Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7756. 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 10-May-2018 ****************************************** %chk=H:\Inorganic Comp Lab 2nd year\db_borazine_opt2.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 optimisation freq -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.09511 -1.20961 0. H 0. -2.6459 0. H 2.09511 -1.20961 0. H 2.29142 1.32295 0. H 0. 2.41923 0. H -2.29142 1.32295 0. N 0. 1.40948 0. N 1.22064 -0.70474 0. N -1.22064 -0.70474 0. B 1.25658 0.72548 0. B 0. -1.45097 0. B -1.25658 0.72548 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 -1.209614 0.000000 2 1 0 0.000000 -2.645900 0.000000 3 1 0 2.095114 -1.209614 0.000000 4 1 0 2.291417 1.322950 0.000000 5 1 0 0.000000 2.419229 0.000000 6 1 0 -2.291417 1.322950 0.000000 7 7 0 0.000000 1.409479 0.000000 8 7 0 1.220644 -0.704739 0.000000 9 7 0 -1.220644 -0.704739 0.000000 10 5 0 1.256575 0.725484 0.000000 11 5 0 0.000000 -1.450968 0.000000 12 5 0 -1.256575 0.725484 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540161 0.000000 3 H 4.190228 2.540161 0.000000 4 H 5.065129 4.582833 2.540160 0.000000 5 H 4.190227 5.065129 4.190227 2.540161 0.000000 6 H 2.540160 4.582833 5.065129 4.582834 2.540161 7 N 3.353975 4.055379 3.353975 2.293050 1.009750 8 N 3.353975 2.293050 1.009751 2.293050 3.353975 9 N 1.009751 2.293050 3.353975 4.055379 3.353975 10 B 3.870197 3.597945 2.108969 1.194932 2.108970 11 B 2.108970 1.194932 2.108970 3.597946 3.870197 12 B 2.108969 3.597945 3.870197 3.597946 2.108970 6 7 8 9 10 6 H 0.000000 7 N 2.293050 0.000000 8 N 4.055379 2.441288 0.000000 9 N 2.293050 2.441288 2.441288 0.000000 10 B 3.597946 1.430675 1.430674 2.860446 0.000000 11 B 3.597946 2.860447 1.430674 1.430674 2.513150 12 B 1.194932 1.430675 2.860446 1.430674 2.513150 11 12 11 B 0.000000 12 B 2.513150 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 -2.645900 0.000000 3 1 0 -2.095114 -1.209615 0.000000 4 1 0 -2.291417 1.322950 0.000000 5 1 0 0.000000 2.419229 0.000000 6 1 0 2.291417 1.322950 0.000000 7 7 0 0.000000 1.409479 0.000000 8 7 0 -1.220644 -0.704739 0.000000 9 7 0 1.220644 -0.704739 0.000000 10 5 0 -1.256575 0.725484 0.000000 11 5 0 0.000000 -1.450968 0.000000 12 5 0 1.256575 0.725484 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684030 5.2684030 2.6342015 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 197.7426856864 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) = -242.684587583 A.U. after 12 cycles NFock= 12 Conv=0.17D-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= 5.80D+00 6.87D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 1.86D-01 8.93D-02. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 2.34D-03 9.41D-03. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 2.46D-05 8.62D-04. 15 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 1.26D-07 5.02D-05. 12 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 4.35D-10 4.22D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 5.75D-13 1.27D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 105 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 -0.36130 -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 0.28705 0.34562 0.34562 Alpha virt. eigenvalues -- 0.42109 0.45497 0.45497 0.47913 0.47913 Alpha virt. eigenvalues -- 0.50084 0.55303 0.55303 0.63677 0.67010 Alpha virt. eigenvalues -- 0.76392 0.76392 0.79019 0.79019 0.83802 Alpha virt. eigenvalues -- 0.83802 0.87426 0.88028 0.88502 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07220 1.07220 1.09347 Alpha virt. eigenvalues -- 1.11085 1.12903 1.20957 1.20957 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30855 1.30855 1.31038 1.42169 Alpha virt. eigenvalues -- 1.42169 1.49853 1.66268 1.74471 1.74471 Alpha virt. eigenvalues -- 1.80264 1.80264 1.84795 1.84795 1.91398 Alpha virt. eigenvalues -- 1.93278 1.93278 1.98911 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29921 2.32516 2.33069 2.33069 2.34732 Alpha virt. eigenvalues -- 2.34732 2.35656 2.37692 2.37692 2.44112 Alpha virt. eigenvalues -- 2.47243 2.49617 2.49617 2.59835 2.59835 Alpha virt. eigenvalues -- 2.71119 2.71119 2.73524 2.90052 2.90052 Alpha virt. eigenvalues -- 2.90130 3.11325 3.14820 3.14820 3.15236 Alpha virt. eigenvalues -- 3.44217 3.44217 3.56573 3.62912 3.62912 Alpha virt. eigenvalues -- 4.02030 4.16618 4.16618 4.31307 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 N 1S 0.00000 0.81044 0.57308 -0.00007 0.00000 32 2S 0.00000 0.02840 0.02017 0.00097 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 -0.00027 34 2PY 0.00000 0.00038 0.00025 -0.00038 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 0.00368 0.00246 -0.00857 0.00000 37 3PX 0.00003 0.00000 0.00000 0.00000 0.00317 38 3PY 0.00000 -0.00011 0.00010 0.00492 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.00705 -0.00501 0.00042 0.00000 41 4YY 0.00000 -0.00681 -0.00491 0.00006 0.00000 42 4ZZ 0.00000 -0.00693 -0.00486 0.00066 0.00000 43 4XY -0.00003 0.00000 0.00000 0.00000 0.00035 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.70187 -0.40522 0.57308 -0.00007 -0.00025 47 2S 0.02460 -0.01420 0.02017 0.00097 -0.00013 48 2PX -0.00028 0.00016 -0.00021 0.00033 0.00003 49 2PY -0.00016 0.00009 -0.00012 0.00019 0.00017 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00318 -0.00184 0.00246 -0.00857 0.00102 52 3PX 0.00009 -0.00004 -0.00009 -0.00426 0.00020 53 3PY 0.00004 -0.00005 -0.00005 -0.00246 -0.00171 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00594 0.00345 -0.00493 0.00015 -0.00049 56 4YY -0.00607 0.00347 -0.00499 0.00033 -0.00013 57 4ZZ -0.00600 0.00346 -0.00486 0.00066 0.00004 58 4XY 0.00010 -0.00007 0.00005 -0.00018 -0.00002 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 N 1S -0.70187 -0.40522 0.57308 -0.00007 0.00025 62 2S -0.02460 -0.01420 0.02017 0.00097 0.00013 63 2PX -0.00028 -0.00016 0.00021 -0.00033 0.00003 64 2PY 0.00016 0.00009 -0.00012 0.00019 -0.00017 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00318 -0.00184 0.00246 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-0.00919 0.00000 0.00000 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 B 1S 0.00000 0.00000 0.00001 0.00001 0.00000 107 2S 0.00000 -0.00037 -0.00061 -0.00077 0.00000 108 2PX 0.00000 -0.00008 -0.00007 0.00016 0.00000 109 2PY 0.00001 -0.00130 -0.00190 -0.00180 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00021 111 3S 0.00001 0.00026 -0.00087 -0.00244 0.00000 112 3PX 0.00002 0.00178 0.00021 0.00261 0.00000 113 3PY 0.00013 -0.00027 -0.00261 -0.00210 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00067 115 4XX 0.00000 0.00003 0.00003 0.00004 0.00000 116 4YY 0.00000 -0.00003 -0.00002 0.00012 0.00000 117 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 118 4XY 0.00000 0.00013 0.00017 0.00036 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 96 97 98 99 100 96 3S 0.07624 97 3PX 0.00000 0.01934 98 3PY 0.00000 0.00000 0.02425 99 3PZ 0.00000 0.00000 0.00000 0.03348 100 4XX -0.00100 0.00000 0.00000 0.00000 0.00280 101 4YY 0.00355 0.00000 0.00000 0.00000 -0.00065 102 4ZZ -0.00307 0.00000 0.00000 0.00000 -0.00021 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 B 1S 0.00001 0.00005 0.00010 0.00000 0.00000 107 2S 0.00026 -0.00103 0.00254 0.00000 -0.00006 108 2PX -0.00079 0.00000 -0.00034 0.00000 0.00000 109 2PY -0.00253 -0.00556 0.00402 0.00000 -0.00022 110 2PZ 0.00000 0.00000 0.00000 0.00067 0.00000 111 3S 0.00338 -0.00016 0.00044 0.00000 -0.00027 112 3PX 0.00030 -0.00055 -0.00110 0.00000 0.00013 113 3PY -0.00002 -0.00304 0.00002 0.00000 -0.00029 114 3PZ 0.00000 0.00000 0.00000 0.00097 0.00000 115 4XX 0.00013 0.00021 -0.00042 0.00000 0.00000 116 4YY -0.00021 -0.00044 0.00053 0.00000 0.00000 117 4ZZ 0.00003 0.00006 -0.00013 0.00000 0.00000 118 4XY 0.00015 0.00001 0.00006 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00027 0.00000 101 102 103 104 105 101 4YY 0.00281 102 4ZZ 