Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6724. 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 09-May-2018 ****************************************** %chk=H:\2ndyearlab\borazine\IGE_borazine_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 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=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------ Borazine frequency ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 2.09511 -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 -2.291419 1.322951 0.000000 5 1 0 0.000000 2.419229 0.000000 6 1 0 2.291419 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 5.065132 4.582837 2.540163 0.000000 5 H 4.190228 5.065131 4.190228 2.540163 0.000000 6 H 2.540163 4.582837 5.065132 4.582838 2.540163 7 B 2.108970 3.597947 3.870197 3.597948 2.108970 8 B 3.870197 3.597947 2.108970 1.194935 2.108970 9 B 2.108970 1.194934 2.108970 3.597948 3.870197 10 N 3.353980 4.055386 3.353980 2.293052 1.009745 11 N 1.009745 2.293052 3.353980 4.055387 3.353980 12 N 3.353980 2.293052 1.009745 2.293052 3.353980 6 7 8 9 10 6 H 0.000000 7 B 1.194935 0.000000 8 B 3.597948 2.513150 0.000000 9 B 3.597948 2.513150 2.513150 0.000000 10 N 2.293052 1.430677 1.430677 2.860452 0.000000 11 N 2.293052 1.430677 2.860452 1.430677 2.441298 12 N 4.055387 2.860452 1.430677 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -242.684599012 A.U. after 11 cycles NFock= 11 Conv=0.35D-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=33414918. 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 8.19D-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= 3.04D-05 9.30D-04. 15 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 1.10D-07 4.71D-05. 10 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 1.81D-10 2.31D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 3.58D-13 1.02D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-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 -- -14.31547 -14.31547 -14.31546 -6.74680 -6.74680 Alpha occ. eigenvalues -- -6.74680 -0.88851 -0.83512 -0.83512 -0.55132 Alpha occ. eigenvalues -- -0.52455 -0.52455 -0.43400 -0.43400 -0.43197 Alpha occ. eigenvalues -- -0.38649 -0.36130 -0.31995 -0.31995 -0.27591 Alpha occ. eigenvalues -- -0.27591 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08952 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12495 0.16900 0.19643 0.19643 0.24253 Alpha virt. eigenvalues -- 0.27182 0.27182 0.28696 0.34561 0.34561 Alpha virt. eigenvalues -- 0.42103 0.45498 0.45498 0.47911 0.47911 Alpha virt. eigenvalues -- 0.50084 0.55303 0.55303 0.63673 0.67009 Alpha virt. eigenvalues -- 0.76392 0.76392 0.79018 0.79018 0.83802 Alpha virt. eigenvalues -- 0.83802 0.87426 0.88027 0.88495 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07219 1.07219 1.09347 Alpha virt. eigenvalues -- 1.11081 1.12903 1.20957 1.20957 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30855 1.30855 1.31028 1.42170 Alpha virt. eigenvalues -- 1.42170 1.49852 1.66268 1.74471 1.74471 Alpha virt. eigenvalues -- 1.80264 1.80264 1.84795 1.84795 1.91397 Alpha virt. eigenvalues -- 1.93277 1.93277 1.98903 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29921 2.32516 2.33069 2.33069 2.34731 Alpha virt. eigenvalues -- 2.34731 2.35656 2.37692 2.37692 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 -- 2.90128 3.11326 3.14820 3.14820 3.15236 Alpha virt. eigenvalues -- 3.44217 3.44217 3.56571 3.62911 3.62911 Alpha virt. eigenvalues -- 4.02026 4.16617 4.16617 4.31299 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A1')--O (A1')--O (E')--O Eigenvalues -- -14.31547 -14.31547 -14.31546 -6.74680 -6.74680 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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0.32852 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 0.09580 113 3PY 0.00000 0.00000 0.09665 114 3PZ 0.00000 0.00000 0.00000 0.32852 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 0.55190 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 0.55190 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 0.55190 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 0.25162 36 3S 0.24549 37 3PX 0.09913 38 3PY 0.05926 39 3PZ 0.16730 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 0.25162 51 3S 0.24549 52 3PX 0.09913 53 3PY 0.05926 54 3PZ 0.16730 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 0.25162 66 3S 0.24549 67 3PX 0.03932 68 3PY 0.11907 69 3PZ 0.16730 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 0.77182 78 2PX 0.88743 79 2PY 0.80676 80 2PZ 0.86380 81 3S 0.79864 82 3PX 0.33532 83 3PY 0.35004 84 3PZ 0.68627 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 0.77182 93 2PX 0.82692 94 2PY 0.86726 95 2PZ 0.86380 96 3S 0.79864 97 3PX 0.34636 98 3PY 0.33900 99 3PZ 0.68627 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 0.77182 108 2PX 0.82692 109 2PY 0.86726 110 2PZ 0.86380 111 3S 0.79864 112 3PX 0.34636 113 3PY 0.33900 114 3PZ 0.68627 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 0.455295 -0.003445 -0.000107 0.000008 -0.000107 -0.003445 2 H -0.003445 0.779577 -0.003445 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003445 0.455295 -0.003445 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003445 0.779577 -0.003445 -0.000098 5 H -0.000107 0.000008 -0.000107 -0.003445 0.455295 -0.003445 6 H -0.003445 -0.000098 0.000008 -0.000098 -0.003445 0.779577 7 B -0.030042 0.002907 0.000832 0.002907 -0.030042 0.383124 8 B 0.000832 0.002907 -0.030042 0.383124 -0.030042 0.002907 9 B -0.030042 0.383124 -0.030042 0.002907 0.000832 0.002907 10 N 0.002242 -0.000062 0.002242 -0.037325 0.356186 -0.037325 11 N 0.356186 -0.037325 0.002242 -0.000062 0.002242 -0.037325 12 N 0.002242 -0.037325 0.356186 -0.037325 0.002242 -0.000062 7 8 9 10 11 12 1 H -0.030042 