Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1732. 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. 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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=H:\Inorganic Com Lab (Yr2)\AL_Borazine_Freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------- Borazine Freq ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 2.09511 -1.20962 0. H 0. -2.6459 0. H -2.09511 -1.20962 0. H -2.29142 1.32295 0. H 0. 2.41923 0. H 2.29142 1.32295 0. B 1.25658 0.72548 0. B -1.25658 0.72548 0. B 0. -1.45097 0. N 0. 1.40948 0. N -1.22065 -0.70474 0. N 1.22065 -0.70474 0. 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 2.095114 -1.209615 0.000000 2 1 0 0.000000 -2.645902 0.000000 3 1 0 -2.095114 -1.209615 0.000000 4 1 0 -2.291418 1.322951 0.000000 5 1 0 0.000000 2.419229 0.000000 6 1 0 2.291418 1.322951 0.000000 7 5 0 1.256575 0.725484 0.000000 8 5 0 -1.256575 0.725484 0.000000 9 5 0 0.000000 -1.450968 0.000000 10 7 0 0.000000 1.409484 0.000000 11 7 0 -1.220649 -0.704742 0.000000 12 7 0 1.220649 -0.704742 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540162 0.000000 3 H 4.190228 2.540162 0.000000 4 H 5.065131 4.582837 2.540163 0.000000 5 H 4.190228 5.065131 4.190228 2.540162 0.000000 6 H 2.540163 4.582837 5.065131 4.582836 2.540162 7 B 2.108970 3.597947 3.870197 3.597947 2.108970 8 B 3.870197 3.597947 2.108970 1.194934 2.108970 9 B 2.108970 1.194934 2.108970 3.597947 3.870197 10 N 3.353980 4.055386 3.353980 2.293051 1.009745 11 N 3.353980 2.293052 1.009745 2.293051 3.353980 12 N 1.009745 2.293052 3.353980 4.055386 3.353980 6 7 8 9 10 6 H 0.000000 7 B 1.194934 0.000000 8 B 3.597947 2.513150 0.000000 9 B 3.597947 2.513150 2.513150 0.000000 10 N 2.293051 1.430677 1.430677 2.860452 0.000000 11 N 4.055386 2.860452 1.430677 1.430677 2.441298 12 N 2.293051 1.430677 2.860452 1.430677 2.441298 11 12 11 N 0.000000 12 N 2.441298 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.095114 -1.209615 0.000000 2 1 0 0.000000 -2.645902 0.000000 3 1 0 -2.095114 -1.209615 0.000000 4 1 0 -2.291418 1.322951 0.000000 5 1 0 0.000000 2.419229 0.000000 6 1 0 2.291418 1.322951 0.000000 7 5 0 1.256575 0.725484 0.000000 8 5 0 -1.256575 0.725484 0.000000 9 5 0 0.000000 -1.450968 0.000000 10 7 0 0.000000 1.409484 0.000000 11 7 0 -1.220649 -0.704742 0.000000 12 7 0 1.220649 -0.704742 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2683848 5.2683848 2.6341924 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7424100254 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+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= 5.87D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 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. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A2") (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E") (E") (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=33473238. 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) = -242.684581819 A.U. after 11 cycles NFock= 11 Conv=0.43D-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 symmetry-blocked form, NReq=33413847. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.39D-14 6.67D-09 XBig12= 4.71D+01 3.45D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.39D-14 6.67D-09 XBig12= 5.68D+00 6.81D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 1.27D-01 8.18D-02. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 2.87D-03 1.19D-02. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 3.03D-05 9.27D-04. 15 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 1.10D-07 4.69D-05. 10 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 1.79D-10 2.29D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 3.54D-13 1.00D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 103 with 15 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 (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55131 Alpha occ. eigenvalues -- -0.52454 -0.52454 -0.43400 -0.43400 -0.43197 Alpha occ. eigenvalues -- -0.38649 -0.36129 -0.31995 -0.31995 -0.27590 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08953 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12497 0.16904 0.19643 0.19643 0.24252 Alpha virt. eigenvalues -- 0.27182 0.27182 0.28709 0.34562 0.34562 Alpha virt. eigenvalues -- 0.42110 0.45497 0.45497 0.47913 0.47913 Alpha virt. eigenvalues -- 0.50084 0.55303 0.55303 0.63677 0.67009 Alpha virt. eigenvalues -- 0.76392 0.76392 0.79019 0.79019 0.83802 Alpha virt. eigenvalues -- 0.83802 0.87428 0.88028 0.88499 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07220 1.07220 1.09347 Alpha virt. eigenvalues -- 1.11083 1.12903 1.20958 1.20958 1.24711 Alpha virt. eigenvalues -- 1.24711 1.30855 1.30855 1.31037 1.42169 Alpha virt. eigenvalues -- 1.42169 1.49852 1.66268 1.74471 1.74471 Alpha virt. eigenvalues -- 1.80264 1.80264 1.84795 1.84795 1.91398 Alpha virt. eigenvalues -- 1.93277 1.93277 1.98908 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29922 2.32516 2.33069 2.33069 2.34732 Alpha virt. eigenvalues -- 2.34732 2.35656 2.37693 2.37693 2.44112 Alpha virt. eigenvalues -- 2.47243 2.49616 2.49616 2.59835 2.59835 Alpha virt. eigenvalues -- 2.71118 2.71118 2.73525 2.90052 2.90052 Alpha virt. eigenvalues -- 2.90129 3.11326 3.14820 3.14820 3.15236 Alpha virt. eigenvalues -- 3.44217 3.44217 3.56572 3.62912 3.62912 Alpha virt. eigenvalues -- 4.02028 4.16618 4.16618 4.31303 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A1')--O (A1')--O (E')--O Eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74680 -6.74679 1 1 H 1S -0.00015 -0.00009 0.00014 -0.00023 0.00002 2 2S 0.00027 0.00016 -0.00033 0.00026 0.00040 3 3PX -0.00007 -0.00004 0.00003 -0.00021 -0.00004 4 3PY 0.00004 0.00002 -0.00002 0.00012 0.00034 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00000 -0.00001 0.00001 -0.00061 0.00000 7 2S 0.00000 0.00000 0.00006 0.00411 0.00000 8 3PX 0.00001 0.00000 0.00000 0.00000 0.00009 9 3PY 0.00000 0.00001 -0.00002 -0.00002 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00015 -0.00009 0.00014 -0.00023 -0.00002 12 2S -0.00027 0.00016 -0.00033 0.00026 -0.00040 13 3PX -0.00007 0.00004 -0.00003 0.00021 -0.00004 14 3PY -0.00004 0.00002 -0.00002 0.00012 -0.00034 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00001 0.00000 0.00001 -0.00061 0.00051 17 2S 0.00000 0.00000 0.00006 0.00411 0.00031 18 3PX -0.00001 -0.00001 -0.00002 -0.00001 -0.00010 19 3PY 0.00001 0.00000 0.00001 0.00001 0.00011 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00017 0.00014 -0.00023 0.00000 22 2S 0.00000 -0.00031 -0.00033 0.00026 0.00000 23 3PX 0.00001 0.00000 0.00000 0.00000 0.00056 24 3PY 0.00000 0.00009 0.00004 -0.00024 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00001 0.00000 0.00001 -0.00061 -0.00051 27 2S 0.00000 0.00000 0.00006 0.00411 -0.00031 28 3PX -0.00001 0.00001 0.00002 0.00001 -0.00010 29 3PY -0.00001 0.00000 0.00001 0.00001 -0.00011 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00001 0.57325 0.70198 32 2S -0.00010 0.00006 0.00022 0.03277 0.03997 33 2PX 0.00001 -0.00028 -0.00025 -0.00139 -0.00105 34 2PY 0.00028 0.00032 -0.00015 -0.00080 -0.00054 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00041 -0.00024 -0.00054 -0.00460 -0.00844 37 3PX -0.00002 0.00022 0.00007 -0.00490 0.00198 38 3PY -0.00022 -0.00023 0.00004 -0.00283 0.00169 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00002 0.00019 0.00011 -0.00456 -0.00672 41 4YY -0.00021 -0.00008 0.00021 -0.00478 -0.00603 42 4ZZ 0.00004 -0.00002 -0.00006 -0.00588 -0.00726 43 4XY 0.00000 -0.00013 -0.00009 0.00022 -0.00025 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 0.57325 -0.70198 47 2S 0.00010 0.00006 0.00022 0.03277 -0.03997 48 2PX 0.00001 0.00028 0.00025 0.00139 -0.00105 49 2PY -0.00028 0.00032 -0.00015 -0.00080 0.00054 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00041 -0.00024 -0.00054 -0.00460 0.00844 52 3PX -0.00002 -0.00022 -0.00007 0.00490 0.00198 53 3PY 0.00022 -0.00023 0.00004 -0.00283 -0.00169 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00002 0.00019 0.00011 -0.00456 0.00672 56 4YY 0.00021 -0.00008 0.00021 -0.00478 0.00603 57 4ZZ -0.00004 -0.00002 -0.00006 -0.00588 0.00726 58 4XY 0.00000 0.00013 0.00009 -0.00022 -0.00025 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S 0.00000 0.00000 0.00001 0.57325 0.00000 62 2S 0.00000 -0.00012 0.00022 0.03277 0.00000 63 2PX -0.00048 0.00000 0.00000 0.00000 -0.00011 64 2PY 0.00000 -0.00017 0.00029 0.00160 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00048 -0.00054 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0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 108 2PX 0.00000 -0.00003 -0.00011 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 111 3S 0.00001 -0.00031 -0.00124 0.00000 0.00000 112 3PX 0.00005 -0.00111 -0.00198 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.00038 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00092 115 4XX 0.00000 0.00001 0.00005 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 96 97 98 99 100 96 3S 0.41249 97 3PX 0.00000 0.09581 98 3PY 0.00000 0.00000 0.09665 99 3PZ 0.00000 0.00000 0.00000 0.32853 100 4XX -0.00317 0.00000 0.00000 0.00000 0.00058 101 4YY -0.00348 0.00000 0.00000 0.00000 -0.00001 102 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00005 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00005 0.00000 0.00000 0.00000 107 2S -0.00031 -0.00111 0.00000 0.00000 0.00001 108 2PX -0.00124 -0.00198 0.00000 0.00000 0.00005 109 2PY 0.00000 0.00000 0.00038 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00092 0.00000 111 3S -0.00109 -0.00396 0.00000 0.00000 0.00031 112 3PX -0.00396 -0.00414 0.00000 0.00000 0.00055 113 3PY 0.00000 0.00000 0.00207 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00674 0.00000 115 4XX 0.00031 0.00055 0.00000 0.00000 0.00000 116 4YY -0.00005 -0.00009 0.00000 0.00000 0.00000 117 4ZZ -0.00001 -0.00004 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 -0.00003 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00012 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 4YY 0.00049 102 4ZZ 0.00010 0.00060 103 4XY 0.00000 0.00000 0.00065 104 4XZ 0.00000 0.00000 0.00000 0.00007 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00005 -0.00001 0.00000 0.00000 0.00000 112 3PX -0.00009 -0.00004 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00012 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 106 107 108 109 110 106 12 N 1S 2.06025 107 2S -0.02568 0.38289 108 2PX 0.00000 0.00000 0.50629 109 2PY 0.00000 0.00000 0.00000 0.53798 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.57227 111 3S -0.03114 0.30357 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.11308 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.11647 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.22455 115 4XX -0.00074 -0.00332 0.00000 0.00000 0.00000 116 4YY -0.00076 -0.00306 0.00000 0.00000 0.00000 117 4ZZ -0.00055 -0.00793 0.00000 0.00000 0.00000 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 111 112 113 114 115 111 3S 0.41249 112 3PX 0.00000 0.09581 113 3PY 0.00000 0.00000 0.09665 114 3PZ 0.00000 0.00000 0.00000 0.32853 115 4XX -0.00317 0.00000 0.00000 0.00000 0.00058 116 4YY -0.00348 0.00000 0.00000 0.00000 -0.00001 117 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00005 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 0.00049 117 4ZZ 0.00010 0.00060 118 4XY 0.00000 0.00000 0.00065 119 4XZ 0.00000 0.00000 0.00000 0.00007 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 Gross orbital populations: 1 1 1 H 1S 0.52086 2 2S 0.20148 3 3PX 0.01221 4 3PY 0.00807 5 3PZ 0.00700 6 2 H 1S 0.52875 7 2S 0.55189 8 3PX 0.00042 9 3PY 0.00513 10 3PZ 0.00052 11 3 H 1S 0.52086 12 2S 0.20148 13 3PX 0.01221 14 3PY 0.00807 15 3PZ 0.00700 16 4 H 1S 0.52875 17 2S 0.55189 18 3PX 0.00395 19 3PY 0.00160 20 3PZ 0.00052 21 5 H 1S 0.52086 22 2S 0.20148 23 3PX 0.00600 24 3PY 0.01428 25 3PZ 0.00700 26 6 H 1S 0.52875 27 2S 0.55189 28 3PX 0.00395 29 3PY 0.00160 30 3PZ 0.00052 31 7 B 1S 1.99177 32 2S 0.54678 33 2PX 0.63447 34 2PY 0.61130 35 2PZ 0.25163 36 3S 0.24549 37 3PX 0.09912 38 3PY 0.05926 39 3PZ 0.16726 40 4XX 0.02597 41 4YY 0.02927 42 4ZZ -0.02133 43 4XY 0.02978 44 4XZ 0.00820 45 4YZ 0.01361 46 8 B 1S 1.99177 47 2S 0.54678 48 2PX 0.63447 49 2PY 0.61130 50 2PZ 0.25163 51 3S 0.24549 52 3PX 0.09912 53 3PY 0.05926 54 3PZ 0.16726 55 4XX 0.02597 56 4YY 0.02927 57 4ZZ -0.02133 58 4XY 0.02978 59 4XZ 0.00820 60 4YZ 0.01361 61 9 B 1S 1.99177 62 2S 0.54678 63 2PX 0.59972 64 2PY 0.64605 65 2PZ 0.25163 66 3S 0.24549 67 3PX 0.03932 68 3PY 0.11905 69 3PZ 0.16726 70 4XX 0.02927 71 4YY 0.02267 72 4ZZ -0.02133 73 4XY 0.03307 74 4XZ 0.01631 75 4YZ 0.00549 76 10 N 1S 1.99164 77 2S 0.77181 78 2PX 0.88743 79 2PY 0.80676 80 2PZ 0.86380 81 3S 0.79865 82 3PX 0.33531 83 3PY 0.35006 84 3PZ 0.68628 85 4XX -0.00295 86 4YY -0.00372 87 4ZZ -0.01870 88 4XY 0.00303 89 4XZ 0.00113 90 4YZ 0.00056 91 11 N 1S 1.99164 92 2S 0.77181 93 2PX 0.82692 94 2PY 0.86726 95 2PZ 0.86380 96 3S 0.79865 97 3PX 0.34637 98 3PY 0.33900 99 3PZ 0.68628 100 4XX -0.00543 101 4YY -0.00505 102 4ZZ -0.01870 103 4XY 0.00683 104 4XZ 0.00070 105 4YZ 0.00099 106 12 N 1S 1.99164 107 2S 0.77181 108 2PX 0.82692 109 2PY 0.86726 110 2PZ 0.86380 111 3S 0.79865 112 3PX 0.34637 113 3PY 0.33900 114 3PZ 0.68628 115 4XX -0.00543 116 4YY -0.00505 117 4ZZ -0.01870 118 4XY 0.00683 119 4XZ 0.00070 120 4YZ 0.00099 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455293 -0.003444 -0.000107 0.000008 -0.000107 -0.003444 2 H -0.003444 0.779576 -0.003444 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003444 0.455293 -0.003444 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003444 0.779576 -0.003444 -0.000098 5 H -0.000107 0.000008 -0.000107 -0.003444 0.455293 -0.003444 6 H -0.003444 -0.000098 0.000008 -0.000098 -0.003444 0.779576 7 B -0.030039 0.002906 0.000832 0.002906 -0.030039 0.383119 8 B 0.000832 0.002906 -0.030039 0.383119 -0.030039 0.002906 9 B -0.030039 0.383119 -0.030039 0.002906 0.000832 0.002906 10 N 0.002242 -0.000062 0.002242 -0.037326 0.356181 -0.037326 11 N 0.002242 -0.037326 0.356181 -0.037326 0.002242 -0.000062 12 N 0.356181 -0.037326 0.002242 -0.000062 0.002242 -0.037326 7 8 9 10 11 12 1 H -0.030039 0.000832 -0.030039 0.002242 0.002242 0.356181 2 H 0.002906 0.002906 0.383119 -0.000062 -0.037326 -0.037326 3 H 0.000832 -0.030039 -0.030039 0.002242 0.356181 0.002242 4 H 0.002906 0.383119 0.002906 -0.037326 -0.037326 -0.000062 5 H -0.030039 -0.030039 0.000832 0.356181 0.002242 0.002242 6 H 0.383119 0.002906 0.002906 -0.037326 -0.000062 -0.037326 7 B 3.477648 -0.009038 -0.009038 0.460178 -0.017041 0.460178 8 B -0.009038 3.477648 -0.009038 0.460178 0.460178 -0.017041 9 B -0.009038 -0.009038 3.477648 -0.017041 0.460178 0.460178 10 N 0.460178 0.460178 -0.017041 6.335099 -0.026637 -0.026637 11 N -0.017041 0.460178 0.460178 -0.026637 6.335099 -0.026637 12 N 0.460178 -0.017041 0.460178 -0.026637 -0.026637 6.335099 Mulliken charges: 1 1 H 0.250384 2 H -0.086718 3 H 0.250384 4 H -0.086718 5 H 0.250384 6 H -0.086718 7 B 0.307427 8 B 0.307427 9 B 0.307427 10 N -0.471092 11 N -0.471092 12 N -0.471092 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220708 8 B 0.220708 9 B 0.220708 10 N -0.220708 11 N -0.220708 12 N -0.220708 APT charges: 1 1 H 0.188876 2 H -0.206390 3 H 0.188876 4 H -0.206396 5 H 0.188885 6 H -0.206396 7 B 0.838012 8 B 0.838012 9 B 0.838005 10 N -0.820552 11 N -0.820506 12 N -0.820506 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 7 B 0.631615 8 B 0.631615 9 B 0.631614 10 N -0.631667 11 N -0.631630 12 N -0.631630 Electronic spatial extent (au): = 476.2649 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2434 YY= -33.2434 ZZ= -36.8214 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1927 YY= 1.1927 ZZ= -2.3854 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3915 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3915 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8734 YYYY= -303.8734 ZZZZ= -36.6049 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2911 XXZZ= -61.7558 YYZZ= -61.7558 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977424100254D+02 E-N=-9.594871723953D+02 KE= 2.403795693878D+02 Symmetry A1 KE= 1.512549434459D+02 Symmetry A2 KE= 2.950884688209D+00 Symmetry B1 KE= 8.093657404908D+01 Symmetry B2 KE= 5.237167204603D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -14.315463 21.954831 2 (E')--O -14.315463 21.954831 3 (A1')--O -14.315460 21.954764 4 (A1')--O -6.746800 10.796650 5 (E')--O -6.746792 10.794926 6 (E')--O -6.746792 10.794926 7 (A1')--O -0.888509 1.824988 8 (E')--O -0.835118 1.979199 9 (E')--O -0.835118 1.979199 10 (A1')--O -0.551311 1.276477 11 (E')--O -0.524543 1.473054 12 (E')--O -0.524543 1.473054 13 (E')--O -0.433996 1.481264 14 (E')--O -0.433996 1.481264 15 (A2')--O -0.431972 1.596564 16 (A1')--O -0.386488 0.902870 17 (A2")--O -0.361291 1.143141 18 (E')--O -0.319946 1.188448 19 (E')--O -0.319946 1.188448 20 (E")--O -0.275902 1.475442 21 (E")--O -0.275902 1.475442 22 (E")--V 0.024219 