Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8088. 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 04-May-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mmo116\2nd Year\Labs\Computational\2ndyearlab\MOS_BORA ZINE_freq_NEW.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 frequency ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 2.09486 -1.20947 0. H -2.09486 -1.20947 0. H 0. 2.41894 0. N 0. 1.40916 0. N -1.22037 -0.70458 0. N 1.22037 -0.70458 0. B -1.25663 0.72551 0. H -2.29153 1.32301 0. B 1.25663 0.72551 0. H 2.29153 1.32301 0. B 0. -1.45103 0. H 0. -2.64603 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 2.094862 -1.209469 0.000000 2 1 0 -2.094862 -1.209469 0.000000 3 1 0 0.000000 2.418939 0.000000 4 7 0 0.000000 1.409159 0.000000 5 7 0 -1.220368 -0.704580 0.000000 6 7 0 1.220368 -0.704580 0.000000 7 5 0 -1.256625 0.725513 0.000000 8 1 0 -2.291526 1.323013 0.000000 9 5 0 1.256625 0.725513 0.000000 10 1 0 2.291526 1.323013 0.000000 11 5 0 0.000000 -1.451025 0.000000 12 1 0 0.000000 -2.646026 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.189724 0.000000 3 H 4.189725 4.189725 0.000000 4 N 3.353455 3.353455 1.009780 0.000000 5 N 3.353455 1.009779 3.353456 2.440736 0.000000 6 N 1.009779 3.353455 3.353456 2.440736 2.440736 7 B 3.869964 2.108743 2.108743 1.430552 1.430553 8 H 5.064964 2.540107 2.540107 2.293145 2.293145 9 B 2.108743 3.869964 2.108743 1.430552 2.860185 10 H 2.540107 5.064964 2.540107 2.293145 4.055186 11 B 2.108743 2.108743 3.869964 2.860184 1.430552 12 H 2.540107 2.540107 5.064965 4.055185 2.293144 6 7 8 9 10 6 N 0.000000 7 B 2.860185 0.000000 8 H 4.055186 1.195001 0.000000 9 B 1.430553 2.513250 3.598108 0.000000 10 H 2.293145 3.598108 4.583052 1.195001 0.000000 11 B 1.430552 2.513250 3.598108 2.513250 3.598108 12 H 2.293144 3.598108 4.583052 3.598108 4.583052 11 12 11 B 0.000000 12 H 1.195001 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 2.094862 -1.209469 0.000000 2 1 0 -2.094862 -1.209469 0.000000 3 1 0 0.000000 2.418938 0.000000 4 7 0 0.000000 1.409159 0.000000 5 7 0 -1.220368 -0.704580 0.000000 6 7 0 1.220368 -0.704580 0.000000 7 5 0 -1.256625 0.725513 0.000000 8 1 0 -2.291526 1.323013 0.000000 9 5 0 1.256625 0.725513 0.000000 10 1 0 2.291526 1.323013 0.000000 11 5 0 0.000000 -1.451026 0.000000 12 1 0 0.000000 -2.646026 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2693520 5.2693520 2.6346760 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 197.7585894168 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) = -242.684581649 A.U. after 11 cycles NFock= 11 Conv=0.50D-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= 5.85D+00 6.50D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 2.15D-01 8.86D-02. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 3.86D-03 9.96D-03. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 3.10D-05 7.82D-04. 14 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 1.41D-07 6.09D-05. 10 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 3.42D-10 2.80D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 5.41D-13 9.91D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 102 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 -- -14.31543 -14.31543 -14.31543 -6.74677 -6.74676 Alpha occ. eigenvalues -- -6.74676 -0.88856 -0.83512 -0.83512 -0.55130 Alpha occ. eigenvalues -- -0.52458 -0.52458 -0.43393 -0.43393 -0.43200 Alpha occ. eigenvalues -- -0.38649 -0.36132 -0.31998 -0.31998 -0.27590 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02423 0.02423 0.08955 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12502 0.16901 0.19640 0.19640 0.24246 Alpha virt. eigenvalues -- 0.27177 0.27177 0.28710 0.34578 0.34578 Alpha virt. eigenvalues -- 0.42109 0.45498 0.45498 0.47911 0.47911 Alpha virt. eigenvalues -- 0.50091 0.55305 0.55305 0.63691 0.67028 Alpha virt. eigenvalues -- 0.76391 0.76391 0.79023 0.79023 0.83798 Alpha virt. eigenvalues -- 0.83798 0.87416 0.88023 0.88502 0.88905 Alpha virt. eigenvalues -- 0.88905 1.02088 1.07238 1.07238 1.09349 Alpha virt. eigenvalues -- 1.11054 1.12915 1.20952 1.20952 1.24716 Alpha virt. eigenvalues -- 1.24716 1.30872 1.30872 1.31041 1.42177 Alpha virt. eigenvalues -- 1.42177 1.49858 1.66291 1.74487 1.74487 Alpha virt. eigenvalues -- 1.80262 1.80262 1.84792 1.84792 1.91403 Alpha virt. eigenvalues -- 1.93283 1.93283 1.98901 2.14886 2.14886 Alpha virt. eigenvalues -- 2.29925 2.32514 2.33074 2.33074 2.34729 Alpha virt. eigenvalues -- 2.34729 2.35644 2.37701 2.37701 2.44107 Alpha virt. eigenvalues -- 2.47258 2.49641 2.49641 2.59836 2.59836 Alpha virt. eigenvalues -- 2.71125 2.71125 2.73525 2.90065 2.90065 Alpha virt. eigenvalues -- 2.90148 3.11296 3.14818 3.14818 3.15233 Alpha virt. eigenvalues -- 3.44243 3.44243 3.56546 3.62930 3.62930 Alpha virt. eigenvalues -- 4.02036 4.16614 4.16614 4.31363 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A1')--O (A1')--O (E')--O Eigenvalues -- -14.31543 -14.31543 -14.31543 -6.74677 -6.74676 1 1 H 1S -0.00015 -0.00009 0.00014 -0.00022 0.00001 2 2S 0.00027 0.00016 -0.00033 0.00026 0.00023 3 3PX -0.00007 -0.00004 0.00003 -0.00021 -0.00034 4 3PY 0.00004 0.00002 -0.00002 0.00012 -0.00036 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00015 -0.00009 0.00014 -0.00022 0.00001 7 2S -0.00027 0.00016 -0.00033 0.00026 0.00023 8 3PX -0.00007 0.00004 -0.00003 0.00021 0.00034 9 3PY -0.00004 0.00002 -0.00002 0.00012 -0.00036 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00000 0.00017 0.00014 -0.00022 -0.00003 12 2S 0.00000 -0.00031 -0.00033 0.00026 -0.00046 13 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 14 3PY 0.00000 0.00009 0.00004 -0.00024 0.00024 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 N 1S 0.00000 0.81044 0.57308 -0.00007 0.00028 17 2S 0.00000 0.02840 0.02017 0.00097 0.00015 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00038 0.00025 -0.00038 0.00013 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 0.00368 0.00246 -0.00857 -0.00118 22 3PX 0.00003 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.00011 0.00010 0.00492 -0.00079 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00705 -0.00501 0.00042 0.00023 26 4YY 0.00000 -0.00681 -0.00491 0.00006 0.00047 27 4ZZ 0.00000 -0.00693 -0.00486 0.00066 -0.00005 28 4XY -0.00003 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 5 N 1S 0.70187 -0.40522 0.57308 -0.00007 -0.00014 32 2S 0.02460 -0.01420 0.02017 0.00097 -0.00007 33 2PX -0.00028 0.00016 -0.00021 0.00033 0.00017 34 2PY -0.00016 0.00009 -0.00012 0.00019 -0.00017 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00318 -0.00184 0.00246 -0.00857 0.00059 37 3PX 0.00009 -0.00004 -0.00009 -0.00426 -0.00172 38 3PY 0.00004 -0.00005 -0.00005 -0.00246 0.00219 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00594 0.00345 -0.00493 0.00015 0.00002 41 4YY -0.00607 0.00347 -0.00499 0.00033 -0.00037 42 4ZZ -0.00600 0.00346 -0.00486 0.00066 0.00002 43 4XY 0.00010 -0.00007 0.00005 -0.00018 -0.00021 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 6 N 1S -0.70187 -0.40522 0.57308 -0.00007 -0.00014 47 2S -0.02460 -0.01420 0.02017 0.00097 -0.00007 48 2PX -0.00028 -0.00016 0.00021 -0.00033 -0.00017 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 0.00059 52 3PX 0.00009 0.00004 0.00009 0.00426 0.00172 53 3PY -0.00004 -0.00005 -0.00005 -0.00246 0.00219 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00594 0.00345 -0.00493 0.00015 0.00002 56 4YY 0.00607 0.00347 -0.00499 0.00033 -0.00037 57 4ZZ 0.00600 0.00346 -0.00486 0.00066 0.00002 58 4XY 0.00010 0.00007 -0.00005 0.00018 0.00021 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 7 B 1S 0.00000 0.00000 0.00001 0.57325 -0.40529 62 2S 0.00010 0.00006 0.00022 0.03277 -0.02308 63 2PX 0.00001 0.00028 0.00025 0.00139 -0.00054 64 2PY -0.00028 0.00032 -0.00015 -0.00080 0.00042 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00041 -0.00024 -0.00054 -0.00460 0.00487 67 3PX -0.00002 -0.00022 -0.00007 0.00490 0.00168 68 3PY 0.00022 -0.00023 0.00004 -0.00283 -0.00003 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00002 0.00019 0.00011 -0.00456 0.00350 71 4YY 0.00021 -0.00008 0.00021 -0.00478 0.00386 72 4ZZ -0.00004 -0.00002 -0.00006 -0.00588 0.00419 73 4XY 0.00000 0.00013 0.00009 -0.00022 -0.00040 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00001 0.00000 0.00001 -0.00061 0.00030 77 2S 0.00000 0.00000 0.00006 0.00411 0.00018 78 3PX -0.00001 -0.00001 -0.00002 -0.00001 -0.00011 79 3PY 0.00001 0.00000 0.00001 0.00001 -0.00003 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 B 1S 0.00000 0.00000 0.00001 0.57325 -0.40529 82 2S -0.00010 0.00006 0.00022 0.03277 -0.02308 83 2PX 0.00001 -0.00028 -0.00025 -0.00139 0.00054 84 2PY 0.00028 0.00032 -0.00015 -0.00080 0.00042 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S 0.00041 -0.00024 -0.00054 -0.00460 0.00487 87 3PX 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0.00000 0.00021 108 3PY 0.00044 -0.00110 0.00001 0.00000 -0.00042 109 3PZ 0.00000 0.00000 0.00000 