0.00007 0.00100 103 4XY 0.00000 0.00000 0.00440 104 4XZ 0.00000 0.00000 0.00000 0.00171 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00066 106 12 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00016 0.00001 0.00003 0.00000 0.00000 108 2PX 0.00007 0.00000 0.00005 0.00000 0.00000 109 2PY 0.00059 0.00002 0.00021 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00005 0.00004 111 3S 0.00035 0.00003 -0.00001 0.00000 0.00000 112 3PX -0.00022 -0.00010 0.00004 0.00000 0.00000 113 3PY 0.00035 0.00003 -0.00005 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00015 0.00009 115 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00003 0.00000 0.00004 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00001 0.00000 0.00003 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 106 107 108 109 110 106 12 B 1S 2.04689 107 2S -0.00228 0.20678 108 2PX 0.00000 0.00000 0.31593 109 2PY 0.00000 0.00000 0.00000 0.30493 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.10987 111 3S -0.01752 0.09220 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.02844 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.03429 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.03778 115 4XX -0.00187 0.00239 0.00000 0.00000 0.00000 116 4YY -0.00187 0.00344 0.00000 0.00000 0.00000 117 4ZZ -0.00121 -0.00919 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 0.07624 112 3PX 0.00000 0.02302 113 3PY 0.00000 0.00000 0.02057 114 3PZ 0.00000 0.00000 0.00000 0.03348 115 4XX 0.00241 0.00000 0.00000 0.00000 0.00350 116 4YY 0.00014 0.00000 0.00000 0.00000 -0.00088 117 4ZZ -0.00307 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 116 117 118 119 120 116 4YY 0.00350 117 4ZZ -0.00014 0.00100 118 4XY 0.00000 0.00000 0.00347 119 4XZ 0.00000 0.00000 0.00000 0.00092 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00145 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 N 1S 1.99164 32 2S 0.77182 33 2PX 0.88743 34 2PY 0.80676 35 2PZ 0.86380 36 3S 0.79861 37 3PX 0.33532 38 3PY 0.35001 39 3PZ 0.68628 40 4XX -0.00295 41 4YY -0.00371 42 4ZZ -0.01870 43 4XY 0.00303 44 4XZ 0.00113 45 4YZ 0.00056 46 8 N 1S 1.99164 47 2S 0.77182 48 2PX 0.82693 49 2PY 0.86726 50 2PZ 0.86380 51 3S 0.79861 52 3PX 0.34633 53 3PY 0.33899 54 3PZ 0.68628 55 4XX -0.00543 56 4YY -0.00504 57 4ZZ -0.01870 58 4XY 0.00683 59 4XZ 0.00070 60 4YZ 0.00099 61 9 N 1S 1.99164 62 2S 0.77182 63 2PX 0.82693 64 2PY 0.86726 65 2PZ 0.86380 66 3S 0.79861 67 3PX 0.34633 68 3PY 0.33899 69 3PZ 0.68628 70 4XX -0.00543 71 4YY -0.00504 72 4ZZ -0.01870 73 4XY 0.00683 74 4XZ 0.00070 75 4YZ 0.00099 76 10 B 1S 1.99177 77 2S 0.54678 78 2PX 0.63447 79 2PY 0.61130 80 2PZ 0.25163 81 3S 0.24550 82 3PX 0.09916 83 3PY 0.05927 84 3PZ 0.16727 85 4XX 0.02597 86 4YY 0.02927 87 4ZZ -0.02133 88 4XY 0.02978 89 4XZ 0.00820 90 4YZ 0.01361 91 11 B 1S 1.99177 92 2S 0.54678 93 2PX 0.59972 94 2PY 0.64606 95 2PZ 0.25163 96 3S 0.24550 97 3PX 0.03932 98 3PY 0.11910 99 3PZ 0.16727 100 4XX 0.02927 101 4YY 0.02267 102 4ZZ -0.02133 103 4XY 0.03307 104 4XZ 0.01631 105 4YZ 0.00549 106 12 B 1S 1.99177 107 2S 0.54678 108 2PX 0.63447 109 2PY 0.61130 110 2PZ 0.25163 111 3S 0.24550 112 3PX 0.09916 113 3PY 0.05927 114 3PZ 0.16727 115 4XX 0.02597 116 4YY 0.02927 117 4ZZ -0.02133 118 4XY 0.02978 119 4XZ 0.00820 120 4YZ 0.01361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455300 -0.003444 -0.000107 0.000008 -0.000107 -0.003444 2 H -0.003444 0.779573 -0.003444 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003444 0.455300 -0.003444 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003444 0.779573 -0.003444 -0.000098 5 H -0.000107 0.000008 -0.000107 -0.003444 0.455300 -0.003444 6 H -0.003444 -0.000098 0.000008 -0.000098 -0.003444 0.779573 7 N 0.002242 -0.000062 0.002242 -0.037324 0.356182 -0.037324 8 N 0.002242 -0.037324 0.356182 -0.037324 0.002242 -0.000062 9 N 0.356182 -0.037324 0.002242 -0.000062 0.002242 -0.037324 10 B 0.000831 0.002906 -0.030042 0.383120 -0.030042 0.002906 11 B -0.030042 0.383120 -0.030042 0.002906 0.000831 0.002906 12 B -0.030042 0.002906 0.000831 0.002906 -0.030042 0.383120 7 8 9 10 11 12 1 H 0.002242 0.002242 0.356182 0.000831 -0.030042 -0.030042 2 H -0.000062 -0.037324 -0.037324 0.002906 0.383120 0.002906 3 H 0.002242 0.356182 0.002242 -0.030042 -0.030042 0.000831 4 H -0.037324 -0.037324 -0.000062 0.383120 0.002906 0.002906 5 H 0.356182 0.002242 0.002242 -0.030042 0.000831 -0.030042 6 H -0.037324 -0.000062 -0.037324 0.002906 0.002906 0.383120 7 N 6.335053 -0.026659 -0.026659 0.460180 -0.017034 0.460180 8 N -0.026659 6.335053 -0.026659 0.460180 0.460180 -0.017034 9 N -0.026659 -0.026659 6.335053 -0.017034 0.460180 0.460180 10 B 0.460180 0.460180 -0.017034 3.477672 -0.009016 -0.009016 11 B -0.017034 0.460180 0.460180 -0.009016 3.477672 -0.009016 12 B 0.460180 -0.017034 0.460180 -0.009016 -0.009016 3.477672 Mulliken charges: 1 1 H 0.250382 2 H -0.086719 3 H 0.250382 4 H -0.086719 5 H 0.250382 6 H -0.086719 7 N -0.471019 8 N -0.471019 9 N -0.471019 10 B 0.307356 11 B 0.307356 12 B 0.307356 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220637 8 N -0.220637 9 N -0.220637 10 B 0.220637 11 B 0.220637 12 B 0.220637 APT charges: 1 1 H 0.188869 2 H -0.206386 3 H 0.188869 4 H -0.206392 5 H 0.188877 6 H -0.206392 7 N -0.820475 8 N -0.820429 9 N -0.820429 10 B 0.837938 11 B 0.837932 12 B 0.837938 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 7 N -0.631598 8 N -0.631561 9 N -0.631561 10 B 0.631546 11 B 0.631545 12 B 0.631546 Electronic spatial extent (au): = 476.2636 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= -33.2433 YY= -33.2433 ZZ= -36.8215 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1927 YY= 1.1927 ZZ= -2.3855 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= -303.8723 YYYY= -303.8723 ZZZZ= -36.6053 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2908 XXZZ= -61.7557 YYZZ= -61.7557 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977426856864D+02 E-N=-9.594876994023D+02 KE= 2.403795638096D+02 Symmetry A1 KE= 1.512549493389D+02 Symmetry A2 KE= 2.950901310066D+00 Symmetry B1 KE= 8.093658025390D+01 Symmetry B2 KE= 5.237132906779D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -14.315463 21.954832 2 (E')--O -14.315463 21.954832 3 (A1')--O -14.315460 21.954764 4 (A1')--O -6.746799 10.796650 5 (E')--O -6.746791 10.794926 6 (E')--O -6.746791 10.794926 7 (A1')--O -0.888508 1.824980 8 (E')--O -0.835118 1.979200 9 (E')--O -0.835118 1.979200 10 (A1')--O -0.551309 1.276485 11 (E')--O -0.524545 1.473059 12 (E')--O -0.524545 1.473059 13 (E')--O -0.433997 1.481257 14 (E')--O -0.433997 1.481257 15 (A2')--O -0.431973 1.596566 16 (A1')--O -0.386488 0.902872 17 (A2")--O -0.361297 1.143116 18 (E')--O -0.319947 1.188450 19 (E')--O -0.319947 1.188450 20 (E")--O -0.275901 1.475451 21 (E")--O -0.275901 1.475451 22 (E")--V 0.024219 1.052960 23 (E")--V 0.024219 1.052960 24 (A1')--V 0.089530 1.039989 25 (E')--V 0.118241 1.085623 26 (E')--V 0.118241 1.085623 27 (A2")--V 0.124973 1.392556 28 (A1')--V 0.169038 1.091996 29 (E')--V 0.196427 1.111776 30 (E')--V 0.196427 1.111776 31 (A2')--V 0.242522 0.752740 32 (E')--V 0.271823 1.069779 33 (E')--V 0.271823 1.069779 34 (A1')--V 0.287053 1.027209 35 (E')--V 0.345619 1.607863 36 (E')--V 0.345619 1.607863 37 (A2")--V 0.421090 1.588654 38 (E')--V 0.454973 1.253652 39 (E')--V 0.454973 1.253652 40 (E")--V 0.479128 1.517012 41 (E")--V 0.479128 1.517012 42 (A1')--V 0.500844 1.391343 43 (E')--V 0.553031 2.133026 44 (E')--V 0.553031 2.133026 45 (A1')--V 0.636765 3.007574 46 (A2')--V 0.670099 2.913794 47 (E')--V 0.763922 2.073310 48 (E')--V 0.763922 2.073310 49 (E")--V 0.790194 2.857755 50 (E")--V 0.790194 2.857755 51 (E')--V 0.838021 2.552381 52 (E')--V 0.838021 2.552381 53 (A1')--V 0.874264 1.928272 54 (A2")--V 0.880276 2.876407 55 (A1')--V 0.885023 2.845344 56 (E')--V 0.889110 2.602055 57 (E')--V 0.889110 2.602055 58 (A2')--V 1.020899 2.261555 59 (E')--V 1.072198 2.407040 60 (E')--V 1.072198 2.407040 61 (A1")--V 1.093473 2.039152 62 (A1')--V 1.110847 2.632408 63 (A2")--V 1.129035 2.032562 64 (E")--V 1.209574 2.101112 65 (E")--V 1.209574 2.101112 66 (E')--V 1.247117 2.313097 67 (E')--V 1.247117 2.313097 68 (E")--V 1.308550 2.291379 69 (E")--V 1.308550 2.291379 70 (A1')--V 1.310375 2.176781 71 (E')--V 1.421691 2.745424 72 (E')--V 1.421691 2.745424 73 (A1')--V 1.498526 2.514563 74 (A2')--V 1.662682 3.325414 75 (E')--V 1.744711 3.159521 76 (E')--V 1.744711 3.159521 77 (E')--V 1.802644 3.023605 78 (E')--V 1.802644 3.023605 79 (E")--V 1.847948 2.817956 80 (E")--V 1.847948 2.817956 81 (A2")--V 1.913975 2.886395 82 (E')--V 1.932776 3.310357 83 (E')--V 1.932776 3.310357 84 (A1')--V 1.989114 3.270368 85 (E")--V 2.148712 3.311192 86 (E")--V 2.148712 3.311192 87 (A2')--V 2.299214 3.603820 88 (A2")--V 2.325158 3.124084 89 (E')--V 2.330687 3.547965 90 (E')--V 2.330687 3.547965 91 (E")--V 2.347316 3.141239 92 (E")--V 2.347316 3.141239 93 (A1')--V 2.356556 3.796361 94 (E')--V 2.376925 3.711589 95 (E')--V 2.376925 3.711589 96 (A2')--V 2.441119 3.419802 97 (A1")--V 2.472435 3.627340 98 (E')--V 2.496170 3.784003 99 (E')--V 2.496170 3.784003 100 (E")--V 2.598346 3.553882 101 (E")--V 2.598346 3.553882 102 (E')--V 2.711186 4.140374 103 (E')--V 2.711186 4.140374 104 (A2")--V 2.735243 3.729287 105 (E')--V 2.900520 4.501324 106 (E')--V 2.900520 4.501324 107 (A1')--V 2.901302 4.661290 108 (A2')--V 3.113253 4.563974 109 (E')--V 3.148203 4.609171 110 (E')--V 3.148203 4.609171 111 (A1')--V 3.152359 5.005711 112 (E')--V 3.442169 5.692315 113 (E')--V 3.442169 5.692315 114 (A1')--V 3.565729 6.696902 115 (E')--V 3.629124 7.638097 116 (E')--V 3.629124 7.638097 117 (A1')--V 4.020298 7.867062 118 (E')--V 4.166183 9.795194 119 (E')--V 4.166183 9.795194 120 (A1')--V 4.313067 8.870988 Total kinetic energy from orbitals= 2.403795638096D+02 Exact polarizability: 62.446 0.000 62.445 0.000 0.000 27.639 Approx polarizability: 84.827 0.000 84.827 0.000 0.000 40.289 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Borazine optimisation freq Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.56573 0.16527 2 H 1 S Ryd( 2S) 0.00101 0.62901 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 0.16527 12 H 3 S Ryd( 2S) 0.00101 0.62901 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 0.16527 22 H 5 S Ryd( 2S) 0.00101 0.62901 23 H 5 px Ryd( 2p) 0.00035 2.51063 24 H 5 py Ryd( 2p) 0.00053 3.09276 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 N 7 S Cor( 1S) 1.99943 -14.13063 32 N 7 S Val( 2S) 1.38326 -0.58958 33 N 7 S Ryd( 3S) 0.00034 1.59059 34 N 7 S Ryd( 4S) 0.00002 3.78968 35 N 7 px Val( 2p) 1.60172 -0.28165 36 N 7 px Ryd( 3p) 0.00094 1.15451 37 N 7 py Val( 2p) 1.48619 -0.22333 38 N 7 py Ryd( 3p) 0.00238 1.28106 39 N 7 pz Val( 2p) 1.62704 -0.22312 40 N 7 pz Ryd( 3p) 0.00005 0.82007 41 N 7 dxy Ryd( 3d) 0.00014 2.54160 42 N 7 dxz Ryd( 3d) 0.00004 1.98331 43 N 7 dyz Ryd( 3d) 0.00007 1.94397 44 N 7 dx2y2 Ryd( 3d) 0.00039 2.73150 45 N 7 dz2 Ryd( 3d) 0.00040 2.36135 46 N 8 S Cor( 1S) 1.99943 -14.13063 47 N 8 S Val( 2S) 1.38326 -0.58958 48 N 8 S Ryd( 3S) 0.00034 1.59059 49 N 8 S Ryd( 4S) 0.00002 3.78968 50 N 8 px Val( 2p) 1.51507 -0.23791 51 N 8 px Ryd( 3p) 0.00202 1.24942 52 N 8 py Val( 2p) 1.57284 -0.26707 53 N 8 py Ryd( 3p) 0.00130 1.18615 54 N 8 pz Val( 2p) 1.62704 -0.22312 55 N 8 pz Ryd( 3p) 0.00005 0.82007 56 N 8 dxy Ryd( 3d) 0.00033 2.68403 57 N 8 dxz Ryd( 3d) 0.00006 1.95380 58 N 8 dyz Ryd( 3d) 0.00005 1.97347 59 N 8 dx2y2 Ryd( 3d) 0.00021 2.58907 60 N 8 dz2 Ryd( 3d) 0.00040 2.36135 61 N 9 S Cor( 1S) 1.99943 -14.13063 62 N 9 S Val( 2S) 1.38326 -0.58958 63 N 9 S Ryd( 3S) 0.00034 1.59059 64 N 9 S Ryd( 4S) 0.00002 3.78968 65 N 9 px Val( 2p) 1.51507 -0.23791 66 N 9 px Ryd( 3p) 0.00202 1.24942 67 N 9 py Val( 2p) 1.57284 -0.26707 68 N 9 py Ryd( 3p) 0.00130 1.18615 69 N 9 pz Val( 2p) 1.62704 -0.22312 70 N 9 pz Ryd( 3p) 0.00005 0.82007 71 N 9 dxy Ryd( 3d) 0.00033 2.68403 72 N 9 dxz Ryd( 3d) 0.00006 1.95380 73 N 9 dyz Ryd( 3d) 0.00005 1.97347 74 N 9 dx2y2 Ryd( 3d) 0.00021 2.58907 75 N 9 dz2 Ryd( 3d) 0.00040 2.36135 76 B 10 S Cor( 1S) 1.99917 -6.65184 77 B 10 S Val( 2S) 0.62940 0.07001 78 B 10 S Ryd( 3S) 0.00092 0.77019 79 B 10 S Ryd( 4S) 0.00018 3.14032 80 B 10 px Val( 2p) 0.68982 0.19762 81 B 10 px Ryd( 3p) 0.00365 0.57868 82 B 10 py Val( 2p) 0.54926 0.19360 83 B 10 py Ryd( 3p) 0.00446 0.49237 84 B 10 pz Val( 2p) 0.37016 0.01427 85 B 10 pz Ryd( 3p) 0.00048 0.44325 86 B 10 dxy Ryd( 3d) 0.00150 2.20027 87 B 10 dxz Ryd( 3d) 0.00072 1.52590 88 B 10 dyz Ryd( 3d) 0.00102 1.56178 89 B 10 dx2y2 Ryd( 3d) 0.00177 2.08651 90 B 10 dz2 Ryd( 3d) 0.00050 1.90434 91 B 11 S Cor( 1S) 1.99917 -6.65184 92 B 11 S Val( 2S) 0.62940 0.07001 93 B 11 S Ryd( 3S) 0.00092 0.77019 94 B 11 S Ryd( 4S) 0.00018 3.14032 95 B 11 px Val( 2p) 0.47898 0.19159 96 B 11 px Ryd( 3p) 0.00486 0.44922 97 B 11 py Val( 2p) 0.76010 0.19963 98 B 11 py Ryd( 3p) 0.00325 0.62183 99 B 11 pz Val( 2p) 0.37016 0.01427 100 B 11 pz Ryd( 3p) 0.00048 0.44325 101 B 11 dxy Ryd( 3d) 0.00190 2.02964 102 B 11 dxz Ryd( 3d) 0.00117 1.57972 103 B 11 dyz Ryd( 3d) 0.00057 1.50796 104 B 11 dx2y2 Ryd( 3d) 0.00136 2.25714 105 B 11 dz2 Ryd( 3d) 0.00050 1.90434 106 B 12 S Cor( 1S) 1.99917 -6.65184 107 B 12 S Val( 2S) 0.62940 0.07001 108 B 12 S Ryd( 3S) 0.00092 0.77019 109 B 12 S Ryd( 4S) 0.00018 3.14032 110 B 12 px Val( 2p) 0.68982 0.19762 111 B 12 px Ryd( 3p) 0.00365 0.57868 112 B 12 py Val( 2p) 0.54926 0.19360 113 B 12 py Ryd( 3p) 0.00446 0.49237 114 B 12 pz Val( 2p) 0.37016 0.01427 115 B 12 pz Ryd( 3p) 0.00048 0.44325 116 B 12 dxy Ryd( 3d) 0.00150 2.20027 117 B 12 dxz Ryd( 3d) 0.00072 1.52590 118 B 12 dyz Ryd( 3d) 0.00102 1.56178 119 B 12 dx2y2 Ryd( 3d) 0.00177 2.08651 120 B 12 dz2 Ryd( 3d) 0.00050 1.90434 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43198 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 N 7 -1.10241 1.99943 6.09821 0.00478 8.10241 N 8 -1.10241 1.99943 6.09821 0.00478 8.10241 N 9 -1.10241 1.99943 6.09821 0.00478 8.10241 B 10 0.74698 1.99917 2.23865 0.01520 4.25302 B 11 0.74698 1.99917 2.23865 0.01520 4.25302 B 12 0.74698 1.99917 2.23865 0.01520 4.25302 ======================================================================= * Total * 0.00000 11.99579 29.93532 0.06888 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93532 ( 99.7844% of 30) Natural Minimal Basis 41.93112 ( 99.8360% of 42) Natural Rydberg Basis 0.06888 ( 0.1640% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.57) H 2 1S( 1.08) H 3 1S( 0.57) H 4 1S( 1.08) H 5 1S( 0.57) H 6 1S( 1.08) N 7 [core]2S( 1.38)2p( 4.71) N 8 [core]2S( 1.38)2p( 4.71) N 9 [core]2S( 1.38)2p( 4.71) B 10 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 11 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 12 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 40.69826 1.30174 6 12 0 3 3 3 0.03 2(2) 1.90 40.69826 1.30174 6 12 0 3 3 3 0.03 3(1) 1.80 41.27973 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 29.28393 ( 97.613% of 30) ================== ============================ Total Lewis 41.27973 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67702 ( 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 9 ( 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 9 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 11 ( 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 11 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 8 ( 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 8 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 10 ( 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 10 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 7 ( 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 7 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 12 ( 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 12 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) N 7 - B 10 ( 76.47%) 0.8745* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7071 -0.0001 0.3379 -0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 0.0085 ( 23.53%) 0.4851* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7260 -0.0213 -0.3933 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0273 0.0206 8. (1.82090) BD ( 2) N 7 - B 10 ( 88.21%) 0.9392* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0005 -0.0046 0.0000 0.0000 ( 11.79%) 0.3433* B 10 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0573 0.0220 0.0000 0.0000 9. (1.98438) BD ( 1) N 7 - B 12 ( 76.47%) 0.8745* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7071 -0.0001 -0.3379 0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0044 -0.0085 ( 23.53%) 0.4851* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7260 -0.0213 0.3933 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0273 -0.0206 10. (1.98438) BD ( 1) N 8 - B 10 ( 76.47%) 0.8745* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.0609 -0.0137 0.7813 -0.0081 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 -0.0085 ( 23.53%) 0.4851* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.0224 -0.0359 -0.8253 -0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0449 -0.0206 11. (1.98438) BD ( 1) N 8 - B 11 ( 76.47%) 0.8745* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.6461 0.0138 0.4434 0.0079 0.0000 0.0000 0.0067 0.0000 0.0000 -0.0028 0.0085 ( 23.53%) 0.4851* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.7036 0.0572 -0.4321 0.0085 0.0000 0.0000 0.0417 0.0000 0.0000 -0.0175 0.0206 12. (1.82090) BD ( 2) N 8 - B 11 ( 88.21%) 0.9392* N 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0042 0.0019 0.0000 0.0000 ( 11.79%) 0.3433* B 11 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0477 0.0386 0.0000 0.0000 13. (1.98438) BD ( 1) N 9 - B 11 ( 76.47%) 0.8745* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6461 -0.0138 0.4434 0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0028 0.0085 ( 23.53%) 0.4851* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7036 -0.0572 -0.4321 0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 0.0206 14. (1.98438) BD ( 1) N 9 - B 12 ( 76.47%) 0.8745* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0609 0.0137 0.7813 -0.0081 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 -0.0085 ( 23.53%) 0.4851* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.0224 0.0359 -0.8253 -0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0449 -0.0206 15. (1.82090) BD ( 2) N 9 - B 12 ( 88.21%) 0.9392* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0037 0.0027 0.0000 0.0000 ( 11.79%) 0.3433* B 12 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0096 -0.0606 0.0000 0.0000 16. (1.99943) CR ( 1) N 7 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 17. (1.99943) CR ( 1) N 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99943) CR ( 1) N 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99917) CR ( 1) B 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99917) CR ( 1) B 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99917) CR ( 1) B 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00102) RY*( 1) H 1 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1036 -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%)p64.87( 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%)p64.87( 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%)p64.87( 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. (0.00156) RY*( 1) N 7 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 0.2607 -0.0002 47. (0.00095) RY*( 2) N 7 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0009 0.9952 0.0000 0.0000 0.0000 0.0000 0.0978 0.0000 0.0000 0.0000 0.0000 48. (0.00010) RY*( 3) N 7 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1932 0.0000 0.0000 0.0051 0.0342 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3793 -0.2086 49. (0.00009) RY*( 4) N 7 s( 0.00%)p 1.00( 58.03%)d 0.72( 41.97%) 50. (0.00004) RY*( 5) N 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00003) RY*( 6) N 7 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 52. (0.00002) RY*( 7) N 7 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.23%) 53. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 41.97%)d 1.38( 58.03%) 54. (0.00001) RY*( 9) N 7 s( 13.24%)p 0.54( 7.21%)d 6.01( 79.55%) 55. (0.00001) RY*(10) N 7 s( 5.32%)p 0.01( 0.04%)d17.79( 94.64%) 56. (0.00156) RY*( 1) N 8 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 -0.0034 -0.8329 -0.0020 -0.4808 0.0000 0.0000 -0.2257 0.0000 0.0000 -0.1303 -0.0002 57. (0.00095) RY*( 2) N 8 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.4976 0.0008 0.8619 0.0000 0.0000 -0.0489 0.0000 0.0000 0.0847 0.0000 58. (0.00010) RY*( 3) N 8 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1932 -0.0044 -0.0296 -0.0025 -0.0171 0.0000 0.0000 0.3285 0.0000 0.0000 0.1896 -0.2086 59. (0.00009) RY*( 4) N 8 s( 0.00%)p 1.00( 58.03%)d 0.72( 41.97%) 60. (0.00004) RY*( 5) N 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 61. (0.00003) RY*( 6) N 8 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 62. (0.00002) RY*( 7) N 8 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 63. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 41.97%)d 1.38( 58.03%) 64. (0.00001) RY*( 9) N 8 s( 13.28%)p 0.54( 7.22%)d 5.99( 79.50%) 65. (0.00001) RY*(10) N 8 s( 5.27%)p 0.01( 0.03%)d17.98( 94.70%) 66. (0.00156) RY*( 1) N 9 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0034 0.8329 -0.0020 -0.4808 0.0000 0.0000 0.2257 0.0000 0.0000 -0.1303 -0.0002 67. (0.00095) RY*( 2) N 9 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0005 0.4976 0.0008 0.8619 0.0000 0.0000 0.0489 0.0000 0.0000 0.0847 0.0000 68. (0.00010) RY*( 3) N 9 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1932 0.0044 0.0296 -0.0025 -0.0171 0.0000 0.0000 -0.3285 0.0000 0.0000 0.1896 -0.2086 69. (0.00009) RY*( 4) N 9 s( 0.00%)p 1.00( 58.03%)d 0.72( 41.97%) 70. (0.00004) RY*( 5) N 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 71. (0.00003) RY*( 6) N 9 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 72. (0.00002) RY*( 7) N 9 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 73. (0.00000) RY*( 8) N 9 s( 0.00%)p 1.00( 41.97%)d 1.38( 58.03%) 74. (0.00001) RY*( 9) N 9 s( 13.28%)p 0.54( 7.22%)d 5.99( 79.50%) 75. (0.00001) RY*(10) N 9 s( 5.27%)p 0.01( 0.03%)d17.98( 94.70%) 76. (0.00332) RY*( 1) B 10 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0300 0.0349 0.7743 -0.0202 -0.4471 0.0000 0.0000 -0.3829 0.0000 0.0000 0.2211 -0.0480 77. (0.00272) RY*( 2) B 10 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0409 0.4983 -0.0709 0.8630 0.0000 0.0000 0.0067 0.0000 0.0000 0.0117 0.0000 78. (0.00202) RY*( 3) B 10 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0162 0.0000 0.5074 0.8602 0.0000 0.0000 79. (0.00072) RY*( 4) B 10 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0258 -0.1483 -0.0149 0.0856 0.0000 0.0000 -0.2762 0.0000 0.0000 0.1594 0.0306 80. (0.00042) RY*( 5) B 10 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0288 -0.0091 -0.0499 -0.0158 0.0000 0.0000 0.4991 0.0000 0.0000 0.8644 0.0000 81. (0.00021) RY*( 6) B 10 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1352 0.9213 -0.0067 0.1172 0.0039 -0.0677 0.0000 0.0000 0.2928 0.0000 0.0000 -0.1690 0.0136 82. (0.00012) RY*( 7) B 10 s( 0.00%)p 1.00( 63.28%)d 0.58( 36.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7955 0.0000 0.5153 -0.3188 0.0000 0.0000 83. (0.00000) RY*( 8) B 10 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 84. (0.00000) RY*( 9) B 10 s( 0.00%)p 1.00( 36.84%)d 1.71( 63.16%) 85. (0.00001) RY*(10) B 10 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 86. (0.00332) RY*( 1) B 11 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0300 0.0000 0.0000 0.0403 0.8941 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4421 -0.0480 87. (0.00272) RY*( 2) B 11 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0818 0.9966 0.0000 0.0000 0.0000 0.0000 0.0135 0.0000 0.0000 0.0000 0.0000 88. (0.00202) RY*( 3) B 11 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0162 0.0000 0.9987 -0.0093 0.0000 0.0000 89. (0.00072) RY*( 4) B 11 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 90. (0.00042) RY*( 5) B 11 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 91. (0.00021) RY*( 6) B 11 s( 86.71%)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 0.3381 0.0136 92. (0.00012) RY*( 7) B 11 s( 0.00%)p 1.00( 63.28%)d 0.58( 36.