1.052962 23 (E")--V 0.024219 1.052962 24 (A1')--V 0.089529 1.039924 25 (E')--V 0.118241 1.085616 26 (E')--V 0.118241 1.085616 27 (A2")--V 0.124974 1.392545 28 (A1')--V 0.169045 1.092049 29 (E')--V 0.196427 1.111773 30 (E')--V 0.196427 1.111773 31 (A2')--V 0.242519 0.752736 32 (E')--V 0.271822 1.069775 33 (E')--V 0.271822 1.069775 34 (A1')--V 0.287089 1.027263 35 (E')--V 0.345620 1.607878 36 (E')--V 0.345620 1.607878 37 (A2")--V 0.421097 1.588634 38 (E')--V 0.454973 1.253655 39 (E')--V 0.454973 1.253655 40 (E")--V 0.479129 1.517015 41 (E")--V 0.479129 1.517015 42 (A1')--V 0.500844 1.391405 43 (E')--V 0.553028 2.133034 44 (E')--V 0.553028 2.133034 45 (A1')--V 0.636770 3.007505 46 (A2')--V 0.670094 2.913790 47 (E')--V 0.763922 2.073274 48 (E')--V 0.763922 2.073274 49 (E")--V 0.790192 2.857759 50 (E")--V 0.790192 2.857759 51 (E')--V 0.838022 2.552407 52 (E')--V 0.838022 2.552407 53 (A1')--V 0.874279 1.928367 54 (A2")--V 0.880280 2.876412 55 (A1')--V 0.884990 2.845179 56 (E')--V 0.889112 2.602055 57 (E')--V 0.889112 2.602055 58 (A2')--V 1.020903 2.261562 59 (E')--V 1.072198 2.407044 60 (E')--V 1.072198 2.407044 61 (A1")--V 1.093473 2.039151 62 (A1')--V 1.110834 2.632451 63 (A2")--V 1.129035 2.032561 64 (E")--V 1.209576 2.101112 65 (E")--V 1.209576 2.101112 66 (E')--V 1.247115 2.313099 67 (E')--V 1.247115 2.313099 68 (E")--V 1.308548 2.291375 69 (E")--V 1.308548 2.291375 70 (A1')--V 1.310370 2.176763 71 (E')--V 1.421693 2.745403 72 (E')--V 1.421693 2.745403 73 (A1')--V 1.498525 2.514552 74 (A2')--V 1.662678 3.325409 75 (E')--V 1.744708 3.159511 76 (E')--V 1.744708 3.159511 77 (E')--V 1.802643 3.023605 78 (E')--V 1.802643 3.023605 79 (E")--V 1.847949 2.817958 80 (E")--V 1.847949 2.817958 81 (A2")--V 1.913976 2.886395 82 (E')--V 1.932773 3.310352 83 (E')--V 1.932773 3.310352 84 (A1')--V 1.989079 3.270349 85 (E")--V 2.148710 3.311187 86 (E")--V 2.148710 3.311187 87 (A2')--V 2.299219 3.603813 88 (A2")--V 2.325159 3.124083 89 (E')--V 2.330694 3.547967 90 (E')--V 2.330694 3.547967 91 (E")--V 2.347315 3.141237 92 (E")--V 2.347315 3.141237 93 (A1')--V 2.356561 3.796368 94 (E')--V 2.376927 3.711594 95 (E')--V 2.376927 3.711594 96 (A2')--V 2.441120 3.419806 97 (A1")--V 2.472433 3.627336 98 (E')--V 2.496165 3.783996 99 (E')--V 2.496165 3.783996 100 (E")--V 2.598351 3.553887 101 (E")--V 2.598351 3.553887 102 (E')--V 2.711182 4.140360 103 (E')--V 2.711182 4.140360 104 (A2")--V 2.735247 3.729290 105 (E')--V 2.900520 4.501320 106 (E')--V 2.900520 4.501320 107 (A1')--V 2.901291 4.661265 108 (A2')--V 3.113259 4.563975 109 (E')--V 3.148203 4.609150 110 (E')--V 3.148203 4.609150 111 (A1')--V 3.152365 5.005711 112 (E')--V 3.442170 5.692338 113 (E')--V 3.442170 5.692338 114 (A1')--V 3.565725 6.696961 115 (E')--V 3.629117 7.638120 116 (E')--V 3.629117 7.638120 117 (A1')--V 4.020279 7.867224 118 (E')--V 4.166177 9.795194 119 (E')--V 4.166177 9.795194 120 (A1')--V 4.313026 8.870842 Total kinetic energy from orbitals= 2.403795693878D+02 Exact polarizability: 62.447 0.000 62.445 0.000 0.000 27.638 Approx polarizability: 84.828 0.000 84.828 0.000 0.000 40.288 ******************************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 0.16528 2 H 1 S Ryd( 2S) 0.00101 0.62900 3 H 1 px Ryd( 2p) 0.00049 2.94723 4 H 1 py Ryd( 2p) 0.00040 2.65617 5 H 1 pz Ryd( 2p) 0.00039 2.26810 6 H 2 S Val( 1S) 1.07585 0.01000 7 H 2 S Ryd( 2S) 0.00025 0.73748 8 H 2 px Ryd( 2p) 0.00001 2.39949 9 H 2 py Ryd( 2p) 0.00042 2.96325 10 H 2 pz Ryd( 2p) 0.00001 2.22599 11 H 3 S Val( 1S) 0.56573 0.16528 12 H 3 S Ryd( 2S) 0.00101 0.62900 13 H 3 px Ryd( 2p) 0.00049 2.94723 14 H 3 py Ryd( 2p) 0.00040 2.65617 15 H 3 pz Ryd( 2p) 0.00039 2.26810 16 H 4 S Val( 1S) 1.07585 0.01000 17 H 4 S Ryd( 2S) 0.00025 0.73748 18 H 4 px Ryd( 2p) 0.00032 2.82231 19 H 4 py Ryd( 2p) 0.00011 2.54043 20 H 4 pz Ryd( 2p) 0.00001 2.22599 21 H 5 S Val( 1S) 0.56573 0.16528 22 H 5 S Ryd( 2S) 0.00101 0.62900 23 H 5 px Ryd( 2p) 0.00035 2.51063 24 H 5 py Ryd( 2p) 0.00053 3.09277 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 0.73748 28 H 6 px Ryd( 2p) 0.00032 2.82231 29 H 6 py Ryd( 2p) 0.00011 2.54043 30 H 6 pz Ryd( 2p) 0.00001 2.22599 31 B 7 S Cor( 1S) 1.99917 -6.65184 32 B 7 S Val( 2S) 0.62940 0.07001 33 B 7 S Ryd( 3S) 0.00092 0.77018 34 B 7 S Ryd( 4S) 0.00018 3.14033 35 B 7 px Val( 2p) 0.68982 0.19762 36 B 7 px Ryd( 3p) 0.00365 0.57869 37 B 7 py Val( 2p) 0.54926 0.19360 38 B 7 py Ryd( 3p) 0.00446 0.49237 39 B 7 pz Val( 2p) 0.37016 0.01427 40 B 7 pz Ryd( 3p) 0.00048 0.44326 41 B 7 dxy Ryd( 3d) 0.00150 2.20026 42 B 7 dxz Ryd( 3d) 0.00072 1.52590 43 B 7 dyz Ryd( 3d) 0.00102 1.56178 44 B 7 dx2y2 Ryd( 3d) 0.00177 2.08651 45 B 7 dz2 Ryd( 3d) 0.00050 1.90434 46 B 8 S Cor( 1S) 1.99917 -6.65184 47 B 8 S Val( 2S) 0.62940 0.07001 48 B 8 S Ryd( 3S) 0.00092 0.77018 49 B 8 S Ryd( 4S) 0.00018 3.14033 50 B 8 px Val( 2p) 0.68982 0.19762 51 B 8 px Ryd( 3p) 0.00365 0.57869 52 B 8 py Val( 2p) 0.54926 0.19360 53 B 8 py Ryd( 3p) 0.00446 0.49237 54 B 8 pz Val( 2p) 0.37016 0.01427 55 B 8 pz Ryd( 3p) 0.00048 0.44326 56 B 8 dxy Ryd( 3d) 0.00150 2.20026 57 B 8 dxz Ryd( 3d) 0.00072 1.52590 58 B 8 dyz Ryd( 3d) 0.00102 1.56178 59 B 8 dx2y2 Ryd( 3d) 0.00177 2.08651 60 B 8 dz2 Ryd( 3d) 0.00050 1.90434 61 B 9 S Cor( 1S) 1.99917 -6.65184 62 B 9 S Val( 2S) 0.62940 0.07001 63 B 9 S Ryd( 3S) 0.00092 0.77018 64 B 9 S Ryd( 4S) 0.00018 3.14033 65 B 9 px Val( 2p) 0.47898 0.19159 66 B 9 px Ryd( 3p) 0.00486 0.44921 67 B 9 py Val( 2p) 0.76010 0.19963 68 B 9 py Ryd( 3p) 0.00325 0.62185 69 B 9 pz Val( 2p) 0.37016 0.01427 70 B 9 pz Ryd( 3p) 0.00048 0.44326 71 B 9 dxy Ryd( 3d) 0.00190 2.02963 72 B 9 dxz Ryd( 3d) 0.00117 1.57972 73 B 9 dyz Ryd( 3d) 0.00057 1.50796 74 B 9 dx2y2 Ryd( 3d) 0.00136 2.25714 75 B 9 dz2 Ryd( 3d) 0.00050 1.90434 76 N 10 S Cor( 1S) 1.99943 -14.13064 77 N 10 S Val( 2S) 1.38326 -0.58958 78 N 10 S Ryd( 3S) 0.00034 1.59056 79 N 10 S Ryd( 4S) 0.00002 3.78969 80 N 10 px Val( 2p) 1.60172 -0.28165 81 N 10 px Ryd( 3p) 0.00094 1.15452 82 N 10 py Val( 2p) 1.48618 -0.22333 83 N 10 py Ryd( 3p) 0.00238 1.28103 84 N 10 pz Val( 2p) 1.62705 -0.22312 85 N 10 pz Ryd( 3p) 0.00005 0.82007 86 N 10 dxy Ryd( 3d) 0.00014 2.54160 87 N 10 dxz Ryd( 3d) 0.00004 1.98330 88 N 10 dyz Ryd( 3d) 0.00007 1.94397 89 N 10 dx2y2 Ryd( 3d) 0.00039 2.73149 90 N 10 dz2 Ryd( 3d) 0.00040 2.36135 91 N 11 S Cor( 1S) 1.99943 -14.13064 92 N 11 S Val( 2S) 1.38326 -0.58958 93 N 11 S Ryd( 3S) 0.00034 1.59056 94 N 11 S Ryd( 4S) 0.00002 3.78969 95 N 11 px Val( 2p) 1.51507 -0.23791 96 N 11 px Ryd( 3p) 0.00202 1.24940 97 N 11 py Val( 2p) 1.57283 -0.26707 98 N 11 py Ryd( 3p) 0.00130 1.18615 99 N 11 pz Val( 2p) 1.62705 -0.22312 100 N 11 pz Ryd( 3p) 0.00005 0.82007 101 N 11 dxy Ryd( 3d) 0.00033 2.68402 102 N 11 dxz Ryd( 3d) 0.00006 1.95380 103 N 11 dyz Ryd( 3d) 0.00005 1.97347 104 N 11 dx2y2 Ryd( 3d) 0.00021 2.58907 105 N 11 dz2 Ryd( 3d) 0.00040 2.36135 106 N 12 S Cor( 1S) 1.99943 -14.13064 107 N 12 S Val( 2S) 1.38326 -0.58958 108 N 12 S Ryd( 3S) 0.00034 1.59056 109 N 12 S Ryd( 4S) 0.00002 3.78969 110 N 12 px Val( 2p) 1.51507 -0.23791 111 N 12 px Ryd( 3p) 0.00202 1.24940 112 N 12 py Val( 2p) 1.57283 -0.26707 113 N 12 py Ryd( 3p) 0.00130 1.18615 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) 0.00033 2.68402 117 N 12 dxz Ryd( 3d) 0.00006 1.95380 118 N 12 dyz Ryd( 3d) 0.00005 1.97347 119 N 12 dx2y2 Ryd( 3d) 0.00021 2.58907 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 0.43198 0.00000 0.56573 0.00228 0.56802 H 2 -0.07655 0.00000 1.07585 0.00069 1.07655 H 3 0.43198 0.00000 0.56573 0.00228 0.56802 H 4 -0.07655 0.00000 1.07585 0.00069 1.07655 H 5 0.43198 0.00000 0.56573 0.00228 0.56802 H 6 -0.07655 0.00000 1.07585 0.00069 1.07655 B 7 0.74698 1.99917 2.23865 0.01520 4.25302 B 8 0.74698 1.99917 2.23865 0.01520 4.25302 B 9 0.74698 1.99917 2.23865 0.01520 4.25302 N 10 -1.10241 1.99943 6.09821 0.00478 8.10241 N 11 -1.10241 1.99943 6.09821 0.00478 8.10241 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( 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) 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 40.69827 1.30173 6 12 0 3 3 3 0.03 2(2) 1.90 40.69827 1.30173 6 12 0 3 3 3 0.03 3(1) 1.80 41.27973 0.72027 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28394 ( 97.613% of 30) ================== ============================ Total Lewis 41.27973 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67701 ( 1.612% of 42) Rydberg non-Lewis 0.04325 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72027 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98495) BD ( 1) H 1 - N 12 ( 28.08%) 