0.00097 0.00000 110 4XX -0.00027 0.00013 -0.00029 0.00000 0.00000 111 4YY 0.00035 -0.00022 0.00035 0.00000 -0.00001 112 4ZZ 0.00003 -0.00010 0.00003 0.00000 0.00000 113 4XY -0.00001 0.00004 -0.00005 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00015 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00009 0.00000 116 12 H 1S 0.00008 -0.00005 0.00016 0.00000 0.00000 117 2S 0.00096 -0.00056 0.00145 0.00000 -0.00001 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 91 92 93 94 95 91 4YY 0.00350 92 4ZZ -0.00014 0.00100 93 4XY 0.00000 0.00000 0.00347 94 4XZ 0.00000 0.00000 0.00000 0.00093 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00145 96 10 H 1S -0.00096 -0.00022 0.00384 0.00000 0.00000 97 2S -0.00331 0.00021 0.00181 0.00000 0.00000 98 3PX -0.00003 -0.00002 0.00005 0.00000 0.00000 99 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00001 101 11 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00003 0.00001 0.00013 0.00000 0.00000 103 2PX -0.00002 0.00001 0.00017 0.00000 0.00000 104 2PY 0.00012 0.00000 0.00036 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00010 106 3S -0.00021 0.00003 0.00015 0.00000 0.00000 107 3PX -0.00044 0.00006 0.00001 0.00000 0.00000 108 3PY 0.00053 -0.00013 0.00006 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00027 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00003 0.00000 0.00001 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00004 0.00000 0.00003 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00002 0.00000 -0.00001 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 0.21118 97 2S 0.14968 0.26850 98 3PX 0.00000 0.00000 0.00030 99 3PY 0.00000 0.00000 0.00000 0.00012 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 101 11 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00017 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00041 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00028 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00008 0.00096 0.00000 0.00000 0.00000 107 3PX 0.00014 0.00137 0.00000 0.00000 0.00000 108 3PY -0.00003 -0.00048 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 -0.00003 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00001 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 B 1S 2.04689 102 2S -0.00228 0.20677 103 2PX 0.00000 0.00000 0.29948 104 2PY 0.00000 0.00000 0.00000 0.32142 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.10990 106 3S -0.01752 0.09220 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.03721 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.02551 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.03779 110 4XX -0.00187 0.00396 0.00000 0.00000 0.00000 111 4YY -0.00188 0.00187 0.00000 0.00000 0.00000 112 4ZZ -0.00121 -0.00919 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 -0.00205 0.02886 0.00000 0.08934 0.00000 117 2S -0.00446 0.03310 0.00000 0.09622 0.00000 118 3PX 0.00000 0.00000 0.00035 0.00000 0.00000 119 3PY -0.00014 0.00154 0.00000 0.00244 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 106 107 108 109 110 106 3S 0.07625 107 3PX 0.00000 0.01934 108 3PY 0.00000 0.00000 0.02426 109 3PZ 0.00000 0.00000 0.00000 0.03347 110 4XX -0.00100 0.00000 0.00000 0.00000 0.00280 111 4YY 0.00355 0.00000 0.00000 0.00000 -0.00065 112 4ZZ -0.00307 0.00000 0.00000 0.00000 -0.00021 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 0.03037 0.00000 0.02238 0.00000 -0.00114 117 2S 0.05218 0.00000 0.02235 0.00000 -0.00651 118 3PX 0.00000 0.00006 0.00000 0.00000 0.00000 119 3PY 0.00057 0.00000 0.00007 0.00000 -0.00002 120 3PZ 0.00000 0.00000 0.00000 0.00017 0.00000 111 112 113 114 115 111 4YY 0.00281 112 4ZZ 0.00007 0.00100 113 4XY 0.00000 0.00000 0.00440 114 4XZ 0.00000 0.00000 0.00000 0.00171 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00066 116 12 H 1S 0.00723 -0.00022 0.00000 0.00000 0.00000 117 2S 0.00991 0.00021 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 -0.00008 0.00000 0.00000 119 3PY 0.00016 -0.00002 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 116 117 118 119 120 116 12 H 1S 0.21118 117 2S 0.14968 0.26850 118 3PX 0.00000 0.00000 0.00002 119 3PY 0.00000 0.00000 0.00000 0.00039 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 Gross orbital populations: 1 1 1 H 1S 0.52087 2 2S 0.20153 3 3PX 0.01221 4 3PY 0.00807 5 3PZ 0.00699 6 2 H 1S 0.52087 7 2S 0.20153 8 3PX 0.01221 9 3PY 0.00807 10 3PZ 0.00699 11 3 H 1S 0.52087 12 2S 0.20153 13 3PX 0.00600 14 3PY 0.01428 15 3PZ 0.00699 16 4 N 1S 1.99164 17 2S 0.77183 18 2PX 0.88747 19 2PY 0.80678 20 2PZ 0.86380 21 3S 0.79858 22 3PX 0.33518 23 3PY 0.35007 24 3PZ 0.68624 25 4XX -0.00294 26 4YY -0.00373 27 4ZZ -0.01870 28 4XY 0.00303 29 4XZ 0.00113 30 4YZ 0.00056 31 5 N 1S 1.99164 32 2S 0.77183 33 2PX 0.82695 34 2PY 0.86730 35 2PZ 0.86380 36 3S 0.79858 37 3PX 0.34635 38 3PY 0.33890 39 3PZ 0.68624 40 4XX -0.00544 41 4YY -0.00504 42 4ZZ -0.01870 43 4XY 0.00684 44 4XZ 0.00070 45 4YZ 0.00099 46 6 N 1S 1.99164 47 2S 0.77183 48 2PX 0.82695 49 2PY 0.86730 50 2PZ 0.86380 51 3S 0.79858 52 3PX 0.34635 53 3PY 0.33890 54 3PZ 0.68624 55 4XX -0.00544 56 4YY -0.00504 57 4ZZ -0.01870 58 4XY 0.00684 59 4XZ 0.00070 60 4YZ 0.00099 61 7 B 1S 1.99177 62 2S 0.54679 63 2PX 0.63450 64 2PY 0.61133 65 2PZ 0.25169 66 3S 0.24549 67 3PX 0.09913 68 3PY 0.05926 69 3PZ 0.16725 70 4XX 0.02598 71 4YY 0.02927 72 4ZZ -0.02133 73 4XY 0.02978 74 4XZ 0.00820 75 4YZ 0.01361 76 8 H 1S 0.52873 77 2S 0.55187 78 3PX 0.00395 79 3PY 0.00160 80 3PZ 0.00052 81 9 B 1S 1.99177 82 2S 0.54679 83 2PX 0.63450 84 2PY 0.61133 85 2PZ 0.25169 86 3S 0.24549 87 3PX 0.09913 88 3PY 0.05926 89 3PZ 0.16725 90 4XX 0.02598 91 4YY 0.02927 92 4ZZ -0.02133 93 4XY 0.02978 94 4XZ 0.00820 95 4YZ 0.01361 96 10 H 1S 0.52873 97 2S 0.55187 98 3PX 0.00395 99 3PY 0.00160 100 3PZ 0.00052 101 11 B 1S 1.99177 102 2S 0.54679 103 2PX 0.59975 104 2PY 0.64608 105 2PZ 0.25169 106 3S 0.24549 107 3PX 0.03933 108 3PY 0.11907 109 3PZ 0.16725 110 4XX 0.02926 111 4YY 0.02269 112 4ZZ -0.02133 113 4XY 0.03308 114 4XZ 0.01631 115 4YZ 0.00550 116 12 H 1S 0.52873 117 2S 0.55187 118 3PX 0.00042 119 3PY 0.00513 120 3PZ 0.00052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455385 -0.000108 -0.000108 0.002246 0.002246 0.356157 2 H -0.000108 0.455385 -0.000108 0.002246 0.356157 0.002246 3 H -0.000108 -0.000108 0.455385 0.356157 0.002246 0.002246 4 N 0.002246 0.002246 0.356157 6.334926 -0.026697 -0.026697 5 N 0.002246 0.356157 0.002246 -0.026697 6.334926 -0.026697 6 N 0.356157 0.002246 0.002246 -0.026697 -0.026697 6.334926 7 B 0.000834 -0.030050 -0.030050 0.460232 0.460232 -0.017048 8 H 0.000008 -0.003447 -0.003447 -0.037302 -0.037302 -0.000062 9 B -0.030050 0.000834 -0.030050 0.460232 -0.017048 0.460232 10 H -0.003447 0.000008 -0.003447 -0.037302 -0.000062 -0.037302 11 B -0.030050 -0.030050 0.000834 -0.017048 0.460232 0.460232 12 H -0.003447 -0.003447 0.000008 -0.000062 -0.037302 -0.037302 7 8 9 10 11 12 1 H 0.000834 0.000008 -0.030050 -0.003447 -0.030050 -0.003447 2 H -0.030050 -0.003447 0.000834 0.000008 -0.030050 -0.003447 3 H -0.030050 -0.003447 -0.030050 -0.003447 0.000834 0.000008 4 N 0.460232 -0.037302 0.460232 -0.037302 -0.017048 -0.000062 5 N 0.460232 -0.037302 -0.017048 -0.000062 0.460232 -0.037302 6 N -0.017048 -0.000062 0.460232 -0.037302 0.460232 -0.037302 7 B 3.477752 0.383127 -0.009052 0.002905 -0.009052 0.002905 8 H 0.383127 0.779482 0.002905 -0.000098 0.002905 -0.000098 9 B -0.009052 0.002905 3.477752 0.383127 -0.009052 0.002905 10 H 0.002905 -0.000098 0.383127 0.779482 0.002905 -0.000098 11 B -0.009052 0.002905 -0.009052 0.002905 3.477752 0.383127 12 H 0.002905 -0.000098 0.002905 -0.000098 0.383127 0.779482 Mulliken charges: 1 1 H 0.250335 2 H 0.250335 3 H 0.250335 4 N -0.470930 5 N -0.470930 6 N -0.470930 7 B 0.307266 8 H -0.086671 9 B 0.307266 10 H -0.086671 11 B 0.307266 12 H -0.086671 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 N -0.220595 5 N -0.220595 6 N -0.220595 7 B 0.220595 9 B 0.220595 11 B 0.220595 APT charges: 1 1 H 0.188755 2 H 0.188755 3 H 0.188764 4 N -0.820445 5 N -0.820399 6 N -0.820399 7 B 0.837951 8 H -0.206327 9 B 0.837951 10 H -0.206327 11 B 0.837944 12 H -0.206321 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 4 N -0.631681 5 N -0.631644 6 N -0.631644 7 B 0.631624 9 B 0.631624 11 B 0.631623 Electronic spatial extent (au): = 476.1965 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= -36.8207 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1925 YY= 1.1925 ZZ= -2.3849 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3833 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3833 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8570 YYYY= -303.8570 ZZZZ= -36.6034 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2857 XXZZ= -61.7481 YYZZ= -61.7481 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977585894168D+02 E-N=-9.595209082248D+02 KE= 2.403809380275D+02 Symmetry A1 KE= 1.512554320019D+02 Symmetry A2 KE= 2.950909448271D+00 Symmetry B1 KE= 8.093738974550D+01 Symmetry