0.000832 -0.030042 0.002242 0.356186 0.002242 2 H 0.002907 0.002907 0.383124 -0.000062 -0.037325 -0.037325 3 H 0.000832 -0.030042 -0.030042 0.002242 0.002242 0.356186 4 H 0.002907 0.383124 0.002907 -0.037325 -0.000062 -0.037325 5 H -0.030042 -0.030042 0.000832 0.356186 0.002242 0.002242 6 H 0.383124 0.002907 0.002907 -0.037325 -0.037325 -0.000062 7 B 3.477661 -0.009026 -0.009026 0.460176 0.460176 -0.017040 8 B -0.009026 3.477661 -0.009026 0.460176 -0.017040 0.460176 9 B -0.009026 -0.009026 3.477661 -0.017040 0.460176 0.460176 10 N 0.460176 0.460176 -0.017040 6.335062 -0.026639 -0.026639 11 N 0.460176 -0.017040 0.460176 -0.026639 6.335062 -0.026639 12 N -0.017040 0.460176 0.460176 -0.026639 -0.026639 6.335062 Mulliken charges: 1 1 H 0.250385 2 H -0.086725 3 H 0.250385 4 H -0.086725 5 H 0.250385 6 H -0.086725 7 B 0.307394 8 B 0.307394 9 B 0.307394 10 N -0.471053 11 N -0.471053 12 N -0.471053 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220669 8 B 0.220669 9 B 0.220669 10 N -0.220669 11 N -0.220669 12 N -0.220669 APT charges: 1 1 H 0.188874 2 H -0.206394 3 H 0.188874 4 H -0.206392 5 H 0.188870 6 H -0.206392 7 B 0.837951 8 B 0.837951 9 B 0.837969 10 N -0.820431 11 N -0.820440 12 N -0.820440 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B 0.631559 8 B 0.631559 9 B 0.631575 10 N -0.631561 11 N -0.631566 12 N -0.631566 Electronic spatial extent (au): = 476.2650 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= -33.2432 YY= -33.2432 ZZ= -36.8218 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1929 YY= 1.1929 ZZ= -2.3857 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3916 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3916 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8724 YYYY= -303.8724 ZZZZ= -36.6062 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2908 XXZZ= -61.7561 YYZZ= -61.7561 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977424100254D+02 E-N=-9.594869961559D+02 KE= 2.403795128338D+02 Symmetry A1 KE= 1.512549337120D+02 Symmetry A2 KE= 2.950880169789D+00 Symmetry B1 KE= 8.093660296071D+01 Symmetry B2 KE= 5.237095991255D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -14.315468 21.954832 2 (E')--O -14.315468 21.954832 3 (A1')--O -14.315465 21.954764 4 (A1')--O -6.746803 10.796651 5 (E')--O -6.746795 10.794927 6 (E')--O -6.746795 10.794927 7 (A1')--O -0.888513 1.824982 8 (E')--O -0.835120 1.979202 9 (E')--O -0.835120 1.979202 10 (A1')--O -0.551318 1.276463 11 (E')--O -0.524546 1.473058 12 (E')--O -0.524546 1.473058 13 (E')--O -0.433998 1.481273 14 (E')--O -0.433998 1.481273 15 (A2')--O -0.431975 1.596566 16 (A1')--O -0.386489 0.902872 17 (A2")--O -0.361297 1.143108 18 (E')--O -0.319948 1.188443 19 (E')--O -0.319948 1.188443 20 (E")--O -0.275905 1.475440 21 (E")--O -0.275905 1.475440 22 (E")--V 0.024216 1.052947 23 (E")--V 0.024216 1.052947 24 (A1')--V 0.089521 1.039950 25 (E')--V 0.118241 1.085615 26 (E')--V 0.118241 1.085615 27 (A2")--V 0.124945 1.392390 28 (A1')--V 0.169002 1.091888 29 (E')--V 0.196429 1.111791 30 (E')--V 0.196429 1.111791 31 (A2')--V 0.242525 0.752746 32 (E')--V 0.271824 1.069804 33 (E')--V 0.271824 1.069804 34 (A1')--V 0.286958 1.027074 35 (E')--V 0.345614 1.607845 36 (E')--V 0.345614 1.607845 37 (A2")--V 0.421031 1.588795 38 (E')--V 0.454978 1.253642 39 (E')--V 0.454978 1.253642 40 (E")--V 0.479114 1.517024 41 (E")--V 0.479114 1.517024 42 (A1')--V 0.500839 1.391336 43 (E')--V 0.553028 2.133015 44 (E')--V 0.553028 2.133015 45 (A1')--V 0.636730 3.007780 46 (A2')--V 0.670093 2.913784 47 (E')--V 0.763916 2.073355 48 (E')--V 0.763916 2.073355 49 (E")--V 0.790181 2.857764 50 (E")--V 0.790181 2.857764 51 (E')--V 0.838019 2.552377 52 (E')--V 0.838019 2.552377 53 (A1')--V 0.874260 1.927215 54 (A2")--V 0.880272 2.876436 55 (A1')--V 0.884948 2.846297 56 (E')--V 0.889110 2.602034 57 (E')--V 0.889110 2.602034 58 (A2')--V 1.020900 2.261559 59 (E')--V 1.072193 2.407035 60 (E')--V 1.072193 2.407035 61 (A1")--V 1.093471 2.039151 62 (A1')--V 1.110811 2.632539 63 (A2")--V 1.129032 2.032559 64 (E")--V 1.209574 2.101112 65 (E")--V 1.209574 2.101112 66 (E')--V 1.247118 2.313108 67 (E')--V 1.247118 2.313108 68 (E")--V 1.308546 2.291375 69 (E")--V 1.308546 2.291375 70 (A1')--V 1.310281 2.176816 71 (E')--V 1.421700 2.745386 72 (E')--V 1.421700 2.745386 73 (A1')--V 1.498515 2.514566 74 (A2')--V 1.662677 3.325404 75 (E')--V 1.744710 3.159528 76 (E')--V 1.744710 3.159528 77 (E')--V 1.802642 3.023586 78 (E')--V 1.802642 3.023586 79 (E")--V 1.847945 2.817959 80 (E")--V 1.847945 2.817959 81 (A2")--V 1.913971 2.886399 82 (E')--V 1.932769 3.310351 83 (E')--V 1.932769 3.310351 84 (A1')--V 1.989033 3.270340 85 (E")--V 2.148707 3.311188 86 (E")--V 2.148707 3.311188 87 (A2')--V 2.299213 3.603818 88 (A2")--V 2.325157 3.124083 89 (E')--V 2.330692 3.547967 90 (E')--V 2.330692 3.547967 91 (E")--V 2.347315 3.141237 92 (E")--V 2.347315 3.141237 93 (A1')--V 2.356556 3.796375 94 (E')--V 2.376922 3.711595 95 (E')--V 2.376922 3.711595 96 (A2')--V 2.441119 3.419803 97 (A1")--V 2.472430 3.627336 98 (E')--V 2.496159 3.784000 99 (E')--V 2.496159 3.784000 100 (E")--V 2.598349 3.553887 101 (E")--V 2.598349 3.553887 102 (E')--V 2.711181 4.140350 103 (E')--V 2.711181 4.140350 104 (A2")--V 2.735246 3.729290 105 (E')--V 2.900519 4.501312 106 (E')--V 2.900519 4.501312 107 (A1')--V 2.901284 4.661242 108 (A2')--V 3.113256 4.563973 109 (E')--V 3.148201 4.609151 110 (E')--V 3.148201 4.609151 111 (A1')--V 3.152362 5.005712 112 (E')--V 3.442165 5.692335 113 (E')--V 3.442165 5.692335 114 (A1')--V 3.565713 6.697009 115 (E')--V 3.629113 7.638141 116 (E')--V 3.629113 7.638141 117 (A1')--V 4.020259 7.867444 118 (E')--V 4.166175 9.795186 119 (E')--V 4.166175 9.795186 120 (A1')--V 4.312994 8.870613 Total kinetic energy from orbitals= 2.403795128338D+02 Exact polarizability: 