0.00006 0.00013 -0.00535 -0.00028 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00019 0.00009 0.00023 -0.00290 -0.00736 56 4YY 0.00002 -0.00001 0.00009 -0.00230 -0.00787 57 4ZZ -0.00004 -0.00001 -0.00006 -0.00344 -0.00891 58 4XY -0.00012 -0.00013 0.00015 0.00014 -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 B 1S 0.00000 0.00001 0.00001 0.23968 0.28365 62 2S 0.00004 0.00022 0.00009 0.01376 0.01621 63 2PX 0.00014 -0.00032 -0.00011 -0.00085 -0.00073 64 2PY 0.00046 0.00005 0.00004 0.00042 0.00021 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00012 -0.00070 -0.00012 -0.00091 -0.00241 67 3PX -0.00012 0.00018 -0.00003 -0.00515 -0.00249 68 3PY -0.00034 -0.00001 0.00002 0.00267 0.00017 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00013 0.00013 0.00004 -0.00139 -0.00254 71 4YY 0.00019 0.00023 0.00008 -0.00205 -0.00214 72 4ZZ -0.00001 -0.00007 -0.00002 -0.00244 -0.00291 73 4XY -0.00014 0.00012 0.00003 -0.00015 -0.00033 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 -0.03425 -0.27219 0.95393 -0.00015 -0.00002 77 2S -0.00119 -0.00948 0.03350 0.00079 0.00043 78 2PX 0.00002 0.00013 -0.00039 0.00029 0.00024 79 2PY -0.00001 -0.00006 0.00017 -0.00024 0.00016 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00017 -0.00132 0.00422 -0.00700 -0.00379 82 3PX -0.00003 -0.00014 -0.00001 -0.00359 -0.00308 83 3PY -0.00001 0.00006 0.00000 0.00297 -0.00176 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00026 0.00225 -0.00812 -0.00012 0.00027 86 4YY 0.00031 0.00233 -0.00828 0.00031 -0.00003 87 4ZZ 0.00030 0.00235 -0.00812 0.00059 0.00029 88 4XY -0.00001 0.00006 -0.00010 0.00007 0.00027 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 0.80499 0.55015 0.18589 0.00008 -0.00026 92 2S 0.02822 0.01934 0.00658 0.00091 0.00031 93 2PX 0.00030 0.00020 0.00006 -0.00022 -0.00028 94 2PY 0.00022 0.00015 0.00004 -0.00014 -0.00007 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00364 0.00241 0.00073 -0.00797 -0.00279 97 3PX -0.00007 0.00002 0.00010 0.00322 0.00301 98 3PY -0.00006 0.00004 0.00006 0.00210 0.00059 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.00686 -0.00470 -0.00165 0.00038 -0.00011 101 4YY -0.00691 -0.00478 -0.00162 0.00039 -0.00025 102 4ZZ -0.00687 -0.00468 -0.00156 0.00054 0.00033 103 4XY 0.00013 0.00006 0.00001 -0.00011 -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 -0.57969 0.78005 0.20177 -0.00012 0.00018 107 2S -0.02030 0.02739 0.00714 0.00081 0.00054 108 2PX -0.00003 0.00004 0.00001 -0.00016 0.00012 109 2PY 0.00027 -0.00035 -0.00008 0.00033 0.00008 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00265 0.00345 0.00081 -0.00714 -0.00463 112 3PX 0.00000 -0.00001 0.00003 0.00197 -0.00136 113 3PY -0.00010 -0.00001 -0.00011 -0.00419 -0.00171 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00504 -0.00680 -0.00178 0.00034 0.00033 116 4YY 0.00486 -0.00662 -0.00176 -0.00007 0.00042 117 4ZZ 0.00496 -0.00664 -0.00169 0.00058 0.00025 118 4XY 0.00000 -0.00004 0.00002 -0.00011 0.00016 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 -0.88852 -0.83513 -0.83512 -0.55132 1 1 H 1S -0.00073 0.01313 -0.01275 0.00492 -0.01442 2 2S 0.00075 -0.00100 0.00187 -0.00073 -0.00445 3 3PX -0.00015 -0.00165 0.00157 -0.00134 0.00201 4 3PY 0.00005 0.00072 -0.00135 -0.00114 -0.00088 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 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0.00000 0.00012 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4YY 0.00090 117 4ZZ 0.00003 0.00060 118 4XY 0.00000 0.00000 0.00027 119 4XZ 0.00000 0.00000 0.00000 0.00011 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 Gross orbital populations: 1 1 1 H 1S 0.52875 2 2S 0.55190 3 3PX 0.00437 4 3PY 0.00118 5 3PZ 0.00052 6 2 H 1S 0.52087 7 2S 0.20147 8 3PX 0.01137 9 3PY 0.00891 10 3PZ 0.00700 11 3 H 1S 0.52875 12 2S 0.55191 13 3PX 0.00048 14 3PY 0.00507 15 3PZ 0.00052 16 4 H 1S 0.52087 17 2S 0.20147 18 3PX 0.01295 19 3PY 0.00733 20 3PZ 0.00700 21 5 H 1S 0.52875 22 2S 0.55188 23 3PX 0.00348 24 3PY 0.00208 25 3PZ 0.00052 26 6 H 1S 0.52087 27 2S 0.20147 28 3PX 0.00610 29 3PY 0.01418 30 3PZ 0.00700 31 7 B 1S 1.99177 32 2S 0.54679 33 2PX 0.62976 34 2PY 0.61600 35 2PZ 0.25163 36 3S 0.24544 37 3PX 0.09100 38 3PY 0.06725 39 3PZ 0.16725 40 4XX 0.02699 41 4YY 0.02895 42 4ZZ -0.02133 43 4XY 0.02907 44 4XZ 0.00929 45 4YZ 0.01252 46 8 B 1S 1.99177 47 2S 0.54677 48 2PX 0.60030 49 2PY 0.64547 50 2PZ 0.25163 51 3S 0.24547 52 3PX 0.04028 53 3PY 0.11807 54 3PZ 0.16729 55 4XX 0.02930 56 4YY 0.02285 57 4ZZ -0.02133 58 4XY 0.03285 59 4XZ 0.01618 60 4YZ 0.00562 61 9 B 1S 1.99177 62 2S 0.54677 63 2PX 0.63859 64 2PY 0.60720 65 2PZ 0.25164 66 3S 0.24549 67 3PX 0.10622 68 3PY 0.05218 69 3PZ 0.16728 70 4XX 0.02492 71 4YY 0.02939 72 4ZZ -0.02133 73 4XY 0.03070 74 4XZ 0.00724 75 4YZ 0.01457 76 10 N 1S 1.99164 77 2S 0.77180 78 2PX 0.81976 79 2PY 0.87444 80 2PZ 0.86381 81 3S 0.79870 82 3PX 0.34771 83 3PY 0.33770 84 3PZ 0.68627 85 4XX -0.00497 86 4YY -0.00445 87 4ZZ -0.01870 88 4XY 0.00577 89 4XZ 0.00065 90 4YZ 0.00104 91 11 N 1S 1.99164 92 2S 0.77181 93 2PX 0.83508 94 2PY 0.85913 95 2PZ 0.86380 96 3S 0.79864 97 3PX 0.34490 98 3PY 0.34049 99 3PZ 0.68628 100 4XX -0.00576 101 4YY -0.00554 102 4ZZ -0.01870 103 4XY 0.00765 104 4XZ 0.00076 105 4YZ 0.00093 106 12 N 1S 1.99164 107 2S 0.77181 108 2PX 0.88644 109 2PY 0.80774 110 2PZ 0.86380 111 3S 0.79868 112 3PX 0.33549 113 3PY 0.34994 114 3PZ 0.68628 115 4XX -0.00308 116 4YY -0.00384 117 4ZZ -0.01870 118 4XY 0.00327 119 4XZ 0.00112 120 4YZ 0.00056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779559 -0.003444 -0.000098 0.000008 -0.000098 -0.003446 2 H -0.003444 0.455281 -0.003446 -0.000107 0.000008 -0.000108 3 H -0.000098 -0.003446 0.779602 -0.003445 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003445 0.455286 -0.003441 -0.000108 5 H -0.000098 0.000008 -0.000098 -0.003441 0.779582 -0.003444 6 H -0.003446 -0.000108 0.000008 -0.000108 -0.003444 0.455287 7 B 0.002907 0.000833 0.002907 -0.030033 0.383112 -0.030033 8 B 0.002906 -0.030038 0.383126 -0.030044 0.002907 0.000834 9 B 0.383128 -0.030043 0.002908 0.000833 0.002908 -0.030043 10 N -0.000062 0.002241 -0.037335 0.356186 -0.037334 0.002242 11 N -0.037319 0.356191 -0.037330 0.002240 -0.000062 0.002242 12 N -0.037317 0.002242 -0.000062 0.002241 -0.037329 0.356183 7 8 9 10 11 12 1 H 0.002907 0.002906 0.383128 -0.000062 -0.037319 -0.037317 2 H 0.000833 -0.030038 -0.030043 0.002241 0.356191 0.002242 3 H 0.002907 0.383126 0.002908 -0.037335 -0.037330 -0.000062 4 H -0.030033 -0.030044 0.000833 0.356186 0.002240 0.002241 5 H 0.383112 0.002907 0.002908 -0.037334 -0.000062 -0.037329 6 H -0.030033 0.000834 -0.030043 0.002242 0.002242 0.356183 7 B 3.477536 -0.009063 -0.009059 0.460142 -0.017042 0.460171 8 B -0.009063 3.477633 -0.009048 0.460174 0.460203 -0.017054 9 B -0.009059 -0.009048 3.477689 -0.017055 0.460180 0.460213 10 N 0.460142 0.460174 -0.017055 6.335189 -0.026597 -0.026603 11 N -0.017042 0.460203 0.460180 -0.026597 6.335033 -0.026638 12 N 0.460171 -0.017054 0.460213 -0.026603 -0.026638 6.335124 Mulliken charges: 1 1 H -0.086723 2 H 0.250390 3 H -0.086738 4 H 0.250383 5 H -0.086710 6 H 0.250386 7 B 0.307620 8 B 0.307464 9 B 0.307389 10 N -0.471189 11 N -0.471102 12 N -0.471171 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220910 8 B 0.220726 9 B 0.220666 10 N -0.220806 11 N -0.220712 12 N -0.220785 APT charges: 1 1 H -0.206370 2 H 0.188888 3 H -0.206397 4 H 0.188864 5 H -0.206414 6 H 0.188896 7 B 0.837872 8 B 0.837975 9 B 0.838090 10 N -0.820422 11 N -0.820463 12 N -0.820518 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B 0.631457 8 B 0.631578 9 B 0.631720 10 N -0.631558 11 N -0.631576 12 N -0.631622 Electronic spatial extent (au): = 476.2604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0001 Z= 0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2426 YY= -33.2443 ZZ= -36.8213 XY= 0.0003 XZ= 0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1935 YY= 1.1917 ZZ= -2.3852 XY= 0.0003 XZ= 0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6852 YYY= -13.6067 ZZZ= 0.0000 XYY= 4.6843 XXY= 13.6082 XXZ= 0.0006 XZZ= -0.0003 YZZ= 0.0000 YYZ= -0.0001 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8843 YYYY= -303.8599 ZZZZ= -36.6048 XXXY= 0.0003 XXXZ= -0.0005 YYYX= 0.0012 YYYZ= -0.0013 ZZZX= -0.0001 ZZZY= -0.0002 XXYY= -101.2880 XXZZ= -61.7579 YYZZ= -61.7520 XXYZ= 0.0005 YYXZ= 0.0002 ZZXY= 0.0002 N-N= 1.977435906765D+02 E-N=-9.594896133555D+02 KE= 2.403797584854D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.315464 21.954830 2 O -14.315463 21.954805 3 O -14.315457 21.954789 4 O -6.746800 10.796202 5 O -6.746791 10.795254 6 O -6.746785 10.795044 7 O -0.888516 1.825002 8 O -0.835129 1.979206 9 O -0.835117 1.979206 10 O -0.551323 1.276471 11 O -0.524553 1.473082 12 O -0.524537 1.473049 13 O -0.434015 1.481243 14 O -0.433986 1.481345 15 O -0.431975 1.596571 16 O -0.386487 0.902871 17 O -0.361291 1.143154 18 O -0.319956 1.188423 19 O -0.319934 1.188463 20 O -0.275912 1.475423 21 O -0.275901 1.475443 22 V 0.024217 1.052949 23 V 0.024224 1.052964 24 V 0.089527 1.039848 25 V 0.118244 1.085592 26 V 0.118247 1.085596 27 V 0.124959 1.392412 28 V 0.169029 1.092000 29 V 0.196430 1.111810 30 V 0.196438 1.111731 31 V 0.242527 0.752738 32 V 0.271826 1.069758 33 V 0.271831 1.069803 34 V 0.287052 1.027212 35 V 0.345598 1.607732 36 V 0.345638 1.607988 37 V 0.421066 1.588724 38 V 0.454974 1.253604 39 V 0.454979 1.253672 40 V 0.479109 1.517037 41 V 0.479135 1.517001 42 V 0.500846 1.391437 43 V 0.553016 2.132958 44 V 0.553055 2.133144 45 V 0.636762 3.007617 46 V 0.670104 2.913799 47 V 0.763872 2.073242 48 V 0.763969 2.073171 49 V 0.790172 2.857773 50 V 0.790190 2.857756 51 V 0.838021 2.552565 52 V 0.838031 2.552475 53 V 0.874285 1.927246 54 V 0.880276 2.876450 55 V 0.884936 2.846201 56 V 0.889111 2.602077 57 V 0.889119 2.602070 58 V 1.020899 2.261569 59 V 1.072179 2.406957 60 V 1.072209 2.407119 61 V 1.093473 2.039156 62 V 1.110817 2.632601 63 V 1.129026 2.032552 64 V 1.209561 2.101102 65 V 1.209602 2.101135 66 V 1.247105 2.313040 67 V 1.247131 2.313175 68 V 1.308528 2.291370 69 V 1.308564 2.291388 70 V 1.310306 2.176778 71 V 1.421675 2.745347 72 V 1.421748 2.745404 73 V 1.498521 2.514555 74 V 1.662686 3.325411 75 V 1.744708 3.159484 76 V 1.744729 3.159545 77 V 1.802625 3.023617 78 V 1.802685 3.023637 79 V 1.847926 2.817940 80 V 1.847983 2.818006 81 V 1.913978 2.886412 82 V 1.932762 3.310339 83 V 1.932804 3.310423 84 V 1.989027 3.270353 85 V 2.148688 3.311174 86 V 2.148740 3.311219 87 V 2.299222 3.603849 88 V 2.325163 3.124090 89 V 2.330717 3.547968 90 V 2.330718 3.548015 91 V 2.347316 3.141247 92 V 2.347323 3.141233 93 V 2.356581 3.796423 94 V 2.376917 3.711625 95 V 2.376943 3.711638 96 V 2.441130 3.419811 97 V 2.472446 3.627352 98 V 2.496126 3.784089 99 V 2.496194 3.783933 100 V 2.598359 3.553892 101 V 2.598380 3.553931 102 V 2.711191 4.140364 103 V 2.711215 4.140367 104 V 2.735273 3.729320 105 V 2.900523 4.501445 106 V 2.900554 4.501381 107 V 2.901301 4.661165 108 V 3.113292 4.564018 109 V 3.148212 4.609169 110 V 3.148226 4.609153 111 V 3.152388 5.005764 112 V 3.442171 5.692405 113 V 3.442208 5.692554 114 V 3.565722 6.697154 115 V 3.629109 7.638164 116 V 3.629127 7.638164 117 V 4.020278 7.867670 118 V 4.166144 9.795186 119 V 4.166225 9.795162 120 V 4.312996 8.870433 Total kinetic energy from orbitals= 2.403797584854D+02 Exact polarizability: 62.448 0.001 62.444 0.000 0.000 27.641 Approx polarizability: 84.829 0.001 84.822 0.000 0.000 40.289 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Borazine 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) 1.07585 0.01000 2 H 1 S Ryd( 2S) 0.00025 0.73747 3 H 1 px Ryd( 2p) 0.00035 2.87241 4 H 1 py Ryd( 2p) 0.00007 2.49035 5 H 1 pz Ryd( 2p) 0.00001 2.22599 6 H 2 S Val( 1S) 0.56573 0.16530 7 H 2 S Ryd( 2S) 0.00101 0.62898 8 H 2 px Ryd( 2p) 0.00047 2.88843 9 H 2 py Ryd( 2p) 0.00042 2.71500 10 H 2 pz Ryd( 2p) 0.00039 2.26811 11 H 3 S Val( 1S) 1.07586 0.01001 12 H 3 S Ryd( 2S) 0.00025 0.73748 13 H 3 px Ryd( 2p) 0.00001 2.40637 14 H 3 py Ryd( 2p) 0.00041 2.95640 15 H 3 pz Ryd( 2p) 0.00001 2.22600 16 H 4 S Val( 1S) 0.56574 0.16530 17 H 4 S Ryd( 2S) 0.00101 0.62897 18 H 4 px Ryd( 2p) 0.00050 2.99897 19 H 4 py Ryd( 2p) 0.00038 2.60448 20 H 4 pz Ryd( 2p) 0.00039 2.26812 21 H 5 S Val( 1S) 1.07585 0.00999 22 H 5 S Ryd( 2S) 0.00025 0.73748 23 H 5 px Ryd( 2p) 0.00027 2.76530 24 H 5 py Ryd( 2p) 0.00015 2.59742 25 H 5 pz Ryd( 2p) 0.00001 2.22598 26 H 6 S Val( 1S) 0.56574 0.16530 27 H 6 S Ryd( 2S) 0.00101 0.62900 28 H 6 px Ryd( 2p) 0.00035 2.51776 29 H 6 py Ryd( 2p) 0.00053 3.08572 30 H 6 pz Ryd( 2p) 0.00039 2.26811 31 B 7 S Cor( 1S) 1.99917 -6.65184 32 B 7 S Val( 2S) 0.62941 0.07001 33 B 7 S Ryd( 3S) 0.00092 0.77016 34 B 7 S Ryd( 4S) 0.00018 3.14040 35 B 7 px Val( 2p) 0.66139 0.19679 36 B 7 px Ryd( 3p) 0.00381 0.56124 37 B 7 py Val( 2p) 0.57769 0.19442 38 B 7 py Ryd( 3p) 0.00429 0.50987 39 B 7 pz Val( 2p) 0.37014 0.01427 40 B 7 pz Ryd( 3p) 0.00048 0.44324 41 B 7 dxy Ryd( 3d) 0.00141 2.23695 42 B 7 dxz Ryd( 3d) 0.00078 1.53314 43 B 7 dyz Ryd( 3d) 0.00096 1.55453 44 B 7 dx2y2 Ryd( 3d) 0.00186 2.04979 45 B 7 dz2 Ryd( 3d) 0.00050 1.90433 46 B 8 S Cor( 1S) 1.99917 -6.65183 47 B 8 S Val( 2S) 0.62938 0.07002 48 B 8 S Ryd( 3S) 0.00092 0.77017 49 B 8 S Ryd( 4S) 0.00018 3.14034 50 B 8 px Val( 2p) 0.48242 0.19172 51 B 8 px Ryd( 3p) 0.00484 0.45133 52 B 8 py Val( 2p) 0.75669 0.19950 53 B 8 py Ryd( 3p) 0.00327 0.61974 54 B 8 pz Val( 2p) 0.37017 0.01427 55 B 8 pz Ryd( 3p) 0.00048 0.44321 56 B 8 dxy Ryd( 3d) 0.00188 2.04057 57 B 8 dxz Ryd( 3d) 0.00117 1.57887 58 B 8 dyz Ryd( 3d) 0.00057 1.50881 59 B 8 dx2y2 Ryd( 3d) 0.00139 2.24625 60 B 8 dz2 Ryd( 3d) 0.00050 1.90432 61 B 9 S Cor( 1S) 1.99917 -6.65182 62 B 9 S Val( 2S) 0.62939 0.07003 63 B 9 S Ryd( 3S) 0.00092 0.77019 64 B 9 S Ryd( 4S) 0.00018 3.14025 65 B 9 px Val( 2p) 0.71482 0.19834 66 B 9 px Ryd( 3p) 0.00351 0.59398 67 B 9 py Val( 2p) 0.52430 0.19289 68 B 9 py Ryd( 3p) 0.00460 0.47703 69 B 9 pz Val( 2p) 0.37017 0.01427 70 B 9 pz Ryd( 3p) 0.00048 0.44325 71 B 9 dxy Ryd( 3d) 0.00161 2.15270 72 B 9 dxz Ryd( 3d) 0.00066 1.51956 73 B 9 dyz Ryd( 3d) 0.00108 1.56816 74 B 9 dx2y2 Ryd( 3d) 0.00166 2.13415 75 B 9 dz2 Ryd( 3d) 0.00050 1.90435 76 N 10 S Cor( 1S) 1.99943 -14.13063 77 N 10 S Val( 2S) 1.38325 -0.58957 78 N 10 S Ryd( 3S) 0.00034 1.59032 79 N 10 S Ryd( 4S) 0.00002 3.78988 80 N 10 px Val( 2p) 1.50481 -0.23273 81 N 10 px Ryd( 3p) 0.00214 1.26057 82 N 10 py Val( 2p) 1.58310 -0.27225 83 N 10 py Ryd( 3p) 0.00117 1.17490 84 N 10 pz Val( 2p) 1.62704 -0.22312 85 N 10 pz Ryd( 3p) 0.00006 0.82006 86 N 10 dxy Ryd( 3d) 0.00028 2.64434 87 N 10 dxz Ryd( 3d) 