B2 KE= 5.237206831899D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -14.315433 21.954825 2 (E')--O -14.315433 21.954825 3 (A1')--O -14.315430 21.954755 4 (A1')--O -6.746770 10.796638 5 (E')--O -6.746762 10.794917 6 (E')--O -6.746762 10.794917 7 (A1')--O -0.888557 1.825019 8 (E')--O -0.835119 1.979271 9 (E')--O -0.835119 1.979271 10 (A1')--O -0.551299 1.276397 11 (E')--O -0.524576 1.473289 12 (E')--O -0.524576 1.473289 13 (E')--O -0.433931 1.481244 14 (E')--O -0.433931 1.481244 15 (A2')--O -0.431998 1.596694 16 (A1')--O -0.386486 0.902906 17 (A2")--O -0.361323 1.143149 18 (E')--O -0.319985 1.188455 19 (E')--O -0.319985 1.188455 20 (E")--O -0.275899 1.475455 21 (E")--O -0.275899 1.475455 22 (E")--V 0.024230 1.053001 23 (E")--V 0.024230 1.053001 24 (A1')--V 0.089548 1.039687 25 (E')--V 0.118239 1.085517 26 (E')--V 0.118239 1.085517 27 (A2")--V 0.125023 1.392323 28 (A1')--V 0.169011 1.092041 29 (E')--V 0.196400 1.111802 30 (E')--V 0.196400 1.111802 31 (A2')--V 0.242458 0.752703 32 (E')--V 0.271773 1.069673 33 (E')--V 0.271773 1.069673 34 (A1')--V 0.287098 1.026845 35 (E')--V 0.345777 1.607478 36 (E')--V 0.345777 1.607478 37 (A2")--V 0.421087 1.588738 38 (E')--V 0.454979 1.253792 39 (E')--V 0.454979 1.253792 40 (E")--V 0.479114 1.516993 41 (E")--V 0.479114 1.516993 42 (A1')--V 0.500912 1.391190 43 (E')--V 0.553049 2.132942 44 (E')--V 0.553049 2.132942 45 (A1')--V 0.636909 3.008431 46 (A2')--V 0.670282 2.914088 47 (E')--V 0.763915 2.072956 48 (E')--V 0.763915 2.072956 49 (E")--V 0.790228 2.857744 50 (E")--V 0.790228 2.857744 51 (E')--V 0.837980 2.553152 52 (E')--V 0.837980 2.553152 53 (A1')--V 0.874159 1.919454 54 (A2")--V 0.880230 2.876443 55 (A1')--V 0.885018 2.853912 56 (E')--V 0.889047 2.602004 57 (E')--V 0.889047 2.602004 58 (A2')--V 1.020878 2.261201 59 (E')--V 1.072382 2.407520 60 (E')--V 1.072382 2.407520 61 (A1")--V 1.093486 2.039202 62 (A1')--V 1.110541 2.632379 63 (A2")--V 1.129154 2.032769 64 (E")--V 1.209516 2.101105 65 (E")--V 1.209516 2.101105 66 (E')--V 1.247164 2.312883 67 (E')--V 1.247164 2.312883 68 (E")--V 1.308717 2.291598 69 (E")--V 1.308717 2.291598 70 (A1')--V 1.310406 2.177037 71 (E')--V 1.421767 2.745258 72 (E')--V 1.421767 2.745258 73 (A1')--V 1.498575 2.514670 74 (A2')--V 1.662915 3.325953 75 (E')--V 1.744872 3.159762 76 (E')--V 1.744872 3.159762 77 (E')--V 1.802625 3.023974 78 (E')--V 1.802625 3.023974 79 (E")--V 1.847922 2.817839 80 (E")--V 1.847922 2.817839 81 (A2")--V 1.914026 2.886349 82 (E')--V 1.932830 3.310429 83 (E')--V 1.932830 3.310429 84 (A1')--V 1.989005 3.269879 85 (E")--V 2.148861 3.311408 86 (E")--V 2.148861 3.311408 87 (A2')--V 2.299246 3.604334 88 (A2")--V 2.325140 3.124079 89 (E')--V 2.330735 3.548222 90 (E')--V 2.330735 3.548222 91 (E")--V 2.347291 3.141267 92 (E")--V 2.347291 3.141267 93 (A1')--V 2.356439 3.796295 94 (E')--V 2.377013 3.711353 95 (E')--V 2.377013 3.711353 96 (A2')--V 2.441072 3.419480 97 (A1")--V 2.472580 3.627515 98 (E')--V 2.496407 3.784178 99 (E')--V 2.496407 3.784178 100 (E")--V 2.598357 3.553896 101 (E")--V 2.598357 3.553896 102 (E')--V 2.711250 4.140741 103 (E')--V 2.711250 4.140741 104 (A2")--V 2.735255 3.729309 105 (E')--V 2.900646 4.502456 106 (E')--V 2.900646 4.502456 107 (A1')--V 2.901480 4.661251 108 (A2')--V 3.112960 4.563799 109 (E')--V 3.148182 4.609263 110 (E')--V 3.148182 4.609263 111 (A1')--V 3.152331 5.006063 112 (E')--V 3.442425 5.691840 113 (E')--V 3.442425 5.691840 114 (A1')--V 3.565459 6.696679 115 (E')--V 3.629305 7.637842 116 (E')--V 3.629305 7.637842 117 (A1')--V 4.020361 7.867919 118 (E')--V 4.166138 9.795774 119 (E')--V 4.166138 9.795774 120 (A1')--V 4.313625 8.870502 Total kinetic energy from orbitals= 2.403809380275D+02 Exact polarizability: 62.445 0.000 62.444 0.000 0.000 27.640 Approx polarizability: 84.824 0.000 84.824 0.000 0.000 40.291 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Borazine frequency Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.56578 0.16522 2 H 1 S Ryd( 2S) 0.00101 0.62910 3 H 1 px Ryd( 2p) 0.00049 2.94725 4 H 1 py Ryd( 2p) 0.00040 2.65627 5 H 1 pz Ryd( 2p) 0.00039 2.26809 6 H 2 S Val( 1S) 0.56578 0.16522 7 H 2 S Ryd( 2S) 0.00101 0.62910 8 H 2 px Ryd( 2p) 0.00049 2.94725 9 H 2 py Ryd( 2p) 0.00040 2.65627 10 H 2 pz Ryd( 2p) 0.00039 2.26809 11 H 3 S Val( 1S) 0.56578 0.16522 12 H 3 S Ryd( 2S) 0.00101 0.62910 13 H 3 px Ryd( 2p) 0.00035 2.51079 14 H 3 py Ryd( 2p) 0.00053 3.09274 15 H 3 pz Ryd( 2p) 0.00039 2.26809 16 N 4 S Cor( 1S) 1.99943 -14.13057 17 N 4 S Val( 2S) 1.38323 -0.58955 18 N 4 S Ryd( 3S) 0.00034 1.59044 19 N 4 S Ryd( 4S) 0.00002 3.78994 20 N 4 px Val( 2p) 1.60175 -0.28169 21 N 4 px Ryd( 3p) 0.00094 1.15466 22 N 4 py Val( 2p) 1.48616 -0.22329 23 N 4 py Ryd( 3p) 0.00238 1.28105 24 N 4 pz Val( 2p) 1.62701 -0.22311 25 N 4 pz Ryd( 3p) 0.00005 0.82008 26 N 4 dxy Ryd( 3d) 0.00014 2.54164 27 N 4 dxz Ryd( 3d) 0.00004 1.98347 28 N 4 dyz Ryd( 3d) 0.00007 1.94393 29 N 4 dx2y2 Ryd( 3d) 0.00039 2.73179 30 N 4 dz2 Ryd( 3d) 0.00040 2.36149 31 N 5 S Cor( 1S) 1.99943 -14.13057 32 N 5 S Val( 2S) 1.38323 -0.58955 33 N 5 S Ryd( 3S) 0.00034 1.59044 34 N 5 S Ryd( 4S) 0.00002 3.78994 35 N 5 px Val( 2p) 1.51505 -0.23789 36 N 5 px Ryd( 3p) 0.00202 1.24945 37 N 5 py Val( 2p) 1.57285 -0.26709 38 N 5 py Ryd( 3p) 0.00130 1.18626 39 N 5 pz Val( 2p) 1.62701 -0.22311 40 N 5 pz Ryd( 3p) 0.00005 0.82008 41 N 5 dxy Ryd( 3d) 0.00033 2.68426 42 N 5 dxz Ryd( 3d) 0.00006 1.95382 43 N 5 dyz Ryd( 3d) 0.00005 1.97359 44 N 5 dx2y2 Ryd( 3d) 0.00021 2.58918 45 N 5 dz2 Ryd( 3d) 0.00040 2.36149 46 N 6 S Cor( 1S) 1.99943 -14.13057 47 N 6 S Val( 2S) 1.38323 -0.58955 48 N 6 S Ryd( 3S) 0.00034 1.59044 49 N 6 S Ryd( 4S) 0.00002 3.78994 50 N 6 px Val( 2p) 1.51505 -0.23789 51 N 6 px Ryd( 3p) 0.00202 1.24945 52 N 6 py Val( 2p) 1.57285 -0.26709 53 N 6 py Ryd( 3p) 0.00130 1.18626 54 N 6 pz Val( 2p) 1.62701 -0.22311 55 N 6 pz Ryd( 3p) 0.00005 0.82008 56 N 6 dxy Ryd( 3d) 0.00033 2.68426 57 N 6 dxz Ryd( 3d) 0.00006 1.95382 58 N 6 dyz Ryd( 3d) 0.00005 1.97359 59 N 6 dx2y2 Ryd( 3d) 0.00021 2.58918 60 N 6 dz2 Ryd( 3d) 0.00040 2.36149 61 B 7 S Cor( 1S) 1.99917 -6.65178 62 B 7 S Val( 2S) 0.62939 0.07008 63 B 7 S Ryd( 3S) 0.00092 0.77037 64 B 7 S Ryd( 4S) 0.00018 3.13996 65 B 7 px Val( 2p) 0.68984 0.19767 66 B 7 px Ryd( 3p) 0.00365 0.57862 67 B 7 py Val( 2p) 0.54927 0.19362 68 B 7 py Ryd( 3p) 0.00445 0.49234 69 B 7 pz Val( 2p) 0.37020 0.01430 70 B 7 pz Ryd( 3p) 0.00048 0.44323 71 B 7 dxy Ryd( 3d) 0.00150 2.20036 72 B 7 dxz Ryd( 3d) 0.00072 1.52601 73 B 7 dyz Ryd( 3d) 0.00102 1.56182 74 B 7 dx2y2 Ryd( 3d) 0.00177 2.08666 75 B 7 dz2 Ryd( 3d) 0.00050 1.90442 76 H 8 S Val( 1S) 1.07582 0.00995 77 H 8 S Ryd( 2S) 0.00025 0.73748 78 H 8 px Ryd( 2p) 0.00032 2.82224 79 H 8 py Ryd( 2p) 0.00011 2.54037 80 H 8 pz Ryd( 2p) 0.00001 2.22595 81 B 9 S Cor( 1S) 1.99917 -6.65178 82 B 9 S Val( 2S) 0.62939 0.07008 83 B 9 S Ryd( 3S) 0.00092 0.77037 84 B 9 S Ryd( 4S) 0.00018 3.13996 85 B 9 px Val( 2p) 0.68984 0.19767 86 B 9 px Ryd( 3p) 0.00365 0.57862 87 B 9 py Val( 2p) 0.54927 0.19362 88 B 9 py Ryd( 3p) 0.00445 0.49234 89 B 9 pz Val( 2p) 0.37020 0.01430 90 B 9 pz Ryd( 3p) 0.00048 0.44323 91 B 9 dxy Ryd( 3d) 0.00150 2.20036 92 B 9 dxz Ryd( 3d) 0.00072 1.52601 93 B 9 dyz Ryd( 3d) 0.00102 1.56182 94 B 9 dx2y2 Ryd( 3d) 0.00177 2.08666 95 B 9 dz2 Ryd( 3d) 0.00050 1.90442 96 H 10 S Val( 1S) 1.07582 0.00995 97 H 10 S Ryd( 2S) 0.00025 0.73748 98 H 10 px Ryd( 2p) 0.00032 2.82224 99 H 10 py Ryd( 2p) 0.00011 2.54037 100 H 10 pz Ryd( 2p) 0.00001 2.22595 101 B 11 S Cor( 1S) 1.99917 -6.65178 102 B 11 S Val( 2S) 0.62939 0.07008 103 B 11 S Ryd( 3S) 0.00092 0.77037 104 B 11 S Ryd( 4S) 0.00018 3.13996 105 B 11 px Val( 2p) 0.47898 0.19159 106 B 11 px Ryd( 3p) 0.00486 0.44920 107 B 11 py Val( 2p) 0.76013 0.19970 108 B 11 py Ryd( 3p) 0.00325 0.62176 109 B 11 pz Val( 2p) 0.37020 0.01430 110 B 11 pz Ryd( 3p) 0.00048 0.44323 111 B 11 dxy Ryd( 3d) 0.00191 2.02981 112 B 11 dxz Ryd( 3d) 0.00117 1.57973 113 B 11 dyz Ryd( 3d) 0.00057 1.50811 114 B 11 dx2y2 Ryd( 3d) 0.00136 2.25721 115 B 11 dz2 Ryd( 3d) 0.00050 1.90442 116 H 12 S Val( 1S) 1.07582 0.00995 117 H 12 S Ryd( 2S) 0.00025 0.73748 118 H 12 px Ryd( 2p) 0.00001 2.39944 119 H 12 py Ryd( 2p) 0.00042 2.96318 120 H 12 pz Ryd( 2p) 0.00001 2.22595 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43193 0.00000 0.56578 0.00229 0.56807 H 2 0.43193 0.00000 0.56578 0.00229 0.56807 H 3 0.43193 0.00000 0.56578 0.00229 0.56807 N 4 -1.10235 1.99943 6.09814 0.00478 8.10235 N 5 -1.10235 1.99943 6.09814 0.00478 8.10235 N 6 -1.10235 1.99943 6.09814 0.00478 8.10235 B 7 0.74693 1.99917 2.23870 0.01520 4.25307 H 8 -0.07651 0.00000 1.07582 0.00069 1.07651 B 9 0.74693 1.99917 2.23870 0.01520 4.25307 H 10 -0.07651 0.00000 1.07582 0.00069 1.07651 B 11 0.74693 1.99917 2.23870 0.01520 4.25307 H 12 -0.07651 0.00000 1.07582 0.00069 1.07651 ======================================================================= * Total * 0.00000 11.99579 29.93532 0.06889 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93532 ( 99.7844% of 30) Natural Minimal Basis 41.93111 ( 99.8360% of 42) Natural Rydberg Basis 0.06889 ( 0.1640% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.57) H 2 1S( 0.57) H 3 1S( 0.57) N 4 [core]2S( 1.38)2p( 4.71) N 5 [core]2S( 1.38)2p( 4.71) N 6 [core]2S( 1.38)2p( 4.71) B 7 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 8 1S( 1.08) B 9 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 10 1S( 1.08) B 11 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 12 1S( 1.08) 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 41.27962 0.72038 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28382 ( 97.613% of 30) ================== ============================ Total Lewis 41.27962 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67713 ( 1.612% of 42) Rydberg non-Lewis 0.04326 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72038 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98494) BD ( 1) H 1 - N 6 ( 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%) 0.8480* N 6 s( 22.81%)p 3.38( 77.17%)d 0.00( 0.03%) -0.0002 0.4774 -0.0113 0.0006 0.7607 0.0113 -0.4392 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 2. (1.98494) BD ( 1) H 2 - N 5 ( 28.08%) 0.5299* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 ( 71.92%) 0.8480* N 5 s( 22.81%)p 3.38( 77.17%)d 0.00( 0.03%) 0.0002 -0.4774 0.0113 -0.0006 0.7607 0.0113 0.4392 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 0.0119 3. (1.98494) BD ( 1) H 3 - N 4 ( 28.08%) 0.5299* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 ( 71.92%) 0.8480* N 4 s( 22.81%)p 3.38( 77.17%)d 0.00( 0.03%) -0.0002 0.4774 -0.0113 0.0006 0.0000 0.0000 0.8783 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 4. (1.98438) BD ( 1) N 4 - B 7 ( 76.47%) 0.8745* N 4 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7071 -0.0001 0.3377 -0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 0.0085 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7260 -0.0213 -0.3932 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0274 0.0206 5. (1.98438) BD ( 1) N 4 - B 9 ( 76.47%) 0.8745* N 4 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7071 -0.0001 -0.3377 0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0044 -0.0085 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7260 -0.0213 0.3932 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0274 -0.0206 6. (1.82088) BD ( 2) N 4 - B 9 ( 88.21%) 0.9392* N 4 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 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0573 0.0220 0.0000 0.0000 7. (1.98438) BD ( 1) N 5 - B 7 ( 76.47%) 0.8745* N 5 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.0610 -0.0137 0.7812 -0.0080 0.0000 0.0000 -0.0010 0.0000 0.0000 -0.0071 -0.0085 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.0225 -0.0359 -0.8254 -0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0449 -0.0206 8. (1.82088) BD ( 2) N 5 - B 7 ( 88.21%) 0.9392* N 5 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 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0096 -0.0606 0.0000 0.0000 9. (1.98438) BD ( 1) N 5 - B 11 ( 76.47%) 0.8745* N 5 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.6460 0.0138 0.4435 0.0078 0.0000 0.0000 0.0067 0.0000 0.0000 -0.0027 0.0085 ( 23.53%) 0.4851* B 11 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.7036 0.0572 -0.4321 0.0084 0.0000 0.0000 0.0417 0.0000 0.0000 -0.0175 0.0206 10. (1.98438) BD ( 1) N 6 - B 9 ( 76.47%) 0.8745* N 6 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0610 0.0137 0.7812 -0.0080 0.0000 0.0000 0.0010 0.0000 0.0000 -0.0071 -0.0085 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.0225 0.0359 -0.8254 -0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0449 -0.0206 11. (1.98438) BD ( 1) N 6 - B 11 ( 76.47%) 0.8745* N 6 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6460 -0.0138 0.4435 0.0078 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0027 0.0085 ( 23.53%) 0.4851* B 11 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7036 -0.0572 -0.4321 0.0084 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 0.0206 12. (1.82088) BD ( 2) N 6 - B 11 ( 88.21%) 0.9392* N 6 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. (1.98670) BD ( 1) B 7 - H 8 ( 45.97%) 0.6780* B 7 s( 37.48%)p 1.67( 62.45%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 -0.6840 0.0233 0.3949 -0.0135 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 ( 54.03%) 0.7350* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 0.0000 14. (1.98670) BD ( 1) B 9 - H 10 ( 45.97%) 0.6780* B 9 s( 37.48%)p 1.67( 62.45%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 0.6840 -0.0233 0.3949 -0.0135 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 ( 54.03%) 0.7350* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 0.0000 15. (1.98670) BD ( 1) B 11 - H 12 ( 45.97%) 0.6780* B 11 s( 37.48%)p 1.67( 62.45%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 0.0000 0.0000 -0.7898 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0098 ( 54.03%) 0.7350* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 0.0000 16. (1.99943) CR ( 1) N 4 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 5 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 6 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 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99917) CR ( 1) B 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (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 22. (0.00102) RY*( 1) H 1 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1035 -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%)p64.95( 98.48%) 26. (0.00102) RY*( 1) H 2 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1035 -0.0598 0.0000 27. (0.00039) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 28. (0.00035) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 29. (0.00001) RY*( 4) H 2 s( 1.52%)p64.95( 98.48%) 30. (0.00102) RY*( 1) H 3 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 0.1195 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 1.0000 0.0000 0.0000 33. (0.00001) RY*( 4) H 3 s( 1.52%)p64.95( 98.48%) 34. (0.00156) RY*( 1) N 4 s( 0.72%)p99.99( 92.48%)d 9.40( 6.79%) 0.0000 -0.0249 0.0792 -0.0185 0.0000 0.0000 0.0039 0.9617 0.0000 0.0000 0.0000 0.0000 0.0000 0.2607 -0.0001 35. (0.00095) RY*( 2) N 4 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0010 0.9952 0.0000 0.0000 0.0000 0.0000 0.0978 0.0000 0.0000 0.0000 0.0000 36. (0.00010) RY*( 3) N 4 s( 81.08%)p 0.00( 0.12%)d 0.23( 18.80%) 0.0000 -0.0044 0.8795 0.1928 0.0000 0.0000 0.0050 0.0341 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3798 -0.2093 37. (0.00009) RY*( 4) N 4 s( 0.00%)p 1.00( 58.03%)d 0.72( 41.97%) 38. (0.00004) RY*( 5) N 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 39. (0.00003) RY*( 6) N 4 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 40. (0.00002) RY*( 7) N 4 s( 99.66%)p 0.00( 0.12%)d 0.00( 0.23%) 41. (0.00000) RY*( 8) N 4 s( 0.00%)p 1.00( 41.96%)d 1.38( 58.04%) 42. (0.00001) RY*( 9) N 4 s( 13.26%)p 0.54( 7.21%)d 6.00( 79.52%) 43. (0.00001) RY*(10) N 4 s( 5.36%)p 0.01( 0.04%)d17.66( 94.60%) 44. (0.00156) RY*( 1) N 5 s( 0.72%)p99.99( 92.48%)d 9.40( 6.79%) 0.0000 -0.0249 0.0792 -0.0185 -0.0034 -0.8328 -0.0020 -0.4808 0.0000 0.0000 -0.2257 0.0000 0.0000 -0.1303 -0.0001 45. (0.00095) RY*( 2) N 5 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 46. (0.00010) RY*( 3) N 5 s( 81.08%)p 0.00( 0.12%)d 0.23( 18.80%) 0.0000 -0.0044 0.8795 0.1928 -0.0044 -0.0295 -0.0025 -0.0170 0.0000 0.0000 0.3289 0.0000 0.0000 0.1899 -0.2093 47. (0.00009) RY*( 4) N 5 s( 0.00%)p 1.00( 58.03%)d 0.72( 41.97%) 48. (0.00004) RY*( 5) N 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00003) RY*( 6) N 5 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 50. (0.00002) RY*( 7) N 5 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 51. (0.00000) RY*( 8) N 5 s( 0.00%)p 1.00( 41.96%)d 1.38( 58.04%) 52. (0.00001) RY*( 9) N 5 s( 13.30%)p 0.54( 7.23%)d 5.97( 79.47%) 53. (0.00001) RY*(10) N 5 s( 5.30%)p 0.01( 0.03%)d17.85( 94.66%) 54. (0.00156) RY*( 1) N 6 s( 0.72%)p99.99( 92.48%)d 9.40( 6.79%) 0.0000 -0.0249 0.0792 -0.0185 0.0034 0.8328 -0.0020 -0.4808 0.0000 0.0000 0.2257 0.0000 0.0000 -0.1303 -0.0001 55. (0.00095) RY*( 2) N 6 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 56. (0.00010) RY*( 3) N 6 s( 81.08%)p 0.00( 0.12%)d 0.23( 18.80%) 0.0000 -0.0044 0.8795 0.1928 0.0044 0.0295 -0.0025 -0.0170 0.0000 0.0000 -0.3289 0.0000 0.0000 0.1899 -0.2093 57. (0.00009) RY*( 4) N 6 s( 0.00%)p 1.00( 58.03%)d 0.72( 41.97%) 58. (0.00004) RY*( 5) N 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 59. (0.00003) RY*( 6) N 6 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 60. (0.00002) RY*( 7) N 6 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 61. (0.00000) RY*( 8) N 6 s( 0.00%)p 1.00( 41.96%)d 1.38( 58.04%) 62. (0.00001) RY*( 9) N 6 s( 13.30%)p 0.54( 7.23%)d 5.97( 79.47%) 63. (0.00001) RY*(10) N 6 s( 5.30%)p 0.01( 0.03%)d17.85( 94.66%) 64. (0.00332) RY*( 1) B 7 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0300 0.0349 0.7743 -0.0201 -0.4471 0.0000 0.0000 -0.3829 0.0000 0.0000 0.2211 -0.0479 65. (0.00272) RY*( 2) B 7 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0409 0.4983 -0.0709 0.8630 0.0000 0.0000 0.0069 0.0000 0.0000 0.0119 0.0000 66. (0.00202) RY*( 3) B 7 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0162 0.0000 0.4913 0.8696 0.0000 0.0000 67. (0.00072) RY*( 4) B 7 s( 86.70%)p 0.03( 3.02%)d 0.12( 10.28%) 0.0000 0.0145 0.9310 0.0054 0.0258 -0.1484 -0.0149 0.0857 0.0000 0.0000 -0.2764 0.0000 0.0000 0.1596 0.0307 68. (0.00042) RY*( 5) B 7 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0288 -0.0092 -0.0499 -0.0160 0.0000 0.0000 0.4991 0.0000 0.0000 0.8644 0.0000 69. (0.00021) RY*( 6) B 7 s( 86.75%)p 0.02( 1.83%)d 0.13( 11.42%) 0.0000 -0.0031 0.1351 0.9215 -0.0067 0.1170 0.0038 -0.0676 0.0000 0.0000 0.2924 0.0000 0.0000 -0.1688 0.0135 70. (0.00012) RY*( 7) B 7 s( 0.00%)p 1.00( 63.39%)d 0.58( 36.