Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8508. 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 17-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ev316\2nd year ionorganic comp lab\Aromaticity\EV316_B ORAZINE_FREQ.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------------- Borazine MOs and frequency -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B -1.2564 0.72538 0. H -2.29141 1.32295 0. B 0. -1.45077 0. H 0. -2.6459 0. B 1.2564 0.72538 0. H 2.29141 1.32295 0. N 0. 1.40944 0. H 0. 2.41914 0. N 1.22061 -0.70472 0. H 2.09503 -1.20957 0. N -1.22061 -0.70472 0. H -2.09503 -1.20957 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 5 0 -1.256401 0.725384 0.000000 2 1 0 -2.291412 1.322948 0.000000 3 5 0 0.000000 -1.450767 0.000000 4 1 0 0.000000 -2.645895 0.000000 5 5 0 1.256401 0.725384 0.000000 6 1 0 2.291412 1.322948 0.000000 7 7 0 0.000000 1.409437 0.000000 8 1 0 0.000000 2.419135 0.000000 9 7 0 1.220608 -0.704719 0.000000 10 1 0 2.095032 -1.209567 0.000000 11 7 0 -1.220608 -0.704719 0.000000 12 1 0 -2.095032 -1.209567 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.195128 0.000000 3 B 2.512803 3.597786 0.000000 4 H 3.597786 4.582825 1.195128 0.000000 5 B 2.512802 3.597785 2.512803 3.597786 0.000000 6 H 3.597785 4.582824 3.597786 4.582825 1.195128 7 N 1.430550 2.293044 2.860204 4.055332 1.430550 8 H 2.108871 2.540117 3.869902 5.065030 2.108871 9 N 2.860204 4.055332 1.430549 2.293043 1.430551 10 H 3.869902 5.065029 2.108871 2.540118 2.108871 11 N 1.430551 2.293045 1.430549 2.293043 2.860204 12 H 2.108871 2.540118 2.108871 2.540118 3.869902 6 7 8 9 10 6 H 0.000000 7 N 2.293044 0.000000 8 H 2.540117 1.009698 0.000000 9 N 2.293045 2.441217 3.353856 0.000000 10 H 2.540118 3.353855 4.190064 1.009697 0.000000 11 N 4.055332 2.441217 3.353856 2.441216 3.353855 12 H 5.065029 3.353855 4.190064 3.353855 4.190064 11 12 11 N 0.000000 12 H 1.009697 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 5 0 1.256401 0.725384 0.000000 2 1 0 2.291412 1.322948 0.000000 3 5 0 0.000000 -1.450767 0.000000 4 1 0 0.000000 -2.645895 0.000000 5 5 0 -1.256401 0.725384 0.000000 6 1 0 -2.291412 1.322948 0.000000 7 7 0 0.000000 1.409437 0.000000 8 1 0 0.000000 2.419135 0.000000 9 7 0 -1.220608 -0.704718 0.000000 10 1 0 -2.095032 -1.209568 0.000000 11 7 0 1.220608 -0.704719 0.000000 12 1 0 2.095032 -1.209568 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2691070 5.2691070 2.6345535 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 197.7547507220 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) = -242.684588061 A.U. after 12 cycles NFock= 12 Conv=0.24D-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 3.44D+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= 6.56D+00 6.97D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 6.62D-01 1.60D-01. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 1.72D-02 2.85D-02. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 1.38D-04 2.14D-03. 15 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 6.89D-07 1.45D-04. 9 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 1.58D-09 7.32D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 3.48D-12 3.51D-07. 1 vectors produced by pass 8 Test12= 1.39D-14 6.67D-09 XBig12= 7.25D-15 1.55D-08. 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 -- -14.31546 -14.31546 -14.31546 -6.74679 -6.74678 Alpha occ. eigenvalues -- -6.74678 -0.88857 -0.83517 -0.83517 -0.55138 Alpha occ. eigenvalues -- -0.52456 -0.52456 -0.43405 -0.43405 -0.43202 Alpha occ. eigenvalues -- -0.38643 -0.36135 -0.31991 -0.31991 -0.27594 Alpha occ. eigenvalues -- -0.27594 Alpha virt. eigenvalues -- 0.02424 0.02424 0.08952 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12500 0.16901 0.19643 0.19643 0.24254 Alpha virt. eigenvalues -- 0.27184 0.27184 0.28701 0.34562 0.34562 Alpha virt. eigenvalues -- 0.42109 0.45505 0.45505 0.47911 0.47911 Alpha virt. eigenvalues -- 0.50092 0.55311 0.55311 0.63690 0.67023 Alpha virt. eigenvalues -- 0.76392 0.76392 0.79018 0.79018 0.83800 Alpha virt. eigenvalues -- 0.83800 0.87420 0.88031 0.88504 0.88909 Alpha virt. eigenvalues -- 0.88909 1.02088 1.07216 1.07216 1.09348 Alpha virt. eigenvalues -- 1.11094 1.12893 1.20966 1.20966 1.24715 Alpha virt. eigenvalues -- 1.24715 1.30852 1.30852 1.31033 1.42172 Alpha virt. eigenvalues -- 1.42172 1.49849 1.66281 1.74483 1.74483 Alpha virt. eigenvalues -- 1.80273 1.80273 1.84805 1.84805 1.91408 Alpha virt. eigenvalues -- 1.93282 1.93282 1.98917 2.14878 2.14878 Alpha virt. eigenvalues -- 2.29928 2.32504 2.33077 2.33077 2.34719 Alpha virt. eigenvalues -- 2.34719 2.35666 2.37701 2.37701 2.44112 Alpha virt. eigenvalues -- 2.47264 2.49612 2.49612 2.59837 2.59837 Alpha virt. eigenvalues -- 2.71132 2.71132 2.73532 2.90044 2.90044 Alpha virt. eigenvalues -- 2.90137 3.11338 3.14804 3.14804 3.15225 Alpha virt. eigenvalues -- 3.44215 3.44215 3.56582 3.62927 3.62927 Alpha virt. eigenvalues -- 4.02055 4.16633 4.16633 4.31320 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 -6.74679 -6.74678 1 1 B 1S 0.00000 0.00000 0.00001 0.57325 0.70198 2 2S -0.00010 0.00006 0.00022 0.03277 0.03997 3 2PX 0.00001 -0.00028 -0.00025 -0.00139 -0.00105 4 2PY 0.00028 0.00032 -0.00015 -0.00080 -0.00054 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00041 -0.00024 -0.00054 -0.00460 -0.00844 7 3PX -0.00002 0.00022 0.00007 -0.00490 0.00198 8 3PY -0.00022 -0.00023 0.00004 -0.00283 0.00169 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00002 0.00019 0.00011 -0.00456 -0.00672 11 4YY -0.00021 -0.00008 0.00021 -0.00478 -0.00603 12 4ZZ 0.00004 -0.00002 -0.00006 -0.00588 -0.00726 13 4XY 0.00000 -0.00013 -0.00009 0.00022 -0.00025 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00001 0.00000 0.00001 -0.00061 -0.00052 17 2S 0.00000 0.00000 0.00006 0.00410 -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 3 B 1S 0.00000 0.00000 0.00001 0.57325 0.00000 22 2S 0.00000 -0.00012 0.00022 0.03277 0.00000 23 2PX -0.00048 0.00000 0.00000 0.00000 -0.00011 24 2PY 0.00000 -0.00017 0.00029 0.00160 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S 0.00000 0.00048 -0.00054 -0.00460 0.00000 27 3PX 0.00036 0.00000 0.00000 0.00000 -0.00094 28 3PY 0.00000 0.00015 -0.00008 0.00566 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX 0.00000 -0.00018 0.00025 -0.00489 0.00000 31 4YY 0.00000 -0.00004 0.00007 -0.00446 0.00000 32 4ZZ 0.00000 0.00005 -0.00006 -0.00588 0.00000 33 4XY -0.00023 0.00000 0.00000 0.00000 0.00044 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00000 -0.00001 0.00001 -0.00061 0.00000 37 2S 0.00000 0.00000 0.00006 0.00410 0.00000 38 3PX 0.00001 0.00000 0.00000 0.00000 0.00009 39 3PY 0.00000 0.00001 -0.00002 -0.00002 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 B 1S 0.00000 0.00000 0.00001 0.57325 -0.70198 42 2S 0.00010 0.00006 0.00022 0.03277 -0.03997 43 2PX 0.00001 0.00028 0.00025 0.00139 -0.00105 44 2PY -0.00028 0.00032 -0.00015 -0.00080 0.00054 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S -0.00041 -0.00024 -0.00054 -0.00460 0.00844 47 3PX -0.00002 -0.00022 -0.00007 0.00490 0.00198 48 3PY 0.00022 -0.00023 0.00004 -0.00283 -0.00169 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XX -0.00002 0.00019 0.00011 -0.00456 0.00672 51 4YY 0.00021 -0.00008 0.00021 -0.00478 0.00603 52 4ZZ -0.00004 -0.00002 -0.00006 -0.00588 0.00726 53 4XY 0.00000 0.00013 0.00009 -0.00022 -0.00025 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.00001 0.00000 0.00001 -0.00061 0.00052 57 2S 0.00000 0.00000 0.00006 0.00410 0.00031 58 3PX -0.00001 -0.00001 -0.00002 -0.00001 -0.00010 59 3PY 0.00001 0.00000 0.00001 0.00001 0.00011 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S 0.00000 0.81044 0.57308 -0.00007 0.00000 62 2S 0.00000 0.02840 0.02017 0.00097 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00027 64 2PY 0.00000 0.00038 0.00025 -0.00038 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00368 0.00246 -0.00857 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-0.00051 -0.00096 0.00029 0.00000 0.00000 98 3PX -0.00007 -0.00007 0.00005 0.00000 0.00000 99 3PY 0.00000 -0.00002 -0.00001 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 101 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S -0.00005 -0.00001 0.00000 0.00000 0.00000 107 3PX -0.00009 -0.00004 0.00000 0.00000 0.00000 108 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00012 0.00000 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 10 H 1S 0.21647 97 2S 0.07938 0.07783 98 3PX 0.00000 0.00000 