0.00007 1.95032 88 N 10 dyz Ryd( 3d) 0.00005 1.97697 89 N 10 dx2y2 Ryd( 3d) 0.00026 2.62878 90 N 10 dz2 Ryd( 3d) 0.00040 2.36137 91 N 11 S Cor( 1S) 1.99943 -14.13063 92 N 11 S Val( 2S) 1.38324 -0.58957 93 N 11 S Ryd( 3S) 0.00034 1.59078 94 N 11 S Ryd( 4S) 0.00002 3.78946 95 N 11 px Val( 2p) 1.52675 -0.24381 96 N 11 px Ryd( 3p) 0.00187 1.23660 97 N 11 py Val( 2p) 1.56116 -0.26117 98 N 11 py Ryd( 3p) 0.00144 1.19892 99 N 11 pz Val( 2p) 1.62704 -0.22312 100 N 11 pz Ryd( 3p) 0.00005 0.82005 101 N 11 dxy Ryd( 3d) 0.00037 2.71463 102 N 11 dxz Ryd( 3d) 0.00006 1.95779 103 N 11 dyz Ryd( 3d) 0.00005 1.96951 104 N 11 dx2y2 Ryd( 3d) 0.00017 2.55848 105 N 11 dz2 Ryd( 3d) 0.00040 2.36138 106 N 12 S Cor( 1S) 1.99943 -14.13064 107 N 12 S Val( 2S) 1.38326 -0.58957 108 N 12 S Ryd( 3S) 0.00034 1.59055 109 N 12 S Ryd( 4S) 0.00002 3.78963 110 N 12 px Val( 2p) 1.60031 -0.28095 111 N 12 px Ryd( 3p) 0.00096 1.15609 112 N 12 py Val( 2p) 1.48759 -0.22402 113 N 12 py Ryd( 3p) 0.00236 1.27942 114 N 12 pz Val( 2p) 1.62705 -0.22312 115 N 12 pz Ryd( 3p) 0.00005 0.82007 116 N 12 dxy Ryd( 3d) 0.00015 2.55070 117 N 12 dxz Ryd( 3d) 0.00004 1.98283 118 N 12 dyz Ryd( 3d) 0.00007 1.94444 119 N 12 dx2y2 Ryd( 3d) 0.00038 2.72240 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 -0.07655 0.00000 1.07586 0.00069 1.07655 H 4 0.43198 0.00000 0.56574 0.00228 0.56802 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 0.74700 1.99917 2.23862 0.01520 4.25300 B 8 0.74696 1.99917 2.23866 0.01521 4.25304 B 9 0.74695 1.99917 2.23868 0.01521 4.25305 N 10 -1.10240 1.99943 6.09820 0.00478 8.10240 N 11 -1.10240 1.99943 6.09819 0.00478 8.10240 N 12 -1.10241 1.99943 6.09821 0.00478 8.10241 ======================================================================= * Total * 0.00000 11.99579 29.93532 0.06889 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93532 ( 99.7844% of 30) Natural Minimal Basis 41.93111 ( 99.8360% of 42) Natural Rydberg Basis 0.06889 ( 0.1640% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.08) H 2 1S( 0.57) H 3 1S( 1.08) H 4 1S( 0.57) H 5 1S( 1.08) H 6 1S( 0.57) B 7 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 8 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 9 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) N 10 [core]2S( 1.38)2p( 4.71) N 11 [core]2S( 1.38)2p( 4.71) N 12 [core]2S( 1.38)2p( 4.71) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 40.69826 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 29.28396 ( 97.613% of 30) ================== ============================ Total Lewis 41.27976 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67699 ( 1.612% of 42) Rydberg non-Lewis 0.04325 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72024 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98670) BD ( 1) H 1 - B 9 ( 54.03%) 0.7351* H 1 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0176 0.0077 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 0.7234 -0.0246 -0.3171 0.0108 0.0000 0.0000 -0.0174 0.0000 0.0000 0.0160 -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 -0.0238 -0.0175 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 0.7075 0.0105 0.5204 0.0077 0.0000 0.0000 0.0116 0.0000 0.0000 0.0036 -0.0119 3. (1.98670) BD ( 1) H 3 - B 8 ( 54.03%) 0.7351* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0021 -0.0191 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 -0.0871 0.0030 0.7851 -0.0267 0.0000 0.0000 -0.0052 0.0000 0.0000 -0.0230 -0.0098 4. (1.98495) BD ( 1) H 4 - N 10 ( 28.08%) 0.5299* H 4 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0270 0.0119 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 0.8043 0.0120 -0.3526 -0.0052 0.0000 0.0000 0.0090 0.0000 0.0000 -0.0082 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 0.0155 0.0114 0.0000 ( 45.97%) 0.6780* B 7 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.6363 0.0217 -0.4680 0.0159 0.0000 0.0000 0.0225 0.0000 0.0000 0.0070 -0.0098 6. (1.98495) BD ( 1) H 6 - N 12 ( 28.08%) 0.5299* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0033 -0.0294 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 -0.0969 -0.0014 0.8729 0.0130 0.0000 0.0000 0.0027 0.0000 0.0000 0.0119 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 0.0688 0.0407 -0.8228 -0.0411 0.0000 0.0000 0.0043 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 -0.0256 0.0145 0.7832 -0.0065 0.0000 0.0000 0.0006 0.0000 0.0000 0.0072 0.0085 8. (1.82090) BD ( 2) B 7 - N 10 ( 11.79%) 0.3433* B 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0028 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 9. (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 -0.7650 -0.0271 0.3107 0.0511 0.0000 0.0000 0.0291 0.0000 0.0000 -0.0346 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 0.7401 -0.0019 -0.2578 0.0158 0.0000 0.0000 0.0046 0.0000 0.0000 -0.0055 0.0085 10. (1.98438) BD ( 1) B 8 - N 10 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.6516 -0.0578 -0.5070 0.0021 0.0000 0.0000 0.0445 0.0000 0.0000 0.0080 -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 0.5933 -0.0146 0.5119 0.0063 0.0000 0.0000 0.0071 0.0000 0.0000 0.0012 -0.0085 11. (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 -0.7469 -0.0559 0.3518 -0.0147 0.0001 0.0000 0.0368 0.0000 0.0000 -0.0262 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 0.6911 -0.0129 -0.3694 -0.0093 0.0000 0.0000 0.0059 0.0000 0.0000 -0.0041 0.0085 12. (1.82091) BD ( 2) B 8 - N 11 ( 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 -0.0001 0.0000 0.9976 -0.0315 0.0000 0.0517 -0.0331 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 -0.0040 -0.0023 0.0000 0.0000 13. (1.98438) BD ( 1) B 9 - N 11 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.1133 -0.0307 -0.8178 -0.0490 0.0000 0.0000 0.0154 0.0000 0.0000 0.0425 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 -0.1468 -0.0128 0.7698 -0.0095 0.0000 0.0000 0.0025 0.0000 0.0000 0.0068 0.0085 14. (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 -0.6782 -0.0152 -0.4709 -0.0558 0.0000 0.0000 0.0411 0.0000 0.0000 0.0188 -0.0206 ( 76.47%) 0.8745* N 12 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6655 0.0016 0.4138 -0.0158 0.0000 0.0000 0.0065 0.0000 0.0000 0.0030 -0.0085 15. (1.82093) BD ( 2) B 9 - N 12 ( 11.79%) 0.3433* B 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0545 -0.0282 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 0.0000 0.0046 0.0000 0.0000 16. (1.99917) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99917) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99917) CR ( 1) B 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99943) CR ( 1) N 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0002 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 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99943) CR ( 1) N 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00026) RY*( 1) H 1 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0319 -0.0140 0.0000 23. (0.00001) RY*( 2) H 1 s( 0.13%)p99.99( 99.87%) 24. (0.00001) RY*( 3) H 1 s( 0.03%)p99.99( 99.97%) 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 0.0963 0.0709 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 -0.0001 -0.5925 0.8056 0.0000 29. (0.00001) RY*( 4) H 2 s( 1.52%)p64.94( 98.48%) 30. (0.00025) RY*( 1) H 3 