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7962 0.0000 0.5330 -0.2864 0.0000 0.0000 71. (0.00000) RY*( 8) B 7 s( 26.28%)p 0.57( 15.00%)d 2.23( 58.72%) 72. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 36.74%)d 1.72( 63.26%) 73. (0.00001) RY*(10) B 7 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 74. (0.00026) RY*( 1) H 8 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0301 0.0174 0.0000 75. (0.00001) RY*( 2) H 8 s( 0.12%)p99.99( 99.88%) 76. (0.00001) RY*( 3) H 8 s( 0.04%)p99.99( 99.96%) 77. (0.00001) RY*( 4) H 8 s( 0.00%)p 1.00(100.00%) 78. (0.00332) RY*( 1) B 9 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0300 -0.0349 -0.7743 -0.0201 -0.4471 0.0000 0.0000 0.3829 0.0000 0.0000 0.2211 -0.0479 79. (0.00272) RY*( 2) B 9 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0409 -0.4983 -0.0709 0.8630 0.0000 0.0000 -0.0069 0.0000 0.0000 0.0119 0.0000 80. (0.00202) RY*( 3) B 9 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0162 0.0000 -0.5074 0.8602 0.0000 0.0000 81. (0.00072) RY*( 4) B 9 s( 86.70%)p 0.03( 3.02%)d 0.12( 10.28%) 0.0000 0.0145 0.9310 0.0054 -0.0258 0.1484 -0.0149 0.0857 0.0000 0.0000 0.2764 0.0000 0.0000 0.1596 0.0307 82. (0.00042) RY*( 5) B 9 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0288 0.0092 -0.0499 -0.0160 0.0000 0.0000 -0.4991 0.0000 0.0000 0.8644 0.0000 83. (0.00021) RY*( 6) B 9 s( 86.75%)p 0.02( 1.83%)d 0.13( 11.42%) 0.0000 -0.0031 0.1351 0.9215 0.0067 -0.1170 0.0038 -0.0676 0.0000 0.0000 -0.2924 0.0000 0.0000 -0.1688 0.0135 84. (0.00012) RY*( 7) B 9 s( 0.00%)p 1.00( 63.39%)d 0.58( 36.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7962 0.0000 -0.5145 -0.3184 0.0000 0.0000 85. (0.00000) RY*( 8) B 9 s( 26.28%)p 0.57( 15.00%)d 2.23( 58.72%) 86. (0.00000) RY*( 9) B 9 s( 0.00%)p 1.00( 36.74%)d 1.72( 63.26%) 87. (0.00001) RY*(10) B 9 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 88. (0.00026) RY*( 1) H 10 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0301 0.0174 0.0000 89. (0.00001) RY*( 2) H 10 s( 0.12%)p99.99( 99.88%) 90. (0.00001) RY*( 3) H 10 s( 0.04%)p99.99( 99.96%) 91. (0.00001) RY*( 4) H 10 s( 0.00%)p 1.00(100.00%) 92. (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 -0.4422 -0.0479 93. (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 0.0137 0.0000 0.0000 0.0000 0.0000 94. (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 95. (0.00072) RY*( 4) B 11 s( 86.70%)p 0.03( 3.02%)d 0.12( 10.28%) 0.0000 0.0145 0.9310 0.0054 0.0000 0.0000 0.0298 -0.1713 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3191 0.0307 96. (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 -0.0576 -0.0185 0.0000 0.0000 0.0000 0.0000 0.9982 0.0000 0.0000 0.0000 0.0000 97. (0.00021) RY*( 6) B 11 s( 86.75%)p 0.02( 1.83%)d 0.13( 11.42%) 0.0000 -0.0031 0.1351 0.9215 0.0000 0.0000 -0.0077 0.1351 0.0000 0.0000 0.0000 0.0000 0.0000 0.3376 0.0135 98. (0.00012) RY*( 7) B 11 s( 0.00%)p 1.00( 63.39%)d 0.58( 36.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7962 0.0000 -0.0185 0.6048 0.0000 0.0000 99. (0.00000) RY*( 8) B 11 s( 0.00%)p 1.00( 36.74%)d 1.72( 63.26%) 100. (0.00000) RY*( 9) B 11 s( 26.29%)p 0.57( 14.96%)d 2.23( 58.75%) 101. (0.00001) RY*(10) B 11 s( 0.18%)p 1.47( 0.26%)d99.99( 99.56%) 102. (0.00026) RY*( 1) H 12 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 -0.0348 0.0000 103. (0.00001) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 104. (0.00001) RY*( 3) H 12 s( 0.16%)p99.99( 99.84%) 105. (0.00001) RY*( 4) H 12 s( 0.00%)p 1.00(100.00%) 106. (0.01235) BD*( 1) H 1 - N 6 ( 71.92%) 0.8480* 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 6 s( 22.81%)p 3.38( 77.17%)d 0.00( 0.03%) -0.0002 0.4774 -0.0113 0.0006 0.7607 0.0113 -0.4392 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 107. (0.01235) BD*( 1) H 2 - N 5 ( 71.92%) 0.8480* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 ( 28.08%) -0.5299* N 5 s( 22.81%)p 3.38( 77.17%)d 0.00( 0.03%) 0.0002 -0.4774 0.0113 -0.0006 0.7607 0.0113 0.4392 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 0.0119 108. (0.01235) BD*( 1) H 3 - N 4 ( 71.92%) 0.8480* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 ( 28.08%) -0.5299* N 4 s( 22.81%)p 3.38( 77.17%)d 0.00( 0.03%) -0.0002 0.4774 -0.0113 0.0006 0.0000 0.0000 0.8783 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 109. (0.01539) BD*( 1) N 4 - B 7 ( 23.53%) 0.4851* N 4 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.7071 0.0001 -0.3377 0.0159 0.0000 0.0000 0.0057 0.0000 0.0000 0.0044 -0.0085 ( 76.47%) -0.8745* B 7 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.7260 0.0213 0.3932 0.0538 0.0000 0.0000 0.0360 0.0000 0.0000 0.0274 -0.0206 110. (0.01539) BD*( 1) N 4 - B 9 ( 23.53%) 0.4851* N 4 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.7071 0.0001 0.3377 -0.0159 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0044 0.0085 ( 76.47%) -0.8745* B 9 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.7260 0.0213 -0.3932 -0.0538 0.0000 0.0000 0.0360 0.0000 0.0000 -0.0274 0.0206 111. (0.17644) BD*( 2) N 4 - B 9 ( 11.79%) 0.3433* N 4 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 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 0.0573 -0.0220 0.0000 0.0000 112. (0.01539) BD*( 1) N 5 - B 7 ( 23.53%) 0.4851* N 5 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.0610 0.0137 -0.7812 0.0080 0.0000 0.0000 0.0010 0.0000 0.0000 0.0071 0.0085 ( 76.47%) -0.8745* B 7 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.0225 0.0359 0.8254 0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 0.0449 0.0206 113. (0.17644) BD*( 2) N 5 - B 7 ( 11.79%) 0.3433* N 5 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 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 -0.0096 0.0606 0.0000 0.0000 114. (0.01539) BD*( 1) N 5 - B 11 ( 23.53%) 0.4851* N 5 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6460 -0.0138 -0.4435 -0.0078 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0027 -0.0085 ( 76.47%) -0.8745* B 11 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7036 -0.0572 0.4321 -0.0084 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -0.0206 115. (0.01539) BD*( 1) N 6 - B 9 ( 23.53%) 0.4851* N 6 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.0610 -0.0137 -0.7812 0.0080 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0071 0.0085 ( 76.47%) -0.8745* B 9 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0225 -0.0359 0.8254 0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0449 0.0206 116. (0.01539) BD*( 1) N 6 - B 11 ( 23.53%) 0.4851* N 6 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.6460 0.0138 -0.4435 -0.0078 0.0000 0.0000 0.0067 0.0000 0.0000 0.0027 -0.0085 ( 76.47%) -0.8745* B 11 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.7036 0.0572 0.4321 -0.0084 0.0000 0.0000 0.0417 0.0000 0.0000 0.0175 -0.0206 117. (0.17644) BD*( 2) N 6 - B 11 ( 11.79%) 0.3433* N 6 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. (0.00614) BD*( 1) B 7 - H 8 ( 54.03%) 0.7350* B 7 s( 37.48%)p 1.67( 62.45%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 -0.6840 0.0233 0.3949 -0.0135 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 ( 45.97%) -0.6780* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 0.0000 119. (0.00614) BD*( 1) B 9 - H 10 ( 54.03%) 0.7350* B 9 s( 37.48%)p 1.67( 62.45%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 0.6840 -0.0233 0.3949 -0.0135 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 ( 45.97%) -0.6780* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 0.0000 120. (0.00614) BD*( 1) B 11 - H 12 ( 54.03%) 0.7350* B 11 s( 37.48%)p 1.67( 62.45%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 0.0000 0.0000 -0.7898 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0098 ( 45.97%) -0.6780* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 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 ======================================================================================== 4. BD ( 1) N 4 - B 7 90.0 208.5 90.0 204.5 4.1 90.0 30.9 2.3 5. BD ( 1) N 4 - B 9 