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7955 0.0000 0.0184 0.6057 0.0000 0.0000 93. (0.00000) RY*( 8) B 11 s( 0.00%)p 1.00( 36.84%)d 1.71( 63.16%) 94. (0.00000) RY*( 9) B 11 s( 26.31%)p 0.57( 14.96%)d 2.23( 58.74%) 95. (0.00001) RY*(10) B 11 s( 0.18%)p 1.47( 0.26%)d99.99( 99.56%) 96. (0.00332) RY*( 1) B 12 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0300 -0.0349 -0.7743 -0.0202 -0.4471 0.0000 0.0000 0.3829 0.0000 0.0000 0.2211 -0.0480 97. (0.00272) RY*( 2) B 12 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0409 -0.4983 -0.0709 0.8630 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0117 0.0000 98. (0.00202) RY*( 3) B 12 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0162 0.0000 -0.4913 0.8695 0.0000 0.0000 99. (0.00072) RY*( 4) B 12 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 -0.0258 0.1483 -0.0149 0.0856 0.0000 0.0000 0.2762 0.0000 0.0000 0.1594 0.0306 100. (0.00042) RY*( 5) B 12 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0288 0.0091 -0.0499 -0.0158 0.0000 0.0000 -0.4991 0.0000 0.0000 0.8644 0.0000 101. (0.00021) RY*( 6) B 12 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1352 0.9213 0.0067 -0.1172 0.0039 -0.0677 0.0000 0.0000 -0.2928 0.0000 0.0000 -0.1690 0.0136 102. (0.00012) RY*( 7) B 12 s( 0.00%)p 1.00( 63.28%)d 0.58( 36.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7955 0.0000 -0.5337 -0.2869 0.0000 0.0000 103. (0.00000) RY*( 8) B 12 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 104. (0.00000) RY*( 9) B 12 s( 0.00%)p 1.00( 36.84%)d 1.71( 63.16%) 105. (0.00001) RY*(10) B 12 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 106. (0.01234) BD*( 1) H 1 - N 9 ( 71.92%) 0.8481* H 1 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 0.0000 ( 28.08%) -0.5299* N 9 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7606 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 11 ( 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 11 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 8 ( 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 8 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 10 ( 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 10 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 7 ( 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 7 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 12 ( 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 12 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) N 7 - B 10 ( 23.53%) 0.4851* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.7071 0.0001 -0.3379 0.0159 0.0000 0.0000 0.0057 0.0000 0.0000 0.0044 -0.0085 ( 76.47%) -0.8745* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.7260 0.0213 0.3933 0.0538 0.0000 0.0000 0.0360 0.0000 0.0000 0.0273 -0.0206 113. (0.17642) BD*( 2) N 7 - B 10 ( 11.79%) 0.3433* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 0.0005 0.0046 0.0000 0.0000 ( 88.21%) -0.9392* B 10 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 -0.0573 -0.0220 0.0000 0.0000 114. (0.01539) BD*( 1) N 7 - B 12 ( 23.53%) 0.4851* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.7071 0.0001 0.3379 -0.0159 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0044 0.0085 ( 76.47%) -0.8745* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.7260 0.0213 -0.3933 -0.0538 0.0000 0.0000 0.0360 0.0000 0.0000 -0.0273 0.0206 115. (0.01539) BD*( 1) N 8 - B 10 ( 23.53%) 0.4851* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.0609 0.0137 -0.7813 0.0081 0.0000 0.0000 0.0009 0.0000 0.0000 0.0071 0.0085 ( 76.47%) -0.8745* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.0224 0.0359 0.8253 0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 0.0449 0.0206 116. (0.01539) BD*( 1) N 8 - B 11 ( 23.53%) 0.4851* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6461 -0.0138 -0.4434 -0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0028 -0.0085 ( 76.47%) -0.8745* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7036 -0.0572 0.4321 -0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -0.0206 117. (0.17642) BD*( 2) N 8 - B 11 ( 11.79%) 0.3433* N 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 -0.0042 -0.0019 0.0000 0.0000 ( 88.21%) -0.9392* B 11 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 0.0477 -0.0386 0.0000 0.0000 118. (0.01539) BD*( 1) N 9 - B 11 ( 23.53%) 0.4851* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.6461 0.0138 -0.4434 -0.0079 0.0000 0.0000 0.0067 0.0000 0.0000 0.0028 -0.0085 ( 76.47%) -0.8745* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.7036 0.0572 0.4321 -0.0085 0.0000 0.0000 0.0417 0.0000 0.0000 0.0175 -0.0206 119. (0.01539) BD*( 1) N 9 - B 12 ( 23.53%) 0.4851* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.0609 -0.0137 -0.7813 0.0081 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0071 0.0085 ( 76.47%) -0.8745* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0224 -0.0359 0.8253 0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0449 0.0206 120. (0.17642) BD*( 2) N 9 - B 12 ( 11.79%) 0.3433* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 0.0037 -0.0027 0.0000 0.0000 ( 88.21%) -0.9392* B 12 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 0.0096 0.0606 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) N 7 - B 10 90.0 208.6 90.0 204.5 4.1 90.0 30.9 2.3 8. BD ( 2) N 7 - B 10 90.0 208.6 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) N 7 - B 12 90.0 331.4 90.0 335.5 4.1 90.0 149.1 2.3 10. BD ( 1) N 8 - B 10 90.0 91.4 90.0 95.5 4.1 90.0 269.1 2.3 11. BD ( 1) N 8 - B 11 90.0 328.6 90.0 324.5 4.1 90.0 150.9 2.3 12. BD ( 2) N 8 - B 11 90.0 328.6 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) N 9 - B 11 90.0 211.4 90.0 215.5 4.1 90.0 29.1 2.3 14. BD ( 1) N 9 - B 12 90.0 88.6 90.0 84.5 4.1 90.0 270.9 2.3 15. BD ( 2) N 9 - B 12 90.0 88.6 0.0 0.0 90.0 0.0 0.0 90.0 113. BD*( 2) N 7 - B 10 90.0 208.6 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) N 8 - B 11 90.0 328.6 0.0 0.0 90.0 0.0 0.0 90.0 120. BD*( 2) N 9 - B 12 90.0 88.6 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 9 / 86. RY*( 1) B 11 0.90 1.53 0.033 1. BD ( 1) H 1 - N 9 / 96. RY*( 1) B 12 0.90 1.53 0.033 1. BD ( 1) H 1 - N 9 /114. BD*( 1) N 7 - B 12 1.83 1.12 0.040 1. BD ( 1) H 1 - N 9 /116. BD*( 1) N 8 - B 11 1.83 1.12 0.040 1. BD ( 1) H 1 - N 9 /118. BD*( 1) N 9 - B 11 1.12 1.12 0.032 1. BD ( 1) H 1 - N 9 /119. BD*( 1) N 9 - B 12 1.12 1.12 0.032 2. BD ( 1) H 2 - B 11 / 56. RY*( 1) N 8 0.70 1.88 0.032 2. BD ( 1) H 2 - B 11 / 66. RY*( 1) N 9 0.70 1.88 0.032 2. BD ( 1) H 2 - B 11 /115. BD*( 1) N 8 - B 10 3.38 0.91 0.050 2. BD ( 1) H 2 - B 11 /119. BD*( 1) N 9 - B 12 3.38 0.91 0.050 3. BD ( 1) H 3 - N 8 / 76. RY*( 1) B 10 0.90 1.53 0.033 3. BD ( 1) H 3 - N 8 / 86. RY*( 1) B 11 0.90 1.53 0.033 3. BD ( 1) H 3 - N 8 /112. BD*( 1) N 7 - B 10 1.83 1.12 0.040 3. BD ( 1) H 3 - N 8 /115. BD*( 1) N 8 - B 10 1.12 1.12 0.032 3. BD ( 1) H 3 - N 8 /116. BD*( 1) N 8 - B 11 1.12 1.12 0.032 3. BD ( 1) H 3 - N 8 /118. BD*( 1) N 9 - B 11 1.83 1.12 0.040 4. BD ( 1) H 4 - B 10 / 46. RY*( 1) N 7 0.70 1.88 0.032 4. BD ( 1) H 4 - B 10 / 56. RY*( 1) N 8 0.70 1.88 0.032 4. BD ( 1) H 4 - B 10 /114. BD*( 1) N 7 - B 12 3.38 0.91 0.050 4. BD ( 1) H 4 - B 10 /116. BD*( 1) N 8 - B 11 3.38 0.91 0.050 5. BD ( 1) H 5 - N 7 / 76. RY*( 1) B 10 0.90 1.53 0.033 5. BD ( 1) H 5 - N 7 / 96. RY*( 1) B 12 0.90 1.53 0.033 5. BD ( 1) H 5 - N 7 /112. BD*( 