0.00093 99 3PY 0.00000 0.00000 0.00000 0.00068 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 101 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00004 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00017 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00004 0.00057 0.00000 0.00000 0.00000 107 3PX 0.00010 0.00127 0.00000 0.00000 0.00000 108 3PY 0.00001 0.00006 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 11 N 1S 2.06025 102 2S -0.02568 0.38288 103 2PX 0.00000 0.00000 0.50632 104 2PY 0.00000 0.00000 0.00000 0.53802 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.57227 106 3S -0.03114 0.30351 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.11307 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.11646 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.22454 110 4XX -0.00074 -0.00332 0.00000 0.00000 0.00000 111 4YY -0.00076 -0.00306 0.00000 0.00000 0.00000 112 4ZZ -0.00055 -0.00793 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00193 0.02939 0.07212 0.02404 0.00000 117 2S -0.00033 0.00214 0.02807 0.00936 0.00000 118 3PX -0.00034 0.00403 0.00110 0.00293 0.00000 119 3PY -0.00011 0.00134 0.00293 0.00018 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00275 106 107 108 109 110 106 3S 0.41237 107 3PX 0.00000 0.09577 108 3PY 0.00000 0.00000 0.09663 109 3PZ 0.00000 0.00000 0.00000 0.32851 110 4XX -0.00317 0.00000 0.00000 0.00000 0.00058 111 4YY -0.00348 0.00000 0.00000 0.00000 -0.00001 112 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00005 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.04687 0.05340 0.01780 0.00000 0.00190 117 2S 0.00345 0.03410 0.01137 0.00000 0.00168 118 3PX 0.00268 -0.00001 0.00071 0.00000 0.00001 119 3PY 0.00089 0.00071 0.00066 0.00000 -0.00003 120 3PZ 0.00000 0.00000 0.00000 0.00334 0.00000 111 112 113 114 115 111 4YY 0.00049 112 4ZZ 0.00010 0.00060 113 4XY 0.00000 0.00000 0.00065 114 4XZ 0.00000 0.00000 0.00000 0.00007 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 116 12 H 1S -0.00076 -0.00103 0.00213 0.00000 0.00000 117 2S -0.00051 -0.00096 0.00029 0.00000 0.00000 118 3PX -0.00007 -0.00007 0.00005 0.00000 0.00000 119 3PY 0.00000 -0.00002 -0.00001 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 116 117 118 119 120 116 12 H 1S 0.21647 117 2S 0.07938 0.07783 118 3PX 0.00000 0.00000 0.00093 119 3PY 0.00000 0.00000 0.00000 0.00068 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 Gross orbital populations: 1 1 1 B 1S 1.99177 2 2S 0.54677 3 2PX 0.63446 4 2PY 0.61137 5 2PZ 0.25167 6 3S 0.24549 7 3PX 0.09921 8 3PY 0.05927 9 3PZ 0.16724 10 4XX 0.02597 11 4YY 0.02928 12 4ZZ -0.02133 13 4XY 0.02979 14 4XZ 0.00820 15 4YZ 0.01361 16 2 H 1S 0.52870 17 2S 0.55200 18 3PX 0.00395 19 3PY 0.00160 20 3PZ 0.00052 21 3 B 1S 1.99177 22 2S 0.54677 23 2PX 0.59983 24 2PY 0.64600 25 2PZ 0.25167 26 3S 0.24549 27 3PX 0.03930 28 3PY 0.11918 29 3PZ 0.16724 30 4XX 0.02929 31 4YY 0.02267 32 4ZZ -0.02133 33 4XY 0.03307 34 4XZ 0.01632 35 4YZ 0.00550 36 4 H 1S 0.52870 37 2S 0.55200 38 3PX 0.00042 39 3PY 0.00513 40 3PZ 0.00052 41 5 B 1S 1.99177 42 2S 0.54677 43 2PX 0.63446 44 2PY 0.61137 45 2PZ 0.25167 46 3S 0.24549 47 3PX 0.09921 48 3PY 0.05927 49 3PZ 0.16724 50 4XX 0.02597 51 4YY 0.02928 52 4ZZ -0.02133 53 4XY 0.02979 54 4XZ 0.00820 55 4YZ 0.01361 56 6 H 1S 0.52870 57 2S 0.55200 58 3PX 0.00395 59 3PY 0.00160 60 3PZ 0.00052 61 7 N 1S 1.99164 62 2S 0.77181 63 2PX 0.88750 64 2PY 0.80680 65 2PZ 0.86381 66 3S 0.79849 67 3PX 0.33526 68 3PY 0.34995 69 3PZ 0.68625 70 4XX -0.00295 71 4YY -0.00371 72 4ZZ -0.01870 73 4XY 0.00303 74 4XZ 0.00113 75 4YZ 0.00056 76 8 H 1S 0.52088 77 2S 0.20144 78 3PX 0.00600 79 3PY 0.01428 80 3PZ 0.00700 81 9 N 1S 1.99164 82 2S 0.77181 83 2PX 0.82698 84 2PY 0.86733 85 2PZ 0.86381 86 3S 0.79849 87 3PX 0.34627 88 3PY 0.33893 89 3PZ 0.68625 90 4XX -0.00543 91 4YY -0.00505 92 4ZZ -0.01870 93 4XY 0.00683 94 4XZ 0.00070 95 4YZ 0.00099 96 10 H 1S 0.52088 97 2S 0.20144 98 3PX 0.01221 99 3PY 0.00807 100 3PZ 0.00700 101 11 N 1S 1.99164 102 2S 0.77181 103 2PX 0.82698 104 2PY 0.86733 105 2PZ 0.86381 106 3S 0.79849 107 3PX 0.34627 108 3PY 0.33893 109 3PZ 0.68625 110 4XX -0.00543 111 4YY -0.00505 112 4ZZ -0.01870 113 4XY 0.00683 114 4XZ 0.00070 115 4YZ 0.00099 116 12 H 1S 0.52088 117 2S 0.20144 118 3PX 0.01221 119 3PY 0.00807 120 3PZ 0.00700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.477751 0.383119 -0.009014 0.002908 -0.009014 0.002908 2 H 0.383119 0.779633 0.002908 -0.000098 0.002908 -0.000098 3 B -0.009014 0.002908 3.477751 0.383119 -0.009014 0.002908 4 H 0.002908 -0.000098 0.383119 0.779633 0.002908 -0.000098 5 B -0.009014 0.002908 -0.009014 0.002908 3.477751 0.383119 6 H 0.002908 -0.000098 0.002908 -0.000098 0.383119 0.779633 7 N 0.460210 -0.037330 -0.017049 -0.000062 0.460210 -0.037330 8 H -0.030047 -0.003445 0.000832 0.000008 -0.030047 -0.003445 9 N -0.017049 -0.000062 0.460210 -0.037330 0.460210 -0.037330 10 H 0.000832 0.000008 -0.030047 -0.003445 -0.030047 -0.003445 11 N 0.460210 -0.037330 0.460210 -0.037330 -0.017049 -0.000062 12 H -0.030047 -0.003445 -0.030047 -0.003445 0.000832 0.000008 7 8 9 10 11 12 1 B 0.460210 -0.030047 -0.017049 0.000832 0.460210 -0.030047 2 H -0.037330 -0.003445 -0.000062 0.000008 -0.037330 -0.003445 3 B -0.017049 0.000832 0.460210 -0.030047 0.460210 -0.030047 4 H -0.000062 0.000008 -0.037330 -0.003445 -0.037330 -0.003445 5 B 0.460210 -0.030047 0.460210 -0.030047 -0.017049 0.000832 6 H -0.037330 -0.003445 -0.037330 -0.003445 -0.000062 0.000008 7 N 6.334794 0.356218 -0.026639 0.002242 -0.026639 0.002242 8 H 0.356218 0.455253 0.002242 -0.000107 0.002242 -0.000107 9 N -0.026639 0.002242 6.334794 0.356218 -0.026639 0.002242 10 H 0.002242 -0.000107 0.356218 0.455253 0.002242 -0.000107 11 N -0.026639 0.002242 -0.026639 0.002242 6.334794 0.356218 12 H 0.002242 -0.000107 0.002242 -0.000107 0.356218 0.455253 Mulliken charges: 1 1 B 0.307231 2 H -0.086768 3 B 0.307231 4 H -0.086768 5 B 0.307231 6 H -0.086768 7 N -0.470867 8 H 0.250404 9 N -0.470867 10 H 0.250404 11 N -0.470867 12 H 0.250404 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.220463 3 B 0.220463 5 B 0.220463 7 N -0.220463 9 N -0.220463 11 N -0.220463 APT charges: 1 1 B 0.838005 2 H -0.206471 3 B 0.837999 4 H -0.206465 5 B 0.838005 6 H -0.206471 7 N -0.820531 8 H 0.188947 9 N -0.820485 10 H 0.188939 11 N -0.820485 12 H 0.188939 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.631534 3 B 0.631534 5 B 0.631534 7 N -0.631584 9 N -0.631546 11 N -0.631546 Electronic spatial extent (au): = 476.2219 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= -33.2461 YY= -33.2461 ZZ= -36.8207 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1915 YY= 1.1915 ZZ= -2.3831 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3986 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3986 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8622 YYYY= -303.8622 ZZZZ= -36.6035 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2874 XXZZ= -61.7511 YYZZ= -61.7511 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977547507220D+02 E-N=-9.595121330652D+02 KE= 2.403807630865D+02 Symmetry A1 KE= 1.512553633577D+02 Symmetry A2 KE= 2.950966182216D+00 Symmetry B1 KE= 8.093721945757D+01 Symmetry B2 KE= 5.237214089027D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -14.315461 21.954823 2 (E')--O -14.315461 21.954823 3 (A1')--O -14.315458 21.954756 4 (A1')--O -6.746790 10.796647 5 (E')--O -6.746782 10.794920 6 (E')--O -6.746782 10.794920 7 (A1')--O -0.888571 1.825054 8 (E')--O -0.835171 1.979292 9 (E')--O -0.835171 1.979292 10 (A1')--O -0.551377 1.276566 11 (E')--O -0.524561 1.473291 12 (E')--O -0.524561 1.473291 13 (E')--O -0.434049 1.481424 14 (E')--O -0.434049 1.481424 15 (A2')--O -0.432023 1.596691 16 (A1')--O -0.386429 0.902739 17 (A2")--O -0.361350 1.143124 18 (E')--O -0.319908 1.188169 19 (E')--O -0.319908 1.188169 20 (E")--O -0.275938 1.475483 21 (E")--O -0.275938 1.475483 22 (E")--V 0.024238 1.052993 23 (E")--V 0.024238 1.052993 24 (A1')--V 0.089518 1.039891 25 (E')--V 0.118250 1.085539 26 (E')--V 0.118250 1.085539 27 (A2")--V 0.124999 1.392555 28 (A1')--V 0.169012 1.091962 29 (E')--V 0.196429 1.111623 30 (E')--V 0.196429 1.111623 31 (A2')--V 0.242541 0.752631 32 (E')--V 0.271843 1.069699 33 (E')--V 0.271843 1.069699 34 (A1')--V 0.287010 1.027268 35 (E')--V 0.345624 1.607814 36 (E')--V 0.345624 1.607814 37 (A2")--V 0.421093 1.588758 38 (E')--V 0.455054 1.253704 39 (E')--V 0.455054 1.253704 40 (E")--V 0.479112 1.516981 41 (E")--V 0.479112 1.516981 42 (A1')--V 