62.447 0.000 62.446 0.000 0.000 27.641 Approx polarizability: 84.828 0.000 84.828 0.000 0.000 40.291 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Borazine frequency Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.56573 0.16528 2 H 1 S Ryd( 2S) 0.00101 0.62899 3 H 1 px Ryd( 2p) 0.00049 2.94723 4 H 1 py Ryd( 2p) 0.00040 2.65616 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 0.73747 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 0.62899 13 H 3 px Ryd( 2p) 0.00049 2.94723 14 H 3 py Ryd( 2p) 0.00040 2.65616 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 0.73747 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 0.62899 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 0.73747 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 0.77014 34 B 7 S Ryd( 4S) 0.00018 3.14038 35 B 7 px Val( 2p) 0.68983 0.19761 36 B 7 px Ryd( 3p) 0.00365 0.57867 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) 0.37017 0.01426 40 B 7 pz Ryd( 3p) 0.00048 0.44322 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 1.56177 44 B 7 dx2y2 Ryd( 3d) 0.00177 2.08651 45 B 7 dz2 Ryd( 3d) 0.00050 1.90432 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 0.77014 49 B 8 S Ryd( 4S) 0.00018 3.14038 50 B 8 px Val( 2p) 0.68983 0.19761 51 B 8 px Ryd( 3p) 0.00365 0.57867 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) 0.37017 0.01426 55 B 8 pz Ryd( 3p) 0.00048 0.44322 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 1.56177 59 B 8 dx2y2 Ryd( 3d) 0.00177 2.08651 60 B 8 dz2 Ryd( 3d) 0.00050 1.90432 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 0.77014 64 B 9 S Ryd( 4S) 0.00018 3.14038 65 B 9 px Val( 2p) 0.47898 0.19159 66 B 9 px Ryd( 3p) 0.00486 0.44922 67 B 9 py Val( 2p) 0.76011 0.19962 68 B 9 py Ryd( 3p) 0.00325 0.62182 69 B 9 pz Val( 2p) 0.37017 0.01426 70 B 9 pz Ryd( 3p) 0.00048 0.44322 71 B 9 dxy Ryd( 3d) 0.00190 2.02963 72 B 9 dxz Ryd( 3d) 0.00117 1.57971 73 B 9 dyz Ryd( 3d) 0.00057 1.50796 74 B 9 dx2y2 Ryd( 3d) 0.00136 2.25713 75 B 9 dz2 Ryd( 3d) 0.00050 1.90432 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 1.59066 79 N 10 S Ryd( 4S) 0.00002 3.78953 80 N 10 px Val( 2p) 1.60172 -0.28166 81 N 10 px Ryd( 3p) 0.00094 1.15451 82 N 10 py Val( 2p) 1.48619 -0.22333 83 N 10 py Ryd( 3p) 0.00238 1.28099 84 N 10 pz Val( 2p) 1.62704 -0.22312 85 N 10 pz Ryd( 3p) 0.00005 0.82006 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 2.73148 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 1.59066 94 N 11 S Ryd( 4S) 0.00002 3.78953 95 N 11 px Val( 2p) 1.51507 -0.23791 96 N 11 px Ryd( 3p) 0.00202 1.24937 97 N 11 py Val( 2p) 1.57284 -0.26707 98 N 11 py Ryd( 3p) 0.00130 1.18613 99 N 11 pz Val( 2p) 1.62704 -0.22312 100 N 11 pz Ryd( 3p) 0.00005 0.82006 101 N 11 dxy Ryd( 3d) 0.00033 2.68401 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 1.59066 109 N 12 S Ryd( 4S) 0.00002 3.78953 110 N 12 px Val( 2p) 1.51507 -0.23791 111 N 12 px Ryd( 3p) 0.00202 1.24937 112 N 12 py Val( 2p) 1.57284 -0.26707 113 N 12 py Ryd( 3p) 0.00130 1.18613 114 N 12 pz Val( 2p) 1.62704 -0.22312 115 N 12 pz Ryd( 3p) 0.00005 0.82006 116 N 12 dxy Ryd( 3d) 0.00033 2.68401 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 -0.07654 0.00000 1.07585 0.00069 1.07654 H 3 0.43198 0.00000 0.56573 0.00228 0.56802 H 4 -0.07654 0.00000 1.07585 0.00069 1.07654 H 5 0.43198 0.00000 0.56573 0.00228 0.56802 H 6 -0.07654 0.00000 1.07585 0.00069 1.07654 B 7 0.74697 1.99917 2.23866 0.01520 4.25303 B 8 0.74697 1.99917 2.23866 0.01520 4.25303 B 9 0.74697 1.99917 2.23866 0.01520 4.25303 N 10 -1.10241 1.99943 6.09820 0.00478 8.10241 N 11 -1.10241 1.99943 6.09820 0.00478 8.10241 N 12 -1.10241 1.99943 6.09820 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 40.69824 1.30176 6 12 0 3 3 3 0.03 2(2) 1.90 40.69824 1.30176 6 12 0 3 3 3 0.03 3(1) 1.80 41.27972 0.72028 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28392 ( 97.613% of 30) ================== ============================ Total Lewis 41.27972 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67703 ( 1.612% of 42) Rydberg non-Lewis 0.04325 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72028 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98495) BD ( 1) H 1 - N 11 ( 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 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 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 12 ( 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 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 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 0.0131 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 11 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.0224 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 9. (1.82090) BD ( 2) B 7 - N 11 ( 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 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 -0.0037 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 12 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.0224 -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 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. (1.98438) 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 15. (1.82090) 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 -0.0477 0.0386 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 0.0042 0.0019 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 -0.0002 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%)p64.91( 98.48%) 26. (0.00026) RY*( 1) H 2 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 -0.0348 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%)p64.91( 98.48%) 34. (0.00026) 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%)p64.91( 98.48%) 42. (0.00026) 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 -0.7743 -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 -0.0161 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 0.2761 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 0.1351 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( 63.23%)d 0.58( 36.