0.5299* H 1 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 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 0.7606 0.0113 -0.4391 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 2. (1.98670) BD ( 1) H 2 - B 9 ( 54.03%) 0.7351* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 0.0000 ( 45.97%) 0.6780* B 9 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.0000 0.0000 -0.7899 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0098 3. (1.98495) BD ( 1) H 3 - N 11 ( 28.08%) 0.5299* H 3 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 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 0.7606 0.0113 0.4391 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 0.0119 4. (1.98670) BD ( 1) H 4 - B 8 ( 54.03%) 0.7351* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 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 -0.6840 0.0233 0.3949 -0.0134 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 5. (1.98495) BD ( 1) H 5 - N 10 ( 28.08%) 0.5299* H 5 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 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 0.0000 0.0000 0.8782 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 6. (1.98670) BD ( 1) H 6 - B 7 ( 54.03%) 0.7351* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 0.0000 ( 45.97%) 0.6780* B 7 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.6840 -0.0233 0.3949 -0.0134 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 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 -0.7260 -0.0213 0.3933 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0273 -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 0.7071 -0.0001 -0.3379 0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0044 -0.0085 8. (1.98438) BD ( 1) B 7 - N 12 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.0224 0.0359 -0.8253 -0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0449 -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 0.0609 0.0137 0.7813 -0.0081 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 -0.0085 9. (1.82090) BD ( 2) B 7 - N 12 ( 11.79%) 0.3433* B 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0096 -0.0606 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 -0.0037 0.0027 0.0000 0.0000 10. (1.98438) BD ( 1) B 8 - N 10 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7260 -0.0213 -0.3933 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0273 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 0.7071 -0.0001 0.3379 -0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 0.0085 11. (1.82090) BD ( 2) B 8 - N 10 ( 11.79%) 0.3433* B 8 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0573 0.0220 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 -0.0005 -0.0046 0.0000 0.0000 12. (1.98438) BD ( 1) B 8 - N 11 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.0224 -0.0359 -0.8253 -0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0449 -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 -0.0609 -0.0137 0.7813 -0.0081 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 -0.0085 13. (1.98438) BD ( 1) B 9 - N 11 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7036 -0.0572 0.4321 -0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -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 0.6461 -0.0138 -0.4434 -0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0028 -0.0085 14. (1.82090) BD ( 2) B 9 - N 11 ( 11.79%) 0.3433* B 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0477 0.0386 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 0.0042 0.0019 0.0000 0.0000 15. (1.98438) BD ( 1) B 9 - N 12 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7036 -0.0572 -0.4321 0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 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 0.6461 -0.0138 0.4434 0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0028 0.0085 16. (1.99917) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0002 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 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99917) CR ( 1) B 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0002 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 0.0000 0.0000 0.0002 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 0.0001 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 0.1036 -0.0598 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 0.5000 0.8660 0.0000 25. (0.00001) RY*( 4) H 1 s( 1.52%)p64.89( 98.48%) 26. (0.00025) RY*( 1) H 2 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 -0.0347 0.0000 27. (0.00001) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 28. (0.00001) RY*( 3) H 2 s( 0.16%)p99.99( 99.84%) 29. (0.00001) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 30. (0.00102) RY*( 1) H 3 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1036 -0.0598 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 0.0000 -0.5000 0.8660 0.0000 33. (0.00001) RY*( 4) H 3 s( 1.52%)p64.89( 98.48%) 34. (0.00025) RY*( 1) H 4 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0301 0.0174 0.0000 35. (0.00001) RY*( 2) H 4 s( 0.12%)p99.99( 99.88%) 36. (0.00001) RY*( 3) H 4 s( 0.04%)p99.99( 99.96%) 37. (0.00001) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 38. (0.00102) RY*( 1) H 5 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 0.1196 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 1.0000 0.0000 0.0000 41. (0.00001) RY*( 4) H 5 s( 1.52%)p64.89( 98.48%) 42. (0.00025) RY*( 1) H 6 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0301 0.0174 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. (0.00332) RY*( 1) B 7 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 -0.0349 -0.7744 -0.0202 -0.4471 0.0000 0.0000 0.3829 0.0000 0.0000 0.2211 -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 0.0000 0.0000 0.0409 -0.4983 -0.0709 0.8630 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0117 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 0.0000 0.0476 -0.0162 0.0000 -0.4913 0.8695 0.0000 0.0000 49. (0.00072) RY*( 4) B 7 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 -0.0258 0.1483 -0.0149 0.0856 0.0000 0.0000 0.2762 0.0000 0.0000 0.1594 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 0.0000 0.0000 0.0288 0.0091 -0.0499 -0.0158 0.0000 0.0000 -0.4991 0.0000 0.0000 0.8644 0.0000 51. (0.00021) RY*( 6) B 7 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1352 0.9213 0.0067 -0.1172 0.0039 -0.0677 0.0000 0.0000 -0.2928 0.0000 0.0000 -0.1690 0.0136 52. (0.00012) RY*( 7) B 7 s( 0.00%)p 1.00( 63.32%)d 0.58( 36.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7957 0.0000 -0.5335 -0.2867 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( 36.81%)d 1.72( 63.19%) 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( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 0.0349 0.7744 -0.0202 -0.4471 0.0000 0.0000 -0.3829 0.0000 0.0000 0.2211 -0.0479 57. (0.00272) RY*( 2) B 8 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0409 0.4983 -0.0709 0.8630 0.0000 0.0000 0.0067 0.0000 0.0000 0.0117 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 0.0162 0.0000 0.5074 0.8602 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 0.0054 0.0258 -0.1483 -0.0149 0.0856 0.0000 0.0000 -0.2762 0.0000 0.0000 0.1594 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 0.0000 0.0000 -0.0288 -0.0091 -0.0499 -0.0158 0.0000 0.0000 0.4991 0.0000 0.0000 0.8644 0.0000 61. (0.00021) RY*( 6) B 8 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1352 0.9213 -0.0067 0.1172 0.0039 -0.0677 0.0000 0.0000 0.2928 0.0000 0.0000 -0.1690 0.0136 62. (0.00012) RY*( 7) B 8 s( 0.00%)p 1.00( 63.32%)d 0.58( 36.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7957 0.0000 0.5151 -0.3186 0.0000 0.0000 63. (0.00000) RY*( 8) B 8 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 64. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 36.81%)d 1.72( 63.19%) 65. (0.00001) RY*(10) B 8 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 66. (0.00332) RY*( 1) B 9 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 0.0000 0.0000 0.0403 0.8942 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4421 -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 -0.0818 0.9966 0.0000 0.0000 0.0000 0.0000 0.0135 0.0000 0.0000 0.0000 0.0000 68. (0.00202) RY*( 3) B 9 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0162 0.0000 0.9987 -0.0093 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 0.0000 0.0000 0.0297 -0.1712 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3189 0.0306 70. (0.00042) RY*( 5) B 9 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0577 -0.0182 0.0000 0.0000 0.0000 0.0000 0.9982 0.0000 0.0000 0.0000 0.0000 71. (0.00021) RY*( 6) B 9 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1352 0.9213 0.0000 0.0000 -0.0077 0.1354 0.0000 0.0000 0.0000 0.0000 0.0000 0.3380 0.0136 72. (0.00012) RY*( 7) B 9 s( 0.00%)p 1.00( 63.32%)d 0.58( 36.