0.500921 1.391751 43 (E')--V 0.553112 2.133505 44 (E')--V 0.553112 2.133505 45 (A1')--V 0.636899 3.007559 46 (A2')--V 0.670231 2.914074 47 (E')--V 0.763915 2.072717 48 (E')--V 0.763915 2.072717 49 (E")--V 0.790183 2.857686 50 (E")--V 0.790183 2.857686 51 (E')--V 0.838001 2.552905 52 (E')--V 0.838001 2.552905 53 (A1')--V 0.874198 1.926661 54 (A2")--V 0.880315 2.876454 55 (A1')--V 0.885041 2.847046 56 (E')--V 0.889088 2.602166 57 (E')--V 0.889088 2.602166 58 (A2')--V 1.020877 2.261598 59 (E')--V 1.072158 2.406922 60 (E')--V 1.072158 2.406922 61 (A1")--V 1.093476 2.039228 62 (A1')--V 1.110945 2.632569 63 (A2")--V 1.128931 2.032434 64 (E")--V 1.209659 2.101204 65 (E")--V 1.209659 2.101204 66 (E')--V 1.247154 2.313138 67 (E')--V 1.247154 2.313138 68 (E")--V 1.308520 2.291474 69 (E")--V 1.308520 2.291474 70 (A1')--V 1.310333 2.176734 71 (E')--V 1.421717 2.745596 72 (E')--V 1.421717 2.745596 73 (A1')--V 1.498495 2.514523 74 (A2')--V 1.662805 3.325506 75 (E')--V 1.744828 3.159089 76 (E')--V 1.744828 3.159089 77 (E')--V 1.802727 3.024034 78 (E')--V 1.802727 3.024034 79 (E")--V 1.848047 2.818116 80 (E")--V 1.848047 2.818116 81 (A2")--V 1.914078 2.886525 82 (E')--V 1.932823 3.310824 83 (E')--V 1.932823 3.310824 84 (A1')--V 1.989168 3.270460 85 (E")--V 2.148785 3.311314 86 (E")--V 2.148785 3.311314 87 (A2')--V 2.299282 3.603865 88 (A2")--V 2.325040 3.123921 89 (E')--V 2.330767 3.548031 90 (E')--V 2.330767 3.548031 91 (E")--V 2.347187 3.141040 92 (E")--V 2.347187 3.141040 93 (A1')--V 2.356659 3.796557 94 (E')--V 2.377005 3.711893 95 (E')--V 2.377005 3.711893 96 (A2')--V 2.441121 3.419861 97 (A1")--V 2.472643 3.627591 98 (E')--V 2.496115 3.783770 99 (E')--V 2.496115 3.783770 100 (E")--V 2.598374 3.553969 101 (E")--V 2.598374 3.553969 102 (E')--V 2.711320 4.140757 103 (E')--V 2.711320 4.140757 104 (A2")--V 2.735318 3.729446 105 (E')--V 2.900442 4.501693 106 (E')--V 2.900442 4.501693 107 (A1')--V 2.901365 4.661733 108 (A2')--V 3.113383 4.564388 109 (E')--V 3.148036 4.608602 110 (E')--V 3.148036 4.608602 111 (A1')--V 3.152248 5.005653 112 (E')--V 3.442155 5.692706 113 (E')--V 3.442155 5.692706 114 (A1')--V 3.565818 6.696823 115 (E')--V 3.629271 7.638417 116 (E')--V 3.629271 7.638417 117 (A1')--V 4.020549 7.867521 118 (E')--V 4.166334 9.795328 119 (E')--V 4.166334 9.795328 120 (A1')--V 4.313203 8.871238 Total kinetic energy from orbitals= 2.403807630865D+02 Exact polarizability: 62.442 0.000 62.440 0.000 0.000 27.638 Approx polarizability: 84.816 0.000 84.816 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 MOs and 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 B 1 S Cor( 1S) 1.99917 -6.65181 2 B 1 S Val( 2S) 0.62934 0.07004 3 B 1 S Ryd( 3S) 0.00092 0.77048 4 B 1 S Ryd( 4S) 0.00018 3.13998 5 B 1 px Val( 2p) 0.68986 0.19757 6 B 1 px Ryd( 3p) 0.00366 0.57871 7 B 1 py Val( 2p) 0.54930 0.19363 8 B 1 py Ryd( 3p) 0.00446 0.49240 9 B 1 pz Val( 2p) 0.37018 0.01428 10 B 1 pz Ryd( 3p) 0.00048 0.44324 11 B 1 dxy Ryd( 3d) 0.00150 2.20034 12 B 1 dxz Ryd( 3d) 0.00072 1.52589 13 B 1 dyz Ryd( 3d) 0.00102 1.56184 14 B 1 dx2y2 Ryd( 3d) 0.00177 2.08660 15 B 1 dz2 Ryd( 3d) 0.00050 1.90436 16 H 2 S Val( 1S) 1.07585 0.00993 17 H 2 S Ryd( 2S) 0.00025 0.73753 18 H 2 px Ryd( 2p) 0.00032 2.82212 19 H 2 py Ryd( 2p) 0.00011 2.54032 20 H 2 pz Ryd( 2p) 0.00001 2.22592 21 B 3 S Cor( 1S) 1.99917 -6.65181 22 B 3 S Val( 2S) 0.62934 0.07004 23 B 3 S Ryd( 3S) 0.00092 0.77048 24 B 3 S Ryd( 4S) 0.00018 3.13998 25 B 3 px Val( 2p) 0.47902 0.19167 26 B 3 px Ryd( 3p) 0.00486 0.44924 27 B 3 py Val( 2p) 0.76014 0.19953 28 B 3 py Ryd( 3p) 0.00325 0.62187 29 B 3 pz Val( 2p) 0.37018 0.01428 30 B 3 pz Ryd( 3p) 0.00048 0.44324 31 B 3 dxy Ryd( 3d) 0.00190 2.02973 32 B 3 dxz Ryd( 3d) 0.00118 1.57982 33 B 3 dyz Ryd( 3d) 0.00057 1.50791 34 B 3 dx2y2 Ryd( 3d) 0.00136 2.25722 35 B 3 dz2 Ryd( 3d) 0.00050 1.90436 36 H 4 S Val( 1S) 1.07585 0.00993 37 H 4 S Ryd( 2S) 0.00025 0.73753 38 H 4 px Ryd( 2p) 0.00001 2.39942 39 H 4 py Ryd( 2p) 0.00042 2.96302 40 H 4 pz Ryd( 2p) 0.00001 2.22592 41 B 5 S Cor( 1S) 1.99917 -6.65181 42 B 5 S Val( 2S) 0.62934 0.07004 43 B 5 S Ryd( 3S) 0.00092 0.77048 44 B 5 S Ryd( 4S) 0.00018 3.13998 45 B 5 px Val( 2p) 0.68986 0.19757 46 B 5 px Ryd( 3p) 0.00366 0.57871 47 B 5 py Val( 2p) 0.54930 0.19363 48 B 5 py Ryd( 3p) 0.00446 0.49240 49 B 5 pz Val( 2p) 0.37018 0.01428 50 B 5 pz Ryd( 3p) 0.00048 0.44324 51 B 5 dxy Ryd( 3d) 0.00150 2.20034 52 B 5 dxz Ryd( 3d) 0.00072 1.52589 53 B 5 dyz Ryd( 3d) 0.00102 1.56184 54 B 5 dx2y2 Ryd( 3d) 0.00177 2.08660 55 B 5 dz2 Ryd( 3d) 0.00050 1.90436 56 H 6 S Val( 1S) 1.07585 0.00993 57 H 6 S Ryd( 2S) 0.00025 0.73753 58 H 6 px Ryd( 2p) 0.00032 2.82212 59 H 6 py Ryd( 2p) 0.00011 2.54032 60 H 6 pz Ryd( 2p) 0.00001 2.22592 61 N 7 S Cor( 1S) 1.99943 -14.13059 62 N 7 S Val( 2S) 1.38318 -0.58957 63 N 7 S Ryd( 3S) 0.00034 1.59079 64 N 7 S Ryd( 4S) 0.00002 3.78966 65 N 7 px Val( 2p) 1.60176 -0.28169 66 N 7 px Ryd( 3p) 0.00094 1.15452 67 N 7 py Val( 2p) 1.48622 -0.22336 68 N 7 py Ryd( 3p) 0.00238 1.28114 69 N 7 pz Val( 2p) 1.62702 -0.22314 70 N 7 pz Ryd( 3p) 0.00005 0.82007 71 N 7 dxy Ryd( 3d) 0.00014 2.54177 72 N 7 dxz Ryd( 3d) 0.00004 1.98336 73 N 7 dyz Ryd( 3d) 0.00007 1.94404 74 N 7 dx2y2 Ryd( 3d) 0.00039 2.73161 75 N 7 dz2 Ryd( 3d) 0.00040 2.36150 76 H 8 S Val( 1S) 0.56571 0.16532 77 H 8 S Ryd( 2S) 0.00101 0.62896 78 H 8 px Ryd( 2p) 0.00035 2.51069 79 H 8 py Ryd( 2p) 0.00053 3.09288 80 H 8 pz Ryd( 2p) 0.00039 2.26813 81 N 9 S Cor( 1S) 1.99943 -14.13059 82 N 9 S Val( 2S) 1.38318 -0.58957 83 N 9 S Ryd( 3S) 0.00034 1.59079 84 N 9 S Ryd( 4S) 0.00002 3.78966 85 N 9 px Val( 2p) 1.51510 -0.23794 86 N 9 px Ryd( 3p) 0.00202 1.24948 87 N 9 py Val( 2p) 1.57287 -0.26710 88 N 9 py Ryd( 3p) 0.00130 1.18617 89 N 9 pz Val( 2p) 1.62702 -0.22314 90 N 9 pz Ryd( 3p) 0.00005 0.82007 91 N 9 dxy Ryd( 3d) 0.00033 2.68415 92 N 9 dxz Ryd( 3d) 0.00006 1.95387 93 N 9 dyz Ryd( 3d) 0.00005 1.97353 94 N 9 dx2y2 Ryd( 3d) 0.00021 2.58923 95 N 9 dz2 Ryd( 3d) 0.00040 2.36150 96 H 10 S Val( 1S) 0.56571 0.16532 97 H 10 S Ryd( 2S) 0.00101 0.62896 98 H 10 px Ryd( 2p) 0.00049 2.94733 99 H 10 py Ryd( 2p) 0.00040 2.65623 100 H 10 pz Ryd( 2p) 0.00039 2.26813 101 N 11 S Cor( 1S) 1.99943 -14.13059 102 N 11 S Val( 2S) 1.38318 -0.58957 103 N 11 S Ryd( 3S) 0.00034 1.59079 104 N 11 S Ryd( 4S) 0.00002 3.78966 105 N 11 px Val( 2p) 1.51510 -0.23794 106 N 11 px Ryd( 3p) 0.00202 1.24948 107 N 11 py Val( 2p) 1.57287 -0.26710 108 N 11 py Ryd( 3p) 0.00130 1.18617 109 N 11 pz Val( 2p) 1.62702 -0.22314 110 N 11 pz Ryd( 3p) 0.00005 0.82007 111 N 11 dxy Ryd( 3d) 0.00033 2.68415 112 N 11 dxz Ryd( 3d) 0.00006 1.95387 113 N 11 dyz Ryd( 3d) 0.00005 1.97353 114 N 11 dx2y2 Ryd( 3d) 0.00021 2.58923 115 N 11 dz2 Ryd( 3d) 0.00040 2.36150 116 H 12 S Val( 1S) 0.56571 0.16532 117 H 12 S Ryd( 2S) 0.00101 0.62896 118 H 12 px Ryd( 2p) 0.00049 2.94733 119 H 12 py Ryd( 2p) 0.00040 2.65623 120 H 12 pz Ryd( 2p) 0.00039 2.26813 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.74693 1.99917 2.23869 0.01521 4.25307 H 2 -0.07654 0.00000 1.07585 0.00069 1.07654 B 3 0.74693 1.99917 2.23869 0.01521 4.25307 H 4 -0.07654 0.00000 1.07585 0.00069 1.07654 B 5 0.74693 1.99917 2.23869 0.01521 4.25307 H 6 -0.07654 0.00000 1.07585 0.00069 1.07654 N 7 -1.10239 1.99943 6.09818 0.00478 8.10239 H 8 0.43200 0.00000 0.56571 0.00228 0.56800 N 9 -1.10239 1.99943 6.09818 0.00478 8.10239 H 10 0.43200 0.00000 0.56571 0.00228 0.56800 N 11 -1.10239 1.99943 6.09818 0.00478 8.10239 H 12 0.43200 0.00000 0.56571 0.00228 0.56800 ======================================================================= * Total * 0.00000 11.99579 29.93530 0.06891 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93530 ( 99.7843% of 30) Natural Minimal Basis 41.93109 ( 99.8359% of 42) Natural Rydberg Basis 0.06891 ( 0.1641% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 2 1S( 1.08) B 3 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 4 1S( 1.08) B 5 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 6 1S( 1.08) N 7 [core]2S( 1.38)2p( 4.72) H 8 1S( 0.57) N 9 [core]2S( 1.38)2p( 4.72) H 10 1S( 0.57) N 11 [core]2S( 1.38)2p( 4.72) H 12 1S( 0.57) 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 40.69809 1.30191 6 12 0 3 3 3 0.03 2(2) 1.90 40.69809 1.30191 6 12 0 3 3 3 0.03 3(1) 1.80 41.27959 0.72041 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28380 ( 97.613% of 30) ================== ============================ Total Lewis 41.27959 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67714 ( 1.612% of 42) Rydberg non-Lewis 0.04327 