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7952 0.0000 -0.5341 -0.2871 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( 36.89%)d 1.71( 63.11%) 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 0.7743 -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 0.0161 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 -0.2761 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 0.1351 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( 63.23%)d 0.58( 36.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7952 0.0000 0.5157 -0.3190 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( 36.89%)d 1.71( 63.11%) 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 0.8941 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4422 -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 -0.0161 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 -0.1713 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 0.1351 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( 63.23%)d 0.58( 36.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7952 0.0000 0.0184 0.6061 0.0000 0.0000 73. (0.00000) RY*( 8) B 9 s( 0.00%)p 1.00( 36.89%)d 1.71( 63.11%) 74. (0.00000) RY*( 9) B 9 s( 26.31%)p 0.57( 14.96%)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 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0000 0.0000 0.0039 0.9617 0.0000 0.0000 0.0000 0.0000 0.0000 0.2606 -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 0.8798 0.1931 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( 58.09%)d 0.72( 41.91%) 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( 0.23%) 83. (0.00000) RY*( 8) N 10 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 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%)d17.79( 94.64%) 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 0.0034 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 0.8798 0.1931 0.0044 0.0296 -0.0025 -0.0171 0.0000 0.0000 -0.3285 0.0000 0.0000 0.1897 -0.2086 89. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 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( 41.91%)d 1.39( 58.09%) 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( 5.27%)p 0.01( 0.03%)d17.98( 94.70%) 96. (0.00156) RY*( 1) N 12 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 -0.0034 -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 0.8798 0.1931 -0.0044 -0.0296 -0.0025 -0.0171 0.0000 0.0000 0.3285 0.0000 0.0000 0.1897 -0.2086 99. (0.00009) RY*( 4) N 12 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 100. (0.00004) RY*( 5) N 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 101. (0.00003) RY*( 6) N 12 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 102. (0.00002) RY*( 7) N 12 s( 99.68%)p 0.00( 0.11%)d 0.00( 0.22%) 103. (0.00000) RY*( 8) N 12 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 104. (0.00001) RY*( 9) N 12 s( 13.28%)p 0.54( 7.22%)d 5.99( 79.50%) 105. (0.00001) RY*(10) N 12 s( 5.27%)p 0.01( 0.03%)d17.98( 94.70%) 106. (0.01234) BD*( 1) H 1 - N 11 ( 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 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 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 12 ( 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 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 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 0.0131 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 11 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.0224 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 114. (0.17642) BD*( 2) B 7 - N 11 ( 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 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 -0.0037 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 12 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.0224 -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 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. (0.01539) 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 120. (0.17642) 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 -0.0477 0.0386 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 0.0042 0.0019 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 90.0 151.4 90.0 149.1 2.3 90.0 335.5 4.1 8. BD ( 1) B 7 - N 11 90.0 268.6 90.0 270.9 2.3 90.0 84.5 4.1 9. BD ( 2) B 7 - N 11 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 12 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 31.4 90.0 29.1 2.3 90.0 215.5 4.1 14. BD ( 1) B 9 - N 12 90.0 148.6 90.0 150.9 2.3 90.0 324.5 4.1 15. BD ( 2) B 9 - N 12 90.0 148.6 0.0 0.0 90.0 0.0 0.0 90.0 114. BD*( 2) B 7 - N 11 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 90.0 120. BD*( 2) B 9 - N 12 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 11 / 46. RY*( 1) B 7 0.90 1.53 0.033 1. BD ( 1) H 1 - N 11 / 66. RY*( 1) B 9 0.90 1.53 0.033 1. BD ( 1) H 1 - N 11 /112. BD*( 1) B 7 - N 10 1.83 1.12 0.040 1. BD ( 1) H 1 - N 11 /113. BD*( 1) B 7 - N 11 1.12 1.12 0.032 1. BD ( 1) H 1 - N 11 /118. BD*( 1) B 9 - N 11 1.12 1.12 0.032 1. BD ( 1) H 1 - N 11 /119. BD*( 1) B 9 - N 12 1.83 1.12 0.040 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 11 3.38 0.91 0.050 2. BD ( 1) H 2 - B 9 /117. BD*( 1) B 8 - N 12 3.38 0.91 0.050 3. BD ( 1) H 3 - N 12 / 56. RY*( 1) B 8 0.90 1.53 0.033 3. BD ( 1) H 3 - N 12 / 66. RY*( 1) B 9 0.90 1.53 0.033 3. BD ( 1) H 3 - N 12 /115. BD*( 1) B 8 - N 10 1.83 1.12 0.040 3. BD ( 1) H 3 - N 12 /117. BD*( 1) B 8 - N 12 1.12 1.12 0.032 3. BD ( 1) H 3 - N 12 /118. BD*( 1) B 9 - N 11 1.83 1.12 0.040 3. BD ( 1) H 3 - N 12 /119. BD*( 1) B 9 - N 12 1.12 1.12 0.032 