1) N 7 - B 10 1.12 1.12 0.032 5. BD ( 1) H 5 - N 7 /114. BD*( 1) N 7 - B 12 1.12 1.12 0.032 5. BD ( 1) H 5 - N 7 /115. BD*( 1) N 8 - B 10 1.83 1.12 0.040 5. BD ( 1) H 5 - N 7 /119. BD*( 1) N 9 - B 12 1.83 1.12 0.040 6. BD ( 1) H 6 - B 12 / 46. RY*( 1) N 7 0.70 1.88 0.032 6. BD ( 1) H 6 - B 12 / 66. RY*( 1) N 9 0.70 1.88 0.032 6. BD ( 1) H 6 - B 12 /112. BD*( 1) N 7 - B 10 3.38 0.91 0.050 6. BD ( 1) H 6 - B 12 /118. BD*( 1) N 9 - B 11 3.38 0.91 0.050 7. BD ( 1) N 7 - B 10 / 97. RY*( 2) B 12 1.29 1.11 0.034 7. BD ( 1) N 7 - B 10 /108. BD*( 1) H 3 - N 8 1.89 1.18 0.042 7. BD ( 1) N 7 - B 10 /110. BD*( 1) H 5 - N 7 1.64 1.18 0.039 7. BD ( 1) N 7 - B 10 /111. BD*( 1) H 6 - B 12 1.52 1.20 0.038 7. BD ( 1) N 7 - B 10 /114. BD*( 1) N 7 - B 12 5.00 1.19 0.069 7. BD ( 1) N 7 - B 10 /119. BD*( 1) N 9 - B 12 0.63 1.19 0.025 8. BD ( 2) N 7 - B 10 / 39. RY*( 2) H 5 0.74 2.54 0.040 8. BD ( 2) N 7 - B 10 / 98. RY*( 3) B 12 0.95 1.85 0.039 8. BD ( 2) N 7 - B 10 /102. RY*( 7) B 12 1.18 1.08 0.033 8. BD ( 2) N 7 - B 10 /113. BD*( 2) N 7 - B 10 0.72 0.33 0.014 8. BD ( 2) N 7 - B 10 /120. BD*( 2) N 9 - B 12 37.57 0.33 0.100 9. BD ( 1) N 7 - B 12 / 77. RY*( 2) B 10 1.29 1.11 0.034 9. BD ( 1) N 7 - B 12 /106. BD*( 1) H 1 - N 9 1.89 1.18 0.042 9. BD ( 1) N 7 - B 12 /109. BD*( 1) H 4 - B 10 1.52 1.20 0.038 9. BD ( 1) N 7 - B 12 /110. BD*( 1) H 5 - N 7 1.64 1.18 0.039 9. BD ( 1) N 7 - B 12 /112. BD*( 1) N 7 - B 10 5.00 1.19 0.069 9. BD ( 1) N 7 - B 12 /115. BD*( 1) N 8 - B 10 0.63 1.19 0.025 10. BD ( 1) N 8 - B 10 / 87. RY*( 2) B 11 1.29 1.11 0.034 10. BD ( 1) N 8 - B 10 /107. BD*( 1) H 2 - B 11 1.52 1.20 0.038 10. BD ( 1) N 8 - B 10 /108. BD*( 1) H 3 - N 8 1.64 1.18 0.039 10. BD ( 1) N 8 - B 10 /110. BD*( 1) H 5 - N 7 1.89 1.18 0.042 10. BD ( 1) N 8 - B 10 /116. BD*( 1) N 8 - B 11 5.00 1.19 0.069 10. BD ( 1) N 8 - B 10 /118. BD*( 1) N 9 - B 11 0.63 1.19 0.025 11. BD ( 1) N 8 - B 11 / 77. RY*( 2) B 10 1.29 1.11 0.034 11. BD ( 1) N 8 - B 11 /106. BD*( 1) H 1 - N 9 1.89 1.18 0.042 11. BD ( 1) N 8 - B 11 /108. BD*( 1) H 3 - N 8 1.64 1.18 0.039 11. BD ( 1) N 8 - B 11 /109. BD*( 1) H 4 - B 10 1.52 1.20 0.038 11. BD ( 1) N 8 - B 11 /112. BD*( 1) N 7 - B 10 0.63 1.19 0.025 11. BD ( 1) N 8 - B 11 /115. BD*( 1) N 8 - B 10 5.00 1.19 0.069 12. BD ( 2) N 8 - B 11 / 31. RY*( 2) H 3 0.74 2.54 0.040 12. BD ( 2) N 8 - B 11 / 78. RY*( 3) B 10 0.95 1.85 0.039 12. BD ( 2) N 8 - B 11 / 82. RY*( 7) B 10 1.18 1.08 0.033 12. BD ( 2) N 8 - B 11 /113. BD*( 2) N 7 - B 10 37.57 0.33 0.100 12. BD ( 2) N 8 - B 11 /117. BD*( 2) N 8 - B 11 0.72 0.33 0.014 13. BD ( 1) N 9 - B 11 / 97. RY*( 2) B 12 1.29 1.11 0.034 13. BD ( 1) N 9 - B 11 /106. BD*( 1) H 1 - N 9 1.64 1.18 0.039 13. BD ( 1) N 9 - B 11 /108. BD*( 1) H 3 - N 8 1.89 1.18 0.042 13. BD ( 1) N 9 - B 11 /111. BD*( 1) H 6 - B 12 1.52 1.20 0.038 13. BD ( 1) N 9 - B 11 /114. BD*( 1) N 7 - B 12 0.63 1.19 0.025 13. BD ( 1) N 9 - B 11 /119. BD*( 1) N 9 - B 12 5.00 1.19 0.069 14. BD ( 1) N 9 - B 12 / 87. RY*( 2) B 11 1.29 1.11 0.034 14. BD ( 1) N 9 - B 12 /106. BD*( 1) H 1 - N 9 1.64 1.18 0.039 14. BD ( 1) N 9 - B 12 /107. BD*( 1) H 2 - B 11 1.52 1.20 0.038 14. BD ( 1) N 9 - B 12 /110. BD*( 1) H 5 - N 7 1.89 1.18 0.042 14. BD ( 1) N 9 - B 12 /116. BD*( 1) N 8 - B 11 0.63 1.19 0.025 14. BD ( 1) N 9 - B 12 /118. BD*( 1) N 9 - B 11 5.00 1.19 0.069 15. BD ( 2) N 9 - B 12 / 23. RY*( 2) H 1 0.74 2.54 0.040 15. BD ( 2) N 9 - B 12 / 88. RY*( 3) B 11 0.95 1.85 0.039 15. BD ( 2) N 9 - B 12 / 92. RY*( 7) B 11 1.18 1.08 0.033 15. BD ( 2) N 9 - B 12 /117. BD*( 2) N 8 - B 11 37.57 0.33 0.100 15. BD ( 2) N 9 - B 12 /120. BD*( 2) N 9 - B 12 0.72 0.33 0.014 16. CR ( 1) N 7 / 77. RY*( 2) B 10 1.82 14.56 0.145 16. CR ( 1) N 7 / 97. RY*( 2) B 12 1.82 14.56 0.145 16. CR ( 1) N 7 /112. BD*( 1) N 7 - B 10 0.75 14.64 0.094 16. CR ( 1) N 7 /114. BD*( 1) N 7 - B 12 0.75 14.64 0.094 17. CR ( 1) N 8 / 77. RY*( 2) B 10 1.82 14.56 0.145 17. CR ( 1) N 8 / 87. RY*( 2) B 11 1.82 14.56 0.145 17. CR ( 1) N 8 /115. BD*( 1) N 8 - B 10 0.75 14.64 0.094 17. CR ( 1) N 8 /116. BD*( 1) N 8 - B 11 0.75 14.64 0.094 18. CR ( 1) N 9 / 87. RY*( 2) B 11 1.82 14.56 0.145 18. CR ( 1) N 9 / 97. RY*( 2) B 12 1.82 14.56 0.145 18. CR ( 1) N 9 /118. BD*( 1) N 9 - B 11 0.75 14.64 0.094 18. CR ( 1) N 9 /119. BD*( 1) N 9 - B 12 0.75 14.64 0.094 19. CR ( 1) B 10 /108. BD*( 1) H 3 - N 8 0.94 7.14 0.074 19. CR ( 1) B 10 /110. BD*( 1) H 5 - N 7 0.94 7.14 0.074 19. CR ( 1) B 10 /114. BD*( 1) N 7 - B 12 2.03 7.16 0.108 19. CR ( 1) B 10 /116. BD*( 1) N 8 - B 11 2.03 7.16 0.108 20. CR ( 1) B 11 /106. BD*( 1) H 1 - N 9 0.94 7.14 0.074 20. CR ( 1) B 11 /108. BD*( 1) H 3 - N 8 0.94 7.14 0.074 20. CR ( 1) B 11 /115. BD*( 1) N 8 - B 10 2.03 7.16 0.108 20. CR ( 1) B 11 /119. BD*( 1) N 9 - B 12 2.03 7.16 0.108 21. CR ( 1) B 12 /106. BD*( 1) H 1 - N 9 0.94 7.14 0.074 21. CR ( 1) B 12 /110. BD*( 1) H 5 - N 7 0.94 7.14 0.074 21. CR ( 1) B 12 /112. BD*( 1) N 7 - B 10 2.03 7.16 0.108 21. CR ( 1) B 12 /118. BD*( 1) N 9 - B 11 2.03 7.16 0.108 113. BD*( 2) N 7 - B 10 / 78. RY*( 3) B 10 0.52 1.51 0.084 113. BD*( 2) N 7 - B 10 / 82. RY*( 7) B 10 1.60 0.75 0.104 117. BD*( 2) N 8 - B 11 / 88. RY*( 3) B 11 0.52 1.51 0.084 117. BD*( 2) N 8 - B 11 / 92. RY*( 7) B 11 1.60 0.75 0.104 120. BD*( 2) N 9 - B 12 / 98. RY*( 3) B 12 0.52 1.51 0.084 120. BD*( 2) N 9 - B 12 /102. RY*( 7) B 12 1.60 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) H 1 - N 9 1.98495 -0.61480 114(v),116(v),118(g),119(g) 86(v),96(v) 2. BD ( 1) H 2 - B 11 1.98670 -0.40393 115(v),119(v),56(v),66(v) 3. BD ( 1) H 3 - N 8 1.98495 -0.61480 112(v),118(v),115(g),116(g) 76(v),86(v) 4. BD ( 1) H 4 - B 10 1.98670 -0.40393 114(v),116(v),46(v),56(v) 5. BD ( 1) H 5 - N 7 1.98495 -0.61480 115(v),119(v),112(g),114(g) 76(v),96(v) 6. BD ( 1) H 6 - B 12 1.98670 -0.40393 112(v),118(v),46(v),66(v) 7. BD ( 1) N 7 - B 10 1.98438 -0.68871 114(g),108(v),110(g),111(v) 97(v),119(v) 8. BD ( 2) N 7 - B 10 1.82090 -0.27139 120(v),102(v),98(v),39(v) 113(g) 9. BD ( 1) N 7 - B 12 1.98438 -0.68871 112(g),106(v),110(g),109(v) 77(v),115(v) 10. BD ( 1) N 8 - B 10 1.98438 -0.68871 116(g),110(v),108(g),107(v) 87(v),118(v) 11. BD ( 1) N 8 - B 11 1.98438 -0.68871 115(g),106(v),108(g),109(v) 77(v),112(v) 12. BD ( 2) N 8 - B 11 1.82090 -0.27139 113(v),82(v),78(v),31(v) 117(g) 13. BD ( 1) N 9 - B 11 1.98438 -0.68871 119(g),108(v),106(g),111(v) 97(v),114(v) 14. BD ( 1) N 9 - B 12 1.98438 -0.68871 118(g),110(v),106(g),107(v) 87(v),116(v) 15. BD ( 2) N 9 - B 12 1.82090 -0.27139 117(v),92(v),88(v),23(v) 120(g) 16. CR ( 1) N 7 1.99943 -14.13097 77(v),97(v),112(g),114(g) 17. CR ( 1) N 8 1.99943 -14.13097 77(v),87(v),115(g),116(g) 18. CR ( 1) N 9 1.99943 -14.13097 87(v),97(v),118(g),119(g) 19. CR ( 1) B 10 1.99917 -6.65246 114(v),116(v),108(v),110(v) 20. CR ( 1) B 11 1.99917 -6.65246 115(v),119(v),106(v),108(v) 21. CR ( 1) B 12 1.99917 -6.65246 112(v),118(v),106(v),110(v) 22. RY*( 1) H 1 0.00102 0.69917 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 3.01234 26. RY*( 1) H 2 0.00025 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 0.69917 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 3.01234 34. RY*( 1) H 4 0.00025 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 0.69917 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 3.01234 42. RY*( 1) H 6 0.00025 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) N 7 0.00156 1.47229 47. RY*( 2) N 7 0.00095 1.19037 48. RY*( 3) N 7 0.00010 2.12751 49. RY*( 4) N 7 0.00009 1.25355 50. RY*( 5) N 7 0.00004 1.98326 51. RY*( 6) N 7 0.00003 2.50496 52. RY*( 7) N 7 0.00002 3.43736 53. RY*( 8) N 7 0.00000 1.51042 54. RY*( 9) N 7 0.00001 2.49543 55. RY*( 10) N 7 0.00001 2.22083 56. RY*( 1) N 8 0.00156 1.47229 57. RY*( 2) N 8 0.00095 1.19037 58. RY*( 3) N 8 0.00010 2.12751 59. RY*( 4) N 8 0.00009 1.25355 60. RY*( 5) N 8 0.00004 1.98326 61. RY*( 6) N 8 0.00003 2.50496 62. RY*( 7) N 8 0.00002 3.44083 63. RY*( 8) N 8 0.00000 1.51042 64. RY*( 9) N 8 0.00001 2.49074 65. RY*( 