90.0 331.5 90.0 335.5 4.1 90.0 149.1 2.3 6. BD ( 2) N 4 - B 9 90.0 331.5 0.0 0.0 90.0 0.0 0.0 90.0 7. BD ( 1) N 5 - B 7 90.0 91.5 90.0 95.5 4.1 90.0 269.1 2.3 8. BD ( 2) N 5 - B 7 90.0 91.5 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) N 5 - B 11 90.0 328.5 90.0 324.5 4.1 90.0 150.9 2.3 10. BD ( 1) N 6 - B 9 90.0 88.5 90.0 84.5 4.1 90.0 270.9 2.3 11. BD ( 1) N 6 - B 11 90.0 211.5 90.0 215.5 4.1 90.0 29.1 2.3 12. BD ( 2) N 6 - B 11 90.0 211.5 0.0 0.0 90.0 0.0 0.0 90.0 111. BD*( 2) N 4 - B 9 90.0 331.5 0.0 0.0 90.0 0.0 0.0 90.0 113. BD*( 2) N 5 - B 7 90.0 91.5 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) N 6 - B 11 90.0 211.5 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 6 / 78. RY*( 1) B 9 0.90 1.53 0.033 1. BD ( 1) H 1 - N 6 / 92. RY*( 1) B 11 0.90 1.53 0.033 1. BD ( 1) H 1 - N 6 /110. BD*( 1) N 4 - B 9 1.83 1.12 0.040 1. BD ( 1) H 1 - N 6 /114. BD*( 1) N 5 - B 11 1.83 1.12 0.040 1. BD ( 1) H 1 - N 6 /115. BD*( 1) N 6 - B 9 1.12 1.12 0.032 1. BD ( 1) H 1 - N 6 /116. BD*( 1) N 6 - B 11 1.12 1.12 0.032 2. BD ( 1) H 2 - N 5 / 64. RY*( 1) B 7 0.90 1.53 0.033 2. BD ( 1) H 2 - N 5 / 92. RY*( 1) B 11 0.90 1.53 0.033 2. BD ( 1) H 2 - N 5 /109. BD*( 1) N 4 - B 7 1.83 1.12 0.040 2. BD ( 1) H 2 - N 5 /112. BD*( 1) N 5 - B 7 1.12 1.12 0.032 2. BD ( 1) H 2 - N 5 /114. BD*( 1) N 5 - B 11 1.12 1.12 0.032 2. BD ( 1) H 2 - N 5 /116. BD*( 1) N 6 - B 11 1.83 1.12 0.040 3. BD ( 1) H 3 - N 4 / 64. RY*( 1) B 7 0.90 1.53 0.033 3. BD ( 1) H 3 - N 4 / 78. RY*( 1) B 9 0.90 1.53 0.033 3. BD ( 1) H 3 - N 4 /109. BD*( 1) N 4 - B 7 1.12 1.12 0.032 3. BD ( 1) H 3 - N 4 /110. BD*( 1) N 4 - B 9 1.12 1.12 0.032 3. BD ( 1) H 3 - N 4 /112. BD*( 1) N 5 - B 7 1.83 1.12 0.040 3. BD ( 1) H 3 - N 4 /115. BD*( 1) N 6 - B 9 1.83 1.12 0.040 4. BD ( 1) N 4 - B 7 / 79. RY*( 2) B 9 1.29 1.12 0.034 4. BD ( 1) N 4 - B 7 /107. BD*( 1) H 2 - N 5 1.89 1.18 0.042 4. BD ( 1) N 4 - B 7 /108. BD*( 1) H 3 - N 4 1.65 1.18 0.039 4. BD ( 1) N 4 - B 7 /110. BD*( 1) N 4 - B 9 5.01 1.19 0.069 4. BD ( 1) N 4 - B 7 /115. BD*( 1) N 6 - B 9 0.64 1.19 0.025 4. BD ( 1) N 4 - B 7 /119. BD*( 1) B 9 - H 10 1.52 1.20 0.038 5. BD ( 1) N 4 - B 9 / 65. RY*( 2) B 7 1.29 1.12 0.034 5. BD ( 1) N 4 - B 9 /106. BD*( 1) H 1 - N 6 1.89 1.18 0.042 5. BD ( 1) N 4 - B 9 /108. BD*( 1) H 3 - N 4 1.65 1.18 0.039 5. BD ( 1) N 4 - B 9 /109. BD*( 1) N 4 - B 7 5.01 1.19 0.069 5. BD ( 1) N 4 - B 9 /112. BD*( 1) N 5 - B 7 0.64 1.19 0.025 5. BD ( 1) N 4 - B 9 /118. BD*( 1) B 7 - H 8 1.52 1.20 0.038 6. BD ( 2) N 4 - B 9 / 31. RY*( 2) H 3 0.74 2.54 0.040 6. BD ( 2) N 4 - B 9 / 66. RY*( 3) B 7 0.95 1.85 0.039 6. BD ( 2) N 4 - B 9 / 70. RY*( 7) B 7 1.18 1.08 0.033 6. BD ( 2) N 4 - B 9 /111. BD*( 2) N 4 - B 9 0.72 0.33 0.014 6. BD ( 2) N 4 - B 9 /113. BD*( 2) N 5 - B 7 37.57 0.33 0.100 7. BD ( 1) N 5 - B 7 / 93. RY*( 2) B 11 1.29 1.12 0.034 7. BD ( 1) N 5 - B 7 /107. BD*( 1) H 2 - N 5 1.65 1.18 0.039 7. BD ( 1) N 5 - B 7 /108. BD*( 1) H 3 - N 4 1.89 1.18 0.042 7. BD ( 1) N 5 - B 7 /114. BD*( 1) N 5 - B 11 5.01 1.19 0.069 7. BD ( 1) N 5 - B 7 /116. BD*( 1) N 6 - B 11 0.64 1.19 0.025 7. BD ( 1) N 5 - B 7 /120. BD*( 1) B 11 - H 12 1.52 1.20 0.038 8. BD ( 2) N 5 - B 7 / 27. RY*( 2) H 2 0.74 2.54 0.040 8. BD ( 2) N 5 - B 7 / 94. RY*( 3) B 11 0.95 1.85 0.039 8. BD ( 2) N 5 - B 7 / 98. RY*( 7) B 11 1.18 1.08 0.033 8. BD ( 2) N 5 - B 7 /113. BD*( 2) N 5 - B 7 0.72 0.33 0.014 8. BD ( 2) N 5 - B 7 /117. BD*( 2) N 6 - B 11 37.57 0.33 0.100 9. BD ( 1) N 5 - B 11 / 65. RY*( 2) B 7 1.29 1.12 0.034 9. BD ( 1) N 5 - B 11 /106. BD*( 1) H 1 - N 6 1.89 1.18 0.042 9. BD ( 1) N 5 - B 11 /107. BD*( 1) H 2 - N 5 1.65 1.18 0.039 9. BD ( 1) N 5 - B 11 /109. BD*( 1) N 4 - B 7 0.64 1.19 0.025 9. BD ( 1) N 5 - B 11 /112. BD*( 1) N 5 - B 7 5.01 1.19 0.069 9. BD ( 1) N 5 - B 11 /118. BD*( 1) B 7 - H 8 1.52 1.20 0.038 10. BD ( 1) N 6 - B 9 / 93. RY*( 2) B 11 1.29 1.12 0.034 10. BD ( 1) N 6 - B 9 /106. BD*( 1) H 1 - N 6 1.65 1.18 0.039 10. BD ( 1) N 6 - B 9 /108. BD*( 1) H 3 - N 4 1.89 1.18 0.042 10. BD ( 1) N 6 - B 9 /114. BD*( 1) N 5 - B 11 0.64 1.19 0.025 10. BD ( 1) N 6 - B 9 /116. BD*( 1) N 6 - B 11 5.01 1.19 0.069 10. BD ( 1) N 6 - B 9 /120. BD*( 1) B 11 - H 12 1.52 1.20 0.038 11. BD ( 1) N 6 - B 11 / 79. RY*( 2) B 9 1.29 1.12 0.034 11. BD ( 1) N 6 - B 11 /106. BD*( 1) H 1 - N 6 1.65 1.18 0.039 11. BD ( 1) N 6 - B 11 /107. BD*( 1) H 2 - N 5 1.89 1.18 0.042 11. BD ( 1) N 6 - B 11 /110. BD*( 1) N 4 - B 9 0.64 1.19 0.025 11. BD ( 1) N 6 - B 11 /115. BD*( 1) N 6 - B 9 5.01 1.19 0.069 11. BD ( 1) N 6 - B 11 /119. BD*( 1) B 9 - H 10 1.52 1.20 0.038 12. BD ( 2) N 6 - B 11 / 23. RY*( 2) H 1 0.74 2.54 0.040 12. BD ( 2) N 6 - B 11 / 80. RY*( 3) B 9 0.95 1.85 0.039 12. BD ( 2) N 6 - B 11 / 84. RY*( 7) B 9 1.18 1.08 0.033 12. BD ( 2) N 6 - B 11 /111. BD*( 2) N 4 - B 9 37.57 0.33 0.100 12. BD ( 2) N 6 - B 11 /117. BD*( 2) N 6 - B 11 0.72 0.33 0.014 13. BD ( 1) B 7 - H 8 / 34. RY*( 1) N 4 0.70 1.88 0.032 13. BD ( 1) B 7 - H 8 / 44. RY*( 1) N 5 0.70 1.88 0.032 13. BD ( 1) B 7 - H 8 /110. BD*( 1) N 4 - B 9 3.38 0.91 0.050 13. BD ( 1) B 7 - H 8 /114. BD*( 1) N 5 - B 11 3.38 0.91 0.050 14. BD ( 1) B 9 - H 10 / 34. RY*( 1) N 4 0.70 1.88 0.032 14. BD ( 1) B 9 - H 10 / 54. RY*( 1) N 6 0.70 1.88 0.032 14. BD ( 1) B 9 - H 10 /109. BD*( 1) N 4 - B 7 3.38 0.91 0.050 14. BD ( 1) B 9 - H 10 /116. BD*( 1) N 6 - B 11 3.38 0.91 0.050 15. BD ( 1) B 11 - H 12 / 44. RY*( 1) N 5 0.70 1.88 0.032 15. BD ( 1) B 11 - H 12 / 54. RY*( 1) N 6 0.70 1.88 0.032 15. BD ( 1) B 11 - H 12 /112. BD*( 1) N 5 - B 7 3.38 0.91 0.050 15. BD ( 1) B 11 - H 12 /115. BD*( 1) N 6 - B 9 3.38 0.91 0.050 16. CR ( 1) N 4 / 65. RY*( 2) B 7 1.82 14.56 0.145 16. CR ( 1) N 4 / 79. RY*( 2) B 9 1.82 14.56 0.145 16. CR ( 1) N 4 /109. BD*( 1) N 4 - B 7 0.75 14.64 0.094 16. CR ( 1) N 4 /110. BD*( 1) N 4 - B 9 0.75 14.64 0.094 17. CR ( 1) N 5 / 65. RY*( 2) B 7 1.82 14.56 0.145 17. CR ( 1) N 5 / 93. RY*( 2) B 11 1.82 14.56 0.145 17. CR ( 1) N 5 /112. BD*( 1) N 5 - B 7 0.75 14.64 0.094 17. CR ( 1) N 5 /114. BD*( 1) N 5 - B 11 0.75 14.64 0.094 18. CR ( 1) N 6 / 79. RY*( 2) B 9 1.82 14.56 0.145 18. CR ( 1) N 6 / 93. RY*( 2) B 11 1.82 14.56 0.145 18. CR ( 1) N 6 /115. BD*( 1) N 6 - B 9 0.75 14.64 0.094 18. CR ( 1) N 6 /116. BD*( 1) N 6 - B 11 0.75 14.64 0.094 19. CR ( 1) B 7 /107. BD*( 1) H 2 - N 5 0.94 7.14 0.074 19. CR ( 1) B 7 /108. BD*( 1) H 3 - N 4 0.94 7.14 0.074 19. CR ( 1) B 7 /110. BD*( 1) N 4 - B 9 2.03 7.16 0.108 19. CR ( 1) B 7 /114. BD*( 1) N 5 - B 11 2.03 7.16 0.108 20. CR ( 1) B 9 /106. BD*( 1) H 1 - N 6 0.94 7.14 0.074 20. CR ( 1) B 9 /108. BD*( 1) H 3 - N 4 0.94 7.14 0.074 20. CR ( 1) B 9 /109. BD*( 1) N 4 - B 7 2.03 7.16 0.108 20. CR ( 1) B 9 /116. BD*( 1) N 6 - B 11 2.03 7.16 0.108 21. CR ( 1) B 11 /106. BD*( 1) H 1 - N 6 0.94 7.14 0.074 21. CR ( 1) B 11 /107. BD*( 1) H 2 - N 5 0.94 7.14 0.074 21. CR ( 1) B 11 /112. BD*( 1) N 5 - B 7 2.03 7.16 0.108 21. CR ( 1) B 11 /115. BD*( 1) N 6 - B 9 2.03 7.16 0.108 111. BD*( 2) N 4 - B 9 / 80. RY*( 3) B 9 0.52 1.51 0.084 111. BD*( 2) N 4 - B 9 / 84. RY*( 7) B 9 1.61 0.75 0.104 113. BD*( 2) N 5 - B 7 / 66. RY*( 3) B 7 0.52 1.51 0.084 113. BD*( 2) N 5 - B 7 / 70. RY*( 7) B 7 1.61 0.75 0.104 117. BD*( 2) N 6 - B 11 / 94. RY*( 3) B 11 0.52 1.51 0.084 117. BD*( 2) N 6 - B 11 / 98. RY*( 7) B 11 1.61 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) H 1 - N 6 1.98494 -0.61470 110(v),114(v),115(g),116(g) 78(v),92(v) 2. BD ( 1) H 2 - N 5 1.98494 -0.61470 109(v),116(v),112(g),114(g) 64(v),92(v) 3. BD ( 1) H 3 - N 4 1.98494 -0.61470 112(v),115(v),109(g),110(g) 64(v),78(v) 4. BD ( 1) N 4 - B 7 1.98438 -0.68878 110(g),107(v),108(g),119(v) 79(v),115(v) 5. BD ( 1) N 4 - B 9 1.98438 -0.68878 109(g),106(v),108(g),118(v) 65(v),112(v) 6. BD ( 2) N 4 - B 9 1.82088 -0.27139 113(v),70(v),66(v),31(v) 111(g) 7. BD ( 1) N 5 - B 7 1.98438 -0.68878 114(g),108(v),107(g),120(v) 93(v),116(v) 8. BD ( 2) N 5 - B 7 1.82088 -0.27139 117(v),98(v),94(v),27(v) 113(g) 9. BD ( 1) N 5 - B 11 1.98438 -0.68878 112(g),106(v),107(g),118(v) 65(v),109(v) 10. BD ( 1) N 6 - B 9 1.98438 -0.68878 116(g),108(v),106(g),120(v) 93(v),114(v) 11. BD ( 1) N 6 - B 11 1.98438 -0.68878 115(g),107(v),106(g),119(v) 79(v),110(v) 12. BD ( 2) N 6 - B 11 1.82088 -0.27139 111(v),84(v),80(v),23(v) 117(g) 13. BD ( 1) B 7 - H 8 1.98670 -0.40394 110(v),114(v),34(v),44(v) 14. BD ( 1) B 9 - H 10 1.98670 -0.40394 109(v),116(v),34(v),54(v) 15. BD ( 1) B 11 - H 12 1.98670 -0.40394 112(v),115(v),44(v),54(v) 16. CR ( 1) N 4 1.99943 -14.13090 65(v),79(v),109(g),110(g) 17. CR ( 1) N 5 1.99943 -14.13090 65(v),93(v),112(g),114(g) 18. CR ( 1) N 6 1.99943 -14.13090 79(v),93(v),115(g),116(g) 19. CR ( 1) B 7 1.99917 -6.65241 110(v),114(v),107(v),108(v) 20. CR ( 1) B 9 1.99917 -6.65241 109(v),116(v),106(v),108(v) 21. CR ( 1) B 11 1.99917 -6.65241 112(v),115(v),106(v),107(v) 22. RY*( 1) H 1 0.00102 0.69920 23. RY*( 2) H 1 0.00039 2.26809 24. RY*( 3) H 1 0.00035 2.51079 25. RY*( 4) H 1 0.00001 3.01239 26. RY*( 1) H 2 0.00102 0.69920 27. RY*( 2) H 2 0.00039 2.26809 28. RY*( 3) H 2 0.00035 2.51079 29. RY*( 