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72041 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98670) BD ( 1) B 1 - H 2 ( 45.97%) 0.6780* B 1 s( 37.47%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.6841 -0.0233 0.3950 -0.0135 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 ( 54.03%) 0.7351* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 0.0000 2. (1.98437) BD ( 1) B 1 - N 7 ( 23.53%) 0.4851* B 1 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.7259 -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 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 3. (1.82089) BD ( 2) B 1 - N 7 ( 11.79%) 0.3433* B 1 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 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 4. (1.98437) BD ( 1) B 1 - N 11 ( 23.53%) 0.4851* B 1 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.0224 0.0360 -0.8253 -0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0448 -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 -0.0080 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 -0.0085 5. (1.98670) BD ( 1) B 3 - H 4 ( 45.97%) 0.6780* B 3 s( 37.47%)p 1.67( 62.47%)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 ( 54.03%) 0.7351* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 0.0000 6. (1.98437) BD ( 1) B 3 - N 9 ( 23.53%) 0.4851* B 3 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.7036 -0.0572 0.4320 -0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -0.0206 ( 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 0.6462 -0.0138 -0.4434 -0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0028 -0.0085 7. (1.98437) BD ( 1) B 3 - N 11 ( 23.53%) 0.4851* B 3 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 -0.7036 -0.0572 -0.4320 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 0.6462 -0.0138 0.4434 0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0028 0.0085 8. (1.82089) BD ( 2) B 3 - N 11 ( 11.79%) 0.3433* B 3 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 0.0387 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 -0.0043 0.0019 0.0000 0.0000 9. (1.98670) BD ( 1) B 5 - H 6 ( 45.97%) 0.6780* B 5 s( 37.47%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.6841 0.0233 0.3950 -0.0135 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 ( 54.03%) 0.7351* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 0.0000 10. (1.98437) BD ( 1) B 5 - N 7 ( 23.53%) 0.4851* B 5 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 -0.7259 -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 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 11. (1.98437) BD ( 1) B 5 - N 9 ( 23.53%) 0.4851* B 5 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 0.0224 -0.0360 -0.8253 -0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0448 -0.0206 ( 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 -0.0080 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 -0.0085 12. (1.82089) BD ( 2) B 5 - N 9 ( 11.79%) 0.3433* B 5 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 -0.0607 0.0000 0.0000 ( 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 0.0038 0.0027 0.0000 0.0000 13. (1.98494) BD ( 1) N 7 - H 8 ( 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 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 ( 28.08%) 0.5299* H 8 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 14. (1.98494) BD ( 1) N 9 - H 10 ( 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 ( 28.08%) 0.5299* H 10 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 15. (1.98494) BD ( 1) N 11 - H 12 ( 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 ( 28.08%) 0.5299* H 12 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 0.0000 16. (1.99917) CR ( 1) B 1 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 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99917) CR ( 1) B 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99943) CR ( 1) N 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 20. (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 21. (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 22. (0.00332) RY*( 1) B 1 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0300 -0.0349 -0.7743 -0.0202 -0.4471 0.0000 0.0000 0.3830 0.0000 0.0000 0.2211 -0.0480 23. (0.00273) RY*( 2) B 1 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 0.0116 0.0000 24. (0.00202) RY*( 3) B 1 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 25. (0.00072) RY*( 4) B 1 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0145 0.9311 0.0054 -0.0258 0.1484 -0.0149 0.0857 0.0000 0.0000 0.2761 0.0000 0.0000 0.1594 0.0305 26. (0.00042) RY*( 5) B 1 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 27. (0.00021) RY*( 6) B 1 s( 86.73%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1350 0.9214 0.0067 -0.1171 0.0039 -0.0676 0.0000 0.0000 -0.2926 0.0000 0.0000 -0.1689 0.0137 28. (0.00012) RY*( 7) B 1 s( 0.00%)p 1.00( 63.27%)d 0.58( 36.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7954 0.0000 -0.5154 -0.3188 0.0000 0.0000 29. (0.00000) RY*( 8) B 1 s( 26.28%)p 0.57( 15.00%)d 2.23( 58.72%) 30. (0.00000) RY*( 9) B 1 s( 0.00%)p 1.00( 36.86%)d 1.71( 63.14%) 31. (0.00001) RY*(10) B 1 s( 0.19%)p 1.21( 0.22%)d99.99( 99.59%) 32. (0.00025) RY*( 1) H 2 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0302 0.0175 0.0000 33. (0.00001) RY*( 2) H 2 s( 0.12%)p99.99( 99.88%) 34. (0.00001) RY*( 3) H 2 s( 0.04%)p99.99( 99.96%) 35. (0.00001) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 36. (0.00332) RY*( 1) B 3 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0300 0.0000 0.0000 0.0403 0.8941 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4422 -0.0480 37. (0.00273) RY*( 2) B 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0819 0.9966 0.0000 0.0000 0.0000 0.0000 0.0134 0.0000 0.0000 0.0000 0.0000 38. (0.00202) RY*( 3) B 3 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 39. (0.00072) RY*( 4) B 3 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0145 0.9311 0.0054 0.0000 0.0000 0.0297 -0.1714 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3188 0.0305 40. (0.00042) RY*( 5) B 3 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0576 -0.0182 0.0000 0.0000 0.0000 0.0000 0.9982 0.0000 0.0000 0.0000 0.0000 41. (0.00021) RY*( 6) B 3 s( 86.73%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1350 0.9214 0.0000 0.0000 -0.0077 0.1353 0.0000 0.0000 0.0000 0.0000 0.0000 0.3379 0.0137 42. (0.00012) RY*( 7) B 3 s( 0.00%)p 1.00( 63.27%)d 0.58( 36.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7954 0.0000 -0.0184 0.6058 0.0000 0.0000 43. (0.00000) RY*( 8) B 3 s( 0.00%)p 1.00( 36.86%)d 1.71( 63.14%) 44. (0.00000) RY*( 9) B 3 s( 26.29%)p 0.57( 14.96%)d 2.23( 58.75%) 45. (0.00001) RY*(10) B 3 s( 0.18%)p 1.48( 0.26%)d99.99( 99.56%) 46. (0.00025) RY*( 1) H 4 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 -0.0349 0.0000 47. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 48. (0.00001) RY*( 3) H 4 s( 0.16%)p99.99( 99.84%) 49. (0.00001) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 50. (0.00332) RY*( 1) B 5 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0300 0.0349 0.7743 -0.0202 -0.4471 0.0000 0.0000 -0.3830 0.0000 0.0000 0.2211 -0.0480 51. (0.00273) RY*( 2) B 5 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 0.0116 0.0000 52. (0.00202) RY*( 3) B 5 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 53. (0.00072) RY*( 4) B 5 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0145 0.9311 0.0054 0.0258 -0.1484 -0.0149 0.0857 0.0000 0.0000 -0.2761 0.0000 0.0000 0.1594 0.0305 54. (0.00042) RY*( 5) B 5 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 55. (0.00021) RY*( 6) B 5 s( 86.73%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1350 0.9214 -0.0067 0.1171 0.0039 -0.0676 0.0000 0.0000 0.2926 0.0000 0.0000 -0.1689 0.0137 56. (0.00012) RY*( 7) B 5 s( 0.00%)p 1.00( 63.27%)d 0.58( 36.