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 / 96. RY*( 1) N 12 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 /119. BD*( 1) B 9 - N 12 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 11 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 12 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 / 86. RY*( 1) N 11 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 /118. BD*( 1) B 9 - N 11 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 11 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 12 0.63 1.19 0.025 8. BD ( 1) B 7 - N 11 / 67. RY*( 2) B 9 1.29 1.11 0.034 8. BD ( 1) B 7 - N 11 /106. BD*( 1) H 1 - N 11 1.64 1.18 0.039 8. BD ( 1) B 7 - N 11 /107. BD*( 1) H 2 - B 9 1.52 1.20 0.038 8. BD ( 1) B 7 - N 11 /110. BD*( 1) H 5 - N 10 1.89 1.18 0.042 8. BD ( 1) B 7 - N 11 /118. BD*( 1) B 9 - N 11 5.00 1.19 0.069 8. BD ( 1) B 7 - N 11 /119. BD*( 1) B 9 - N 12 0.63 1.19 0.025 9. BD ( 2) B 7 - N 11 / 23. RY*( 2) H 1 0.74 2.54 0.040 9. BD ( 2) B 7 - N 11 / 68. RY*( 3) B 9 0.95 1.85 0.039 9. BD ( 2) B 7 - N 11 / 72. RY*( 7) B 9 1.17 1.08 0.033 9. BD ( 2) B 7 - N 11 /114. BD*( 2) B 7 - N 11 0.72 0.33 0.014 9. BD ( 2) B 7 - N 11 /120. BD*( 2) B 9 - N 12 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 12 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 11 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 1.17 1.08 0.033 11. BD ( 2) B 8 - N 10 /114. BD*( 2) B 7 - N 11 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 12 / 67. RY*( 2) B 9 1.29 1.11 0.034 12. BD ( 1) B 8 - N 12 /107. BD*( 1) H 2 - B 9 1.52 1.20 0.038 12. BD ( 1) B 8 - N 12 /108. BD*( 1) H 3 - N 12 1.64 1.18 0.039 12. BD ( 1) B 8 - N 12 /110. BD*( 1) H 5 - N 10 1.89 1.18 0.042 12. BD ( 1) B 8 - N 12 /118. BD*( 1) B 9 - N 11 0.63 1.19 0.025 12. BD ( 1) B 8 - N 12 /119. BD*( 1) B 9 - N 12 5.00 1.19 0.069 13. BD ( 1) B 9 - N 11 / 47. RY*( 2) B 7 1.29 1.11 0.034 13. BD ( 1) B 9 - N 11 /106. BD*( 1) H 1 - N 11 1.64 1.18 0.039 13. BD ( 1) B 9 - N 11 /108. BD*( 1) H 3 - N 12 1.89 1.18 0.042 13. BD ( 1) B 9 - N 11 /111. BD*( 1) H 6 - B 7 1.52 1.20 0.038 13. BD ( 1) B 9 - N 11 /112. BD*( 1) B 7 - N 10 0.63 1.19 0.025 13. BD ( 1) B 9 - N 11 /113. BD*( 1) B 7 - N 11 5.00 1.19 0.069 14. BD ( 1) B 9 - N 12 / 57. RY*( 2) B 8 1.29 1.11 0.034 14. BD ( 1) B 9 - N 12 /106. BD*( 1) H 1 - N 11 1.89 1.18 0.042 14. BD ( 1) B 9 - N 12 /108. BD*( 1) H 3 - N 12 1.64 1.18 0.039 14. BD ( 1) B 9 - N 12 /109. BD*( 1) H 4 - B 8 1.52 1.20 0.038 14. BD ( 1) B 9 - N 12 /115. BD*( 1) B 8 - N 10 0.63 1.19 0.025 14. BD ( 1) B 9 - N 12 /117. BD*( 1) B 8 - N 12 5.00 1.19 0.069 15. BD ( 2) B 9 - N 12 / 31. RY*( 2) H 3 0.74 2.54 0.040 15. BD ( 2) B 9 - N 12 / 58. RY*( 3) B 8 0.95 1.85 0.039 15. BD ( 2) B 9 - N 12 / 62. RY*( 7) B 8 1.17 1.08 0.033 15. BD ( 2) B 9 - N 12 /116. BD*( 2) B 8 - N 10 37.57 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 /106. BD*( 1) H 1 - N 11 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 /118. BD*( 1) B 9 - N 11 2.03 7.16 0.108 17. CR ( 1) B 8 /108. BD*( 1) H 3 - N 12 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 /119. BD*( 1) B 9 - N 12 2.03 7.16 0.108 18. CR ( 1) B 9 /106. BD*( 1) H 1 - N 11 0.94 7.14 0.074 18. CR ( 1) B 9 /108. BD*( 1) H 3 - N 12 0.94 7.14 0.074 18. CR ( 1) B 9 /113. BD*( 1) B 7 - N 11 2.03 7.16 0.108 18. CR ( 1) B 9 /117. BD*( 1) B 8 - N 12 2.03 7.16 0.108 19. CR ( 1) N 10 / 47. RY*( 2) B 7 1.82 14.56 0.145 19. CR ( 1) N 10 / 57. RY*( 2) B 8 1.82 14.56 0.145 19. CR ( 1) N 10 /112. BD*( 1) B 7 - N 10 0.75 14.64 0.094 19. CR ( 1) N 10 /115. BD*( 1) B 8 - N 10 0.75 14.64 0.094 20. CR ( 1) N 11 / 47. RY*( 2) B 7 1.82 14.56 0.145 20. CR ( 1) N 11 / 67. RY*( 2) B 9 1.82 14.56 0.145 20. CR ( 1) N 11 /113. BD*( 1) B 7 - N 11 0.75 14.64 0.094 20. CR ( 1) N 11 /118. BD*( 1) B 9 - N 11 0.75 14.64 0.094 21. CR ( 1) N 12 / 57. RY*( 2) B 8 1.82 14.56 0.145 21. CR ( 1) N 12 / 67. RY*( 2) B 9 1.82 14.56 0.145 21. CR ( 1) N 12 /117. BD*( 1) B 8 - N 12 0.75 14.64 0.094 21. CR ( 1) N 12 /119. BD*( 1) B 9 - N 12 0.75 14.64 0.094 114. BD*( 2) B 7 - N 11 / 48. RY*( 3) B 7 0.52 1.51 0.084 114. BD*( 2) B 7 - N 11 / 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 0.104 120. 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 1.60 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 11 1.98495 -0.61481 112(v),119(v),113(g),118(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 12 1.98495 -0.61481 115(v),118(v),117(g),119(g) 56(v),66(v) 4. BD ( 1) H 4 - B 8 1.98670 -0.40393 112(v),119(v),76(v),96(v) 5. BD ( 1) H 5 - N 10 1.98495 -0.61481 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),118(v),76(v),86(v) 7. BD ( 1) B 7 - N 10 1.98438 -0.68871 115(g),106(v),110(g),109(v) 57(v),117(v) 8. BD ( 1) B 7 - N 11 1.98438 -0.68871 118(g),110(v),106(g),107(v) 67(v),119(v) 9. BD ( 2) B 7 - N 11 1.82090 -0.27139 120(v),72(v),68(v),23(v) 114(g) 10. BD ( 1) B 8 - N 10 1.98438 -0.68871 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 12 1.98438 -0.68871 119(g),110(v),108(g),107(v) 67(v),118(v) 13. BD ( 1) B 9 - N 11 1.98438 -0.68871 113(g),108(v),106(g),111(v) 47(v),112(v) 14. BD ( 1) B 9 - N 12 1.98438 -0.68871 117(g),106(v),108(g),109(v) 57(v),115(v) 15. BD ( 2) B 9 - N 12 1.82090 -0.27139 116(v),62(v),58(v),31(v) 120(g) 16. CR ( 1) B 7 1.99917 -6.65247 115(v),118(v),106(v),110(v) 17. CR ( 1) B 8 1.99917 -6.65247 112(v),119(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 47(v),67(v),113(g),118(g) 21. CR ( 1) N 12 1.99943 -14.13097 57(v),67(v),117(g),119(g) 22. RY*( 1) H 1 0.00102 0.69912 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 3.01238 26. RY*( 1) H 2 0.00026 0.73512 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 0.69912 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 3.01238 34. RY*( 1) H 4 0.00026 0.73512 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 