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7957 0.0000 0.0184 0.6054 0.0000 0.0000 73. (0.00000) RY*( 8) B 9 s( 0.00%)p 1.00( 36.81%)d 1.72( 63.19%) 74. (0.00000) RY*( 9) B 9 s( 26.31%)p 0.57( 14.95%)d 2.23( 58.74%) 75. (0.00001) RY*(10) B 9 s( 0.18%)p 1.47( 0.26%)d99.99( 99.56%) 76. (0.00156) RY*( 1) N 10 s( 0.72%)p99.99( 92.49%)d 9.48( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 0.0000 0.0000 0.0039 0.9617 0.0000 0.0000 0.0000 0.0000 0.0000 0.2607 -0.0002 77. (0.00095) RY*( 2) N 10 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0009 0.9952 0.0000 0.0000 0.0000 0.0000 0.0978 0.0000 0.0000 0.0000 0.0000 78. (0.00010) RY*( 3) N 10 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8799 0.1930 0.0000 0.0000 0.0051 0.0342 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3793 -0.2086 79. (0.00009) RY*( 4) N 10 s( 0.00%)p 1.00( 58.05%)d 0.72( 41.95%) 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( 99.66%)p 0.00( 0.11%)d 0.00( 0.22%) 83. (0.00000) RY*( 8) N 10 s( 0.00%)p 1.00( 41.95%)d 1.38( 58.05%) 84. (0.00001) RY*( 9) N 10 s( 13.24%)p 0.54( 7.21%)d 6.01( 79.55%) 85. (0.00001) RY*(10) N 10 s( 5.32%)p 0.01( 0.04%)d17.80( 94.65%) 86. (0.00156) RY*( 1) N 11 s( 0.72%)p99.99( 92.49%)d 9.48( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 -0.0034 -0.8329 -0.0020 -0.4809 0.0000 0.0000 -0.2257 0.0000 0.0000 -0.1303 -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 0.0000 0.0000 -0.0005 -0.4976 0.0008 0.8619 0.0000 0.0000 -0.0489 0.0000 0.0000 0.0847 0.0000 88. (0.00010) RY*( 3) N 11 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8799 0.1930 -0.0044 -0.0296 -0.0025 -0.0171 0.0000 0.0000 0.3285 0.0000 0.0000 0.1896 -0.2086 89. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.05%)d 0.72( 41.95%) 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( 0.11%)d 0.00( 0.22%) 93. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.95%)d 1.38( 58.05%) 94. (0.00001) RY*( 9) N 11 s( 13.28%)p 0.54( 7.22%)d 5.99( 79.50%) 95. (0.00001) RY*(10) N 11 s( 5.26%)p 0.01( 0.03%)d17.99( 94.70%) 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 0.0034 0.8329 -0.0020 -0.4809 0.0000 0.0000 0.2257 0.0000 0.0000 -0.1303 -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 0.0000 0.0000 0.0005 0.4976 0.0008 0.8619 0.0000 0.0000 0.0489 0.0000 0.0000 0.0847 0.0000 98. (0.00010) RY*( 3) N 12 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8799 0.1930 0.0044 0.0296 -0.0025 -0.0171 0.0000 0.0000 -0.3285 0.0000 0.0000 0.1896 -0.2086 99. (0.00009) RY*( 4) N 12 s( 0.00%)p 1.00( 58.05%)d 0.72( 41.95%) 100. (0.00004) RY*( 5) N 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 101. (0.00003) RY*( 6) N 12 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 102. (0.00002) RY*( 7) N 12 s( 99.68%)p 0.00( 0.11%)d 0.00( 0.22%) 103. (0.00000) RY*( 8) N 12 s( 0.00%)p 1.00( 41.95%)d 1.38( 58.05%) 104. (0.00001) RY*( 9) N 12 s( 13.28%)p 0.54( 7.22%)d 5.99( 79.50%) 105. (0.00001) RY*(10) N 12 s( 5.26%)p 0.01( 0.03%)d17.99( 94.70%) 106. (0.01234) BD*( 1) H 1 - N 12 ( 71.92%) 0.8481* H 1 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 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 0.7606 0.0113 -0.4391 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 107. (0.00614) BD*( 1) H 2 - B 9 ( 45.97%) 0.6780* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0000 -0.0192 0.0000 ( 54.03%) -0.7351* B 9 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.0000 0.0000 0.7899 -0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0236 0.0098 108. (0.01234) BD*( 1) H 3 - N 11 ( 71.92%) 0.8481* H 3 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 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 0.7606 0.0113 0.4391 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 0.0119 109. (0.00614) BD*( 1) H 4 - B 8 ( 45.97%) 0.6780* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0166 0.0096 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 0.6840 -0.0233 -0.3949 0.0134 0.0000 0.0000 0.0204 0.0000 0.0000 -0.0118 0.0098 110. (0.01234) BD*( 1) H 5 - N 10 ( 71.92%) 0.8481* H 5 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 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 0.0000 0.0000 0.8782 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 111. (0.00614) BD*( 1) H 6 - B 7 ( 45.97%) 0.6780* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0166 0.0096 0.0000 ( 54.03%) -0.7351* B 7 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.6840 0.0233 -0.3949 0.0134 0.0000 0.0000 -0.0204 0.0000 0.0000 -0.0118 0.0098 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 -0.7260 -0.0213 0.3933 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0273 -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 0.7071 -0.0001 -0.3379 0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0044 -0.0085 113. (0.01539) BD*( 1) B 7 - N 12 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.0224 0.0359 -0.8253 -0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0449 -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 0.0609 0.0137 0.7813 -0.0081 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 -0.0085 114. (0.17642) BD*( 2) B 7 - N 12 ( 88.21%) 0.9392* B 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0096 -0.0606 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 -0.0037 0.0027 0.0000 0.0000 115. (0.01539) BD*( 1) B 8 - N 10 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7260 -0.0213 -0.3933 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0273 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 0.7071 -0.0001 0.3379 -0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 0.0085 116. (0.17642) BD*( 2) B 8 - N 10 ( 88.21%) 0.9392* B 8 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0573 0.0220 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 -0.0005 -0.0046 0.0000 0.0000 117. (0.01539) BD*( 1) B 8 - N 11 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.0224 -0.0359 -0.8253 -0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0449 -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 -0.0609 -0.0137 0.7813 -0.0081 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 -0.0085 118. (0.01539) BD*( 1) B 9 - N 11 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7036 -0.0572 0.4321 -0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -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 0.6461 -0.0138 -0.4434 -0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0028 -0.0085 119. (0.17642) BD*( 2) B 9 - N 11 ( 88.21%) 0.9392* B 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0477 0.0386 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 0.0042 0.0019 0.0000 0.0000 120. (0.01539) BD*( 1) B 9 - N 12 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7036 -0.0572 -0.4321 0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 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 0.6461 -0.0138 0.4434 0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0028 0.0085 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 7. BD ( 1) B 7 - N 10 90.0 151.4 90.0 149.1 2.3 90.0 335.5 4.1 8. BD ( 1) B 7 - N 12 90.0 268.6 90.0 270.9 2.3 90.0 84.5 4.1 9. BD ( 2) B 7 - N 12 90.0 268.6 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) B 8 - N 10 90.0 28.6 90.0 30.9 2.3 90.0 204.5 4.1 11. BD ( 2) B 8 - N 10 90.0 28.6 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) B 8 - N 11 90.0 271.4 90.0 269.1 2.3 90.0 95.5 4.1 13. BD ( 1) B 9 - N 11 90.0 148.6 90.0 150.9 2.3 90.0 324.5 4.1 14. BD ( 2) B 9 - N 11 90.0 148.6 0.0 0.0 90.0 0.0 0.0 90.0 15. BD ( 1) B 9 - N 12 90.0 31.4 90.0 29.1 2.3 90.0 215.5 4.1 114. BD*( 2) B 7 - N 12 90.0 268.6 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) B 8 - N 10 90.0 28.6 0.0 0.0 90.0 0.0 0.0 90.0 119. BD*( 2) B 9 - N 11 90.0 148.6 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 12 / 46. RY*( 1) B 7 0.90 1.53 0.033 1. BD ( 1) H 1 - N 12 / 66. RY*( 1) B 9 0.90 1.53 0.033 1. BD ( 1) H 1 - N 12 /112. BD*( 1) B 7 - N 10 1.83 1.12 0.040 1. BD ( 1) H 1 - N 12 /113. BD*( 1) B 7 - N 12 1.12 1.12 0.032 1. BD ( 1) H 1 - N 12 /118. BD*( 1) B 9 - N 11 1.83 1.12 0.040 1. BD ( 1) H 1 - N 12 /120. BD*( 1) B 9 - N 12 1.12 1.12 0.032 2. BD ( 1) H 2 - B 9 / 86. RY*( 1) N 11 0.70 1.88 0.032 2. BD ( 1) H 2 - B 9 / 96. RY*( 1) N 12 0.70 1.88 0.032 2. BD ( 1) H 2 - B 9 /113. BD*( 1) B 7 - N 12 3.38 0.91 0.050 2. BD ( 1) H 2 - B 9 /117. BD*( 1) B 8 - N 11 3.38 0.91 0.050 3. BD ( 1) H 3 - N 11 / 56. RY*( 1) B 8 0.90 1.53 0.033 3. BD ( 1) H 3 - N 11 / 66. RY*( 1) B 9 0.90 1.53 0.033 3. BD ( 1) H 3 - N 11 /115. BD*( 1) B 8 - N 10 1.83 1.12 0.040 3. BD ( 1) H 3 - N 11 /117. BD*( 1) B 8 - N 11 1.12 1.12 0.032 3. BD ( 1) H 3 - N 11 /118. BD*( 1) B 9 - N 11 1.12 1.12 0.032 3. BD ( 1) H 3 - N 11 /120. BD*( 1) B 9 - N 12 1.83 1.12 0.040 4. BD ( 1) H 4 - B 8 / 76. RY*( 1) N 10 0.70 1.88 0.032 4. BD ( 1) H 4 - B 8 / 86. RY*( 1) N 11 0.70 1.88 0.032 4. BD ( 1) H 4 - B 8 /112. BD*( 1) B 7 - N 10 3.38 0.91 0.050 4. BD ( 1) H 4 - B 8 /118. BD*( 1) B 9 - N 11 3.38 0.91 0.050 5. BD ( 1) H 5 - N 10 / 46. RY*( 1) B 7 0.90 1.53 0.033 5. BD ( 1) H 5 - N 10 / 56. RY*( 1) B 8 0.90 1.53 0.033 5. BD ( 1) H 5 - N 10 /112. BD*( 1) B 7 - N 10 1.12 1.12 0.032 5. BD ( 1) H 5 - N 10 /113. BD*( 1) B 7 - N 12 1.83 1.12 0.040 5. BD ( 1) H 5 - N 10 /115. BD*( 1) B 8 - N 10 1.12 1.12 0.032 5. BD ( 1) H 5 - N 10 /117. BD*( 1) B 8 - N 11 1.83 1.12 0.040 6. BD ( 1) H 6 - B 7 / 76. RY*( 1) N 10 0.70 1.88 0.032 6. BD ( 1) H 6 - B 7 / 96. RY*( 1) N 12 0.70 1.88 0.032 6. BD ( 1) H 6 - B 7 /115. BD*( 1) B 8 - N 10 3.38 0.91 0.050 6. BD ( 1) H 6 - B 7 /120. BD*( 1) B 9 - N 12 3.38 0.91 0.050 7. BD ( 1) B 7 - N 10 / 57. RY*( 2) B 8 1.29 1.11 0.034 7. BD ( 1) B 7 - N 10 /106. BD*( 1) H 1 - N 12 1.89 1.18 0.042 7. BD ( 1) B 7 - N 10 /109. BD*( 1) H 4 - B 8 1.52 1.20 0.038 7. BD ( 1) B 7 - N 10 /110. BD*( 1) H 5 - N 10 1.64 1.18 0.039 7. BD ( 1) B 7 - N 10 /115. BD*( 1) B 8 - N 10 5.00 1.19 0.069 7. BD ( 1) B 7 - N 10 /117. BD*( 1) B 8 - N 11 0.63 1.19 0.025 8. BD ( 1) B 7 - N 12 / 67. RY*( 2) B 9 1.29 1.11 0.034 8. BD ( 1) B 7 - N 12 /106. BD*( 1) H 1 - N 12 1.64 1.18 0.039 8. BD ( 1) B 7 - N 12 /107. BD*( 1) H 2 - B 9 1.52 1.20 0.038 8. BD ( 1) B 7 - N 12 /110. BD*( 1) H 5 - N 10 1.89 1.18 0.042 8. BD ( 1) B 7 - N 12 /118. BD*( 1) B 9 - N 11 0.63 1.19 0.025 8. BD ( 1) B 7 - N 12 /120. BD*( 1) B 9 - N 12 5.00 1.19 0.069 9. BD ( 2) B 7 - N 12 / 23. RY*( 2) H 1 0.74 2.54 0.040 9. BD ( 2) B 7 - N 12 / 68. RY*( 3) B 9 0.95 1.85 0.039 9. BD ( 2) B 7 - N 12 / 72. RY*( 7) B 9 1.18 1.08 0.033 9. BD ( 2) B 7 - N 12 /114. BD*( 2) B 7 - N 12 0.72 0.33 0.014 9. BD ( 2) B 7 - N 12 /119. BD*( 2) B 9 - N 11 37.57 0.33 0.100 10. BD ( 1) B 8 - N 10 / 47. RY*( 2) B 7 1.29 1.11 0.034 10. BD ( 1) B 8 - N 10 /108. BD*( 1) H 3 - N 11 1.89 1.18 0.042 10. BD ( 1) B 8 - N 10 /110. BD*( 1) H 5 - N 10 1.64 1.18 0.039 10. BD ( 1) B 8 - N 10 /111. BD*( 1) H 6 - 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 /113. BD*( 1) B 7 - N 12 0.63 1.19 0.025 11. BD ( 2) B 8 - N 10 / 39. RY*( 2) H 5 0.74 2.54 0.040 11. BD ( 2) B 8 - N 10 / 48. RY*( 3) B 7 0.95 1.85 0.039 11. BD ( 2) B 8 - N 10 / 52. RY*( 7) B 7 1.18 1.08 0.033 11. BD ( 2) B 8 - N 10 /114. BD*( 2) B 7 - N 12 37.57 0.33 0.100 11. BD ( 2) B 8 - N 10 /116. BD*( 2) B 8 - N 10 0.72 0.33 0.014 12. BD ( 1) B 8 - N 11 / 67. RY*( 2) B 9 1.29 1.11 0.034 12. BD ( 1) B 8 - N 11 /107. BD*( 1) H 2 - B 9 1.52 1.20 0.038 12. BD ( 1) B 8 - N 11 /108. BD*( 1) H 3 - N 11 1.64 1.18 0.039 12. BD ( 1) B 8 - N 11 /110. BD*( 1) H 5 - N 10 1.89 1.18 0.042 12. BD ( 1) B 8 - N 11 /118. BD*( 1) B 9 - N 11 5.00 1.19 0.069 12. BD ( 1) B 8 - N 11 /120. BD*( 1) B 9 - N 12 0.63 1.19 0.025 13. BD ( 1) B 9 - N 11 / 57. RY*( 2) B 8 1.29 1.11 0.034 13. BD ( 1) B 9 - N 11 /106. BD*( 1) H 1 - N 12 1.89 1.18 0.042 13. BD ( 1) B 9 - N 11 /108. BD*( 1) H 3 - N 11 1.64 1.18 0.039 13. BD ( 1) B 9 - N 11 /109. BD*( 1) H 4 - B 8 1.52 1.20 0.038 13. BD ( 1) B 9 - N 11 /115. BD*( 1) B 8 - N 10 0.63 1.19 0.025 13. BD ( 1) B 9 - N 11 /117. BD*( 1) B 8 - N 11 5.00 1.19 0.069 14. BD ( 2) B 9 - N 11 / 31. RY*( 2) H 3 0.74 2.54 0.040 14. BD ( 2) B 9 - N 11 / 58. RY*( 3) B 8 0.95 1.85 0.039 14. BD ( 2) B 9 - N 11 / 62. RY*( 7) B 8 1.18 1.08 0.033 14. BD ( 2) B 9 - N 11 /116. BD*( 2) B 8 - N 10 37.57 0.33 0.100 14. BD ( 2) B 9 - N 11 /119. BD*( 2) B 9 - N 11 0.72 0.33 0.014 15. BD ( 1) B 9 - N 12 / 47. RY*( 2) B 7 1.29 1.11 0.034 15. BD ( 1) B 9 - N 12 /106. BD*( 1) H 1 - N 12 1.64 1.18 0.039 15. BD ( 1) B 9 - N 12 /108. BD*( 1) H 3 - N 11 1.89 1.18 0.042 15. BD ( 1) B 9 - N 12 /111. BD*( 1) H 6 - B 7 1.52 1.20 0.038 15. BD ( 1) B 9 - N 12 /112. BD*( 1) B 7 - N 10 0.63 1.19 0.025 15. BD ( 1) B 9 - N 12 /113. BD*( 1) B 7 - N 12 5.00 1.19 0.069 16. CR ( 1) B 7 /106. BD*( 1) H 1 - N 12 0.94 7.14 0.074 16. CR ( 1) B 7 /110. BD*( 1) H 5 - N 10 0.94 7.14 0.074 16. CR ( 1) B 7 /115. BD*( 1) B 8 - N 10 2.03 7.16 0.108 16. CR ( 1) B 7 /120. BD*( 1) B 9 - N 12 2.03 7.16 0.108 17. CR ( 1) B 8 /108. BD*( 1) H 3 - N 11 0.94 7.14 0.074 17. CR ( 1) B 8 /110. BD*( 1) H 5 - 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 /106. BD*( 1) H 1 - N 12 0.94 7.14 0.074 18. CR ( 1) B 9 /108. BD*( 1) H 3 - N 11 0.94 7.14 0.074 18. CR ( 1) B 9 /113. BD*( 1) B 7 - N 12 2.03 7.16 0.108 18. CR ( 1) B 9 /117. BD*( 1) B 8 - N 11 2.03 7.16 0.108 19. CR ( 1) N 10 / 47. RY*( 2) B 7 1.82 14.56 0.145 19. CR ( 1) N 10 / 57. RY*( 2) B 8 1.82 14.56 0.145 19. CR ( 1) N 10 /112. BD*( 1) B 7 - N 10 0.75 14.64 0.094 19. CR ( 1) N 10 /115. BD*( 1) B 8 - N 10 0.75 14.64 0.094 20. CR ( 1) N 11 / 57. RY*( 2) B 8 1.82 14.56 0.145 20. CR ( 1) N 11 / 67. RY*( 2) B 9 1.82 14.56 0.145 20. CR ( 1) N 11 /117. BD*( 1) B 8 - N 11 0.75 14.64 0.094 20. CR ( 1) N 11 /118. BD*( 1) B 9 - N 11 0.75 14.64 0.094 21. CR ( 1) N 12 / 47. RY*( 2) B 7 1.82 14.56 0.145 21. CR ( 1) N 12 / 67. RY*( 2) B 9 1.82 14.56 0.145 21. CR ( 1) N 12 /113. BD*( 1) B 7 - N 12 0.75 14.64 0.094 21. CR ( 1) N 12 /120. BD*( 1) B 9 - N 12 0.75 14.64 0.094 114. BD*( 2) B 7 - N 12 / 48. RY*( 3) B 7 0.52 1.51 0.084 114. BD*( 2) B 7 - N 12 / 52. RY*( 7) B 7 1.60 0.75 0.104 116. BD*( 2) B 8 - N 10 / 58. RY*( 3) B 8 0.52 1.51 0.084 116. BD*( 2) B 8 - N 10 / 62. RY*( 7) B 8 1.60 0.75 0.104 119. BD*( 2) B 9 - N 11 / 68. RY*( 3) B 9 0.52 1.51 0.084 119. BD*( 2) B 9 - N 11 / 72. RY*( 7) B 9 1.60 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) H 1 - N 12 1.98495 -0.61480 112(v),118(v),113(g),120(g) 46(v),66(v) 2. BD ( 1) H 2 - B 9 1.98670 -0.40393 113(v),117(v),86(v),96(v) 3. BD ( 1) H 3 - N 11 1.98495 -0.61480 115(v),120(v),117(g),118(g) 56(v),66(v) 4. BD ( 1) H 4 - B 8 1.98670 -0.40393 112(v),118(v),76(v),86(v) 5. BD ( 1) H 5 - N 10 1.98495 -0.61480 113(v),117(v),112(g),115(g) 46(v),56(v) 6. BD ( 1) H 6 - B 7 1.98670 -0.40393 115(v),120(v),76(v),96(v) 7. BD ( 1) B 7 - N 10 1.98438 -0.68870 115(g),106(v),110(g),109(v) 57(v),117(v) 8. BD ( 1) B 7 - N 12 1.98438 -0.68870 120(g),110(v),106(g),107(v) 67(v),118(v) 9. BD ( 2) B 7 - N 12 1.82090 -0.27139 119(v),72(v),68(v),23(v) 114(g) 10. BD ( 1) B 8 - N 10 1.98438 -0.68870 112(g),108(v),110(g),111(v) 47(v),113(v) 11. BD ( 2) B 8 - N 10 1.82090 -0.27139 114(v),52(v),48(v),39(v) 116(g) 12. BD ( 1) B 8 - N 11 1.98438 -0.68870 118(g),110(v),108(g),107(v) 67(v),120(v) 13. BD ( 1) B 9 - N 11 1.98438 -0.68870 117(g),106(v),108(g),109(v) 57(v),115(v) 14. BD ( 2) B 9 - N 11 1.82090 -0.27139 116(v),62(v),58(v),31(v) 119(g) 15. BD ( 1) B 9 - N 12 1.98438 -0.68870 113(g),108(v),106(g),111(v) 47(v),112(v) 16. CR ( 1) B 7 1.99917 -6.65247 115(v),120(v),106(v),110(v) 17. CR ( 1) B 8 1.99917 -6.65247 112(v),118(v),108(v),110(v) 18. CR ( 1) B 9 1.99917 -6.65247 113(v),117(v),106(v),108(v) 19. CR ( 1) N 10 1.99943 -14.13097 47(v),57(v),112(g),115(g) 20. CR ( 1) N 11 1.99943 -14.13097 57(v),67(v),117(g),118(g) 21. CR ( 1) N 12 1.99943 -14.13097 47(v),67(v),113(g),120(g) 22. RY*( 1) H 1 0.00102 0.69915 23. RY*( 2) H 1 0.00039 2.26810 24. RY*( 3) H 1 0.00035 2.51063 25. RY*( 4) H 1 0.00001 3.01237 26. RY*( 1) H 2 0.00025 0.73513 27. RY*( 2) H 2 0.00001 2.39949 28. RY*( 3) H 2 0.00001 2.96291 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 2.26810 32. RY*( 3) H 3 0.00035 2.51063 33. RY*( 4) H 3 0.00001 3.01237 34. RY*( 1) H 4 0.00025 0.73513 35. RY*( 2) H 4 0.00001 2.82214 36. RY*( 3) H 4 0.00001 2.54026 37. RY*( 4) H 4 0.00001 2.22599 38. RY*( 1) H 5 0.00102 0.69915 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 3.01237 42. RY*( 1) H 6 0.00025 0.73513 43. RY*( 2) H 6 0.00001 2.82214 44. RY*( 3) H 6 0.00001 2.54026 45. RY*( 4) H 6 0.00001 2.22599 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 1.57571 49. RY*( 4) B 7 0.00072 0.92300 50. RY*( 5) B 