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0038 0.0345 0.0000 31. (0.00001) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 32. (0.00001) RY*( 3) H 3 s( 0.16%)p99.99( 99.84%) 33. (0.00001) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 34. (0.00102) RY*( 1) H 4 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1095 0.0480 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 0.4015 0.9159 0.0000 37. (0.00001) RY*( 4) H 4 s( 1.52%)p64.92( 98.48%) 38. (0.00025) RY*( 1) H 5 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0279 -0.0206 0.0000 39. (0.00001) RY*( 2) H 5 s( 0.10%)p99.99( 99.90%) 40. (0.00001) RY*( 3) H 5 s( 0.06%)p99.99( 99.94%) 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 0.0131 -0.1188 0.0000 43. (0.00039) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 44. (0.00035) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.9939 0.1103 0.0000 45. (0.00001) RY*( 4) H 6 s( 1.52%)p64.95( 98.48%) 46. (0.00332) RY*( 1) B 7 s( 0.11%)p99.99( 80.12%)d99.99( 19.77%) 0.0000 -0.0053 0.0130 0.0299 0.0325 0.7206 0.0239 0.5295 0.0000 0.0000 0.4220 0.0000 0.0000 0.1316 -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 0.0001 0.0485 -0.5902 -0.0659 0.8030 0.0000 0.0000 0.0041 -0.0001 0.0001 -0.0128 0.0000 48. (0.00202) RY*( 3) B 7 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0476 0.0168 0.0000 -0.5842 0.8100 0.0000 0.0000 49. (0.00072) RY*( 4) B 7 s( 86.72%)p 0.03( 3.01%)d 0.12( 10.27%) 0.0000 0.0144 0.9311 0.0053 0.0240 -0.1379 0.0177 -0.1013 0.0000 0.0000 0.3044 0.0000 0.0000 0.0954 0.0306 50. (0.00042) RY*( 5) B 7 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0003 -0.0002 0.0342 0.0107 -0.0464 -0.0147 0.0000 0.0000 0.2974 0.0000 0.0000 -0.9528 0.0000 51. (0.00021) RY*( 6) B 7 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1353 0.9213 -0.0062 0.1092 -0.0046 0.0802 0.0000 0.0000 -0.3227 0.0000 0.0000 -0.1009 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 0.0025 0.7956 0.0000 0.4990 0.3435 0.0000 0.0000 53. (0.00000) RY*( 8) B 7 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 54. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 36.82%)d 1.72( 63.18%) 55. (0.00001) RY*(10) B 7 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 56. (0.00332) RY*( 1) B 8 s( 0.11%)p99.99( 80.12%)d99.99( 19.77%) 0.0000 -0.0053 0.0132 0.0299 0.0044 0.0990 -0.0401 -0.8887 0.0000 0.0000 -0.0969 0.0000 0.0000 -0.4313 -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 -0.0001 0.0000 -0.0813 0.9904 -0.0090 0.1102 0.0000 0.0000 -0.0130 0.0000 0.0000 0.0031 0.0000 58. (0.00202) RY*( 3) B 8 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0161 -0.0001 0.9936 0.1009 0.0000 0.0000 59. (0.00072) RY*( 4) B 8 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0055 0.0033 -0.0188 -0.0296 0.1701 0.0000 0.0001 -0.0700 0.0000 0.0000 -0.3110 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 0.0001 0.0000 0.0573 0.0180 0.0064 0.0020 0.0000 0.0000 0.9739 0.0001 0.0000 -0.2188 0.0000 61. (0.00021) RY*( 6) B 8 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1350 0.9214 -0.0009 0.0149 0.0077 -0.1346 0.0000 -0.0004 0.0741 0.0000 0.0001 0.3298 0.0137 62. (0.00012) RY*( 7) B 8 s( 0.00%)p 1.00( 63.29%)d 0.58( 36.71%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 -0.0001 0.0025 0.7955 0.0000 0.0486 -0.6039 0.0001 0.0000 63. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 36.83%)d 1.71( 63.17%) 64. (0.00000) RY*( 9) B 8 s( 26.30%)p 0.57( 14.96%)d 2.23( 58.74%) 65. (0.00001) RY*(10) B 8 s( 0.18%)p 1.43( 0.25%)d99.99( 99.57%) 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 -0.0369 -0.8191 0.0162 0.3586 0.0000 0.0000 -0.3252 0.0000 0.0001 0.2997 -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 -0.0329 0.3997 -0.0749 0.9129 0.0000 -0.0001 -0.0092 0.0000 0.0000 -0.0098 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 0.0001 0.0000 0.0000 0.0476 -0.0158 0.0000 0.4094 0.9110 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 0.0054 -0.0272 0.1569 0.0119 -0.0687 0.0000 0.0000 -0.2344 0.0000 0.0000 0.2161 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 -0.0001 0.0001 0.0231 0.0073 0.0528 0.0167 0.0000 0.0000 0.6765 0.0000 0.0000 0.7340 0.0001 71. (0.00021) RY*( 6) B 9 s( 86.73%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 0.0071 -0.1239 -0.0031 0.0543 0.0000 -0.0002 0.2485 0.0001 0.0000 -0.2290 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 0.0002 0.0000 0.0000 0.0000 0.0001 0.0026 0.7958 0.0000 -0.5471 0.2595 0.0000 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 9.49( 6.80%) 0.0000 -0.0249 0.0788 -0.0182 -0.0036 -0.8807 0.0016 0.3862 0.0000 0.0000 0.1917 0.0000 0.0000 -0.1767 -0.0002 77. (0.00095) RY*( 2) N 10 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0001 0.0000 -0.0004 -0.3996 -0.0009 -0.9114 0.0000 0.0000 0.0663 0.0000 0.0000 0.0719 0.0000 78. (0.00010) RY*( 3) N 10 s( 81.15%)p 0.00( 0.12%)d 0.23( 18.73%) 0.0000 -0.0044 0.8799 0.1928 -0.0046 -0.0313 0.0020 0.0138 0.0000 0.0000 -0.2788 0.0000 0.0000 0.2571 -0.2085 79. (0.00009) RY*( 4) N 10 s( 0.00%)p 1.00( 58.15%)d 0.72( 41.85%) 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( 41.85%)d 1.39( 58.15%) 84. (0.00001) RY*( 9) N 10 s( 13.26%)p 0.54( 7.22%)d 6.00( 79.52%) 85. (0.00001) RY*(10) N 10 s( 5.28%)p 0.01( 0.03%)d17.94( 94.69%) 86. (0.00156) RY*( 1) N 11 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0031 0.7748 0.0023 0.5697 0.0000 0.0000 -0.2488 0.0000 0.0000 -0.0776 -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 0.0002 -0.0001 0.0006 0.5896 -0.0008 -0.8018 0.0000 0.0000 -0.0291 0.0000 0.0000 0.0934 0.0000 88. (0.00010) RY*( 3) N 11 s( 81.16%)p 0.00( 0.12%)d 0.23( 18.73%) 0.0000 -0.0044 0.8800 0.1928 0.0041 0.0274 0.0030 0.0203 0.0000 0.0000 0.3620 0.0000 0.0000 0.1129 -0.2085 89. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.10%)d 0.72( 41.90%) 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( 99.68%)p 0.00( 0.10%)d 0.00( 0.22%) 93. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.89%)d 1.39( 58.11%) 94. (0.00001) RY*( 9) N 11 s( 13.29%)p 0.54( 7.23%)d 5.98( 79.48%) 95. (0.00001) RY*(10) N 11 s( 5.23%)p 0.01( 0.03%)d18.10( 94.73%) 96. (0.00156) RY*( 1) N 12 s( 0.72%)p99.99( 92.49%)d 9.48( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 0.0004 0.1060 -0.0039 -0.9559 0.0000 0.0000 0.0572 0.0000 0.0000 0.2543 -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 -0.0001 0.0009 0.9891 0.0001 0.1097 0.0000 0.0000 -0.0954 0.0000 0.0000 0.0215 0.0000 98. (0.00010) RY*( 3) N 12 s( 81.13%)p 0.00( 0.12%)d 0.23( 18.75%) 0.0000 -0.0044 0.8799 0.1927 0.0006 0.0037 -0.0050 -0.0340 0.0000 0.0000 -0.0835 0.0000 0.0000 -0.3700 -0.2087 99. (0.00009) RY*( 4) N 12 s( 0.00%)p 1.00( 58.07%)d 0.72( 41.93%) 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( 99.24%)p 0.00( 0.01%)d 0.01( 0.75%) 103. (0.00000) RY*( 8) N 12 s( 0.00%)p 1.00( 41.93%)d 1.39( 58.07%) 104. (0.00001) RY*( 9) N 12 s( 13.67%)p 0.53( 7.31%)d 5.78( 79.02%) 105. (0.00001) RY*(10) N 12 s( 5.32%)p 0.01( 0.04%)d17.78( 94.64%) 106. (0.00614) BD*( 1) H 1 - B 9 ( 45.97%) 0.6780* H 1 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0176 -0.0077 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 -0.7234 0.0246 0.3171 -0.0108 0.0000 0.0000 0.0174 0.0000 0.0000 -0.0160 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 -0.0238 -0.0175 