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7954 0.0000 0.5338 -0.2870 0.0000 0.0000 57. (0.00000) RY*( 8) B 5 s( 26.28%)p 0.57( 15.00%)d 2.23( 58.72%) 58. (0.00000) RY*( 9) B 5 s( 0.00%)p 1.00( 36.86%)d 1.71( 63.14%) 59. (0.00001) RY*(10) B 5 s( 0.19%)p 1.21( 0.22%)d99.99( 99.59%) 60. (0.00025) RY*( 1) H 6 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0302 0.0175 0.0000 61. (0.00001) RY*( 2) H 6 s( 0.12%)p99.99( 99.88%) 62. (0.00001) RY*( 3) H 6 s( 0.04%)p99.99( 99.96%) 63. (0.00001) RY*( 4) H 6 s( 0.00%)p 1.00(100.00%) 64. (0.00156) RY*( 1) N 7 s( 0.71%)p99.99( 92.49%)d 9.53( 6.80%) 0.0000 -0.0249 0.0786 -0.0183 0.0000 0.0000 0.0039 0.9617 0.0000 0.0000 0.0000 0.0000 0.0000 0.2607 -0.0001 65. (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 66. (0.00010) RY*( 3) N 7 s( 81.17%)p 0.00( 0.12%)d 0.23( 18.71%) 0.0000 -0.0044 0.8801 0.1927 0.0000 0.0000 0.0051 0.0343 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3789 -0.2085 67. (0.00009) RY*( 4) N 7 s( 0.00%)p 1.00( 58.03%)d 0.72( 41.97%) 68. (0.00004) RY*( 5) N 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 69. (0.00003) RY*( 6) N 7 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 70. (0.00002) RY*( 7) N 7 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.22%) 71. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 41.96%)d 1.38( 58.04%) 72. (0.00001) RY*( 9) N 7 s( 13.22%)p 0.55( 7.21%)d 6.02( 79.57%) 73. (0.00001) RY*(10) N 7 s( 5.31%)p 0.01( 0.04%)d17.82( 94.65%) 74. (0.00102) RY*( 1) H 8 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 0.1196 0.0000 75. (0.00039) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 76. (0.00035) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 77. (0.00001) RY*( 4) H 8 s( 1.52%)p64.92( 98.48%) 78. (0.00156) RY*( 1) N 9 s( 0.71%)p99.99( 92.49%)d 9.53( 6.80%) 0.0000 -0.0249 0.0786 -0.0183 -0.0034 -0.8329 -0.0020 -0.4809 0.0000 0.0000 -0.2258 0.0000 0.0000 -0.1304 -0.0001 79. (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 80. (0.00010) RY*( 3) N 9 s( 81.17%)p 0.00( 0.12%)d 0.23( 18.71%) 0.0000 -0.0044 0.8801 0.1927 -0.0044 -0.0297 -0.0025 -0.0171 0.0000 0.0000 0.3282 0.0000 0.0000 0.1895 -0.2085 81. (0.00009) RY*( 4) N 9 s( 0.00%)p 1.00( 58.03%)d 0.72( 41.97%) 82. (0.00004) RY*( 5) N 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 83. (0.00003) RY*( 6) N 9 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 84. (0.00002) RY*( 7) N 9 s( 99.68%)p 0.00( 0.11%)d 0.00( 0.22%) 85. (0.00000) RY*( 8) N 9 s( 0.00%)p 1.00( 41.96%)d 1.38( 58.04%) 86. (0.00001) RY*( 9) N 9 s( 13.26%)p 0.54( 7.22%)d 6.00( 79.52%) 87. (0.00001) RY*(10) N 9 s( 5.26%)p 0.01( 0.03%)d18.01( 94.71%) 88. (0.00102) RY*( 1) H 10 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1036 -0.0598 0.0000 89. (0.00039) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 90. (0.00035) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 91. (0.00001) RY*( 4) H 10 s( 1.52%)p64.92( 98.48%) 92. (0.00156) RY*( 1) N 11 s( 0.71%)p99.99( 92.49%)d 9.53( 6.80%) 0.0000 -0.0249 0.0786 -0.0183 0.0034 0.8329 -0.0020 -0.4809 0.0000 0.0000 0.2258 0.0000 0.0000 -0.1304 -0.0001 93. (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 94. (0.00010) RY*( 3) N 11 s( 81.17%)p 0.00( 0.12%)d 0.23( 18.71%) 0.0000 -0.0044 0.8801 0.1927 0.0044 0.0297 -0.0025 -0.0171 0.0000 0.0000 -0.3282 0.0000 0.0000 0.1895 -0.2085 95. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.03%)d 0.72( 41.97%) 96. (0.00004) RY*( 5) N 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 97. (0.00003) RY*( 6) N 11 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 98. (0.00002) RY*( 7) N 11 s( 99.68%)p 0.00( 0.11%)d 0.00( 0.22%) 99. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.96%)d 1.38( 58.04%) 100. (0.00001) RY*( 9) N 11 s( 13.26%)p 0.54( 7.22%)d 6.00( 79.52%) 101. (0.00001) RY*(10) N 11 s( 5.26%)p 0.01( 0.03%)d18.01( 94.71%) 102. (0.00102) RY*( 1) H 12 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1036 -0.0598 0.0000 103. (0.00039) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 104. (0.00035) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 105. (0.00001) RY*( 4) H 12 s( 1.52%)p64.92( 98.48%) 106. (0.00614) BD*( 1) B 1 - H 2 ( 54.03%) 0.7351* B 1 s( 37.47%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.6841 -0.0233 0.3950 -0.0135 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 ( 45.97%) -0.6780* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 0.0000 107. (0.01540) BD*( 1) B 1 - N 7 ( 76.47%) 0.8745* B 1 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.7259 -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 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 108. (0.17643) BD*( 2) B 1 - N 7 ( 88.21%) 0.9392* B 1 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 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 109. (0.01540) BD*( 1) B 1 - N 11 ( 76.47%) 0.8745* B 1 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.0224 0.0360 -0.8253 -0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0448 -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 -0.0080 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 -0.0085 110. (0.00614) BD*( 1) B 3 - H 4 ( 54.03%) 0.7351* B 3 s( 37.47%)p 1.67( 62.47%)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 ( 45.97%) -0.6780* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 0.0000 111. (0.01540) BD*( 1) B 3 - N 9 ( 76.47%) 0.8745* B 3 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.7036 -0.0572 0.4320 -0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -0.0206 ( 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 0.6462 -0.0138 -0.4434 -0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0028 -0.0085 112. (0.01540) BD*( 1) B 3 - N 11 ( 76.47%) 0.8745* B 3 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 -0.7036 -0.0572 -0.4320 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 0.6462 -0.0138 0.4434 0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0028 0.0085 113. (0.17643) BD*( 2) B 3 - N 11 ( 88.21%) 0.9392* B 3 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 0.0387 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 -0.0043 0.0019 0.0000 0.0000 114. (0.00614) BD*( 1) B 5 - H 6 ( 54.03%) 0.7351* B 5 s( 37.47%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.6841 0.0233 0.3950 -0.0135 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 ( 45.97%) -0.6780* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 0.0000 115. (0.01540) BD*( 1) B 5 - N 7 ( 76.47%) 0.8745* B 5 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 -0.7259 -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 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 116. (0.01540) BD*( 1) B 5 - N 9 ( 76.47%) 0.8745* B 5 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 0.0224 -0.0360 -0.8253 -0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0448 -0.0206 ( 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 -0.0080 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 -0.0085 117. (0.17643) BD*( 2) B 5 - N 9 ( 88.21%) 0.9392* B 5 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 -0.0607 0.0000 0.0000 ( 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 0.0038 0.0027 0.0000 0.0000 118. (0.01234) BD*( 1) N 7 - H 8 ( 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 -0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0122 0.0119 ( 71.92%) -0.8481* H 8 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0000 0.0295 0.0000 119. (0.01234) BD*( 1) N 9 - H 10 ( 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 ( 71.92%) -0.8481* H 10 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0256 0.0148 0.0000 120. (0.01234) BD*( 1) N 11 - H 12 ( 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 ( 71.92%) -0.8481* H 12 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0256 -0.0148 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 ======================================================================================== 2. BD ( 1) B 1 - N 7 90.0 151.4 90.0 149.1 2.3 90.0 335.5 4.1 3. BD ( 2) B 1 - N 7 90.0 151.4 0.0 0.0 90.0 0.0 0.0 90.0 4. BD ( 1) B 1 - N 11 90.0 268.6 90.0 270.9 2.3 90.0 84.5 4.1 6. BD ( 1) B 3 - N 9 90.0 148.6 90.0 150.9 2.3 90.0 324.5 4.1 7. BD ( 1) B 3 - N 11 90.0 31.4 90.0 29.1 2.3 90.0 215.5 4.1 8. BD ( 2) B 3 - N 11 90.0 31.4 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) B 5 - N 7 90.0 28.6 90.0 30.9 2.3 90.0 204.5 4.1 11. BD ( 1) B 5 - N 9 90.0 271.4 90.0 269.1 2.3 90.0 95.5 4.1 12. BD ( 2) B 5 - N 9 90.0 271.4 0.0 0.0 90.0 0.0 0.0 90.0 108. BD*( 2) B 1 - N 7 90.0 151.4 0.0 0.0 90.0 0.0 0.0 90.0 113. BD*( 2) B 3 - N 11 90.0 31.4 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) B 5 - N 9 90.0 271.4 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) B 1 - H 2 / 64. RY*( 1) N 7 0.70 1.88 0.032 1. BD ( 1) B 1 - H 2 / 92. RY*( 1) N 11 0.70 1.88 0.032 1. BD ( 1) B 1 - H 2 /112. BD*( 1) B 3 - N 11 3.38 0.91 0.050 1. BD ( 1) B 1 - H 2 /115. BD*( 1) B 5 - N 7 3.38 0.91 0.050 2. BD ( 1) B 1 - N 7 / 51. RY*( 2) B 5 1.29 1.11 0.034 2. BD ( 1) B 1 - N 7 /114. BD*( 1) B 5 - H 6 1.52 1.20 0.038 2. BD ( 1) B 1 - N 7 /115. BD*( 1) B 5 - N 7 5.01 1.19 0.069 2. BD ( 1) B 1 - N 7 /116. BD*( 1) B 5 - N 9 0.63 1.19 0.025 2. BD ( 1) B 1 - N 7 /118. BD*( 1) N 7 - H 8 1.65 1.18 0.039 2. BD ( 1) B 1 - N 7 /120. BD*( 1) N 11 - H 12 1.89 1.18 0.042 3. BD ( 2) B 1 - N 7 / 52. RY*( 3) B 5 0.95 1.85 0.039 3. BD ( 2) B 1 - N 7 / 56. RY*( 7) B 5 1.18 1.08 0.033 3. BD ( 2) B 1 - N 7 / 75. RY*( 2) H 8 0.74 2.54 0.040 3. BD ( 2) B 1 - N 7 /108. BD*( 2) B 1 - N 7 0.72 0.33 0.014 3. BD ( 2) B 1 - N 7 /117. BD*( 2) B 5 - N 9 37.58 0.33 0.100 4. BD ( 1) B 1 - N 11 / 37. RY*( 2) B 3 1.29 1.11 0.034 4. BD ( 1) B 1 - N 11 /110. BD*( 1) B 3 - H 4 1.52 1.20 0.038 4. BD ( 1) B 1 - N 11 /111. BD*( 1) B 3 - N 9 0.63 1.19 0.025 4. BD ( 1) B 1 - N 11 /112. BD*( 1) B 3 - N 11 5.01 1.19 0.069 4. BD ( 1) B 1 - N 11 /118. BD*( 1) N 7 - H 8 1.89 1.18 0.042 4. BD ( 1) B 1 - N 11 /120. BD*( 1) N 11 - H 12 1.65 1.18 0.039 5. BD ( 1) B 3 - H 4 / 78. RY*( 1) N 9 0.70 1.88 0.032 5. BD ( 1) B 3 - H 4 / 92. RY*( 1) N 11 0.70 1.88 0.032 5. BD ( 1) B 3 - H 4 /109. BD*( 1) B 1 - N 11 3.38 0.91 0.050 5. BD ( 1) B 3 - H 4 /116. BD*( 1) B 5 - N 9 3.38 0.91 0.050 6. BD ( 1) B 3 - N 9 / 51. RY*( 2) B 5 1.29 1.11 0.034 6. BD ( 1) B 3 - N 9 /114. BD*( 1) B 5 - H 6 1.52 1.20 0.038 6. BD ( 1) B 3 - N 9 /115. BD*( 1) B 5 - N 7 0.63 1.19 0.025 6. BD ( 1) B 3 - N 9 /116. BD*( 1) B 5 - N 9 5.01 1.19 0.069 6. BD ( 1) B 3 - N 9 /119. BD*( 1) N 9 - H 10 1.65 1.18 0.039 6. BD ( 1) B 3 - N 9 /120. BD*( 1) N 11 - H 12 1.89 1.18 0.042 7. BD ( 1) B 3 - N 11 / 23. RY*( 2) B 1 1.29 1.11 0.034 7. BD ( 1) B 3 - N 11 /106. BD*( 1) B 1 - H 2 1.52 1.20 0.038 7. BD ( 1) B 3 - N 11 /107. BD*( 1) B 1 - N 7 0.63 1.19 0.025 7. BD ( 1) B 3 - N 11 /109. BD*( 1) B 1 - N 11 5.01 1.19 0.069 7. BD ( 1) B 3 - N 11 /119. BD*( 1) N 9 - H 10 1.89 1.18 0.042 7. BD ( 1) B 3 - N 11 /120. BD*( 1) N 11 - H 12 1.65 1.18 0.039 8. BD ( 2) B 3 - N 11 / 24. RY*( 3) B 1 0.95 1.85 0.039 8. BD ( 2) B 3 - N 11 / 28. RY*( 7) B 1 1.18 1.08 0.033 8. BD ( 2) B 3 - N 11 /103. RY*( 2) H 12 0.74 2.54 0.040 8. BD ( 2) B 3 - N 11 /108. BD*( 2) B 1 - N 7 37.58 0.33 0.100 8. BD ( 2) B 3 - N 11 /113. BD*( 2) B 3 - N 11 0.72 0.33 0.014 9. BD ( 1) B 5 - H 6 / 64. RY*( 1) N 7 0.70 1.88 0.032 9. BD ( 1) B 5 - H 6 / 78. RY*( 1) N 9 0.70 1.88 0.032 9. BD ( 1) B 5 - H 6 /107. BD*( 1) B 1 - N 7 3.38 0.91 0.050 9. BD ( 1) B 5 - H 6 /111. BD*( 1) B 3 - N 9 3.38 0.91 0.050 10. BD ( 1) B 5 - N 7 / 23. RY*( 2) B 1 1.29 1.11 0.034 10. BD ( 1) B 5 - N 7 /106. BD*( 1) B 1 - H 2 1.52 1.20 0.038 10. BD ( 1) B 5 - N 7 /107. BD*( 1) B 1 - N 7 5.01 1.19 0.069 10. BD ( 1) B 5 - N 7 /109. BD*( 1) B 1 - N 11 0.63 1.19 0.025 10. BD ( 1) B 5 - N 7 /118. BD*( 1) N 7 - H 8 1.65 1.18 0.039 10. BD ( 1) B 5 - N 7 /119. BD*( 1) N 9 - H 10 1.89 1.18 0.042 11. BD ( 1) B 5 - N 9 / 37. RY*( 2) B 3 1.29 1.11 0.034 11. BD ( 1) B 5 - N 9 /110. BD*( 1) B 3 - H 4 1.52 1.20 0.038 11. BD ( 1) B 5 - N 9 /111. BD*( 1) B 3 - N 9 5.01 1.19 0.069 11. BD ( 1) B 5 - N 9 /112. BD*( 1) B 3 - N 11 0.63 1.19 0.025 11. BD ( 1) B 5 - N 9 /118. BD*( 1) N 7 - H 8 1.89 1.18 0.042 11. BD ( 1) B 5 - N 9 /119. BD*( 1) N 9 - H 10 1.65 1.18 0.039 12. BD ( 2) B 5 - N 9 / 38. RY*( 3) B 3 0.95 1.85 0.039 12. BD ( 2) B 5 - N 9 / 42. RY*( 7) B 3 1.18 1.08 0.033 12. BD ( 2) B 5 - N 9 / 89. RY*( 2) H 10 0.74 2.54 0.040 12. BD ( 2) B 5 - N 9 /113. BD*( 2) B 3 - N 11 37.58 0.33 0.100 12. BD ( 2) B 5 - N 9 /117. BD*( 2) B 5 - N 9 0.72 0.33 0.014 13. BD ( 1) N 7 - H 8 / 22. RY*( 1) B 1 0.90 1.53 0.033 13. BD ( 1) N 7 - H 8 / 50. RY*( 1) B 5 0.90 1.53 0.033 13. BD ( 1) N 7 - H 8 /107. BD*( 1) B 1 - N 7 1.12 1.12 0.032 13. BD ( 1) N 7 - H 8 /109. BD*( 1) B 1 - N 11 1.83 1.12 0.040 13. BD ( 1) N 7 - H 8 /115. BD*( 1) B 5 - N 7 1.12 1.12 0.032 13. BD ( 1) N 7 - H 8 /116. BD*( 1) B 5 - N 9 1.83 1.12 0.040 14. BD ( 1) N 9 - H 10 / 36. RY*( 1) B 3 0.90 1.53 0.033 14. BD ( 1) N 9 - H 10 / 50. RY*( 1) B 5 0.90 1.53 0.033 14. BD ( 1) N 9 - H 10 /111. BD*( 1) B 3 - N 9 1.12 1.12 0.032 14. BD ( 1) N 9 - H 10 /112. BD*( 1) B 3 - N 11 1.83 1.12 0.040 14. BD ( 1) N 9 - H 10 /115. BD*( 1) B 5 - N 7 1.83 1.12 0.040 14. BD ( 1) N 9 - H 10 /116. BD*( 1) B 5 - N 9 1.12 1.12 0.032 15. BD ( 1) N 11 - H 12 / 22. RY*( 1) B 1 0.90 1.53 0.033 15. BD ( 1) N 11 - H 12 / 36. RY*( 1) B 3 0.90 1.53 0.033 15. BD ( 1) N 11 - H 12 /107. BD*( 1) B 1 - N 7 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 /109. BD*( 1) B 1 - N 11 1.12 1.12 0.032 15. BD ( 1) N 11 - H 12 /111. BD*( 1) B 3 - N 9 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 /112. BD*( 1) B 3 - N 11 1.12 1.12 0.032 16. CR ( 1) B 1 /112. BD*( 1) B 3 - N 11 2.03 7.16 0.108 16. CR ( 1) B 1 /115. BD*( 1) B 5 - N 7 2.03 7.16 0.108 16. CR ( 1) B 1 /118. BD*( 1) N 7 - H 8 0.95 7.14 0.074 16. CR ( 1) B 1 /120. BD*( 1) N 11 - H 12 0.95 7.14 0.074 17. CR ( 1) B 3 /109. BD*( 1) B 1 - N 11 2.03 7.16 0.108 17. CR ( 1) B 3 /116. BD*( 1) B 5 - N 9 2.03 7.16 0.108 17. CR ( 1) B 3 /119. BD*( 1) N 9 - H 10 0.95 7.14 0.074 17. CR ( 1) B 3 /120. BD*( 1) N 11 - H 12 0.95 7.14 0.074 18. CR ( 1) B 5 /107. BD*( 1) B 1 - N 7 2.03 7.16 0.108 18. CR ( 1) B 5 /111. BD*( 1) B 3 - N 9 2.03 7.16 0.108 18. CR ( 1) B 5 /118. BD*( 1) N 7 - H 8 0.95 7.14 0.074 18. CR ( 1) B 5 /119. BD*( 1) N 9 - H 10 0.95 7.14 0.074 19. CR ( 1) N 7 / 23. RY*( 2) B 1 1.82 14.56 0.145 19. CR ( 1) N 7 / 51. RY*( 2) B 5 1.82 14.56 0.145 19. CR ( 1) N 7 /107. BD*( 1) B 1 - N 7 0.75 14.64 0.094 19. CR ( 1) N 7 /115. BD*( 1) B 5 - N 7 0.75 14.64 0.094 20. CR ( 1) N 9 / 37. RY*( 2) B 3 1.82 14.56 0.145 20. CR ( 1) N 9 / 51. RY*( 2) B 5 1.82 14.56 0.145 20. CR ( 1) N 9 /111. BD*( 1) B 3 - N 9 0.75 14.64 0.094 20. CR ( 1) N 9 /116. BD*( 1) B 5 - N 9 0.75 14.64 0.094 21. CR ( 1) N 11 / 23. RY*( 2) B 1 1.82 14.56 0.145 21. CR ( 1) N 11 / 37. RY*( 2) B 3 1.82 14.56 0.145 21. CR ( 1) N 11 /109. BD*( 1) B 1 - N 11 0.75 14.64 0.094 21. CR ( 1) N 11 /112. BD*( 1) B 3 - N 11 0.75 14.64 0.094 108. BD*( 2) B 1 - N 7 / 24. RY*( 3) B 1 0.52 1.51 0.084 108. BD*( 2) B 1 - N 7 / 28. RY*( 7) B 1 1.60 0.75 0.104 113. BD*( 2) B 3 - N 11 / 38. RY*( 3) B 3 0.52 1.51 0.084 113. BD*( 2) B 3 - N 11 / 42. RY*( 7) B 3 1.60 0.75 0.104 117. BD*( 2) B 5 - N 9 / 52. RY*( 3) B 5 0.52 1.51 0.084 117. BD*( 2) B 5 - N 9 / 56. RY*( 7) B 5 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) B 1 - H 2 1.98670 -0.40386 112(v),115(v),64(v),92(v) 2. BD ( 1) B 1 - N 7 1.98437 -0.68878 115(g),120(v),118(g),114(v) 51(v),116(v) 3. BD ( 2) B 1 - N 7 1.82089 -0.27142 117(v),56(v),52(v),75(v) 108(g) 4. BD ( 1) B 1 - N 11 1.98437 -0.68878 112(g),118(v),120(g),110(v) 37(v),111(v) 5. BD ( 1) B 3 - H 4 1.98670 -0.40386 109(v),116(v),78(v),92(v) 6. BD ( 1) B 3 - N 9 1.98437 -0.68878 116(g),120(v),119(g),114(v) 51(v),115(v) 7. BD ( 1) B 3 - N 11 1.98437 -0.68878 109(g),119(v),120(g),106(v) 23(v),107(v) 8. BD ( 2) B 3 - N 11 1.82089 -0.27142 108(v),28(v),24(v),103(v) 113(g) 9. BD ( 1) B 5 - H 6 1.98670 -0.40386 107(v),111(v),64(v),78(v) 10. BD ( 1) B 5 - N 7 1.98437 -0.68878 107(g),119(v),118(g),106(v) 23(v),109(v) 11. BD ( 1) B 5 - N 9 1.98437 -0.68878 111(g),118(v),119(g),110(v) 37(v),112(v) 12. BD ( 2) B 5 - N 9 1.82089 -0.27142 113(v),42(v),38(v),89(v) 117(g) 13. BD ( 1) N 7 - H 8 1.98494 -0.61485 109(v),116(v),107(g),115(g) 22(v),50(v) 14. BD ( 1) N 9 - H 10 1.98494 -0.61485 112(v),115(v),111(g),116(g) 36(v),50(v) 15. BD ( 1) N 11 - H 12 1.98494 -0.61485 107(v),111(v),109(g),112(g) 22(v),36(v) 16. CR ( 1) B 1 1.99917 -6.65244 112(v),115(v),118(v),120(v) 17. CR ( 1) B 3 1.99917 -6.65244 109(v),116(v),119(v),120(v) 18. CR ( 1) B 5 1.99917 -6.65244 107(v),111(v),118(v),119(v) 19. CR ( 1) N 7 1.99943 -14.13093 23(v),51(v),107(g),115(g) 20. CR ( 1) N 9 1.99943 -14.13093 37(v),51(v),111(g),116(g) 21. CR ( 1) N 11 1.99943 -14.13093 23(v),37(v),109(g),112(g) 22. RY*( 1) B 1 0.00332 0.91861 23. RY*( 2) B 1 0.00273 0.42622 24. RY*( 3) B 1 0.00202 1.57581 25. RY*( 4) B 1 0.00072 0.92321 26. RY*( 5) B 1 0.00042 2.00904 27. RY*( 6) B 1 0.00021 2.78008 28. RY*( 7) B 1 0.00012 0.81028 29. RY*( 8) B 1 0.00000 2.16640 30. RY*( 9) B 1 0.00000 1.14430 31. RY*( 10) B 1 0.00001 1.89131 32. RY*( 1) H 2 0.00025 0.73519 33. RY*( 2) H 2 0.00001 2.82195 34. RY*( 3) H 2 0.00001 2.54015 35. RY*( 4) H 2 0.00001 2.22592 36. RY*( 1) B 3 0.00332 0.91861 37. RY*( 2) B 3 0.00273 0.42622 38. RY*( 3) B 3 0.00202 1.57581 39. RY*( 4) B 3 0.00072 0.92321 40. RY*( 5) B 3 0.00042 2.00904 41. RY*( 6) B 3 0.00021 2.78008 42. RY*( 7) B 3 0.00012 0.81028 43. RY*( 8) B 3 0.00000 1.14430 44. RY*( 9) B 3 0.00000 2.16876 45. RY*( 10) B 3 0.00001 