0.69912 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 3.01238 42. RY*( 1) H 6 0.00026 0.73512 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 0.91846 47. RY*( 2) B 7 0.00272 0.42622 48. RY*( 3) B 7 0.00202 1.57571 49. RY*( 4) B 7 0.00072 0.92291 50. RY*( 5) B 7 0.00042 2.00894 51. RY*( 6) B 7 0.00021 2.78017 52. RY*( 7) B 7 0.00012 0.81066 53. RY*( 8) B 7 0.00000 2.16661 54. RY*( 9) B 7 0.00000 1.14395 55. RY*( 10) B 7 0.00001 1.89134 56. RY*( 1) B 8 0.00332 0.91846 57. RY*( 2) B 8 0.00272 0.42622 58. RY*( 3) B 8 0.00202 1.57571 59. RY*( 4) B 8 0.00072 0.92291 60. RY*( 5) B 8 0.00042 2.00894 61. RY*( 6) B 8 0.00021 2.78017 62. RY*( 7) B 8 0.00012 0.81066 63. RY*( 8) B 8 0.00000 2.16661 64. RY*( 9) B 8 0.00000 1.14395 65. RY*( 10) B 8 0.00001 1.89134 66. RY*( 1) B 9 0.00332 0.91846 67. RY*( 2) B 9 0.00272 0.42622 68. RY*( 3) B 9 0.00202 1.57571 69. RY*( 4) B 9 0.00072 0.92291 70. RY*( 5) B 9 0.00042 2.00894 71. RY*( 6) B 9 0.00021 2.78017 72. RY*( 7) B 9 0.00012 0.81066 73. RY*( 8) B 9 0.00000 1.14395 74. RY*( 9) B 9 0.00000 2.16896 75. RY*( 10) B 9 0.00001 1.88899 76. RY*( 1) N 10 0.00156 1.47218 77. RY*( 2) N 10 0.00095 1.19036 78. RY*( 3) N 10 0.00010 2.12744 79. RY*( 4) N 10 0.00009 1.25288 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 3.43739 83. RY*( 8) N 10 0.00000 1.51109 84. RY*( 9) N 10 0.00001 2.49541 85. RY*( 10) N 10 0.00001 2.22083 86. RY*( 1) N 11 0.00156 1.47218 87. RY*( 2) N 11 0.00095 1.19036 88. RY*( 3) N 11 0.00010 2.12744 89. RY*( 4) N 11 0.00009 1.25288 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 3.44086 93. RY*( 8) N 11 0.00000 1.51109 94. RY*( 9) N 11 0.00001 2.49073 95. RY*( 10) N 11 0.00001 2.22205 96. RY*( 1) N 12 0.00156 1.47218 97. RY*( 2) N 12 0.00095 1.19036 98. RY*( 3) N 12 0.00010 2.12744 99. RY*( 4) N 12 0.00009 1.25288 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 3.44086 103. RY*( 8) N 12 0.00000 1.51109 104. RY*( 9) N 12 0.00001 2.49073 105. RY*( 10) N 12 0.00001 2.22205 106. BD*( 1) H 1 - N 11 0.01234 0.49138 107. BD*( 1) H 2 - B 9 0.00614 0.50974 108. BD*( 1) H 3 - N 12 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 0.50519 113. BD*( 1) B 7 - N 11 0.01539 0.50519 114. BD*( 2) B 7 - N 11 0.17642 0.06321 120(v),116(v),52(g),48(g) 115. BD*( 1) B 8 - N 10 0.01539 0.50519 116. BD*( 2) B 8 - N 10 0.17642 0.06321 114(v),120(v),62(g),58(g) 117. BD*( 1) B 8 - N 12 0.01539 0.50519 118. BD*( 1) B 9 - N 11 0.01539 0.50519 119. BD*( 1) B 9 - N 12 0.01539 0.50519 120. BD*( 2) B 9 - N 12 0.17642 0.06321 114(v),116(v),72(g),68(g) ------------------------------- Total Lewis 41.27972 ( 98.2850%) Valence non-Lewis 0.67703 ( 1.6120%) 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 --- -0.0272 -0.0123 -0.0040 3.0694 3.0949 4.1862 Low frequencies --- 289.7205 289.7212 404.4111 Diagonal vibrational polarizability: 7.3604335 7.3603113 14.1159323 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 -- 289.7204 289.7211 404.4111 Red. masses -- 2.9240 2.9240 1.9249 Frc consts -- 0.1446 0.1446 0.1855 IR Inten -- 0.0000 0.0000 23.5312 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.21 0.00 0.00 -0.17 0.00 0.00 0.16 2 1 0.00 0.00 -0.10 0.00 0.00 0.69 0.00 0.00 0.53 3 1 0.00 0.00 0.25 0.00 0.00 -0.10 0.00 0.00 0.16 4 1 0.00 0.00 -0.55 0.00 0.00 -0.43 0.00 0.00 0.53 5 1 0.00 0.00 -0.04 0.00 0.00 0.27 0.00 0.00 0.16 6 1 0.00 0.00 0.65 0.00 0.00 -0.26 0.00 0.00 0.53 7 5 0.00 0.00 0.21 0.00 0.00 -0.08 0.00 0.00 0.10 8 5 0.00 0.00 -0.18 0.00 0.00 -0.14 0.00 0.00 0.10 9 5 0.00 0.00 -0.03 0.00 0.00 0.22 0.00 0.00 0.10 10 7 0.00 0.00 -0.03 0.00 0.00 0.24 0.00 0.00 -0.13 11 7 0.00 0.00 -0.19 0.00 0.00 -0.15 0.00 0.00 -0.13 12 7 0.00 0.00 0.23 0.00 0.00 -0.09 0.00 0.00 -0.13 4 5 6 E' E' E" Frequencies -- 525.0748 525.0775 710.3323 Red. masses -- 6.4514 6.4514 1.1572 Frc consts -- 1.0480 1.0480 0.3440 IR Inten -- 0.6341 0.6343 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 -0.24 0.00 -0.29 0.03 0.00 0.00 0.00 0.76 2 1 -0.05 0.35 0.00 0.25 0.07 0.00 0.00 0.00 0.03 3 1 -0.01 -0.20 0.00 -0.32 -0.12 0.00 0.00 0.00 -0.59 4 1 -0.11 0.28 0.00 0.32 0.01 0.00 0.00 0.00 -0.13 5 1 0.04 -0.35 0.00 -0.18 -0.07 0.00 0.00 0.00 -0.17 6 1 -0.02 0.26 0.00 0.33 0.10 0.00 0.00 0.00 0.10 7 5 0.16 -0.05 0.00 0.28 0.21 0.00 0.00 0.00 -0.04 8 5 -0.26 0.03 0.00 0.19 -0.21 0.00 0.00 0.00 0.05 9 5 0.03 0.35 0.00 -0.13 0.07 0.00 0.00 0.00 -0.01 10 7 -0.04 -0.36 0.00 0.18 -0.07 0.00 0.00 0.00 0.02 11 7 0.28 0.00 0.00 -0.18 0.24 0.00 0.00 0.00 -0.07 12 7 -0.19 0.09 0.00 -0.27 -0.22 0.00 0.00 0.00 0.05 7 8 9 E" A2" A1' Frequencies -- 710.3343 732.4551 864.4401 Red. masses -- 1.1572 1.2622 7.4065 Frc consts -- 0.3440 0.3990 3.2609 IR Inten -- 0.0000 59.8767 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.24 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 -0.54 0.00 0.00 0.56 -0.36 -0.21 0.00 4 1 0.00 0.00 0.04 0.00 0.00 0.08 -0.02 0.01 0.00 5 1 0.00 0.00 0.78 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 -0.02 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 0.02 0.00 0.00 0.02 0.35 -0.20 0.00 12 7 0.00 0.00 0.05 0.00 0.00 0.02 -0.35 -0.20 0.00 10 11 12 E" E" A2" Frequencies -- 927.5569 927.5574 936.9381 Red. masses -- 1.4801 1.4801 1.4557 Frc consts -- 0.7503 0.7503 0.7529 IR Inten -- 0.0000 0.0000 236.1866 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.15 0.00 0.00 -0.11 0.00 0.00 -0.28 2 1 0.00 0.00 0.71 0.00 0.00 -0.32 0.00 0.00 0.49 3 1 0.00 0.00 -0.02 0.00 0.00 0.18 0.00 0.00 -0.28 4 1 0.00 0.00 -0.63 0.00 0.00 -0.45 0.00 0.00 0.49 5 1 0.00 0.00 0.17 0.00 0.00 -0.08 0.00 0.00 -0.28 6 1 0.00 0.00 -0.07 0.00 0.00 0.77 0.00 0.00 0.49 7 5 0.00 0.00 0.02 0.00 0.00 -0.17 0.00 0.00 -0.10 8 5 0.00 0.00 0.14 0.00 0.00 0.10 0.00 0.00 -0.10 9 5 0.00 0.00 -0.15 0.00 0.00 0.07 0.00 0.00 -0.10 10 7 