4) H 2 0.00001 3.01239 30. RY*( 1) H 3 0.00102 0.69920 31. RY*( 2) H 3 0.00039 2.26809 32. RY*( 3) H 3 0.00035 2.51079 33. RY*( 4) H 3 0.00001 3.01239 34. RY*( 1) N 4 0.00156 1.47229 35. RY*( 2) N 4 0.00095 1.19051 36. RY*( 3) N 4 0.00010 2.12732 37. RY*( 4) N 4 0.00009 1.25351 38. RY*( 5) N 4 0.00004 1.98343 39. RY*( 6) N 4 0.00003 2.50500 40. RY*( 7) N 4 0.00002 3.43858 41. RY*( 8) N 4 0.00000 1.51045 42. RY*( 9) N 4 0.00001 2.49543 43. RY*( 10) N 4 0.00001 2.22034 44. RY*( 1) N 5 0.00156 1.47229 45. RY*( 2) N 5 0.00095 1.19051 46. RY*( 3) N 5 0.00010 2.12732 47. RY*( 4) N 5 0.00009 1.25351 48. RY*( 5) N 5 0.00004 1.98343 49. RY*( 6) N 5 0.00003 2.50500 50. RY*( 7) N 5 0.00002 3.44209 51. RY*( 8) N 5 0.00000 1.51045 52. RY*( 9) N 5 0.00001 2.49068 53. RY*( 10) N 5 0.00001 2.22157 54. RY*( 1) N 6 0.00156 1.47229 55. RY*( 2) N 6 0.00095 1.19051 56. RY*( 3) N 6 0.00010 2.12732 57. RY*( 4) N 6 0.00009 1.25351 58. RY*( 5) N 6 0.00004 1.98343 59. RY*( 6) N 6 0.00003 2.50500 60. RY*( 7) N 6 0.00002 3.44209 61. RY*( 8) N 6 0.00000 1.51045 62. RY*( 9) N 6 0.00001 2.49068 63. RY*( 10) N 6 0.00001 2.22157 64. RY*( 1) B 7 0.00332 0.91848 65. RY*( 2) B 7 0.00272 0.42624 66. RY*( 3) B 7 0.00202 1.57572 67. RY*( 4) B 7 0.00072 0.92338 68. RY*( 5) B 7 0.00042 2.00906 69. RY*( 6) B 7 0.00021 2.78017 70. RY*( 7) B 7 0.00012 0.80908 71. RY*( 8) B 7 0.00000 2.16587 72. RY*( 9) B 7 0.00000 1.14568 73. RY*( 10) B 7 0.00001 1.89152 74. RY*( 1) H 8 0.00026 0.73513 75. RY*( 2) H 8 0.00001 2.82207 76. RY*( 3) H 8 0.00001 2.54020 77. RY*( 4) H 8 0.00001 2.22595 78. RY*( 1) B 9 0.00332 0.91848 79. RY*( 2) B 9 0.00272 0.42624 80. RY*( 3) B 9 0.00202 1.57572 81. RY*( 4) B 9 0.00072 0.92338 82. RY*( 5) B 9 0.00042 2.00906 83. RY*( 6) B 9 0.00021 2.78017 84. RY*( 7) B 9 0.00012 0.80908 85. RY*( 8) B 9 0.00000 2.16587 86. RY*( 9) B 9 0.00000 1.14568 87. RY*( 10) B 9 0.00001 1.89152 88. RY*( 1) H 10 0.00026 0.73513 89. RY*( 2) H 10 0.00001 2.82207 90. RY*( 3) H 10 0.00001 2.54020 91. RY*( 4) H 10 0.00001 2.22595 92. RY*( 1) B 11 0.00332 0.91848 93. RY*( 2) B 11 0.00272 0.42624 94. RY*( 3) B 11 0.00202 1.57572 95. RY*( 4) B 11 0.00072 0.92338 96. RY*( 5) B 11 0.00042 2.00906 97. RY*( 6) B 11 0.00021 2.78017 98. RY*( 7) B 11 0.00012 0.80908 99. RY*( 8) B 11 0.00000 1.14568 100. RY*( 9) B 11 0.00000 2.16822 101. RY*( 10) B 11 0.00001 1.88917 102. RY*( 1) H 12 0.00026 0.73513 103. RY*( 2) H 12 0.00001 2.39944 104. RY*( 3) H 12 0.00001 2.96283 105. RY*( 4) H 12 0.00001 2.22595 106. BD*( 1) H 1 - N 6 0.01235 0.49129 107. BD*( 1) H 2 - N 5 0.01235 0.49129 108. BD*( 1) H 3 - N 4 0.01235 0.49129 109. BD*( 1) N 4 - B 7 0.01539 0.50538 110. BD*( 1) N 4 - B 9 0.01539 0.50538 111. BD*( 2) N 4 - B 9 0.17644 0.06326 117(v),113(v),84(g),80(g) 112. BD*( 1) N 5 - B 7 0.01539 0.50538 113. BD*( 2) N 5 - B 7 0.17644 0.06326 117(v),111(v),70(g),66(g) 114. BD*( 1) N 5 - B 11 0.01539 0.50538 115. BD*( 1) N 6 - B 9 0.01539 0.50538 116. BD*( 1) N 6 - B 11 0.01539 0.50538 117. BD*( 2) N 6 - B 11 0.17644 0.06326 113(v),111(v),98(g),94(g) 118. BD*( 1) B 7 - H 8 0.00614 0.50962 119. BD*( 1) B 9 - H 10 0.00614 0.50962 120. BD*( 1) B 11 - H 12 0.00614 0.50962 ------------------------------- Total Lewis 41.27962 ( 98.2848%) Valence non-Lewis 0.67713 ( 1.6122%) Rydberg non-Lewis 0.04326 ( 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 --- -14.7128 -14.3883 -11.0106 -0.0164 -0.0114 0.0318 Low frequencies --- 289.0449 289.0465 404.2274 Diagonal vibrational polarizability: 7.3581101 7.3571439 14.1608216 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 -- 289.0443 289.0459 404.2274 Red. masses -- 2.9302 2.9302 1.9284 Frc consts -- 0.1442 0.1442 0.1856 IR Inten -- 0.0000 0.0000 23.8038 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.07 0.00 0.00 0.26 0.00 0.00 -0.16 2 1 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 -0.16 3 1 0.00 0.00 0.26 0.00 0.00 -0.07 0.00 0.00 -0.16 4 7 0.00 0.00 0.24 0.00 0.00 -0.06 0.00 0.00 0.13 5 7 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 0.13 6 7 0.00 0.00 -0.06 0.00 0.00 0.24 0.00 0.00 0.13 7 5 0.00 0.00 -0.06 0.00 0.00 0.22 0.00 0.00 -0.10 8 1 0.00 0.00 -0.18 0.00 0.00 0.67 0.00 0.00 -0.53 9 5 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 -0.10 10 1 0.00 0.00 -0.49 0.00 0.00 -0.49 0.00 0.00 -0.53 11 5 0.00 0.00 0.22 0.00 0.00 -0.06 0.00 0.00 -0.10 12 1 0.00 0.00 0.67 0.00 0.00 -0.18 0.00 0.00 -0.53 4 5 6 E' E' E" Frequencies -- 524.9344 524.9353 709.4290 Red. masses -- 6.4536 6.4536 1.1573 Frc consts -- 1.0478 1.0478 0.3432 IR Inten -- 0.6301 0.6309 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.20 0.00 0.32 -0.13 0.00 0.00 0.00 0.77 2 1 0.16 0.24 0.00 0.28 0.02 0.00 0.00 0.00 -0.57 3 1 0.05 0.35 0.00 0.17 -0.09 0.00 0.00 0.00 -0.21 4 7 -0.05 0.35 0.00 -0.17 -0.09 0.00 0.00 0.00 0.02 5 7 0.29 0.02 0.00 0.16 0.24 0.00 0.00 0.00 0.05 6 7 -0.17 -0.10 0.00 0.28 -0.22 0.00 0.00 0.00 -0.07 7 5 0.14 0.06 0.00 -0.28 0.20 0.00 0.00 0.00 0.05 8 1 -0.04 -0.26 0.00 -0.33 0.12 0.00 0.00 0.00 -0.13 9 5 -0.27 -0.05 0.00 -0.17 -0.21 0.00 0.00 0.00 -0.04 10 1 -0.13 -0.28 0.00 -0.31 0.03 0.00 0.00 0.00 0.09 11 5 0.03 -0.35 0.00 0.13 0.09 0.00 0.00 0.00 -0.01 12 1 -0.07 -0.34 0.00 -0.24 0.09 0.00 0.00 0.00 0.03 7 8 9 E" A2" A1' Frequencies -- 709.4684 731.5098 864.5614 Red. masses -- 1.1573 1.2621 7.4082 Frc consts -- 0.3432 0.3979 3.2625 IR Inten -- 0.0000 59.9453 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 -0.57 0.00 0.00 0.56 -0.36 -0.21 0.00 3 1 0.00 0.00 0.77 0.00 0.00 0.56 0.00 0.41 0.00 4 7 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.41 0.00 5 7 0.00 0.00 0.05 0.00 0.00 0.02 -0.35 -0.20 0.00 6 7 0.00 0.00 0.02 0.00 0.00 0.02 0.35 -0.20 0.00 7 5 0.00 0.00 -0.01 0.00 0.00 -0.09 -0.01 0.00 0.00 8 1 0.00 0.00 0.03 0.00 0.00 0.08 -0.02 0.01 0.00 9 5 0.00 0.00 -0.04 0.00 0.00 -0.09 0.01 0.00 0.00 10 1 0.00 0.00 0.09 0.00 0.00 0.08 0.02 0.01 0.00 11 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 -0.01 0.00 12 1 0.00 0.00 -0.13 0.00 0.00 0.08 0.00 -0.02 0.00 10 11 12 E" E" A2" Frequencies -- 927.8673 927.8678 937.1354 Red. masses -- 1.4786 1.4786 1.4539 Frc consts -- 0.7500 0.7500 0.7523 IR Inten -- 0.0000 0.0000 235.8046 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 0.13 0.00 0.00 -0.13 0.00 0.00 -0.28 3 1 0.00 0.00 0.05 0.00 0.00 0.18 0.00 0.00 -0.28 4 7 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 0.06 5 7 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.06 6 7 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 0.06 7 5 0.00 0.00 0.16 0.00 0.00 0.04 0.00 0.00 -0.10 8 1 0.00 0.00 -0.75 0.00 0.00 -0.20 0.00 0.00 0.49 9 5 0.00 0.00 -0.12 0.00 0.00 0.12 0.00 0.00 -0.10 10 1 0.00 0.00 0.55 0.00 0.00 -0.55 0.00 0.00 0.49 11 5 0.00 0.00 -0.04 0.00 0.00 -0.16 0.00 0.00 -0.10 12 1 0.00 0.00 0.20 0.00 0.00 0.75 0.00 0.00 0.49 13 14 15 ?A ?A ?A Frequencies -- 944.6614 944.6665 944.9723 Red. masses -- 1.6467 1.6467 5.7218 Frc consts -- 0.8658 0.8658 3.0104 IR Inten -- 0.0042 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 -0.17 0.16 0.00 -0.06 0.23 0.00 0.01 0.01 0.00 3 1 0.08 -0.09 0.00 -0.31 -0.02 0.00 0.00 -0.01 0.00 4 7 0.01 -0.09 0.00 -0.05 -0.02 0.00 0.00 0.01 0.00 5 7 -0.07 0.00 0.00 0.04 0.06 0.00 -0.01 0.00 0.00 6 7 0.04 0.03 0.00 0.07 -0.05 0.00 0.01 0.00 0.00 7 5 0.08 0.08 0.00 0.09 -0.09 0.00 0.35 -0.20 0.00 8 1 0.37 0.57 0.00 0.02 -0.22 0.00 0.37 -0.21 0.00 9 5 -0.12 0.02 0.00 0.04 0.11 0.00 -0.34 -0.20 0.00 10 1 -0.33 0.38 0.00 -0.16 0.48 0.00 -0.37 -0.20 0.00 11 5 0.03 -0.13 0.00 -0.11 -0.04 0.00 0.00 0.39 0.00 12 1 0.18 -0.13 0.00 -0.68 -0.04 0.00 -0.01 0.42 0.00 16 17 18 A2' E' E' Frequencies -- 1052.2033 1080.9644 1080.9703 Red. masses -- 1.0306 1.2598 1.2597 Frc consts -- 0.6723 0.8673 0.8673 IR Inten -- 0.0000 0.1978 0.1982 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 0.15 -0.26 0.00 0.20 -0.39 0.00 -0.24 0.36 0.00 3 1 -0.30 0.00 0.00 0.60 0.01 0.00 0.16 -0.04 0.00 4 7 -0.02 0.00 0.00 0.09 0.01 0.00 0.02 -0.03 0.00 5 7 0.01 -0.02 0.00 0.01 -0.07 0.00 -0.06 0.05 0.00 6 7 0.01 0.02 0.00 -0.02 0.04 0.00 0.05 0.08 0.00 7 5 0.00 -0.01 0.00 -0.05 0.02 0.00 0.00 -0.03 0.00 8 1 0.25 0.43 0.00 -0.11 -0.09 0.00 -0.24 -0.44 0.00 9 5 0.00 0.01 0.00 -0.04 0.00 0.00 -0.02 -0.03 0.00 10 1 0.25 -0.43 0.00 -0.22 0.30 0.00 0.15 -0.34 0.00 11 5 0.01 0.00 0.00 -0.02 0.01 0.00 -0.01 -0.05 0.00 12 1 -0.49 0.00 0.00 -0.50 0.01 0.00 -0.13 -0.05 0.00 19 20 21 A2' A2' E' Frequencies -- 1245.6214 1314.3447 1400.3403 Red. masses -- 4.3260 1.4700 1.9478 Frc consts -- 3.9546 1.4962 2.2504 IR Inten -- 0.0000 0.0000 10.9912 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 -0.19 0.33 0.00 -0.26 0.44 0.00 -0.27 0.34 0.00 3 1 0.38 0.00 0.00 0.51 0.00 0.00 -0.59 0.02 0.00 4 7 0.15 0.00 0.00 -0.11 0.00 0.00 0.07 0.02 0.00 5 7 -0.07 0.13 0.00 0.05 -0.09 0.00 -0.02 -0.07 0.00 6 7 -0.07 -0.13 0.00 0.05 0.09 0.00 -0.06 0.06 0.00 7 5 -0.14 -0.25 0.00 0.01 0.01 0.00 -0.04 0.08 0.00 8 1 0.14 0.25 0.00 0.12 0.21 0.00 -0.15 -0.05 0.00 9 5 -0.14 0.25 0.00 0.01 -0.01 0.00 0.03 -0.15 