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 0.7075 0.0105 0.5204 0.0077 0.0000 0.0000 0.0116 0.0000 0.0000 0.0036 -0.0119 108. (0.00614) BD*( 1) H 3 - B 8 ( 45.97%) 0.6780* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0021 0.0191 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 0.0871 -0.0030 -0.7851 0.0267 0.0000 0.0000 0.0052 0.0000 0.0000 0.0230 0.0098 109. (0.01234) BD*( 1) H 4 - N 10 ( 71.92%) 0.8481* H 4 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0270 0.0119 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 0.8043 0.0120 -0.3526 -0.0052 0.0000 0.0000 0.0090 0.0000 0.0000 -0.0082 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 -0.0155 -0.0114 0.0000 ( 54.03%) -0.7351* B 7 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.6363 -0.0217 0.4680 -0.0159 0.0000 0.0000 -0.0225 0.0000 0.0000 -0.0070 0.0098 111. (0.01234) BD*( 1) H 6 - N 12 ( 71.92%) 0.8481* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0033 -0.0294 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 -0.0969 -0.0014 0.8729 0.0130 0.0000 0.0000 0.0027 0.0000 0.0000 0.0119 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 0.0688 0.0407 -0.8228 -0.0411 0.0000 0.0000 0.0043 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 -0.0256 0.0145 0.7832 -0.0065 0.0000 0.0000 0.0006 0.0000 0.0000 0.0072 0.0085 113. (0.17640) BD*( 2) B 7 - N 10 ( 88.21%) 0.9392* B 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0028 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 114. (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 -0.7650 -0.0271 0.3107 0.0511 0.0000 0.0000 0.0291 0.0000 0.0000 -0.0346 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 0.7401 -0.0019 -0.2578 0.0158 0.0000 0.0000 0.0046 0.0000 0.0000 -0.0055 0.0085 115. (0.01539) BD*( 1) B 8 - N 10 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.6516 -0.0578 -0.5070 0.0021 0.0000 0.0000 0.0445 0.0000 0.0000 0.0080 -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 0.5933 -0.0146 0.5119 0.0063 0.0000 0.0000 0.0071 0.0000 0.0000 0.0012 -0.0085 116. (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 -0.7469 -0.0559 0.3518 -0.0147 0.0001 0.0000 0.0368 0.0000 0.0000 -0.0262 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 0.6911 -0.0129 -0.3694 -0.0093 0.0000 0.0000 0.0059 0.0000 0.0000 -0.0041 0.0085 117. (0.17642) BD*( 2) B 8 - N 11 ( 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 -0.0001 0.0000 0.9976 -0.0315 0.0000 0.0517 -0.0331 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 -0.0040 -0.0023 0.0000 0.0000 118. (0.01539) BD*( 1) B 9 - N 11 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.1133 -0.0307 -0.8178 -0.0490 0.0000 0.0000 0.0154 0.0000 0.0000 0.0425 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 -0.1468 -0.0128 0.7698 -0.0095 0.0000 0.0000 0.0025 0.0000 0.0000 0.0068 0.0085 119. (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 -0.6782 -0.0152 -0.4709 -0.0558 0.0000 0.0000 0.0411 0.0000 0.0000 0.0188 -0.0206 ( 23.53%) -0.4851* N 12 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6655 0.0016 0.4138 -0.0158 0.0000 0.0000 0.0065 0.0000 0.0000 0.0030 -0.0085 120. (0.17641) BD*( 2) B 9 - N 12 ( 88.21%) 0.9392* B 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0545 -0.0282 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 0.0000 0.0046 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 7. BD ( 1) B 7 - N 10 90.0 94.9 90.0 97.2 2.3 90.0 270.8 4.1 8. BD ( 2) B 7 - N 10 90.0 94.9 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) B 7 - N 12 90.0 337.8 90.0 335.4 2.3 90.0 161.8 4.1 10. BD ( 1) B 8 - N 10 90.0 217.8 90.0 215.4 2.3 90.0 41.8 4.1 11. BD ( 1) B 8 - N 11 90.0 334.9 90.0 337.2 2.3 90.0 150.8 4.1 12. BD ( 2) B 8 - N 11 90.0 334.9 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) B 9 - N 11 90.0 97.8 90.0 95.4 2.3 90.0 281.9 4.1 14. BD ( 1) B 9 - N 12 90.0 214.9 90.0 217.2 2.3 90.0 30.8 4.1 15. BD ( 2) B 9 - N 12 90.0 214.9 0.0 0.0 90.0 0.0 0.0 90.0 113. BD*( 2) B 7 - N 10 90.0 94.9 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) B 8 - N 11 90.0 334.9 0.0 0.0 90.0 0.0 0.0 90.0 120. BD*( 2) B 9 - N 12 90.0 214.9 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - B 9 / 86. RY*( 1) N 11 0.70 1.88 0.032 1. BD ( 1) H 1 - B 9 / 96. RY*( 1) N 12 0.70 1.88 0.032 1. BD ( 1) H 1 - B 9 /114. BD*( 1) B 7 - N 12 3.38 0.91 0.050 1. BD ( 1) H 1 - B 9 /116. BD*( 1) B 8 - 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 /116. 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 /119. BD*( 1) B 9 - N 12 1.83 1.12 0.040 3. BD ( 1) H 3 - B 8 / 76. RY*( 1) N 10 0.70 1.88 0.032 3. BD ( 1) H 3 - B 8 / 86. RY*( 1) N 11 0.70 1.88 0.032 3. BD ( 1) H 3 - B 8 /112. BD*( 1) B 7 - N 10 3.38 0.91 0.050 3. BD ( 1) H 3 - B 8 /118. BD*( 1) B 9 - N 11 3.38 0.91 0.050 4. BD ( 1) H 4 - N 10 / 46. RY*( 1) B 7 0.90 1.53 0.033 4. BD ( 1) H 4 - N 10 / 56. RY*( 1) B 8 0.90 1.53 0.033 4. BD ( 1) H 4 - N 10 /112. BD*( 1) B 7 - N 10 1.12 1.12 0.032 4. BD ( 1) H 4 - N 10 /114. BD*( 1) B 7 - N 12 1.83 1.12 0.040 4. BD ( 1) H 4 - N 10 /115. BD*( 1) B 8 - N 10 1.12 1.12 0.032 4. BD ( 1) H 4 - N 10 /116. BD*( 1) B 8 - N 11 1.83 1.12 0.040 5. BD ( 1) H 5 - B 7 / 76. RY*( 1) N 10 0.70 1.88 0.032 5. BD ( 1) H 5 - B 7 / 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 /119. BD*( 1) B 9 - N 12 3.38 0.91 0.050 6. BD ( 1) H 6 - N 12 / 46. RY*( 1) B 7 0.90 1.53 0.033 6. BD ( 1) H 6 - N 12 / 66. RY*( 1) B 9 0.90 1.53 0.033 6. BD ( 1) H 6 - N 12 /112. BD*( 1) B 7 - N 10 1.83 1.12 0.040 6. BD ( 1) H 6 - N 12 /114. BD*( 1) B 7 - N 12 1.12 1.12 0.032 6. BD ( 1) H 6 - N 12 /118. BD*( 1) B 9 - N 11 1.83 1.12 0.040 6. BD ( 1) H 6 - N 12 /119. BD*( 1) B 9 - N 12 1.12 1.12 0.032 7. BD ( 1) B 7 - N 10 / 57. RY*( 2) B 8 1.29 1.11 0.034 7. BD ( 1) B 7 - N 10 /108. BD*( 1) H 3 - B 8 1.52 1.20 0.038 7. BD ( 1) B 7 - N 10 /109. BD*( 1) H 4 - N 10 1.65 1.18 0.039 7. BD ( 1) B 7 - N 10 /111. BD*( 1) H 6 - N 12 1.89 1.18 0.042 7. BD ( 1) B 7 - N 10 /115. BD*( 1) B 8 - N 10 5.00 1.19 0.069 7. BD ( 1) B 7 - N 10 /116. BD*( 1) B 8 - N 11 0.63 1.19 0.025 8. BD ( 2) B 7 - N 10 / 35. RY*( 2) H 4 0.74 2.54 0.040 8. BD ( 2) B 7 - N 10 / 58. RY*( 3) B 8 0.95 1.85 0.039 8. BD ( 2) B 7 - N 10 / 62. RY*( 7) B 8 1.18 1.08 0.033 8. BD ( 2) B 7 - N 10 /113. BD*( 2) B 7 - N 10 0.72 0.33 0.014 8. BD ( 2) B 7 - N 10 /117. BD*( 2) B 8 - N 11 37.57 0.33 0.100 9. BD ( 1) B 7 - N 12 / 67. RY*( 2) B 9 1.29 1.11 0.034 9. BD ( 1) B 7 - N 12 /106. BD*( 1) H 1 - B 9 1.52 1.20 0.038 9. BD ( 1) B 7 - N 12 /109. BD*( 1) H 4 - N 10 1.89 1.18 0.042 9. BD ( 1) B 7 - N 12 /111. BD*( 1) H 6 - N 12 1.64 1.18 0.039 9. BD ( 1) B 7 - N 12 /118. BD*( 1) B 9 - N 11 0.63 1.19 0.025 9. BD ( 1) B 7 - N 12 /119. BD*( 1) B 9 - N 12 5.00 1.19 0.069 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 /109. BD*( 1) H 4 - N 10 1.64 1.18 0.039 10. BD ( 1) B 8 - N 10 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 10. BD ( 1) B 8 - N 10 /112. BD*( 1) B 7 - N 10 5.00 1.19 0.069 10. BD ( 1) B 8 - N 10 /114. BD*( 1) B 7 - N 12 0.64 1.19 0.025 11. BD ( 1) B 8 - N 11 / 67. RY*( 2) B 9 1.29 1.11 0.034 11. BD ( 1) B 8 - N 11 /106. BD*( 1) H 1 - B 9 1.52 1.20 0.038 11. BD ( 1) B 8 - N 11 /107. BD*( 1) H 2 - N 11 1.64 1.18 0.039 11. BD ( 1) B 8 - N 11 /109. BD*( 1) H 4 - N 10 1.89 1.18 0.042 11. BD ( 1) B 