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.06 11 7 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.06 12 7 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.06 13 14 15 ?A ?A ?A Frequencies -- 944.5037 944.5066 944.9347 Red. masses -- 1.6462 1.6462 5.7235 Frc consts -- 0.8653 0.8653 3.0110 IR Inten -- 0.0041 0.0040 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 0.18 0.00 0.04 0.22 0.00 0.01 0.00 0.00 2 1 -0.13 -0.13 0.00 0.69 -0.03 0.00 0.00 -0.42 0.00 3 1 -0.18 0.25 0.00 -0.03 -0.14 0.00 -0.01 0.00 0.00 4 1 0.34 0.42 0.00 0.14 0.45 0.00 -0.36 0.21 0.00 5 1 -0.06 -0.09 0.00 0.32 -0.02 0.00 0.00 0.01 0.00 6 1 -0.37 0.55 0.00 0.00 -0.27 0.00 0.36 0.21 0.00 7 5 -0.09 0.07 0.00 -0.09 -0.09 0.00 0.34 0.20 0.00 8 5 0.12 0.03 0.00 -0.05 0.11 0.00 -0.34 0.20 0.00 9 5 -0.02 -0.13 0.00 0.11 -0.02 0.00 0.00 -0.40 0.00 10 7 -0.01 -0.09 0.00 0.05 -0.02 0.00 0.00 -0.01 0.00 11 7 0.07 0.00 0.00 -0.04 0.06 0.00 -0.01 0.00 0.00 12 7 -0.05 0.02 0.00 -0.06 -0.06 0.00 0.01 0.00 0.00 16 17 18 A2' E' E' Frequencies -- 1051.8624 1080.6795 1080.6803 Red. masses -- 1.0306 1.2599 1.2599 Frc consts -- 0.6718 0.8669 0.8669 IR Inten -- 0.0000 0.1993 0.1994 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.26 0.00 0.02 0.10 0.00 0.31 0.53 0.00 2 1 0.49 0.00 0.00 -0.48 0.02 0.00 -0.19 -0.05 0.00 3 1 -0.15 0.26 0.00 0.22 -0.43 0.00 -0.22 0.32 0.00 4 1 -0.25 -0.43 0.00 -0.08 -0.04 0.00 -0.25 -0.45 0.00 5 1 0.30 0.00 0.00 0.58 0.01 0.00 0.22 -0.03 0.00 6 1 -0.25 0.43 0.00 -0.23 0.33 0.00 0.13 -0.30 0.00 7 5 0.00 -0.01 0.00 -0.04 0.00 0.00 -0.03 -0.03 0.00 8 5 0.00 0.01 0.00 -0.05 0.02 0.00 -0.01 -0.02 0.00 9 5 -0.01 0.00 0.00 -0.02 0.02 0.00 -0.01 -0.05 0.00 10 7 0.02 0.00 0.00 0.09 0.01 0.00 0.03 -0.03 0.00 11 7 -0.01 -0.02 0.00 -0.02 0.03 0.00 0.05 0.08 0.00 12 7 -0.01 0.02 0.00 0.02 -0.08 0.00 -0.05 0.04 0.00 19 20 21 A2' A2' E' Frequencies -- 1245.2907 1314.1070 1400.1413 Red. masses -- 4.3238 1.4703 1.9480 Frc consts -- 3.9506 1.4960 2.2501 IR Inten -- 0.0000 0.0000 10.9479 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 -0.11 -0.34 0.00 2 1 -0.28 0.00 0.00 -0.24 0.00 0.00 0.20 -0.09 0.00 3 1 -0.19 0.33 0.00 -0.26 0.44 0.00 0.30 -0.53 0.00 4 1 0.14 0.25 0.00 0.12 0.21 0.00 -0.06 -0.27 0.00 5 1 0.38 0.00 0.00 0.51 0.00 0.00 0.26 -0.08 0.00 6 1 0.14 -0.25 0.00 0.12 -0.21 0.00 0.22 -0.41 0.00 7 5 -0.14 0.25 0.00 0.01 -0.01 0.00 -0.11 0.17 0.00 8 5 -0.14 -0.25 0.00 0.01 0.01 0.00 0.11 0.07 0.00 9 5 0.29 0.00 0.00 -0.01 0.00 0.00 -0.09 -0.07 0.00 10 7 0.15 0.00 0.00 -0.11 0.00 0.00 -0.03 -0.07 0.00 11 7 -0.07 -0.13 0.00 0.05 0.09 0.00 0.08 0.00 0.00 12 7 -0.07 0.13 0.00 0.05 -0.09 0.00 -0.04 0.06 0.00 22 23 24 E' E' E' Frequencies -- 1400.1432 1492.2263 1492.2268 Red. masses -- 1.9481 4.2287 4.2287 Frc consts -- 2.2501 5.5479 5.5479 IR Inten -- 10.9514 493.9077 493.9044 Atom AN X Y Z X Y Z X Y Z 1 1 -0.30 -0.41 0.00 0.29 0.53 0.00 -0.13 -0.05 0.00 2 1 -0.42 -0.04 0.00 -0.16 0.15 0.00 -0.19 -0.13 0.00 3 1 -0.10 0.00 0.00 -0.18 0.14 0.00 0.26 -0.51 0.00 4 1 -0.24 -0.30 0.00 -0.09 -0.23 0.00 0.19 -0.06 0.00 5 1 -0.55 -0.04 0.00 0.39 -0.07 0.00 0.47 0.06 0.00 6 1 -0.11 -0.02 0.00 0.20 0.02 0.00 -0.06 0.24 0.00 7 5 -0.06 -0.05 0.00 0.09 0.16 0.00 0.18 -0.19 0.00 8 5 0.05 0.17 0.00 0.16 0.21 0.00 0.12 -0.12 0.00 9 5 0.18 -0.03 0.00 0.17 0.13 0.00 0.20 -0.11 0.00 10 7 0.07 -0.04 0.00 -0.18 -0.07 0.00 -0.22 0.06 0.00 11 7 -0.01 0.08 0.00 -0.15 -0.23 0.00 -0.06 0.09 0.00 12 7 -0.07 -0.05 0.00 -0.03 -0.13 0.00 -0.16 0.21 0.00 25 26 27 E' E' A1' Frequencies -- 2641.2570 2641.2574 2651.1705 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5159 4.5160 4.5592 IR Inten -- 283.5596 283.5590 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 2 1 0.00 0.78 0.00 0.00 0.21 0.00 0.00 0.57 0.00 3 1 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 4 1 -0.50 0.29 0.00 0.49 -0.29 0.00 0.50 -0.29 0.00 5 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 6 1 0.18 0.10 0.00 0.68 0.39 0.00 -0.50 -0.29 0.00 7 5 -0.02 -0.01 0.00 -0.06 -0.04 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 -0.07 0.00 0.00 -0.02 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 -- 3641.5406 3643.3658 3643.3662 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4132 8.4163 8.4163 IR Inten -- 0.0000 39.7109 39.7127 Atom AN X Y Z X Y Z X Y Z 1 1 0.50 -0.29 0.00 -0.19 0.11 0.00 0.68 -0.39 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 0.49 0.28 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 0.79 0.00 0.00 -0.20 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 -0.06 0.00 0.00 0.01 0.00 11 7 -0.04 0.02 0.00 0.01 -0.01 0.00 -0.05 0.03 0.00 12 7 0.04 0.02 0.00 -0.04 -0.02 0.00 -0.04 -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 -- 342.56063 342.56063 685.12126 X 0.82120 -0.57065 0.00000 Y 0.57065 0.82120 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 245813.9 (Joules/Mol) 58.75094 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.84 416.84 581.86 755.46 755.47 (Kelvin) 1022.01 1022.01 1053.84 1243.73 1334.55 1334.55 1348.04 1358.93 1358.93 1359.55 1513.39 1554.85 1554.86 1791.69 1890.70 2014.49 2014.49 2146.98 2146.98 3800.18 3800.18 3814.44 5239.36 5241.98 5241.98 Zero-point correction= 0.093626 (Hartree/Particle) Thermal correction to Energy= 0.098836 Thermal correction to Enthalpy= 0.099780 Thermal correction to Gibbs Free Energy= 0.067192 Sum of electronic and zero-point Energies= -242.590973 Sum of electronic and thermal Energies= -242.585763 Sum of electronic and thermal Enthalpies= -242.584819 Sum of electronic and thermal Free Energies= -242.617407 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.020 20.443 68.587 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.328 Vibrational 60.243 14.482 7.166 Vibration 1 0.686 1.693 1.476 Vibration 2 0.686 