1.88895 46. RY*( 1) H 4 0.00025 0.73519 47. RY*( 2) H 4 0.00001 2.39942 48. RY*( 3) H 4 0.00001 2.96268 49. RY*( 4) H 4 0.00001 2.22592 50. RY*( 1) B 5 0.00332 0.91861 51. RY*( 2) B 5 0.00273 0.42622 52. RY*( 3) B 5 0.00202 1.57581 53. RY*( 4) B 5 0.00072 0.92321 54. RY*( 5) B 5 0.00042 2.00904 55. RY*( 6) B 5 0.00021 2.78008 56. RY*( 7) B 5 0.00012 0.81028 57. RY*( 8) B 5 0.00000 2.16640 58. RY*( 9) B 5 0.00000 1.14430 59. RY*( 10) B 5 0.00001 1.89131 60. RY*( 1) H 6 0.00025 0.73519 61. RY*( 2) H 6 0.00001 2.82195 62. RY*( 3) H 6 0.00001 2.54015 63. RY*( 4) H 6 0.00001 2.22592 64. RY*( 1) N 7 0.00156 1.47236 65. RY*( 2) N 7 0.00095 1.19036 66. RY*( 3) N 7 0.00010 2.12661 67. RY*( 4) N 7 0.00009 1.25351 68. RY*( 5) N 7 0.00004 1.98332 69. RY*( 6) N 7 0.00003 2.50514 70. RY*( 7) N 7 0.00002 3.43843 71. RY*( 8) N 7 0.00000 1.51054 72. RY*( 9) N 7 0.00001 2.49544 73. RY*( 10) N 7 0.00001 2.22110 74. RY*( 1) H 8 0.00102 0.69909 75. RY*( 2) H 8 0.00039 2.26813 76. RY*( 3) H 8 0.00035 2.51069 77. RY*( 4) H 8 0.00001 3.01249 78. RY*( 1) N 9 0.00156 1.47236 79. RY*( 2) N 9 0.00095 1.19036 80. RY*( 3) N 9 0.00010 2.12661 81. RY*( 4) N 9 0.00009 1.25351 82. RY*( 5) N 9 0.00004 1.98332 83. RY*( 6) N 9 0.00003 2.50514 84. RY*( 7) N 9 0.00002 3.44187 85. RY*( 8) N 9 0.00000 1.51054 86. RY*( 9) N 9 0.00001 2.49079 87. RY*( 10) N 9 0.00001 2.22230 88. RY*( 1) H 10 0.00102 0.69909 89. RY*( 2) H 10 0.00039 2.26813 90. RY*( 3) H 10 0.00035 2.51069 91. RY*( 4) H 10 0.00001 3.01249 92. RY*( 1) N 11 0.00156 1.47236 93. RY*( 2) N 11 0.00095 1.19036 94. RY*( 3) N 11 0.00010 2.12661 95. RY*( 4) N 11 0.00009 1.25351 96. RY*( 5) N 11 0.00004 1.98332 97. RY*( 6) N 11 0.00003 2.50514 98. RY*( 7) N 11 0.00002 3.44187 99. RY*( 8) N 11 0.00000 1.51054 100. RY*( 9) N 11 0.00001 2.49079 101. RY*( 10) N 11 0.00001 2.22230 102. RY*( 1) H 12 0.00102 0.69909 103. RY*( 2) H 12 0.00039 2.26813 104. RY*( 3) H 12 0.00035 2.51069 105. RY*( 4) H 12 0.00001 3.01249 106. BD*( 1) B 1 - H 2 0.00614 0.50949 107. BD*( 1) B 1 - N 7 0.01540 0.50532 108. BD*( 2) B 1 - N 7 0.17643 0.06325 117(v),113(v),28(g),24(g) 109. BD*( 1) B 1 - N 11 0.01540 0.50532 110. BD*( 1) B 3 - H 4 0.00614 0.50949 111. BD*( 1) B 3 - N 9 0.01540 0.50532 112. BD*( 1) B 3 - N 11 0.01540 0.50532 113. BD*( 2) B 3 - N 11 0.17643 0.06325 117(v),108(v),42(g),38(g) 114. BD*( 1) B 5 - H 6 0.00614 0.50949 115. BD*( 1) B 5 - N 7 0.01540 0.50532 116. BD*( 1) B 5 - N 9 0.01540 0.50532 117. BD*( 2) B 5 - N 9 0.17643 0.06325 113(v),108(v),56(g),52(g) 118. BD*( 1) N 7 - H 8 0.01234 0.49145 119. BD*( 1) N 9 - H 10 0.01234 0.49145 120. BD*( 1) N 11 - H 12 0.01234 0.49145 ------------------------------- Total Lewis 41.27959 ( 98.2847%) Valence non-Lewis 0.67714 ( 1.6122%) Rydberg non-Lewis 0.04327 ( 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 --- -9.6132 -9.3061 -9.0640 -0.0103 -0.0088 0.1106 Low frequencies --- 289.1848 289.1935 403.8445 Diagonal vibrational polarizability: 7.3616586 7.3606019 14.1952389 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 -- 289.1848 289.1935 403.8445 Red. masses -- 2.9281 2.9282 1.9267 Frc consts -- 0.1443 0.1443 0.1851 IR Inten -- 0.0000 0.0000 23.8726 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.06 0.00 0.00 0.22 0.00 0.00 0.10 2 1 0.00 0.00 -0.18 0.00 0.00 0.67 0.00 0.00 0.53 3 5 0.00 0.00 0.22 0.00 0.00 -0.06 0.00 0.00 0.10 4 1 0.00 0.00 0.67 0.00 0.00 -0.18 0.00 0.00 0.53 5 5 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 0.10 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 0.24 0.00 0.00 -0.06 0.00 0.00 -0.13 8 1 0.00 0.00 0.26 0.00 0.00 -0.07 0.00 0.00 0.16 9 7 0.00 0.00 -0.06 0.00 0.00 0.24 0.00 0.00 -0.13 10 1 0.00 0.00 -0.07 0.00 0.00 0.26 0.00 0.00 0.16 11 7 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 -0.13 12 1 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 0.16 4 5 6 E' E' E" Frequencies -- 524.8728 524.8757 708.5662 Red. masses -- 6.4529 6.4529 1.1571 Frc consts -- 1.0474 1.0474 0.3423 IR Inten -- 0.6360 0.6368 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.14 -0.06 0.00 0.28 0.20 0.00 0.00 0.00 0.01 2 1 -0.04 0.26 0.00 0.33 0.12 0.00 0.00 0.00 -0.03 3 5 0.03 0.35 0.00 -0.13 0.09 0.00 0.00 0.00 -0.05 4 1 -0.07 0.34 0.00 0.24 0.09 0.00 0.00 0.00 0.13 5 5 -0.27 0.05 0.00 0.17 -0.21 0.00 0.00 0.00 0.04 6 1 -0.13 0.28 0.00 0.31 0.03 0.00 0.00 0.00 -0.09 7 7 -0.05 -0.35 0.00 0.17 -0.09 0.00 0.00 0.00 0.07 8 1 0.05 -0.35 0.00 -0.17 -0.09 0.00 0.00 0.00 -0.77 9 7 -0.17 0.10 0.00 -0.28 -0.22 0.00 0.00 0.00 -0.02 10 1 0.01 -0.20 0.00 -0.32 -0.13 0.00 0.00 0.00 0.21 11 7 0.29 -0.02 0.00 -0.16 0.24 0.00 0.00 0.00 -0.05 12 1 0.16 -0.24 0.00 -0.28 0.02 0.00 0.00 0.00 0.57 7 8 9 E" A2" A1' Frequencies -- 708.5670 730.9761 864.5454 Red. masses -- 1.1572 1.2612 7.4075 Frc consts -- 0.3423 0.3970 3.2621 IR Inten -- 0.0000 60.4276 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.05 0.00 0.00 -0.09 0.01 0.00 0.00 2 1 0.00 0.00 0.13 0.00 0.00 0.08 0.02 0.01 0.00 3 5 0.00 0.00 0.01 0.00 0.00 -0.09 0.00 -0.01 0.00 4 1 0.00 0.00 -0.03 0.00 0.00 0.08 0.00 -0.02 0.00 5 5 0.00 0.00 0.04 0.00 0.00 -0.09 -0.01 0.00 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 -0.02 0.00 0.00 0.02 0.00 0.41 0.00 8 1 0.00 0.00 0.21 0.00 0.00 0.56 0.00 0.41 0.00 9 7 0.00 0.00 0.07 0.00 0.00 0.02 -0.35 -0.20 0.00 10 1 0.00 0.00 -0.77 0.00 0.00 0.56 -0.36 -0.21 0.00 11 7 0.00 0.00 -0.05 0.00 0.00 0.02 0.35 -0.20 0.00 12 1 0.00 0.00 0.57 0.00 0.00 0.56 0.36 -0.21 0.00 10 11 12 E" E" A2" Frequencies -- 927.9267 927.9268 937.0298 Red. masses -- 1.4792 1.4793 1.4561 Frc consts -- 0.7504 0.7504 0.7532 IR Inten -- 0.0000 0.0000 235.3250 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.16 0.00 0.00 -0.04 0.00 0.00 0.10 2 1 0.00 0.00 -0.75 0.00 0.00 0.20 0.00 0.00 -0.49 3 5 0.00 0.00 -0.04 0.00 0.00 0.16 0.00 0.00 0.10 4 1 0.00 0.00 0.20 0.00 0.00 -0.75 0.00 0.00 -0.49 5 5 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 0.10 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 1 0.00 0.00 0.05 0.00 0.00 -0.17 0.00 0.00 0.27 9 7 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 -0.06 10 1 0.00 0.00 -0.17 0.00 0.00 0.05 0.00 0.00 0.27 11 7 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.06 12 1 0.00 0.00 0.13 0.00 0.00 0.13 0.00 0.00 0.27 13 14 15 ?A ?A ?A Frequencies -- 944.8241 944.8266 945.0497 Red. masses -- 1.6480 1.6480 5.7212 Frc consts -- 0.8668 0.8668 3.0105 IR Inten -- 0.0042 0.0041 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 -0.09 -0.09 0.00 -0.08 0.08 0.00 -0.35 -0.20 0.00 2 1 -0.02 -0.22 0.00 -0.37 0.57 0.00 -0.37 -0.20 0.00 3 5 0.11 -0.04 0.00 -0.03 -0.13 0.00 0.00 0.39 0.00 4 1 0.68 -0.04 0.00 -0.19 -0.13 0.00 0.01 0.42 0.00 5 5 -0.04 0.11 0.00 0.12 0.02 0.00 0.34 -0.20 0.00 6 1 0.16 0.48 0.00 0.33 0.38 0.00 0.37 -0.20 0.00 7 7 0.05 -0.02 0.00 -0.01 -0.09 0.00 0.00 0.01 0.00 8 1 0.31 -0.03 0.00 -0.09 -0.09 0.00 0.00 -0.01 0.00 9 7 -0.07 -0.05 0.00 -0.04 0.03 0.00 -0.01 0.00 0.00 10 1 -0.04 -0.12 0.00 -0.18 0.26 0.00 0.01 0.01 0.00 11 7 -0.04 0.06 0.00 0.07 0.00 0.00 0.01 0.00 0.00 12 1 0.06 0.23 0.00 0.17 0.16 0.00 -0.01 0.01 0.00 16 17 18 A2' E' E' Frequencies -- 1052.0777 1080.6714 1080.6740 Red. masses -- 1.0304 1.2581 1.2581 Frc consts -- 0.6720 0.8657 0.8657 IR Inten -- 0.0000 0.2065 0.2063 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 -0.01 0.00 -0.05 -0.02 0.00 0.00 0.03 0.00 2 1 -0.25 0.43 0.00 -0.11 0.09 0.00 -0.24 0.44 0.00 3 5 -0.01 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.05 0.00 4 1 0.49 0.00 0.00 -0.50 -0.01 0.00 -0.13 0.05 0.00 5 5 0.00 0.01 0.00 -0.04 0.00 0.00 -0.02 0.03 0.00 6 1 -0.25 -0.43 0.00 -0.21 -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 1 0.30 0.00 0.00 0.60 -0.01 0.00 0.16 0.03 0.00 9 7 -0.01 0.02 0.00 -0.02 -0.04 0.00 0.05 -0.07 0.00 10 1 -0.15 0.26 0.00 0.05 -0.16 0.00 0.31 -0.51 0.00 11 7 -0.01 -0.02 0.00 0.01 0.07 0.00 -0.06 -0.05 0.00 12 1 -0.15 -0.26 0.00 0.20 0.39 0.00 -0.24 -0.36 0.00 19 20 21 A2' A2' E' Frequencies -- 1245.8279 1313.9542 1400.3236 Red. masses -- 4.3141 1.4719 1.9456 Frc consts -- 3.9451 1.4972 2.2478 IR Inten -- 0.0000 0.0000 10.4506 Atom AN X Y Z X Y Z X Y Z 1 5 -0.14 0.25 0.00 -0.01 0.01 0.00 -0.04 -0.08 0.00 2 1 0.14 -0.25 0.00 -0.12 0.21 0.00 -0.15 0.05 0.00 3 5 0.29 0.00 0.00 0.01 0.00 0.00 0.20 -0.02 0.00 4 1 -0.29 0.00 0.00 0.25 0.00 0.00 -0.45 -0.03 0.00 5 5 -0.14 -0.25 0.00 -0.01 -0.01 0.00 0.03 0.15 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 1 0.38 0.00 0.00 -0.51 0.00 0.00 -0.59 -0.02 0.00 9 7 -0.07 0.13 0.00 -0.05 0.09 