7 0.00042 2.00894 51. RY*( 6) B 7 0.00021 2.78006 52. RY*( 7) B 7 0.00012 0.80977 53. RY*( 8) B 7 0.00000 2.16668 54. RY*( 9) B 7 0.00000 1.14488 55. RY*( 10) B 7 0.00001 1.89137 56. RY*( 1) B 8 0.00332 0.91844 57. RY*( 2) B 8 0.00272 0.42621 58. RY*( 3) B 8 0.00202 1.57571 59. RY*( 4) B 8 0.00072 0.92300 60. RY*( 5) B 8 0.00042 2.00894 61. RY*( 6) B 8 0.00021 2.78006 62. RY*( 7) B 8 0.00012 0.80977 63. RY*( 8) B 8 0.00000 2.16668 64. RY*( 9) B 8 0.00000 1.14488 65. RY*( 10) B 8 0.00001 1.89137 66. RY*( 1) B 9 0.00332 0.91844 67. RY*( 2) B 9 0.00272 0.42621 68. RY*( 3) B 9 0.00202 1.57571 69. RY*( 4) B 9 0.00072 0.92300 70. RY*( 5) B 9 0.00042 2.00894 71. RY*( 6) B 9 0.00021 2.78006 72. RY*( 7) B 9 0.00012 0.80977 73. RY*( 8) B 9 0.00000 1.14488 74. RY*( 9) B 9 0.00000 2.16903 75. RY*( 10) B 9 0.00001 1.88901 76. RY*( 1) N 10 0.00156 1.47224 77. RY*( 2) N 10 0.00095 1.19038 78. RY*( 3) N 10 0.00010 2.12710 79. RY*( 4) N 10 0.00009 1.25328 80. RY*( 5) N 10 0.00004 1.98326 81. RY*( 6) N 10 0.00003 2.50496 82. RY*( 7) N 10 0.00002 3.43781 83. RY*( 8) N 10 0.00000 1.51070 84. RY*( 9) N 10 0.00001 2.49535 85. RY*( 10) N 10 0.00001 2.22086 86. RY*( 1) N 11 0.00156 1.47224 87. RY*( 2) N 11 0.00095 1.19038 88. RY*( 3) N 11 0.00010 2.12710 89. RY*( 4) N 11 0.00009 1.25328 90. RY*( 5) N 11 0.00004 1.98326 91. RY*( 6) N 11 0.00003 2.50496 92. RY*( 7) N 11 0.00002 3.44127 93. RY*( 8) N 11 0.00000 1.51070 94. RY*( 9) N 11 0.00001 2.49068 95. RY*( 10) N 11 0.00001 2.22208 96. RY*( 1) N 12 0.00156 1.47224 97. RY*( 2) N 12 0.00095 1.19038 98. RY*( 3) N 12 0.00010 2.12710 99. RY*( 4) N 12 0.00009 1.25328 100. RY*( 5) N 12 0.00004 1.98326 101. RY*( 6) N 12 0.00003 2.50496 102. RY*( 7) N 12 0.00002 3.44127 103. RY*( 8) N 12 0.00000 1.51070 104. RY*( 9) N 12 0.00001 2.49068 105. RY*( 10) N 12 0.00001 2.22208 106. BD*( 1) H 1 - N 12 0.01234 0.49138 107. BD*( 1) H 2 - B 9 0.00614 0.50974 108. BD*( 1) H 3 - N 11 0.01234 0.49138 109. BD*( 1) H 4 - B 8 0.00614 0.50974 110. BD*( 1) H 5 - N 10 0.01234 0.49138 111. BD*( 1) H 6 - B 7 0.00614 0.50974 112. BD*( 1) B 7 - N 10 0.01539 0.50520 113. BD*( 1) B 7 - N 12 0.01539 0.50520 114. BD*( 2) B 7 - N 12 0.17642 0.06322 119(v),116(v),52(g),48(g) 115. BD*( 1) B 8 - N 10 0.01539 0.50520 116. BD*( 2) B 8 - N 10 0.17642 0.06322 114(v),119(v),62(g),58(g) 117. BD*( 1) B 8 - N 11 0.01539 0.50520 118. BD*( 1) B 9 - N 11 0.01539 0.50520 119. BD*( 2) B 9 - N 11 0.17642 0.06322 114(v),116(v),72(g),68(g) 120. BD*( 1) B 9 - N 12 0.01539 0.50520 ------------------------------- Total Lewis 41.27973 ( 98.2851%) Valence non-Lewis 0.67701 ( 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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.5651 -12.3512 -8.8739 -0.0100 0.0382 0.0785 Low frequencies --- 289.1192 289.1283 403.9050 Diagonal vibrational polarizability: 7.3634497 7.3626952 14.1880329 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 E" E" A2" Frequencies -- 289.1190 289.1282 403.9050 Red. masses -- 2.9289 2.9290 1.9265 Frc consts -- 0.1442 0.1443 0.1852 IR Inten -- 0.0000 0.0000 23.8556 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.25 0.00 0.00 -0.11 0.00 0.00 0.16 2 1 0.00 0.00 -0.07 0.00 0.00 0.69 0.00 0.00 0.53 3 1 0.00 0.00 -0.22 0.00 0.00 -0.16 0.00 0.00 0.16 4 1 0.00 0.00 0.63 0.00 0.00 -0.29 0.00 0.00 0.53 5 1 0.00 0.00 -0.03 0.00 0.00 0.27 0.00 0.00 0.16 6 1 0.00 0.00 -0.57 0.00 0.00 -0.41 0.00 0.00 0.53 7 5 0.00 0.00 -0.18 0.00 0.00 -0.13 0.00 0.00 0.10 8 5 0.00 0.00 0.21 0.00 0.00 -0.09 0.00 0.00 0.10 9 5 0.00 0.00 -0.02 0.00 0.00 0.22 0.00 0.00 0.10 10 7 0.00 0.00 -0.02 0.00 0.00 0.24 0.00 0.00 -0.13 11 7 0.00 0.00 -0.20 0.00 0.00 -0.14 0.00 0.00 -0.13 12 7 0.00 0.00 0.22 0.00 0.00 -0.10 0.00 0.00 -0.13 4 5 6 E' E' E" Frequencies -- 524.8180 524.8197 708.8513 Red. masses -- 6.4520 6.4521 1.1571 Frc consts -- 1.0470 1.0471 0.3426 IR Inten -- 0.6385 0.6383 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 0.21 0.00 -0.15 -0.12 0.00 0.00 0.00 0.77 2 1 0.19 -0.23 0.00 0.17 0.27 0.00 0.00 0.00 0.03 3 1 -0.19 0.09 0.00 -0.27 -0.22 0.00 0.00 0.00 -0.57 4 1 0.28 -0.22 0.00 0.18 0.18 0.00 0.00 0.00 -0.13 5 1 -0.14 0.24 0.00 -0.12 -0.27 0.00 0.00 0.00 -0.21 6 1 0.22 -0.15 0.00 0.25 0.24 0.00 0.00 0.00 0.09 7 5 0.04 0.17 0.00 0.32 0.13 0.00 0.00 0.00 -0.04 8 5 0.32 -0.16 0.00 0.00 -0.15 0.00 0.00 0.00 0.05 9 5 -0.10 -0.24 0.00 -0.09 0.27 0.00 0.00 0.00 -0.01 10 7 0.14 0.24 0.00 0.12 -0.28 0.00 0.00 0.00 0.02 11 7 -0.02 -0.21 0.00 -0.33 -0.12 0.00 0.00 0.00 0.05 12 7 -0.33 0.15 0.00 0.03 0.19 0.00 0.00 0.00 -0.07 7 8 9 E" A2" A1' Frequencies -- 708.8915 731.2149 864.3401 Red. masses -- 1.1571 1.2620 7.4067 Frc consts -- 0.3426 0.3976 3.2602 IR Inten -- 0.0000 60.1275 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.21 0.00 0.00 0.56 -0.36 0.21 0.00 2 1 0.00 0.00 -0.13 0.00 0.00 0.08 0.00 0.02 0.00 3 1 0.00 0.00 -0.56 0.00 0.00 0.56 0.36 0.21 0.00 4 1 0.00 0.00 0.03 0.00 0.00 0.08 0.02 -0.01 0.00 5 1 0.00 0.00 0.77 0.00 0.00 0.56 0.00 -0.41 0.00 6 1 0.00 0.00 0.09 0.00 0.00 0.08 -0.02 -0.01 0.00 7 5 0.00 0.00 -0.04 0.00 0.00 -0.09 -0.01 0.00 0.00 8 5 0.00 0.00 -0.01 0.00 0.00 -0.09 0.01 0.00 0.00 9 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 0.01 0.00 10 7 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 -0.41 0.00 11 7 0.00 0.00 0.05 0.00 0.00 0.02 0.35 0.20 0.00 12 7 0.00 0.00 0.02 0.00 0.00 0.02 -0.35 0.20 0.00 10 11 12 E" E" A2" Frequencies -- 927.7152 927.7163 936.9157 Red. masses -- 1.4790 1.4790 1.4550 Frc consts -- 0.7500 0.7500 0.7525 IR Inten -- 0.0000 0.0000 235.7202 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.14 0.00 0.00 -0.11 0.00 0.00 -0.28 2 1 0.00 0.00 -0.10 0.00 0.00 0.77 0.00 0.00 0.49 3 1 0.00 0.00 0.17 0.00 0.00 -0.07 0.00 0.00 -0.27 4 1 0.00 0.00 -0.62 0.00 0.00 -0.47 0.00 0.00 0.49 5 1 0.00 0.00 -0.02 0.00 0.00 0.18 0.00 0.00 -0.27 6 1 0.00 0.00 0.72 0.00 0.00 -0.30 0.00 0.00 0.49 7 5 0.00 0.00 -0.15 0.00 0.00 0.06 0.00 0.00 -0.10 8 5 0.00 0.00 0.13 0.00 0.00 0.10 0.00 0.00 -0.10 9 5 0.00 0.00 0.02 0.00 0.00 -0.17 0.00 0.00 -0.10 10 7 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.06 11 7 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.06 12 7 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.06 13 14 15 ?A ?A ?A Frequencies -- 944.4265 944.4331 944.8432 Red. masses -- 1.6473 1.6472 5.7234 Frc consts -- 0.8657 0.8656 3.0104 IR Inten -- 0.0041 0.0042 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 0.28 0.00 -0.08 0.06 0.00 0.01 -0.01 0.00 2 1 0.33 -0.12 0.00 0.62 0.06 0.00 0.00 -0.42 0.00 3 1 -0.16 0.11 0.00 0.09 -0.26 0.00 -0.01 -0.01 0.00 4 1 0.35 0.61 0.00 -0.11 0.09 0.00 -0.37 0.20 0.00 5 1 0.15 -0.08 0.00 0.29 0.04 0.00 0.00 0.01 0.00 6 1 -0.29 0.26 0.00 0.24 -0.55 0.00 0.37 0.21 0.00 7 5 -0.12 0.00 0.00 -0.01 -0.12 0.00 0.34 0.20 0.00 8 5 0.06 0.09 0.00 -0.11 0.07 0.00 -0.34 0.20 0.00 9 5 0.05 -0.12 0.00 0.10 0.06 0.00 0.00 -0.40 0.00 10 7 0.02 -0.08 0.00 0.04 0.04 0.00 0.00 -0.01 0.00 11 7 -0.08 -0.02 0.00 -0.02 -0.06 0.00 0.01 0.00 0.00 12 7 0.03 0.04 0.00 -0.08 0.05 0.00 -0.01 0.00 0.00 16 17 18 A2' E' E' Frequencies -- 1051.8179 1080.5657 1080.5695 Red. masses -- 1.0305 1.2595 1.2595 Frc consts -- 0.6717 0.8665 0.8665 IR Inten -- 0.0000 0.1969 0.1978 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.26 0.00 0.08 0.21 0.00 0.30 0.49 0.00 2 1 0.49 0.00 0.00 -0.51 0.01 0.00 -0.08 -0.05 0.00 3 1 -0.15 0.26 0.00 0.17 -0.35 0.00 -0.26 0.41 0.00 4 1 -0.25 -0.43 0.00 -0.14 -0.14 0.00 -0.23 -0.43 0.00 5 1 0.30 0.00 0.00 0.61 0.01 0.00 0.09 -0.04 0.00 6 1 -0.25 0.43 0.00 -0.20 0.26 0.00 0.17 -0.37 0.00 7 5 0.00 -0.01 0.00 -0.04 -0.01 0.00 -0.02 -0.03 0.00 8 5 0.00 0.01 0.00 -0.05 0.02 0.00 0.01 -0.03 0.00 9 5 -0.01 0.00 0.00 -0.02 0.01 0.00 0.00 -0.05 0.00 10 7 0.02 0.00 0.00 0.09 0.01 0.00 0.01 -0.04 0.00 11 7 -0.01 0.02 0.00 0.01 -0.07 0.00 -0.06 0.05 0.00 12 7 -0.01 -0.02 0.00 -0.01 0.05 0.00 0.06 0.07 0.00 19 20 21 A2' A2' E' Frequencies -- 1245.0892 1313.9778 1400.0380 Red. masses -- 4.3450 1.4680 1.9473 Frc consts -- 3.9686 1.4933 2.2489 IR Inten -- 0.0000 0.0000 10.9081 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 -0.33 0.00 -0.26 -0.44 0.00 0.23 0.25 0.00 2 1 -0.28 0.00 0.00 -0.24 0.00 0.00 0.47 0.01 0.00 3 1 -0.19 0.33 0.00 -0.26 0.44 0.00 0.21 -0.20 0.00 4 1 0.14 0.25 0.00 0.12 0.21 0.00 0.20 0.17 0.00 5 1 0.38 0.00 0.00 0.51 0.00 0.00 0.61 0.00 0.00 6 1 0.14 -0.25 0.00 0.12 -0.21 0.00 0.19 -0.14 0.00 7 5 -0.14 0.25 0.00 0.01 -0.01 0.00 0.01 0.11 0.00 8 5 -0.14 -0.25 0.00 0.01 0.01 0.00 0.00 -0.13 0.00 9 5 0.29 0.00 0.00 -0.01 0.00 0.00 -0.20 0.00 0.00 10 7 0.15 0.00 0.00 -0.11 0.00 0.00 -0.07 0.00 0.00 11 7 -0.07 0.13 0.00 0.05 -0.09 0.00 0.05 0.07 0.00 12 7 -0.07 -0.13 0.00 0.05 0.09 0.00 0.04 -0.07 0.00 22 23 24 E' E' E' Frequencies -- 1400.0521 1492.0498 1492.0518 Red. masses -- 1.9474 4.2297 4.2296 Frc consts -- 2.2490 5.5478 5.5477 IR Inten -- 10.8982 493.9958 494.0199 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 0.47 0.00 0.31 0.50 0.00 -0.01 0.16 0.00 2 1 -0.02 0.10 0.00 -0.08 0.19 0.00 -0.24 -0.06 0.00 3 1 -0.24 0.49 0.00 -0.26 0.32 0.00 0.17 -0.42 0.00 4 1 0.15 0.37 0.00 -0.16 -0.19 0.00 0.14 -0.14 0.00 5 1 -0.03 0.09 0.00 0.19 -0.09 0.00 0.58 0.03 0.00 6 1 -0.17 0.38 0.00 0.21 -0.07 0.00 0.02 0.23 0.00 7 5 0.12 -0.14 0.00 0.02 0.22 0.00 0.20 -0.11 0.00 8 5 -0.12 -0.13 0.00 0.10 0.24 0.00 0.17 -0.04 0.00 9 5 0.01 0.08 0.00 0.08 0.16 0.00 0.25 -0.05 0.00 10 7 0.00 0.08 0.00 -0.09 -0.09 0.00 -0.27 0.03 0.00 11 7 0.06 -0.04 0.00 0.03 -0.20 0.00 -0.16 0.15 0.00 12 7 -0.07 -0.03 0.00 -0.12 -0.25 0.00 -0.11 -0.01 0.00 25 26 27 E' E' A1' Frequencies -- 2641.0429 2641.0433 2650.9622 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5152 4.5152 4.5584 IR Inten -- 283.5992 283.5670 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 2 1 0.00 0.21 0.00 0.00 0.78 0.00 0.00 0.57 0.00 3 1 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 4 1 0.50 -0.29 0.00 -0.50 0.29 0.00 0.50 -0.29 0.00 5 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 6 1 0.68 0.39 0.00 0.18 0.10 0.00 -0.50 -0.29 0.00 7 5 -0.06 -0.04 0.00 -0.02 -0.01 0.00 0.05 0.03 0.00 8 5 -0.05 0.03 0.00 0.05 -0.03 0.00 -0.05 0.03 0.00 9 5 0.00 -0.02 0.00 0.00 -0.08 0.00 0.00 -0.06 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 A1' E' E' Frequencies -- 3641.1807 3643.0029 3643.0040 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4115 8.4145 8.4145 IR Inten -- 0.0000 39.7002 39.6892 Atom AN X Y Z X Y Z X Y Z 1 1 0.50 -0.29 0.00 0.68 -0.39 0.00 -0.19 0.11 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.50 -0.29 0.00 0.50 0.29 0.00 0.50 0.29 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.58 0.00 0.00 -0.21 0.00 0.00 0.79 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 11 7 0.04 0.02 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 12 7 -0.04 0.02 0.00 -0.05 0.03 0.00 0.01 -0.01 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 -- 342.56063 342.56063 685.12126 X 0.32454 0.94587 0.00000 Y 0.94587 -0.32454 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.25284 0.25284 0.12642 Rotational constants (GHZ): 5.26838 5.26838 2.63419 Zero-point vibrational energy 245758.3 (Joules/Mol) 58.73765 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.98 415.99 581.13 755.10 755.10 (Kelvin) 1019.88 1019.94 1052.05 1243.59 1334.77 1334.78 1348.01 1358.82 1358.83 1359.42 1513.33 1554.69 1554.70 1791.40 1890.52 2014.34 2014.36 2146.72 2146.73 3799.87 3799.87 3814.14 5238.84 5241.46 5241.46 Zero-point correction= 0.093604 (Hartree/Particle) Thermal correction to Energy= 0.098818 Thermal correction to Enthalpy= 0.099763 Thermal correction to Gibbs Free Energy= 0.067168 Sum of electronic and zero-point Energies= -242.590977 Sum of electronic and thermal Energies= -242.585763 Sum of electronic and thermal Enthalpies= -242.584819 Sum of electronic and thermal Free Energies= -242.617414 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.010 20.456 68.602 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.328 Vibrational 60.232 14.494 7.181 Vibration 1 0.686 1.694 1.479 Vibration 2 0.686 1.694 1.479 Vibration 3 0.769 1.462 0.948 Vibration 4 0.880 1.195 0.599 Vibration 5 0.880 1.195 0.599 Q Log10(Q) Ln(Q) Total Bot 0.127374D-30 -30.894918 -71.138178 Total V=0 0.144553D+13 12.160028 27.999500 Vib (Bot) 0.262365D-42 -42.581093 -98.046591 Vib (Bot) 1 0.661752D+00 -0.179305 -0.412865 Vib (Bot) 2 0.661728D+00 -0.179321 -0.412901 Vib (Bot) 3 0.440018D+00 -0.356530 -0.820940 Vib (Bot) 4 0.306201D+00 -0.513994 -1.183514 Vib (Bot) 5 0.306199D+00 -0.513996 -1.183519 Vib (V=0) 0.297751D+01 0.473853 1.091088 Vib (V=0) 1 0.132941D+01 0.123658 0.284733 Vib (V=0) 2 0.132939D+01 0.123652 0.284718 Vib (V=0) 3 0.116604D+01 0.066715 0.153618 Vib (V=0) 4 0.108631D+01 0.035954 0.082786 Vib (V=0) 5 0.108631D+01 0.035953 0.082785 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169167D+05 4.228316 9.736058 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000030431 0.000017569 0.000000000 2 1 0.000000000 -0.000092192 0.000000000 3 1 0.000030431 0.000017569 0.000000000 4 1 -0.000079841 0.000046096 0.000000000 5 1 0.000000000 -0.000035138 0.000000000 6 1 0.000079841 0.000046096 0.000000000 7 5 -0.000188247 -0.000108685 0.000000000 8 5 0.000188247 -0.000108685 0.000000000 9 5 0.000000000 0.000217369 0.000000000 10 7 0.000000000 0.000009880 0.000000000 11 7 -0.000008557 -0.000004940 0.000000000 12 7 0.000008557 -0.000004940 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217369 RMS 0.000068969 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 0.00859 0.01375 0.02645 0.03929 Eigenvalues --- 0.03929 0.04349 0.04707 0.04707 0.05459 Eigenvalues --- 0.05459 0.08135 0.08135 0.13845 0.16557 Eigenvalues --- 0.16557 0.17009 0.17465 0.22363 0.32873 Eigenvalues --- 0.32873 0.59998 0.59998 0.71550 0.74185 Eigenvalues --- 0.99780 0.99780 1.15106 1.15107 1.15353 Angle between quadratic step and forces= 19.68 degrees. ClnCor: largest displacement from symmetrization is 6.36D-09 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 6. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.95919 -0.00003 0.00000 -0.00012 -0.00012 3.95908 Y1 -2.28584 0.00002 0.00000 0.00007 0.00007 -2.28577 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 -5.00003 -0.00009 0.00000 -0.00007 -0.00007 -5.00010 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -3.95919 0.00003 0.00000 0.00012 0.00012 -3.95908 Y3 -2.28584 0.00002 0.00000 0.00007 0.00007 -2.28577 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -4.33015 -0.00008 0.00000 -0.00006 -0.00006 -4.33021 Y4 2.50002 0.00005 0.00000 0.00003 0.00003 2.50005 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 4.57168 -0.00004 0.00000 -0.00013 -0.00013 4.57155 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 4.33015 0.00008 0.00000 0.00006 0.00006 4.33021 Y6 2.50002 0.00005 0.00000 0.00003 0.00003 2.50005 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 2.37458 -0.00019 0.00000 -0.00029 -0.00029 2.37429 Y7 1.37097 -0.00011 0.00000 -0.00017 -0.00017 1.37080 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -2.37458 0.00019 0.00000 0.00029 0.00029 -2.37429 Y8 1.37097 -0.00011 0.00000 -0.00017 -0.00017 1.37080 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 -2.74193 0.00022 0.00000 0.00033 0.00033 -2.74160 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y10 2.66354 0.00001 0.00000 -0.00005 -0.00005 2.66349 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 -2.30669 -0.00001 0.00000 0.00004 0.00004 -2.30665 Y11 -1.33177 0.00000 0.00000 0.00002 0.00002 -1.33175 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 2.30669 0.00001 0.00000 -0.00004 -0.00004 2.30665 Y12 -1.33177 0.00000 0.00000 0.00002 0.00002 -1.33175 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.000333 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-1.244361D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-144|Freq|RB3LYP|6-31G(d,p)|B3H6N3|AL7215|03 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |Borazine Freq||0,1|H,2.0951141491,-1.2096147418,0.|H,0.,-2.645902,0.| H,-2.0951141491,-1.2096147418,0.|H,-2.2914183273,1.3229509643,0.|H,0., 2.4192294121,0.|H,2.2914183273,1.3229509643,0.|B,1.2565750473,0.725483 918,0.|B,-1.2565750473,0.725483918,0.|B,0.,-1.4509679075,0.|N,0.,1.409 484,0.|N,-1.2206489708,-0.7047420357,0.|N,1.2206489708,-0.7047420357,0 .||Version=EM64W-G09RevD.01|State=1-A1'|HF=-242.6845818|RMSD=4.277e-00 9|RMSF=6.897e-005|ZeroPoint=0.0936044|Thermal=0.0988185|Dipole=0.,0.,0 .|DipoleDeriv=0.1409256,0.0237479,0.,0.0237043,0.1683205,0.,0.,0.,0.25 73828,-0.1306599,0.,0.,0.,-0.3636241,0.,0.,0.,-0.1248873,0.1409256,-0. 0237479,0.,-0.0237043,0.1683205,0.,0.,0.,0.2573828,-0.3054013,0.100859 1,0.,0.1008609,-0.1888916,0.,0.,0.,-0.1248963,0.1820231,0.0000105,0.,- 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825,0.00010868,0.,0.,-0.00021737,0.,0.,-0.00000988,0.,0.00000856,0.000 00494,0.,-0.00000856,0.00000494,0.|||@ You never know when you're making a memory. -- Rickie Lee Jones Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 16:32:13 2018.