8 - N 11 /118. BD*( 1) B 9 - N 11 5.00 1.19 0.069 11. BD ( 1) B 8 - N 11 /119. BD*( 1) B 9 - N 12 0.63 1.19 0.025 12. BD ( 2) B 8 - N 11 / 27. RY*( 2) H 2 0.74 2.54 0.040 12. BD ( 2) B 8 - N 11 / 68. RY*( 3) B 9 0.95 1.85 0.039 12. BD ( 2) B 8 - N 11 / 72. RY*( 7) B 9 1.18 1.08 0.033 12. BD ( 2) B 8 - N 11 /117. BD*( 2) B 8 - N 11 0.72 0.33 0.014 12. BD ( 2) B 8 - N 11 /120. BD*( 2) B 9 - N 12 37.57 0.33 0.100 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 /107. BD*( 1) H 2 - N 11 1.65 1.18 0.039 13. BD ( 1) B 9 - N 11 /108. BD*( 1) H 3 - B 8 1.52 1.20 0.038 13. BD ( 1) B 9 - N 11 /111. BD*( 1) H 6 - 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 /116. BD*( 1) B 8 - N 11 5.00 1.19 0.069 14. BD ( 1) B 9 - N 12 / 47. RY*( 2) B 7 1.29 1.11 0.034 14. BD ( 1) B 9 - N 12 /107. BD*( 1) H 2 - N 11 1.89 1.18 0.042 14. BD ( 1) B 9 - N 12 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 14. BD ( 1) B 9 - N 12 /111. BD*( 1) H 6 - N 12 1.65 1.18 0.039 14. BD ( 1) B 9 - N 12 /112. BD*( 1) B 7 - N 10 0.63 1.19 0.025 14. BD ( 1) B 9 - N 12 /114. BD*( 1) B 7 - N 12 5.00 1.19 0.069 15. BD ( 2) B 9 - N 12 / 43. RY*( 2) H 6 0.74 2.54 0.040 15. BD ( 2) B 9 - N 12 / 48. RY*( 3) B 7 0.95 1.85 0.039 15. BD ( 2) B 9 - N 12 / 52. RY*( 7) B 7 1.18 1.08 0.033 15. BD ( 2) B 9 - N 12 /113. BD*( 2) B 7 - N 10 37.56 0.33 0.100 15. BD ( 2) B 9 - N 12 /120. BD*( 2) B 9 - N 12 0.72 0.33 0.014 16. CR ( 1) B 7 /109. BD*( 1) H 4 - N 10 0.95 7.14 0.074 16. CR ( 1) B 7 /111. BD*( 1) H 6 - N 12 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 /119. 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 /109. BD*( 1) H 4 - N 10 0.94 7.14 0.074 17. CR ( 1) B 8 /112. BD*( 1) B 7 - N 10 2.03 7.16 0.108 17. CR ( 1) B 8 /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 /111. BD*( 1) H 6 - N 12 0.94 7.14 0.074 18. CR ( 1) B 9 /114. BD*( 1) B 7 - N 12 2.03 7.16 0.108 18. CR ( 1) B 9 /116. 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 /116. 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 /114. BD*( 1) B 7 - N 12 0.75 14.64 0.094 21. CR ( 1) N 12 /119. BD*( 1) B 9 - N 12 0.75 14.64 0.094 113. BD*( 2) B 7 - N 10 / 48. RY*( 3) B 7 0.52 1.51 0.084 113. BD*( 2) B 7 - N 10 / 52. RY*( 7) B 7 1.60 0.75 0.104 117. BD*( 2) B 8 - N 11 / 58. RY*( 3) B 8 0.52 1.51 0.084 117. BD*( 2) B 8 - N 11 / 62. RY*( 7) B 8 1.60 0.75 0.104 120. BD*( 2) B 9 - N 12 / 68. RY*( 3) B 9 0.52 1.51 0.084 120. BD*( 2) B 9 - N 12 / 72. RY*( 7) B 9 1.61 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) H 1 - B 9 1.98670 -0.40394 114(v),116(v),86(v),96(v) 2. BD ( 1) H 2 - N 11 1.98495 -0.61482 115(v),119(v),116(g),118(g) 56(v),66(v) 3. BD ( 1) H 3 - B 8 1.98670 -0.40392 118(v),112(v),76(v),86(v) 4. BD ( 1) H 4 - N 10 1.98495 -0.61483 116(v),114(v),112(g),115(g) 46(v),56(v) 5. BD ( 1) H 5 - B 7 1.98670 -0.40394 115(v),119(v),76(v),96(v) 6. BD ( 1) H 6 - N 12 1.98495 -0.61480 118(v),112(v),119(g),114(g) 46(v),66(v) 7. BD ( 1) B 7 - N 10 1.98438 -0.68871 115(g),111(v),109(g),108(v) 57(v),116(v) 8. BD ( 2) B 7 - N 10 1.82090 -0.27139 117(v),62(v),58(v),35(v) 113(g) 9. BD ( 1) B 7 - N 12 1.98438 -0.68868 119(g),109(v),111(g),106(v) 67(v),118(v) 10. BD ( 1) B 8 - N 10 1.98438 -0.68869 112(g),107(v),109(g),110(v) 47(v),114(v) 11. BD ( 1) B 8 - N 11 1.98438 -0.68871 118(g),109(v),107(g),106(v) 67(v),119(v) 12. BD ( 2) B 8 - N 11 1.82091 -0.27139 120(v),72(v),68(v),27(v) 117(g) 13. BD ( 1) B 9 - N 11 1.98438 -0.68871 116(g),111(v),107(g),108(v) 57(v),115(v) 14. BD ( 1) B 9 - N 12 1.98438 -0.68873 114(g),107(v),111(g),110(v) 47(v),112(v) 15. BD ( 2) B 9 - N 12 1.82093 -0.27140 113(v),52(v),48(v),43(v) 120(g) 16. CR ( 1) B 7 1.99917 -6.65247 115(v),119(v),109(v),111(v) 17. CR ( 1) B 8 1.99917 -6.65246 118(v),112(v),107(v),109(v) 18. CR ( 1) B 9 1.99917 -6.65245 114(v),116(v),107(v),111(v) 19. CR ( 1) N 10 1.99943 -14.13096 47(v),57(v),112(g),115(g) 20. CR ( 1) N 11 1.99943 -14.13097 67(v),57(v),118(g),116(g) 21. CR ( 1) N 12 1.99943 -14.13097 67(v),47(v),119(g),114(g) 22. RY*( 1) H 1 0.00026 0.73512 23. RY*( 2) H 1 0.00001 2.87218 24. RY*( 3) H 1 0.00001 2.49023 25. RY*( 4) H 1 0.00001 2.22599 26. RY*( 1) H 2 0.00102 0.69908 27. RY*( 2) H 2 0.00039 2.26811 28. RY*( 3) H 2 0.00035 2.51064 29. RY*( 4) H 2 0.00001 3.01244 30. RY*( 1) H 3 0.00025 0.73513 31. RY*( 2) H 3 0.00001 2.40635 32. RY*( 3) H 3 0.00001 2.95607 33. RY*( 4) H 3 0.00001 2.22600 34. RY*( 1) H 4 0.00102 0.69909 35. RY*( 2) H 4 0.00039 2.26812 36. RY*( 3) H 4 0.00035 2.51063 37. RY*( 4) H 4 0.00001 3.01244 38. RY*( 1) H 5 0.00025 0.73513 39. RY*( 2) H 5 0.00001 2.76519 40. RY*( 3) H 5 0.00001 2.59720 41. RY*( 4) H 5 0.00001 2.22598 42. RY*( 1) H 6 0.00102 0.69910 43. RY*( 2) H 6 0.00039 2.26811 44. RY*( 3) H 6 0.00035 2.51068 45. RY*( 4) H 6 0.00001 3.01245 46. RY*( 1) B 7 0.00332 0.91844 47. RY*( 2) B 7 0.00272 0.42621 48. RY*( 3) B 7 0.00202 1.57566 49. RY*( 4) B 7 0.00072 0.92314 50. RY*( 5) B 7 0.00042 2.00894 51. RY*( 6) B 7 0.00021 2.77993 52. RY*( 7) B 7 0.00012 0.80995 53. RY*( 8) B 7 0.00000 2.16680 54. RY*( 9) B 7 0.00000 1.14472 55. RY*( 10) B 7 0.00001 1.89131 56. RY*( 1) B 8 0.00332 0.91836 57. RY*( 2) B 8 0.00272 0.42622 58. RY*( 3) B 8 0.00202 1.57574 59. RY*( 4) B 8 0.00072 0.92283 60. RY*( 5) B 8 0.00042 2.00896 61. RY*( 6) B 8 0.00021 2.78032 62. RY*( 7) B 8 0.00012 0.81004 63. RY*( 8) B 8 0.00000 1.14454 64. RY*( 9) B 8 0.00000 2.16877 65. RY*( 10) B 8 0.00001 1.88928 66. RY*( 1) B 9 0.00332 0.91848 67. RY*( 2) B 9 0.00272 0.42621 68. RY*( 3) B 9 0.00202 1.57573 69. RY*( 4) B 9 0.00072 0.92292 70. RY*( 5) B 9 0.00042 2.00899 71. RY*( 6) B 9 0.00021 2.78024 72. RY*( 7) B 9 0.00012 0.80966 73. RY*( 8) B 9 0.00000 2.16665 74. RY*( 9) B 9 0.00000 1.14499 75. RY*( 10) B 9 0.00001 1.89118 76. RY*( 1) N 10 0.00156 1.47219 77. RY*( 2) N 10 0.00095 1.19034 78. RY*( 3) N 10 0.00010 2.12653 79. RY*( 4) N 10 0.00009 1.25225 80. RY*( 5) N 10 0.00004 1.98325 81. RY*( 6) N 10 0.00003 2.50500 82. RY*( 7) N 10 0.00002 3.44056 83. RY*( 8) N 10 0.00000 1.51175 84. RY*( 9) N 10 0.00001 2.49227 85. RY*( 10) N 10 0.00001 2.22173 86. RY*( 1) N 11 0.00156 1.47220 87. RY*( 2) N 11 0.00095 1.19036 88. RY*( 3) N 11 0.00010 2.12687 89. RY*( 4) N 11 0.00009 1.25271 90. RY*( 5) N 11 0.00004 1.98327 91. RY*( 6) N 11 0.00003 2.50499 92. RY*( 7) N 11 0.00002 3.44329 93. RY*( 8) N 11 0.00000 1.51127 94. RY*( 9) N 11 0.00001 2.48827 95. RY*( 10) N 11 0.00001 2.22273 96. RY*( 1) N 12 0.00156 1.47211 97. RY*( 2) N 12 0.00095 1.19042 98. RY*( 3) N 12 0.00010 2.12664 99. RY*( 4) N 12 0.00009 1.25307 100. RY*( 5) N 12 0.00004 1.98328 101. RY*( 6) N 12 0.00003 2.50492 102. RY*( 7) N 12 0.00002 3.50420 103. RY*( 8) N 12 0.00000 1.51089 104. RY*( 9) N 12 0.00001 2.42948 105. RY*( 10) N 12 0.00001 2.22083 106. BD*( 1) H 1 - B 9 0.00614 0.50975 107. BD*( 1) H 2 - N 11 0.01234 0.49141 108. BD*( 1) H 3 - B 8 0.00614 0.50975 109. BD*( 1) H 4 - N 10 0.01234 0.49143 110. BD*( 1) H 5 - B 7 0.00614 0.50973 111. BD*( 1) H 6 - N 12 0.01234 0.49142 112. BD*( 1) B 7 - N 10 0.01539 0.50523 113. BD*( 2) B 7 - N 10 0.17640 0.06323 120(v),117(v),52(g),48(g) 114. BD*( 1) B 7 - N 12 0.01539 0.50516 115. BD*( 1) B 8 - N 10 0.01539 0.50519 116. BD*( 1) B 8 - N 11 0.01539 0.50520 117. BD*( 2) B 8 - N 11 0.17642 0.06322 120(v),113(v),62(g),58(g) 118. BD*( 1) B 9 - N 11 0.01539 0.50522 119. BD*( 