1.693 1.476 Vibration 3 0.770 1.461 0.947 Vibration 4 0.880 1.194 0.598 Vibration 5 0.880 1.194 0.598 Q Log10(Q) Ln(Q) Total Bot 0.124154D-30 -30.906040 -71.163788 Total V=0 0.144094D+13 12.158645 27.996314 Vib (Bot) 0.255732D-42 -42.592215 -98.072200 Vib (Bot) 1 0.660162D+00 -0.180349 -0.415270 Vib (Bot) 2 0.660160D+00 -0.180351 -0.415273 Vib (Bot) 3 0.439303D+00 -0.357236 -0.822566 Vib (Bot) 4 0.305978D+00 -0.514309 -1.184241 Vib (Bot) 5 0.305976D+00 -0.514313 -1.184249 Vib (V=0) 0.296804D+01 0.472470 1.087902 Vib (V=0) 1 0.132814D+01 0.123244 0.283779 Vib (V=0) 2 0.132814D+01 0.123243 0.283778 Vib (V=0) 3 0.116557D+01 0.066539 0.153213 Vib (V=0) 4 0.108619D+01 0.035907 0.082679 Vib (V=0) 5 0.108619D+01 0.035907 0.082678 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 -0.000025614 0.000014788 0.000000000 2 1 0.000000000 -0.000084217 0.000000000 3 1 0.000025614 0.000014788 0.000000000 4 1 -0.000072934 0.000042109 0.000000000 5 1 0.000000000 -0.000029577 0.000000000 6 1 0.000072934 0.000042109 0.000000000 7 5 -0.000173689 -0.000100279 0.000000000 8 5 0.000173689 -0.000100279 0.000000000 9 5 0.000000000 0.000200558 0.000000000 10 7 0.000000000 0.000006950 0.000000000 11 7 0.000006019 -0.000003475 0.000000000 12 7 -0.000006019 -0.000003475 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200558 RMS 0.000063403 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 --- 0.00862 0.00862 0.01376 0.02655 0.03930 Eigenvalues --- 0.03930 0.04350 0.04723 0.04723 0.05460 Eigenvalues --- 0.05460 0.08140 0.08140 0.13847 0.16584 Eigenvalues --- 0.16584 0.17009 0.17468 0.22399 0.32883 Eigenvalues --- 0.32883 0.60008 0.60008 0.71564 0.74220 Eigenvalues --- 0.99815 0.99815 1.15135 1.15135 1.15379 Angle between quadratic step and forces= 19.46 degrees. ClnCor: largest displacement from symmetrization is 5.98D-09 for atom 9. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.93D-16 for atom 5. 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 -0.00010 -0.00010 3.95909 Y1 -2.28584 0.00001 0.00000 0.00006 0.00006 -2.28578 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 -0.00008 0.00000 -0.00006 -0.00006 -5.00009 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -3.95919 0.00003 0.00000 0.00010 0.00010 -3.95909 Y3 -2.28584 0.00001 0.00000 0.00006 0.00006 -2.28578 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -4.33015 -0.00007 0.00000 -0.00005 -0.00005 -4.33020 Y4 2.50002 0.00004 0.00000 0.00003 0.00003 2.50004 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 -0.00003 0.00000 -0.00012 -0.00012 4.57156 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 4.33015 0.00007 0.00000 0.00005 0.00005 4.33020 Y6 2.50002 0.00004 0.00000 0.00003 0.00003 2.50004 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 2.37458 -0.00017 0.00000 -0.00027 -0.00027 2.37432 Y7 1.37097 -0.00010 0.00000 -0.00015 -0.00015 1.37081 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -2.37458 0.00017 0.00000 0.00027 0.00027 -2.37432 Y8 1.37097 -0.00010 0.00000 -0.00015 -0.00015 1.37081 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 0.00020 0.00000 0.00031 0.00031 -2.74162 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 -0.00004 -0.00004 2.66350 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 0.000201 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.000308 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-1.050098D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-136|Freq|RB3LYP|6-31G(d,p)|B3H6N3|IGE15|09- May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity i ntegral=grid=ultrafine||Borazine frequency||0,1|H,2.0951141491,-1.2096 147418,0.|H,0.,-2.645902,0.|H,-2.0951141491,-1.2096147418,0.|H,-2.2914 183273,1.3229509643,0.|H,0.,2.4192294121,0.|H,2.2914183273,1.322950964 3,0.|B,1.2565750473,0.725483918,0.|B,-1.2565750473,0.725483918,0.|B,0. ,-1.4509679075,0.|N,0.,1.409484,0.|N,1.2206489708,-0.7047420357,0.|N,- 1.2206489708,-0.7047420357,0.||Version=EM64W-G09RevD.01|State=1-A1'|HF =-242.684599|RMSD=3.516e-009|RMSF=6.340e-005|ZeroPoint=0.0936256|Therm al=0.0988356|Dipole=0.,0.,0.|DipoleDeriv=0.1409383,0.0237218,0.,0.0237 141,0.1683316,0.,0.,0.,0.2573532,-0.1306761,0.,0.,0.,-0.3636049,0.,0., 0.,-0.1249008,0.1409383,-0.0237218,0.,-0.0237141,0.1683316,0.,0.,0.,0. 2573532,-0.3053736,0.1008572,0.,0.1008577,-0.1889046,0.,0.,0.,-0.12489 68,0.1820197,0.0000033,0.,-0.0000006,0.1272433,0.,0.,0.,0.2573467,-0.3 053736,-0.1008572,0.,-0.1008577,-0.1889046,0.,0.,0.,-0.1248968,1.03158 29,-0.0850231,0.,-0.0850595,1.1297604,0.,0.,0.,0.3525083,1.0315829,0.0 850231,0.,0.0850595,1.1297604,0.,0.,0.,0.3525083,1.178892,0.0000134,0. ,-0.0000048,0.9824966,0.,0.,0.,0.3525173,-1.327432,0.,0.,0.,-0.6489037 ,0.,0.,0.,-0.484958,-0.8185482,-0.2938096,0.,-0.2938012,-1.1578068,0., 0.,0.,-0.4849653,-0.8185482,0.2938096,0.,0.2938012,-1.1578068,0.,0.,0. ,-0.4849653|Polar=62.4465928,0.,62.4462004,0.,0.,27.6414161|PG=D03H [3 C2(H1B1.N1H1)]|NImag=0||0.36856110,-0.18085322,0.15972931,0.,0.,0.0186 0917,0.00203156,0.00073761,0.,0.04340200,-0.00009743,-0.00016380,0.,0. ,0.24516950,0.,0.,-0.00290888,0.,0.,0.02096952,-0.00077311,-0.00087308 ,0.,0.00203156,0.00009743,0.,0.36856110,0.00087308,0.00041483,0.,-0.00 073761,-0.00016380,0.,0.18085322,0.15972931,0.,0.,0.00127912,0.,0.,-0. 00290888,0.,0.,0.01860917,0.00007269,0.00006271,0.,0.00003657,0.000209 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10028,0.,-0.00017369,0.00010028,0.,0.,-0.00020056,0.,0.,-0.00000695,0. ,-0.00000602,0.00000347,0.,0.00000602,0.00000347,0.|||@ ALL PAPERS THAT YOU SAVE WILL NEVER BE NEEDED UNTIL SUCH TIME AS THEY ARE DISPOSED OF, WHEN THEY BECOME ESSENTIAL. -- JOHN CORCORAN IN PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 5 minutes 57.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed May 09 14:40:11 2018.