10) N 8 0.00001 2.22205 66. RY*( 1) N 9 0.00156 1.47229 67. RY*( 2) N 9 0.00095 1.19037 68. RY*( 3) N 9 0.00010 2.12751 69. RY*( 4) N 9 0.00009 1.25355 70. RY*( 5) N 9 0.00004 1.98326 71. RY*( 6) N 9 0.00003 2.50496 72. RY*( 7) N 9 0.00002 3.44083 73. RY*( 8) N 9 0.00000 1.51042 74. RY*( 9) N 9 0.00001 2.49074 75. RY*( 10) N 9 0.00001 2.22205 76. RY*( 1) B 10 0.00332 0.91846 77. RY*( 2) B 10 0.00272 0.42622 78. RY*( 3) B 10 0.00202 1.57571 79. RY*( 4) B 10 0.00072 0.92296 80. RY*( 5) B 10 0.00042 2.00895 81. RY*( 6) B 10 0.00021 2.78008 82. RY*( 7) B 10 0.00012 0.81015 83. RY*( 8) B 10 0.00000 2.16666 84. RY*( 9) B 10 0.00000 1.14450 85. RY*( 10) B 10 0.00001 1.89136 86. RY*( 1) B 11 0.00332 0.91846 87. RY*( 2) B 11 0.00272 0.42622 88. RY*( 3) B 11 0.00202 1.57571 89. RY*( 4) B 11 0.00072 0.92296 90. RY*( 5) B 11 0.00042 2.00895 91. RY*( 6) B 11 0.00021 2.78008 92. RY*( 7) B 11 0.00012 0.81015 93. RY*( 8) B 11 0.00000 1.14450 94. RY*( 9) B 11 0.00000 2.16902 95. RY*( 10) B 11 0.00001 1.88901 96. RY*( 1) B 12 0.00332 0.91846 97. RY*( 2) B 12 0.00272 0.42622 98. RY*( 3) B 12 0.00202 1.57571 99. RY*( 4) B 12 0.00072 0.92296 100. RY*( 5) B 12 0.00042 2.00895 101. RY*( 6) B 12 0.00021 2.78008 102. RY*( 7) B 12 0.00012 0.81015 103. RY*( 8) B 12 0.00000 2.16666 104. RY*( 9) B 12 0.00000 1.14450 105. RY*( 10) B 12 0.00001 1.89136 106. BD*( 1) H 1 - N 9 0.01234 0.49137 107. BD*( 1) H 2 - B 11 0.00614 0.50974 108. BD*( 1) H 3 - N 8 0.01234 0.49137 109. BD*( 1) H 4 - B 10 0.00614 0.50974 110. BD*( 1) H 5 - N 7 0.01234 0.49137 111. BD*( 1) H 6 - B 12 0.00614 0.50974 112. BD*( 1) N 7 - B 10 0.01539 0.50520 113. BD*( 2) N 7 - B 10 0.17642 0.06322 120(v),117(v),82(g),78(g) 114. BD*( 1) N 7 - B 12 0.01539 0.50520 115. BD*( 1) N 8 - B 10 0.01539 0.50520 116. BD*( 1) N 8 - B 11 0.01539 0.50520 117. BD*( 2) N 8 - B 11 0.17642 0.06322 120(v),113(v),92(g),88(g) 118. BD*( 1) N 9 - B 11 0.01539 0.50520 119. BD*( 1) N 9 - B 12 0.01539 0.50520 120. BD*( 2) N 9 - B 12 0.17642 0.06322 117(v),113(v),102(g),98(g) ------------------------------- Total Lewis 41.27973 ( 98.2851%) Valence non-Lewis 0.67702 ( 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 --- -6.5952 -6.4169 -5.9633 -0.0097 0.0576 0.1409 Low frequencies --- 289.2513 289.2617 403.8549 Diagonal vibrational polarizability: 7.3616019 7.3608485 14.1805344 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 -- 289.2513 289.2617 403.8549 Red. masses -- 2.9260 2.9260 1.9253 Frc consts -- 0.1442 0.1442 0.1850 IR Inten -- 0.0000 0.0000 23.7844 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.26 0.00 0.00 -0.07 0.00 0.00 0.16 2 1 0.00 0.00 -0.18 0.00 0.00 0.67 0.00 0.00 0.53 3 1 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 0.16 4 1 0.00 0.00 0.67 0.00 0.00 -0.18 0.00 0.00 0.53 5 1 0.00 0.00 -0.07 0.00 0.00 0.26 0.00 0.00 0.16 6 1 0.00 0.00 -0.49 0.00 0.00 -0.49 0.00 0.00 0.53 7 7 0.00 0.00 -0.06 0.00 0.00 0.24 0.00 0.00 -0.13 8 7 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 -0.13 9 7 0.00 0.00 0.24 0.00 0.00 -0.06 0.00 0.00 -0.13 10 5 0.00 0.00 0.22 0.00 0.00 -0.06 0.00 0.00 0.10 11 5 0.00 0.00 -0.06 0.00 0.00 0.22 0.00 0.00 0.10 12 5 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 0.10 4 5 6 E' E' E" Frequencies -- 524.8701 524.8704 708.8923 Red. masses -- 6.4527 6.4527 1.1572 Frc consts -- 1.0474 1.0474 0.3426 IR Inten -- 0.6380 0.6377 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.32 -0.13 0.00 0.01 0.20 0.00 0.00 0.00 0.77 2 1 -0.24 0.09 0.00 -0.07 -0.34 0.00 0.00 0.00 0.03 3 1 0.28 0.02 0.00 0.16 0.24 0.00 0.00 0.00 -0.57 4 1 -0.33 0.12 0.00 -0.04 -0.26 0.00 0.00 0.00 -0.13 5 1 0.17 -0.09 0.00 0.05 0.35 0.00 0.00 0.00 -0.21 6 1 -0.31 0.03 0.00 -0.13 -0.28 0.00 0.00 0.00 0.09 7 7 -0.17 -0.09 0.00 -0.05 0.35 0.00 0.00 0.00 0.02 8 7 0.16 0.24 0.00 0.29 0.02 0.00 0.00 0.00 0.05 9 7 0.28 -0.22 0.00 -0.17 -0.10 0.00 0.00 0.00 -0.07 10 5 -0.28 0.20 0.00 0.14 0.06 0.00 0.00 0.00 0.05 11 5 0.13 0.09 0.00 0.03 -0.35 0.00 0.00 0.00 -0.01 12 5 -0.17 -0.21 0.00 -0.27 -0.05 0.00 0.00 0.00 -0.04 7 8 9 E" A2" A1' Frequencies -- 708.9326 731.2351 864.4001 Red. masses -- 1.1572 1.2619 7.4066 Frc consts -- 0.3427 0.3975 3.2606 IR Inten -- 0.0000 60.1874 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 -0.57 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 7 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.41 0.00 8 7 0.00 0.00 0.05 0.00 0.00 0.02 -0.35 -0.20 0.00 9 7 0.00 0.00 0.02 0.00 0.00 0.02 0.35 -0.20 0.00 10 5 0.00 0.00 -0.01 0.00 0.00 -0.09 -0.01 0.00 0.00 11 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 -0.01 0.00 12 5 0.00 0.00 -0.04 0.00 0.00 -0.09 0.01 0.00 0.00 10 11 12 E" E" A2" Frequencies -- 927.5766 927.5778 936.7888 Red. masses -- 1.4797 1.4797 1.4559 Frc consts -- 0.7501 0.7501 0.7528 IR Inten -- 0.0000 0.0000 235.6707 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.18 0.00 0.00 -0.05 0.00 0.00 -0.28 2 1 0.00 0.00 -0.20 0.00 0.00 0.75 0.00 0.00 0.49 3 1 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 -0.27 4 1 0.00 0.00 0.75 0.00 0.00 -0.20 0.00 0.00 0.49 5 1 0.00 0.00 -0.05 0.00 0.00 0.18 0.00 0.00 -0.27 6 1 0.00 0.00 -0.55 0.00 0.00 -0.55 0.00 0.00 0.49 7 7 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.06 8 7 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.06 9 7 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.06 10 5 0.00 0.00 -0.16 0.00 0.00 0.04 0.00 0.00 -0.10 11 5 0.00 0.00 0.04 0.00 0.00 -0.16 0.00 0.00 -0.10 12 5 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 -0.10 13 14 15 ?A ?A ?A Frequencies -- 944.5358 944.5400 944.8882 Red. masses -- 1.6475 1.6475 5.7230 Frc consts -- 0.8660 0.8660 3.0105 IR Inten -- 0.0043 0.0044 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 0.26 0.00 -0.04 0.12 0.00 -0.01 0.01 0.00 2 1 0.18 -0.13 0.00 0.68 0.04 0.00 0.00 0.42 0.00 3 1 -0.17 0.17 0.00 0.06 -0.23 0.00 0.01 0.01 0.00 4 1 0.37 0.57 0.00 -0.02 0.22 0.00 0.37 -0.21 0.00 5 1 0.08 -0.09 0.00 0.31 0.02 0.00 0.00 -0.01 0.00 6 1 -0.33 0.38 0.00 0.16 -0.48 0.00 -0.37 -0.20 0.00 7 7 0.01 -0.09 0.00 0.05 0.02 0.00 0.00 0.01 0.00 8 7 -0.07 0.00 0.00 -0.04 -0.06 0.00 -0.01 0.00 0.00 9 7 0.04 0.03 0.00 -0.07 0.05 0.00 0.01 0.00 0.00 10 5 0.08 0.08 0.00 -0.09 0.09 0.00 0.34 -0.20 0.00 11 5 0.03 -0.13 0.00 0.11 0.03 0.00 0.00 0.39 0.00 12 5 -0.12 0.02 0.00 -0.04 -0.11 0.00 -0.34 -0.20 0.00 16 17 18 A2' E' E' Frequencies -- 1051.9221 1080.6268 1080.6310 Red. masses -- 1.0305 1.2593 1.2593 Frc consts -- 0.6718 0.8664 0.8664 IR Inten -- 0.0000 0.1971 0.1980 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.26 0.00 0.05 0.16 0.00 0.31 0.51 0.00 2 1 0.49 0.00 0.00 -0.50 0.01 0.00 -0.13 -0.05 0.00 3 1 -0.15 0.26 0.00 0.20 -0.39 0.00 -0.24 0.36 0.00 4 1 -0.25 -0.43 0.00 -0.11 -0.09 0.00 -0.24 -0.44 0.00 5 1 0.30 0.00 0.00 0.60 0.01 0.00 0.16 -0.04 0.00 6 1 -0.25 0.43 0.00 -0.22 0.30 0.00 0.15 -0.34 0.00 7 7 0.02 0.00 0.00 0.09 0.01 0.00 0.02 -0.03 0.00 8 7 -0.01 0.02 0.00 0.01 -0.07 0.00 -0.06 0.05 0.00 9 7 -0.01 -0.02 0.00 -0.02 0.04 0.00 0.05 0.08 0.00 10 5 0.00 0.01 0.00 -0.05 0.02 0.00 0.00 -0.03 0.00 11 5 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.01 -0.05 0.00 12 5 0.00 -0.01 0.00 -0.04 0.00 0.00 -0.02 -0.03 0.00 19 20 21 A2' A2' E' Frequencies -- 1245.2372 1314.0163 1400.1318 Red. masses -- 4.3463 1.4678 1.9467 Frc consts -- 3.9708 1.4932 2.2485 IR Inten -- 0.0000 0.0000 10.8082 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 0.15 0.09 0.00 2 1 -0.29 0.00 0.00 -0.25 0.00 0.00 0.45 -0.03 0.00 3 1 -0.19 0.33 0.00 -0.26 0.44 0.00 0.27 -0.34 0.00 4 1 0.14 0.25 0.00 0.12 0.21 0.00 0.15 0.05 0.00 5 1 0.38 0.00 0.00 0.51 0.00 0.00 0.59 -0.02 0.00 6 1 0.14 -0.25 0.00 0.12 -0.21 0.00 0.23 -0.25 0.00 7 7 0.15 0.00 0.00 -0.11 0.00 0.00 -0.07 -0.02 0.00 8 7 -0.07 0.13 0.00 0.05 -0.09 0.00 0.02 0.07 0.00 9 7 -0.07 -0.13 0.00 0.05 0.09 0.00 0.06 -0.06 0.00 10 5 -0.14 -0.25 0.00 0.01 0.01 0.00 0.04 -0.08 0.00 11 5 0.29 0.00 0.00 -0.01 0.00 0.00 -0.20 -0.02 0.00 12 5 -0.14 0.25 0.00 0.01 -0.01 0.00 -0.03 0.15 0.00 22 23 24 E' E' E' Frequencies -- 1400.1480 1492.1349 1492.1368 Red. masses -- 1.9467 4.2325 4.2323 Frc consts -- 2.2486 5.5522 5.5519 IR Inten -- 10.7981 494.0179 494.0507 Atom AN X Y Z X Y Z X Y Z 1 1 -0.27 -0.52 0.00 -0.31 -0.50 0.00 0.00 -0.18 0.00 2 1 -0.12 -0.10 0.00 0.06 -0.19 0.00 0.24 0.05 0.00 3 1 0.16 -0.41 0.00 0.27 -0.34 0.00 -0.16 0.40 0.00 4 1 -0.20 -0.40 0.00 0.16 0.18 0.00 -0.13 0.15 0.00 5 1 -0.16 -0.09 0.00 -0.16 0.09 0.00 -0.59 -0.02 0.00 6 1 0.10 -0.32 0.00 -0.21 0.08 0.00 -0.03 -0.22 0.00 7 7 0.02 -0.08 0.00 0.07 0.09 0.00 0.27 -0.02 0.00 8 7 -0.08 0.02 0.00 -0.04 0.21 0.00 0.16 -0.14 0.00 9 7 0.05 0.05 0.00 0.12 0.25 0.00 0.12 0.02 0.00 10 5 0.11 0.16 0.00 -0.09 -0.24 0.00 -0.18 0.02 0.00 11 5 0.05 -0.07 0.00 -0.07 -0.17 0.00 -0.26 0.04 0.00 12 5 -0.12 0.10 0.00 -0.01 -0.22 0.00 -0.20 0.10 0.00 25 26 27 E' E' A1' Frequencies -- 2641.0831 2641.0835 2651.0020 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5153 4.5153 4.5586 IR Inten -- 283.6012 283.5692 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.00 -0.01 -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 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 4 1 0.68 -0.39 0.00 -0.18 0.10 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 0.50 0.29 0.00 0.50 0.29 0.00 -0.50 -0.29 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 5 -0.06 0.04 0.00 0.02 -0.01 0.00 -0.05 0.03 0.00 11 5 0.00 0.02 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 12 5 -0.05 -0.03 0.00 -0.05 -0.03 0.00 0.05 0.03 0.00 28 29 30 A1' E' E' Frequencies -- 3641.1275 3642.9478 3642.9489 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4113 8.4143 8.4143 IR Inten -- 0.0000 39.6924 39.6815 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 -0.18 0.10 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 7 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 8 7 0.04 0.02 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 9 7 -0.04 0.02 0.00 -0.05 0.03 0.00 0.01 -0.01 0.00 10 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 5 and mass 11.00931 Atom 11 has atomic number 5 and mass 11.00931 Atom 12 has atomic number 5 and mass 11.00931 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.55945 342.55945 685.11889 X 0.25882 0.96593 0.00000 Y 0.96593 -0.25882 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): 5.26840 5.26840 2.63420 Zero-point vibrational energy 245764.7 (Joules/Mol) 58.73918 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.17 416.18 581.06 755.17 755.17 (Kelvin) 1019.94 1019.99 1052.08 1243.68 1334.57 1334.58 1347.83 1358.97 1358.98 1359.48 1513.48 1554.78 1554.78 1791.62 1890.57 2014.47 2014.50 2146.85 2146.85 3799.92 3799.93 3814.20 5238.76 5241.38 5241.38 Zero-point correction= 0.093607 (Hartree/Particle) Thermal correction to Energy= 0.098820 Thermal correction to Enthalpy= 0.099765 Thermal correction to Gibbs Free Energy= 0.067171 Sum of electronic and zero-point Energies= -242.590981 Sum of electronic and thermal Energies= -242.585767 Sum of electronic and thermal Enthalpies= -242.584823 Sum of electronic and thermal Free Energies= -242.617417 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.011 20.455 68.600 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.328 Vibrational 60.233 14.493 7.179 Vibration 1 0.686 1.694 1.478 Vibration 2 0.686 1.694 1.478 Vibration 3 0.769 1.462 0.949 Vibration 4 0.880 1.195 0.599 Vibration 5 0.880 1.195 0.599 Q Log10(Q) Ln(Q) Total Bot 0.126989D-30 -30.896233 -71.141206 Total V=0 0.144488D+13 12.159832 27.999048 Vib (Bot) 0.261574D-42 -42.582406 -98.049613 Vib (Bot) 1 0.661402D+00 -0.179535 -0.413394 Vib (Bot) 2 0.661374D+00 -0.179553 -0.413435 Vib (Bot) 3 0.440089D+00 -0.356460 -0.820778 Vib (Bot) 4 0.306156D+00 -0.514058 -1.183662 Vib (Bot) 5 0.306155D+00 -0.514058 -1.183663 Vib (V=0) 0.297618D+01 0.473659 1.090641 Vib (V=0) 1 0.132913D+01 0.123567 0.284523 Vib (V=0) 2 0.132911D+01 0.123559 0.284506 Vib (V=0) 3 0.116609D+01 0.066733 0.153658 Vib (V=0) 4 0.108629D+01 0.035944 0.082765 Vib (V=0) 5 0.108629D+01 0.035944 0.082764 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169166D+05 4.228314 9.736053 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000033664 0.000019436 0.000000000 2 1 0.000000000 -0.000090332 0.000000000 3 1 -0.000033664 0.000019436 0.000000000 4 1 0.000078230 0.000045166 0.000000000 5 1 0.000000000 -0.000038872 0.000000000 6 1 -0.000078230 0.000045166 0.000000000 7 7 0.000000000 0.000012667 0.000000000 8 7 0.000010970 -0.000006333 0.000000000 9 7 -0.000010970 -0.000006333 0.000000000 10 5 -0.000181546 -0.000104816 0.000000000 11 5 0.000000000 0.000209632 0.000000000 12 5 0.000181546 -0.000104816 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209632 RMS 0.000066943 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 --- 0.00860 0.00860 0.01374 0.02645 0.03930 Eigenvalues --- 0.03930 0.04349 0.04712 0.04713 0.05460 Eigenvalues --- 0.05460 0.08136 0.08136 0.13846 0.16566 Eigenvalues --- 0.16567 0.17011 0.17467 0.22372 0.32875 Eigenvalues --- 0.32875 0.60005 0.60005 0.71556 0.74197 Eigenvalues --- 0.99788 0.99788 1.15113 1.15113 1.15354 Angle between quadratic step and forces= 20.35 degrees. ClnCor: largest displacement from symmetrization is 6.47D-09 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 1. 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 -3.95907 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 3.95907 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 2.50001 0.00005 0.00000 0.00004 0.00004 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 -0.00014 -0.00014 4.57154 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 2.50001 0.00005 0.00000 0.00004 0.00004 2.50005 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 2.66353 0.00001 0.00000 -0.00005 -0.00005 2.66348 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 2.30668 0.00001 0.00000 -0.00004 -0.00004 2.30664 Y8 -1.33176 -0.00001 0.00000 0.00003 0.00003 -1.33174 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 -2.30668 -0.00001 0.00000 0.00004 0.00004 -2.30664 Y9 -1.33176 -0.00001 0.00000 0.00003 0.00003 -1.33174 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 2.37458 -0.00018 0.00000 -0.00028 -0.00028 2.37431 Y10 1.37097 -0.00010 0.00000 -0.00016 -0.00016 1.37081 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y11 -2.74193 0.00021 0.00000 0.00032 0.00032 -2.74161 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 -2.37458 0.00018 0.00000 0.00028 0.00028 -2.37431 Y12 1.37097 -0.00010 0.00000 -0.00016 -0.00016 1.37081 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.000318 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-1.176206D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-130|Freq|RB3LYP|6-31G(d,p)|B3H6N3|DB2716|10 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |Borazine optimisation freq||0,1|H,-2.0951138089,-1.2096143311,0.|H,0. ,-2.6459,0.|H,2.0951138089,-1.2096143311,0.|H,2.2914167808,1.322950285 7,0.|H,0.,2.4192292335,0.|H,-2.2914167808,1.3229502857,0.|N,0.,1.40947 9,0.|N,1.2206444551,-0.7047392143,0.|N,-1.2206444551,-0.7047392143,0.| B,1.2565749545,0.7254840787,0.|B,0.,-1.450967586,0.|B,-1.2565749545,0. 7254840787,0.||Version=EM64W-G09RevD.01|State=1-A1'|HF=-242.6845876|RM SD=1.740e-009|RMSF=6.694e-005|ZeroPoint=0.0936068|Thermal=0.0988205|Di pole=0.,0.,0.|DipoleDeriv=0.1409211,-0.0237498,0.,-0.0237062,0.1683181 ,0.,0.,0.,0.2573673,-0.1306702,0.,0.,0.,-0.3636185,0.,0.,0.,-0.1248706 ,0.1409211,0.0237498,0.,0.0237062,0.1683181,0.,0.,0.,0.2573673,-0.3053 996,-0.1008522,0.,-0.1008539,-0.1888979,0.,0.,0.,-0.1248797,0.1820218, 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IN THE BIBLE WHEN AN ASS SPOKE IT WAS CONSIDERED A MIRACLE. Job cpu time: 0 days 0 hours 5 minutes 50.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 12:53:23 2018.