1) B 9 - N 12 0.01539 0.50525 120. BD*( 2) B 9 - N 12 0.17641 0.06322 113(v),117(v),72(g),68(g) ------------------------------- Total Lewis 41.27976 ( 98.2851%) Valence non-Lewis 0.67699 ( 1.6119%) Rydberg non-Lewis 0.04325 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 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 --- -17.0480 -10.8524 -5.5074 -0.0007 0.0003 0.0005 Low frequencies --- 288.8383 289.6947 404.1676 Diagonal vibrational polarizability: 7.3623471 7.3607075 14.1255703 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 -- 288.8380 289.6945 404.1673 Red. masses -- 2.9273 2.9246 1.9257 Frc consts -- 0.1439 0.1446 0.1853 IR Inten -- 0.0000 0.0000 23.5603 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.68 0.00 0.00 -0.14 0.00 0.00 0.53 2 1 0.00 0.00 -0.18 0.00 0.00 -0.20 0.00 0.00 0.16 3 1 0.00 0.00 -0.22 0.00 0.00 0.66 0.00 0.00 0.53 4 1 0.00 0.00 0.26 0.00 0.00 -0.05 0.00 0.00 0.16 5 1 0.00 0.00 -0.46 0.00 0.00 -0.52 0.00 0.00 0.53 6 1 0.00 0.00 -0.08 0.00 0.00 0.25 0.00 0.00 0.16 7 5 0.00 0.00 -0.15 0.00 0.00 -0.17 0.00 0.00 0.10 8 5 0.00 0.00 -0.07 0.00 0.00 0.21 0.00 0.00 0.10 9 5 0.00 0.00 0.22 0.00 0.00 -0.04 0.00 0.00 0.10 10 7 0.00 0.00 0.24 0.00 0.00 -0.05 0.00 0.00 -0.13 11 7 0.00 0.00 -0.16 0.00 0.00 -0.18 0.00 0.00 -0.13 12 7 0.00 0.00 -0.08 0.00 0.00 0.23 0.00 0.00 -0.13 4 5 6 A A A Frequencies -- 525.0476 525.1522 710.0819 Red. masses -- 6.4511 6.4512 1.1571 Frc consts -- 1.0478 1.0482 0.3438 IR Inten -- 0.6320 0.6351 0.0249 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 0.17 0.00 -0.27 0.21 0.00 0.00 0.00 0.08 2 1 -0.27 -0.24 0.00 0.16 -0.10 0.00 0.00 0.00 0.80 3 1 0.17 0.25 0.00 -0.19 0.25 0.00 0.00 0.00 0.05 4 1 -0.18 -0.11 0.00 0.29 -0.19 0.00 0.00 0.00 -0.48 5 1 0.26 0.25 0.00 -0.20 0.16 0.00 0.00 0.00 -0.13 6 1 -0.11 -0.25 0.00 0.15 -0.26 0.00 0.00 0.00 -0.29 7 5 0.30 0.19 0.00 0.02 -0.14 0.00 0.00 0.00 0.05 8 5 -0.12 0.22 0.00 0.05 0.28 0.00 0.00 0.00 -0.02 9 5 0.06 -0.16 0.00 -0.33 0.10 0.00 0.00 0.00 -0.03 10 7 -0.04 0.20 0.00 0.34 -0.08 0.00 0.00 0.00 0.05 11 7 -0.31 -0.19 0.00 -0.05 0.18 0.00 0.00 0.00 -0.07 12 7 0.16 -0.22 0.00 -0.09 -0.29 0.00 0.00 0.00 0.03 7 8 9 A A A Frequencies -- 710.7317 732.5825 864.4197 Red. masses -- 1.1572 1.2622 7.4064 Frc consts -- 0.3444 0.3991 3.2607 IR Inten -- 0.0016 59.8094 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.11 0.00 0.00 0.08 0.02 -0.01 0.00 2 1 0.00 0.00 -0.11 0.00 0.00 0.55 0.33 0.24 0.00 3 1 0.00 0.00 -0.12 0.00 0.00 0.08 0.00 0.02 0.00 4 1 0.00 0.00 -0.64 0.00 0.00 0.57 -0.38 0.16 0.00 5 1 0.00 0.00 0.02 0.00 0.00 0.08 -0.02 -0.01 0.00 6 1 0.00 0.00 0.74 0.00 0.00 0.57 0.05 -0.41 0.00 7 5 0.00 0.00 -0.01 0.00 0.00 -0.09 -0.01 0.00 0.00 8 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 0.01 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 0.01 0.00 0.00 0.02 0.33 0.24 0.00 12 7 0.00 0.00 -0.07 0.00 0.00 0.02 0.04 -0.40 0.00 10 11 12 A A A Frequencies -- 927.3416 927.6296 936.8629 Red. masses -- 1.4796 1.4800 1.4552 Frc consts -- 0.7497 0.7504 0.7525 IR Inten -- 0.0456 0.0555 236.1487 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.78 0.00 0.00 -0.10 0.00 0.00 0.48 2 1 0.00 0.00 -0.08 0.00 0.00 0.17 0.00 0.00 -0.27 3 1 0.00 0.00 -0.46 0.00 0.00 -0.63 0.00 0.00 0.49 4 1 0.00 0.00 0.18 0.00 0.00 -0.02 0.00 0.00 -0.28 5 1 0.00 0.00 -0.30 0.00 0.00 0.70 0.00 0.00 0.51 6 1 0.00 0.00 -0.11 0.00 0.00 -0.14 0.00 0.00 -0.28 7 5 0.00 0.00 0.07 0.00 0.00 -0.15 0.00 0.00 -0.10 8 5 0.00 0.00 0.10 0.00 0.00 0.14 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 0.02 0.00 0.00 -0.05 0.00 0.00 0.06 12 7 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.06 13 14 15 A A A Frequencies -- 944.2832 944.4998 944.9106 Red. masses -- 1.6695 1.6491 5.4297 Frc consts -- 0.8771 0.8668 2.8563 IR Inten -- 0.0035 0.0043 0.0001 Atom AN X Y Z X Y Z X Y Z 1 1 0.29 0.30 0.00 0.15 0.57 0.00 0.32 -0.19 0.00 2 1 -0.20 0.26 0.00 -0.06 -0.07 0.00 0.05 -0.07 0.00 3 1 -0.29 -0.13 0.00 0.64 0.00 0.00 0.09 0.44 0.00 4 1 0.14 0.13 0.00 0.06 0.27 0.00 -0.04 0.00 0.00 5 1 -0.45 0.54 0.00 -0.07 -0.11 0.00 -0.23 -0.39 0.00 6 1 -0.13 -0.10 0.00 0.29 -0.01 0.00 0.06 0.01 0.00 7 5 -0.10 0.06 0.00 -0.09 -0.08 0.00 -0.30 -0.26 0.00 8 5 -0.04 -0.09 0.00 0.11 -0.06 0.00 -0.02 0.41 0.00 9 5 0.15 0.00 0.00 -0.04 0.12 0.00 0.32 -0.15 0.00 10 7 0.08 0.00 0.00 -0.03 0.06 0.00 -0.01 0.00 0.00 11 7 -0.03 0.03 0.00 -0.07 -0.05 0.00 0.00 -0.02 0.00 12 7 -0.01 -0.08 0.00 0.05 -0.03 0.00 0.01 0.03 0.00 16 17 18 A A A Frequencies -- 1051.8239 1080.6429 1080.6771 Red. masses -- 1.0306 1.2600 1.2603 Frc consts -- 0.6718 0.8669 0.8672 IR Inten -- 0.0000 0.1946 0.2001 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 -0.45 0.00 0.00 -0.12 0.00 -0.21 -0.46 0.00 2 1 -0.18 0.24 0.00 -0.34 0.48 0.00 -0.14 0.13 0.00 3 1 0.49 0.05 0.00 0.38 0.01 0.00 -0.35 -0.08 0.00 4 1 -0.12 -0.27 0.00 0.09 0.11 0.00 0.23 0.56 0.00 5 1 -0.29 0.39 0.00 0.31 -0.39 0.00 0.05 -0.15 0.00 6 1 0.30 0.03 0.00 -0.45 -0.07 0.00 0.42 0.02 0.00 7 5 0.00 -0.01 0.00 0.03 -0.01 0.00 -0.04 -0.04 0.00 8 5 -0.01 0.00 0.00 0.02 -0.03 0.00 -0.01 -0.04 0.00 9 5 0.00 0.01 0.00 0.04 -0.03 0.00 -0.02 -0.02 0.00 10 7 -0.01 -0.02 0.00 0.04 0.01 0.00 0.03 0.09 0.00 11 7 -0.01 0.02 0.00 -0.05 0.08 0.00 -0.04 0.00 0.00 12 7 0.02 0.00 0.00 -0.07 -0.03 0.00 0.07 -0.02 0.00 19 20 21 A A A Frequencies -- 1245.1381 1314.1741 1399.9423 Red. masses -- 4.3302 1.4695 1.9482 Frc consts -- 3.9554 1.4953 2.2496 IR Inten -- 0.0001 0.0001 11.0569 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 -0.26 0.00 0.10 0.22 0.00 -0.05 -0.31 0.00 2 1 0.23 -0.31 0.00 -0.30 0.41 0.00 0.34 -0.49 0.00 3 1 0.28 0.03 0.00 -0.24 -0.03 0.00 0.17 -0.08 0.00 4 1 0.15 0.35 0.00 -0.21 -0.47 0.00 -0.10 -0.39 0.00 5 1 -0.17 0.23 0.00 0.14 -0.20 0.00 0.26 -0.38 0.00 6 1 -0.38 -0.04 0.00 0.51 0.06 0.00 0.21 -0.06 0.00 7 5 0.17 -0.23 0.00 0.01 -0.01 0.00 -0.13 0.15 0.00 8 5 -0.29 -0.03 0.00 -0.01 0.00 0.00 -0.06 -0.08 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 0.09 -0.12 0.00 0.06 -0.09 0.00 -0.05 0.05 0.00 12 7 -0.15 -0.02 0.00 -0.11 -0.01 0.00 -0.02 -0.08 0.00 22 23 24 A A A Frequencies -- 1400.2290 1492.0093 1492.2734 Red. masses -- 1.9486 4.2206 4.2256 Frc consts -- 2.2510 5.5356 5.5442 IR Inten -- 11.1409 493.7991 493.7302 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 -0.30 0.00 0.18 -0.09 0.00 -0.10 -0.22 0.00 2 1 -0.14 0.03 0.00 0.27 -0.44 0.00 -0.25 0.21 0.00 3 1 -0.43 -0.08 0.00 -0.21 -0.12 0.00 -0.13 0.16 0.00 4 1 -0.24 -0.40 0.00 -0.08 0.05 0.00 0.25 0.56 0.00 5 1 -0.13 0.01 0.00 -0.04 0.23 0.00 0.21 -0.01 0.00 6 1 -0.57 -0.09 0.00 0.53 0.10 0.00 0.29 -0.05 0.00 7 5 -0.04 -0.07 0.00 0.21 -0.13 0.00 0.03 0.20 0.00 8 5 0.19 0.00 0.00 0.24 -0.05 0.00 0.11 0.16 0.00 9 5 0.02 0.16 0.00 0.16 -0.06 0.00 0.10 0.24 0.00 10 7 -0.03 0.07 0.00 -0.09 0.03 0.00 -0.11 -0.26 0.00 11 7 -0.06 -0.06 0.00 -0.18 0.16 0.00 0.02 -0.17 0.00 12 7 0.07 -0.02 0.00 -0.25 0.02 0.00 -0.12 -0.10 0.00 25 26 27 A A A Frequencies -- 2640.8803 2641.1442 2650.9328 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5147 4.5156 4.5583 IR Inten -- 283.4819 283.5511 0.0910 Atom AN X Y Z X Y Z X Y Z 1 1 0.32 -0.14 0.00 -0.66 0.29 0.00 0.53 -0.23 0.00 2 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 3 1 -0.05 0.43 0.00 -0.07 0.68 0.00 -0.06 0.58 0.00 4 