0.00 -0.06 -0.06 0.00 10 1 -0.19 0.33 0.00 0.26 -0.44 0.00 -0.15 0.09 0.00 11 7 -0.07 -0.13 0.00 -0.05 -0.09 0.00 -0.02 0.07 0.00 12 1 -0.19 -0.33 0.00 0.26 0.44 0.00 -0.27 -0.34 0.00 22 23 24 E' E' E' Frequencies -- 1400.3344 1492.4347 1492.4354 Red. masses -- 1.9456 4.2484 4.2485 Frc consts -- 2.2478 5.5752 5.5755 IR Inten -- 10.4381 494.4710 494.4291 Atom AN X Y Z X Y Z X Y Z 1 5 -0.11 0.16 0.00 0.18 0.02 0.00 -0.09 0.24 0.00 2 1 0.20 -0.40 0.00 0.13 0.15 0.00 0.17 -0.18 0.00 3 5 -0.05 -0.07 0.00 0.26 0.04 0.00 -0.07 0.17 0.00 4 1 0.12 -0.10 0.00 -0.24 0.05 0.00 0.06 0.19 0.00 5 5 0.12 0.10 0.00 0.20 0.10 0.00 -0.01 0.22 0.00 6 1 -0.10 -0.32 0.00 0.03 -0.22 0.00 -0.21 -0.08 0.00 7 7 -0.02 -0.08 0.00 -0.27 -0.02 0.00 0.07 -0.09 0.00 8 1 0.16 -0.09 0.00 0.58 -0.02 0.00 -0.16 -0.09 0.00 9 7 -0.05 0.05 0.00 -0.12 0.02 0.00 0.12 -0.25 0.00 10 1 0.27 -0.52 0.00 0.00 -0.18 0.00 -0.31 0.49 0.00 11 7 0.08 0.02 0.00 -0.16 -0.14 0.00 -0.04 -0.21 0.00 12 1 -0.16 -0.41 0.00 0.16 0.40 0.00 0.27 0.34 0.00 25 26 27 E' E' A1' Frequencies -- 2639.7453 2639.7472 2649.6802 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5108 4.5108 4.5541 IR Inten -- 283.8590 283.7917 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 -0.06 -0.04 0.00 -0.02 -0.01 0.00 0.05 0.03 0.00 2 1 0.68 0.39 0.00 0.18 0.10 0.00 -0.50 -0.29 0.00 3 5 0.00 -0.02 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 4 1 0.00 0.21 0.00 0.00 0.78 0.00 0.00 0.57 0.00 5 5 -0.05 0.03 0.00 0.05 -0.03 0.00 -0.05 0.03 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 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 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 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 28 29 30 A1' E' E' Frequencies -- 3641.7591 3643.5799 3643.5799 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4142 8.4172 8.4172 IR Inten -- 0.0000 39.7777 39.7738 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 0.00 -0.58 0.00 0.00 0.21 0.00 0.00 0.79 0.00 9 7 -0.04 -0.02 0.00 -0.05 -0.03 0.00 -0.01 -0.01 0.00 10 1 0.50 0.29 0.00 0.68 0.39 0.00 0.18 0.10 0.00 11 7 0.04 -0.02 0.00 -0.04 0.02 0.00 0.04 -0.02 0.00 12 1 -0.50 0.29 0.00 0.50 -0.29 0.00 -0.50 0.29 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 5 and mass 11.00931 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 5 and mass 11.00931 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 1 and mass 1.00783 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.51368 342.51368 685.02735 X 0.50000 0.86603 0.00000 Y 0.86603 -0.50000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.25288 0.25288 0.12644 Rotational constants (GHZ): 5.26911 5.26911 2.63455 Zero-point vibrational energy 245767.0 (Joules/Mol) 58.73972 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.07 416.08 581.04 755.17 755.18 (Kelvin) 1019.47 1019.47 1051.71 1243.89 1335.08 1335.08 1348.18 1359.39 1359.39 1359.71 1513.70 1554.84 1554.85 1792.47 1890.48 2014.75 2014.77 2147.28 2147.28 3798.00 3798.00 3812.29 5239.67 5242.29 5242.29 Zero-point correction= 0.093608 (Hartree/Particle) Thermal correction to Energy= 0.098821 Thermal correction to Enthalpy= 0.099766 Thermal correction to Gibbs Free Energy= 0.067171 Sum of electronic and zero-point Energies= -242.590980 Sum of electronic and thermal Energies= -242.585767 Sum of electronic and thermal Enthalpies= -242.584822 Sum of electronic and thermal Free Energies= -242.617417 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.011 20.454 68.600 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.328 Vibrational 60.234 14.492 7.179 Vibration 1 0.686 1.694 1.479 Vibration 2 0.686 1.694 1.479 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 0.126879D-30 -30.896610 -71.142074 Total V=0 0.144495D+13 12.159854 27.999099 Vib (Bot) 0.261399D-42 -42.582696 -98.050281 Vib (Bot) 1 0.661578D+00 -0.179419 -0.413128 Vib (Bot) 2 0.661555D+00 -0.179434 -0.413162 Vib (Bot) 3 0.440104D+00 -0.356445 -0.820745 Vib (Bot) 4 0.306153D+00 -0.514061 -1.183670 Vib (Bot) 5 0.306151D+00 -0.514065 -1.183678 Vib (V=0) 0.297693D+01 0.473769 1.090892 Vib (V=0) 1 0.132927D+01 0.123612 0.284628 Vib (V=0) 2 0.132925D+01 0.123607 0.284615 Vib (V=0) 3 0.116610D+01 0.066736 0.153666 Vib (V=0) 4 0.108628D+01 0.035944 0.082763 Vib (V=0) 5 0.108628D+01 0.035943 0.082762 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169132D+05 4.228227 9.735853 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000016044 0.000009263 0.000000000 2 1 -0.000006063 0.000003501 0.000000000 3 5 0.000000000 -0.000018526 0.000000000 4 1 0.000000000 -0.000007001 0.000000000 5 5 0.000016044 0.000009263 0.000000000 6 1 0.000006063 0.000003501 0.000000000 7 7 0.000000000 0.000011163 0.000000000 8 1 0.000000000 0.000001884 0.000000000 9 7 0.000009668 -0.000005582 0.000000000 10 1 0.000001631 -0.000000942 0.000000000 11 7 -0.000009668 -0.000005582 0.000000000 12 1 -0.000001631 -0.000000942 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018526 RMS 0.000006585 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 0.01375 0.02642 0.03932 Eigenvalues --- 0.03932 0.04349 0.04709 0.04709 0.05458 Eigenvalues --- 0.05458 0.08136 0.08136 0.13844 0.16565 Eigenvalues --- 0.16566 0.17013 0.17471 0.22370 0.32863 Eigenvalues --- 0.32863 0.60012 0.60013 0.71519 0.74268 Eigenvalues --- 0.99813 0.99813 1.15168 1.15168 1.15397 Angle between quadratic step and forces= 35.31 degrees. ClnCor: largest displacement from symmetrization is 1.33D-09 for atom 10. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 2. 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 -2.37425 -0.00002 0.00000 -0.00005 -0.00005 -2.37431 Y1 1.37078 0.00001 0.00000 0.00003 0.00003 1.37081 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -4.33014 -0.00001 0.00000 -0.00007 -0.00007 -4.33022 Y2 2.50001 0.00000 0.00000 0.00004 0.00004 2.50005 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -2.74155 -0.00002 0.00000 -0.00006 -0.00006 -2.74161 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -5.00002 -0.00001 0.00000 -0.00009 -0.00009 -5.00010 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 2.37425 0.00002 0.00000 0.00005 0.00005 2.37431 Y5 1.37078 0.00001 0.00000 0.00003 0.00003 1.37081 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 4.33014 0.00001 0.00000 0.00007 0.00007 4.33022 Y6 2.50001 0.00000 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 2.66345 0.00001 0.00000 0.00003 0.00003 2.66348 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 4.57150 0.00000 0.00000 0.00004 0.00004 4.57154 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 2.30662 0.00001 0.00000 0.00003 0.00003 2.30664 Y9 -1.33172 -0.00001 0.00000 -0.00002 -0.00002 -1.33174 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 3.95904 0.00000 0.00000 0.00003 0.00003 3.95907 Y10 -2.28575 0.00000 0.00000 -0.00002 -0.00002 -2.28577 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 -2.30662 -0.00001 0.00000 -0.00003 -0.00003 -2.30664 Y11 -1.33172 -0.00001 0.00000 -0.00002 -0.00002 -1.33174 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 -3.95904 0.00000 0.00000 -0.00003 -0.00003 -3.95907 Y12 -2.28575 0.00000 0.00000 -0.00002 -0.00002 -2.28577 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000086 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy=-3.232937D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-148|Freq|RB3LYP|6-31G(d,p)|B3H6N3|EV316|17- May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity|| Borazine MOs and frequency||0,1|B,-1.2564012357,0.7253835917,0.|H,-2.2 914122879,1.3229475013,0.|B,0.,-1.4507671833,0.|H,0.,-2.6458950025,0.| B,1.2564012357,0.7253835917,0.|H,2.2914122879,1.3229475013,0.|N,0.,1.4 09437,0.|H,0.,2.419135,0.|N,1.220608247,-0.7047185,0.|H,2.0950323652,- 1.2095675,0.|N,-1.220608247,-0.7047185,0.|H,-2.0950323652,-1.2095675,0 .||Version=EM64W-G09RevD.01|State=1-A1'|HF=-242.6845881|RMSD=2.352e-00 9|RMSF=6.585e-006|ZeroPoint=0.0936077|Thermal=0.0988215|Dipole=0.,0.,0 .|DipoleDeriv=1.031834,0.0848098,0.,0.0848118,1.1296369,0.,0.,0.,0.352 5451,-0.3055524,0.1009083,0.,0.1009118,-0.1889383,0.,0.,0.,-0.1249222, 1.1786677,-0.0000282,0.,-0.0000273,0.9828094,0.,0.,0.,0.3525189,-0.130 6893,0.0000193,0.,0.0000211,-0.3637926,0.,0.,0.,-0.1249131,1.031834,-0 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001116,0.,0.,-0.00000188,0.,-0.00000967,0.00000558,0.,-0.00000163,0.00 000094,0.,0.00000967,0.00000558,0.,0.00000163,0.00000094,0.|||@ Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 17 13:47:27 2018.