0.00 10 1 0.14 -0.25 0.00 0.12 -0.21 0.00 -0.23 0.25 0.00 11 5 0.29 0.00 0.00 -0.01 0.00 0.00 0.20 0.02 0.00 12 1 -0.28 0.00 0.00 -0.24 0.00 0.00 -0.45 0.03 0.00 22 23 24 E' E' E' Frequencies -- 1400.3579 1492.5322 1492.5336 Red. masses -- 1.9478 4.2274 4.2272 Frc consts -- 2.2505 5.5484 5.5481 IR Inten -- 10.9774 493.8691 493.9015 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 0.16 -0.41 0.00 0.27 -0.34 0.00 -0.16 0.40 0.00 3 1 -0.16 -0.09 0.00 -0.16 0.09 0.00 -0.59 -0.02 0.00 4 7 0.02 -0.08 0.00 0.07 0.09 0.00 0.27 -0.02 0.00 5 7 -0.08 0.02 0.00 -0.04 0.21 0.00 0.16 -0.14 0.00 6 7 0.05 0.05 0.00 0.12 0.25 0.00 0.11 0.02 0.00 7 5 0.12 0.16 0.00 -0.09 -0.24 0.00 -0.18 0.02 0.00 8 1 -0.20 -0.40 0.00 0.16 0.18 0.00 -0.13 0.15 0.00 9 5 -0.12 0.10 0.00 -0.01 -0.22 0.00 -0.20 0.10 0.00 10 1 0.10 -0.32 0.00 -0.21 0.08 0.00 -0.03 -0.22 0.00 11 5 0.05 -0.07 0.00 -0.07 -0.17 0.00 -0.26 0.04 0.00 12 1 -0.12 -0.10 0.00 0.06 -0.19 0.00 0.24 0.05 0.00 25 26 27 E' E' A1' Frequencies -- 2640.6318 2640.6337 2650.5488 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5139 4.5139 4.5571 IR Inten -- 283.5078 283.4410 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 -0.01 0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 3 1 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 5 -0.06 0.04 0.00 -0.02 0.01 0.00 0.05 -0.03 0.00 8 1 0.68 -0.39 0.00 0.18 -0.10 0.00 -0.50 0.29 0.00 9 5 -0.05 -0.03 0.00 0.05 0.03 0.00 -0.05 -0.03 0.00 10 1 0.50 0.29 0.00 -0.50 -0.29 0.00 0.50 0.29 0.00 11 5 0.00 0.02 0.00 0.00 0.08 0.00 0.00 0.06 0.00 12 1 0.00 -0.21 0.00 0.00 -0.78 0.00 0.00 -0.57 0.00 28 29 30 A1' E' E' Frequencies -- 3640.7218 3642.5479 3642.5489 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4093 8.4124 8.4124 IR Inten -- 0.0000 39.5490 39.5379 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 -0.50 -0.29 0.00 0.50 0.29 0.00 0.50 0.29 0.00 3 1 0.00 0.58 0.00 0.00 -0.21 0.00 0.00 0.79 0.00 4 7 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 5 7 0.04 0.02 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 6 7 -0.04 0.02 0.00 -0.05 0.03 0.00 0.01 -0.01 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 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 1 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 7 and mass 14.00307 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 5 and mass 11.00931 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 5 and mass 11.00931 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 -- 342.49775 342.49775 684.99550 X -0.31527 0.94900 0.00000 Y 0.94900 0.31527 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.25289 0.25289 0.12644 Rotational constants (GHZ): 5.26935 5.26935 2.63468 Zero-point vibrational energy 245783.7 (Joules/Mol) 58.74372 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.87 415.87 581.59 755.26 755.26 (Kelvin) 1020.71 1020.77 1052.48 1243.91 1334.99 1334.99 1348.33 1359.16 1359.16 1359.60 1513.88 1555.26 1555.27 1792.17 1891.05 2014.77 2014.80 2147.42 2147.42 3799.28 3799.28 3813.54 5238.18 5240.81 5240.81 Zero-point correction= 0.093614 (Hartree/Particle) Thermal correction to Energy= 0.098827 Thermal correction to Enthalpy= 0.099771 Thermal correction to Gibbs Free Energy= 0.067178 Sum of electronic and zero-point Energies= -242.590968 Sum of electronic and thermal Energies= -242.585755 Sum of electronic and thermal Enthalpies= -242.584811 Sum of electronic and thermal Free Energies= -242.617404 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.015 20.449 68.598 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.328 Vibrational 60.237 14.487 7.177 Vibration 1 0.686 1.694 1.480 Vibration 2 0.686 1.694 1.480 Vibration 3 0.769 1.461 0.947 Vibration 4 0.880 1.195 0.599 Vibration 5 0.880 1.195 0.599 Q Log10(Q) Ln(Q) Total Bot 0.125984D-30 -30.899683 -71.149150 Total V=0 0.144447D+13 12.159709 27.998764 Vib (Bot) 0.259574D-42 -42.585738 -98.057287 Vib (Bot) 1 0.661950D+00 -0.179175 -0.412565 Vib (Bot) 2 0.661946D+00 -0.179178 -0.412572 Vib (Bot) 3 0.439562D+00 -0.356980 -0.821976 Vib (Bot) 4 0.306100D+00 -0.514137 -1.183844 Vib (Bot) 5 0.306099D+00 -0.514138 -1.183846 Vib (V=0) 0.297614D+01 0.473653 1.090627 Vib (V=0) 1 0.132956D+01 0.123710 0.284852 Vib (V=0) 2 0.132956D+01 0.123708 0.284849 Vib (V=0) 3 0.116574D+01 0.066603 0.153359 Vib (V=0) 4 0.108626D+01 0.035933 0.082738 Vib (V=0) 5 0.108626D+01 0.035932 0.082737 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169121D+05 4.228197 9.735783 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000041751 0.000024105 0.000000000 2 1 0.000041751 0.000024105 0.000000000 3 1 0.000000000 -0.000048210 0.000000000 4 7 0.000000000 0.000284191 0.000000000 5 7 -0.000246116 -0.000142095 0.000000000 6 7 0.000246116 -0.000142095 0.000000000 7 5 0.000194676 -0.000112396 0.000000000 8 1 -0.000045447 0.000026239 0.000000000 9 5 -0.000194676 -0.000112396 0.000000000 10 1 0.000045447 0.000026239 0.000000000 11 5 0.000000000 0.000224792 0.000000000 12 1 0.000000000 -0.000052477 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284191 RMS 0.000106604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00859 0.00859 0.01377 0.02648 0.03932 Eigenvalues --- 0.03932 0.04352 0.04712 0.04713 0.05462 Eigenvalues --- 0.05462 0.08138 0.08138 0.13846 0.16555 Eigenvalues --- 0.16555 0.17014 0.17471 0.22359 0.32872 Eigenvalues --- 0.32873 0.60007 0.60008 0.71545 0.74254 Eigenvalues --- 0.99834 0.99834 1.15104 1.15105 1.15338 Angle between quadratic step and forces= 42.52 degrees. ClnCor: largest displacement from symmetrization is 1.59D-08 for atom 10. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.93D-16 for atom 8. 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 3.95872 -0.00004 0.00000 0.00036 0.00036 3.95908 Y1 -2.28557 0.00002 0.00000 -0.00021 -0.00021 -2.28577 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -3.95872 0.00004 0.00000 -0.00036 -0.00036 -3.95908 Y2 -2.28557 0.00002 0.00000 -0.00021 -0.00021 -2.28577 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 4.57113 -0.00005 0.00000 0.00042 0.00042 4.57155 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 2.66292 0.00028 0.00000 0.00057 0.00057 2.66349 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -2.30616 -0.00025 0.00000 -0.00049 -0.00049 -2.30665 Y5 -1.33146 -0.00014 0.00000 -0.00028 -0.00028 -1.33175 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 2.30616 0.00025 0.00000 0.00049 0.00049 2.30665 Y6 -1.33146 -0.00014 0.00000 -0.00028 -0.00028 -1.33175 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -2.37468 0.00019 0.00000 0.00038 0.00038 -2.37429 Y7 1.37102 -0.00011 0.00000 -0.00022 -0.00022 1.37080 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -4.33036 -0.00005 0.00000 0.00015 0.00015 -4.33021 Y8 2.50013 0.00003 0.00000 -0.00009 -0.00009 2.50005 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 2.37468 -0.00019 0.00000 -0.00038 -0.00038 2.37429 Y9 1.37102 -0.00011 0.00000 -0.00022 -0.00022 1.37080 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 4.33036 0.00005 0.00000 -0.00015 -0.00015 4.33021 Y10 2.50013 0.00003 0.00000 -0.00009 -0.00009 2.50005 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 -2.74204 0.00022 0.00000 0.00044 0.00044 -2.74160 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y12 -5.00026 -0.00005 0.00000 0.00017 0.00017 -5.00009 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.000567 0.001800 YES RMS Displacement 0.000246 0.001200 YES Predicted change in Energy=-3.474180D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-107|Freq|RB3LYP|6-31G(d,p)|B3H6N3|MMO116|04 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |Borazine frequency||0,1|H,2.0948619292,-1.2094691226,0.|H,-2.09486192 92,-1.2094691226,0.|H,0.,2.4189381737,0.|N,0.,1.409159,0.|N,-1.2203675 126,-0.7045795357,0.|N,1.2203675126,-0.7045795357,0.|B,-1.2566251047,0 .7255128187,0.|H,-2.2915259441,1.3230130969,0.|B,1.2566251047,0.725512 8187,0.|H,2.2915259441,1.3230130969,0.|B,0.,-1.4510257087,0.|H,0.,-2.6 460262651,0.||Version=EM64W-G09RevD.01|State=1-A1'|HF=-242.6845816|RMS D=5.034e-009|RMSF=1.066e-004|ZeroPoint=0.0936141|Thermal=0.0988269|Dip ole=0.,0.,0.|DipoleDeriv=0.1407002,0.0238602,0.,0.0238165,0.1682247,0. ,0.,0.,0.2573402,0.1407002,-0.0238602,0.,-0.0238165,0.1682247,0.,0.,0. ,0.2573402,0.1819922,0.0000106,0.,-0.0000113,0.126942,0.,0.,0.,0.25735 65,-1.3278577,0.,0.,0.,-0.6483876,0.,0.,0.,-0.4850895,-0.8182253,0.294 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00014210,0.,-0.00024612,0.00014210,0.,-0.00019468,0.00011240,0.,0.0000 4545,-0.00002624,0.,0.00019468,0.00011240,0.,-0.00004545,-0.00002624,0 .,0.,-0.00022479,0.,0.,0.00005248,0.|||@ AND THIS OUR LIFE, EXEMPT FROM PUBLIC HAUNT, FINDS TONGUES IN TREES, BOOKS IN THE RUNNING BROOKS, SERMONS IN STONES, AND GOOD IN EVERYTHING. I WOULD NOT CHANGE IT. -- W. SHAKESPEARE AS YOU LIKE IT, ACT II, SCENE 1. Job cpu time: 0 days 0 hours 7 minutes 26.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 04 15:18:59 2018.