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 5 1 0.66 0.49 0.00 -0.04 -0.03 0.00 -0.45 -0.33 0.00 6 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 7 5 -0.06 -0.05 0.00 0.00 0.00 0.00 0.04 0.03 0.00 8 5 0.01 -0.04 0.00 0.01 -0.06 0.00 0.01 -0.06 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 -- 3641.5279 3643.2120 3643.5935 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4131 8.4156 8.4174 IR Inten -- 0.6090 39.7041 39.1350 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 -0.38 -0.28 0.00 0.04 0.03 0.00 0.71 0.52 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.56 -0.24 0.00 -0.64 0.28 0.00 0.33 -0.15 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.07 0.63 0.00 -0.08 0.70 0.00 -0.03 0.30 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 0.03 0.02 0.00 0.00 0.00 0.00 -0.05 -0.04 0.00 12 7 0.01 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.02 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 -- 342.52824 342.58558 685.11383 X 1.00000 -0.00154 0.00000 Y 0.00154 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25287 0.25282 0.12642 Rotational constants (GHZ): 5.26888 5.26800 2.63422 Zero-point vibrational energy 245799.4 (Joules/Mol) 58.74746 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.57 416.81 581.51 755.43 755.58 (Kelvin) 1021.65 1022.58 1054.02 1243.71 1334.24 1334.65 1347.94 1358.61 1358.92 1359.51 1513.34 1554.80 1554.85 1791.47 1890.80 2014.20 2014.61 2146.67 2147.05 3799.63 3800.01 3814.10 5239.34 5241.76 5242.31 Zero-point correction= 0.093620 (Hartree/Particle) Thermal correction to Energy= 0.098831 Thermal correction to Enthalpy= 0.099776 Thermal correction to Gibbs Free Energy= 0.065493 Sum of electronic and zero-point Energies= -242.590968 Sum of electronic and thermal Energies= -242.585756 Sum of electronic and thermal Enthalpies= -242.584812 Sum of electronic and thermal Free Energies= -242.619095 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.018 20.446 72.154 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 25.889 Vibrational 60.240 14.484 7.172 Vibration 1 0.685 1.694 1.481 Vibration 2 0.686 1.693 1.476 Vibration 3 0.769 1.461 0.947 Vibration 4 0.880 1.195 0.598 Vibration 5 0.880 1.194 0.598 Q Log10(Q) Ln(Q) Total Bot 0.750505D-30 -30.124646 -69.364562 Total V=0 0.865938D+13 12.937487 29.789665 Vib (Bot) 0.257653D-42 -42.588966 -98.064717 Vib (Bot) 1 0.662497D+00 -0.178816 -0.411739 Vib (Bot) 2 0.660231D+00 -0.180304 -0.415166 Vib (Bot) 3 0.439647D+00 -0.356896 -0.821782 Vib (Bot) 4 0.306002D+00 -0.514276 -1.184164 Vib (Bot) 5 0.305911D+00 -0.514404 -1.184460 Vib (V=0) 0.297281D+01 0.473168 1.089509 Vib (V=0) 1 0.133000D+01 0.123852 0.285180 Vib (V=0) 2 0.132819D+01 0.123261 0.283820 Vib (V=0) 3 0.116580D+01 0.066624 0.153408 Vib (V=0) 4 0.108621D+01 0.035912 0.082691 Vib (V=0) 5 0.108616D+01 0.035893 0.082647 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.101499D+06 5.006461 11.527801 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000083676 0.000039421 0.000000134 2 1 0.000024742 0.000010515 -0.000002071 3 1 0.000005446 -0.000093323 -0.000000585 4 1 -0.000017047 0.000019019 -0.000000871 5 1 0.000070279 0.000052283 0.000000704 6 1 0.000007101 -0.000017170 0.000000583 7 5 -0.000192658 -0.000172333 -0.000000429 8 5 -0.000007219 0.000170137 -0.000002409 9 5 0.000152238 -0.000079693 -0.000001378 10 7 0.000005433 0.000014221 0.000002370 11 7 -0.000021685 0.000021512 0.000006474 12 7 0.000057045 0.000035410 -0.000002524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192658 RMS 0.000066201 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 0.00862 0.01375 0.02656 0.03929 Eigenvalues --- 0.03930 0.04350 0.04714 0.04718 0.05459 Eigenvalues --- 0.05461 0.08139 0.08142 0.13846 0.16556 Eigenvalues --- 0.16585 0.17008 0.17468 0.22386 0.32877 Eigenvalues --- 0.32882 0.59991 0.60004 0.71554 0.74204 Eigenvalues --- 0.99784 0.99819 1.15106 1.15144 1.15380 Angle between quadratic step and forces= 47.05 degrees. Linear search not attempted -- first point. TrRot= -0.000006 -0.000003 0.000012 -0.000002 0.000002 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.58224 -0.00008 0.00000 -0.00021 -0.00021 -4.58246 Y1 2.00098 0.00004 0.00000 0.00004 0.00005 2.00104 Z1 0.00004 0.00000 0.00000 -0.00003 -0.00001 0.00003 X2 -3.67928 0.00002 0.00000 0.00024 0.00023 -3.67906 Y2 -2.71355 0.00001 0.00000 0.00000 0.00001 -2.71353 Z2 0.00005 0.00000 0.00000 -0.00001 0.00001 0.00006 X3 0.55819 0.00001 0.00000 -0.00007 -0.00009 0.55810 Y3 -4.96855 -0.00009 0.00000 -0.00024 -0.00025 -4.96880 Z3 0.00021 0.00000 0.00000 -0.00016 -0.00015 0.00005 X4 4.18967 -0.00002 0.00000 0.00009 0.00008 4.18975 Y4 -1.82966 0.00002 0.00000 0.00035 0.00033 -1.82932 Z4 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 X5 4.02395 0.00007 0.00000 -0.00010 -0.00009 4.02386 Y5 2.96795 0.00005 0.00000 -0.00009 -0.00011 2.96785 Z5 -0.00010 0.00000 0.00000 0.00008 0.00008 -0.00002 X6 -0.51041 0.00001 0.00000 0.00021 0.00022 -0.51018 Y6 4.54289 -0.00002 0.00000 0.00005 0.00005 4.54294 Z6 0.00004 0.00000 0.00000 -0.00006 -0.00005 -0.00001 X7 2.20679 -0.00019 0.00000 -0.00041 -0.00041 2.20638 Y7 1.62746 -0.00017 0.00000 -0.00034 -0.00035 1.62711 Z7 -0.00003 0.00000 0.00000 0.00002 0.00003 0.00000 X8 0.30609 -0.00001 0.00000 0.00004 0.00002 0.30612 Y8 -2.72458 0.00017 0.00000 0.00016 0.00016 -2.72442 Z8 0.00005 0.00000 0.00000 -0.00002 -0.00001 0.00004 X9 -2.51287 0.00015 0.00000 0.00018 0.00018 -2.51269 Y9 1.09729 -0.00008 0.00000 -0.00003 -0.00002 1.09726 Z9 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 X10 2.44109 0.00001 0.00000 -0.00002 -0.00003 2.44107 Y10 -1.06590 0.00001 0.00000 -0.00005 -0.00006 -1.06597 Z10 -0.00002 0.00000 0.00000 0.00003 0.00004 0.00002 X11 -2.14367 -0.00002 0.00000 0.00009 0.00008 -2.14359 Y11 -1.58094 0.00002 0.00000 0.00010 0.00011 -1.58083 Z11 -0.00009 0.00001 0.00000 0.00011 0.00013 0.00004 X12 -0.29741 0.00006 0.00000 0.00002 0.00002 -0.29738 Y12 2.64671 0.00004 0.00000 0.00008 0.00008 2.64679 Z12 0.00005 0.00000 0.00000 -0.00006 -0.00005 0.00000 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.000409 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-1.215340D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-146|Freq|RB3LYP|6-31G(d,p)|B3H6N3|MFC16|03- May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity|| Borazine freq||0,1|H,-2.424818,1.058874,0.000021|H,-1.946993,-1.435947 ,0.000025|H,0.295381,-2.629246,0.000109|H,2.217076,-0.968213,0.000023| H,2.129384,1.570572,-0.000053|H,-0.270095,2.403996,0.000021|B,1.167781 ,0.861215,-0.000015|B,0.161978,-1.441785,0.000026|B,-1.329756,0.580659 ,0.000004|N,1.29177,-0.564051,-0.000013|N,-1.134383,-0.836595,-0.00004 7|N,-0.15738,1.400577,0.000028||Version=EM64W-G09RevD.01|State=1-A|HF= -242.6845876|RMSD=6.524e-009|RMSF=6.620e-005|ZeroPoint=0.09362|Thermal =0.0988314|Dipole=0.0000657,0.0000523,0.0000547|DipoleDeriv=-0.3262763 ,0.0854012,0.000003,0.0854091,-0.1679437,0.0000021,0.0000003,-0.000003 3,-0.1248899,0.1465617,-0.0261504,0.0000051,-0.0261558,0.162732,0.0000 043,0.0000243,0.0000214,0.2573689,-0.1335692,0.0258046,0.0000002,0.025 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YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 0 hours 1 minutes 40.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 16:48:50 2018.