Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5524. 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 18-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\hz6415\Desktop\2ndyear lab\Borazine\HAOYUAN_BORAZINE_O 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 Frequency3 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H H 1 B1 H 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 1 B5 2 A4 3 D3 0 N 4 B6 3 A5 2 D4 0 N 7 B7 4 A6 3 D5 0 N 7 B8 4 A7 3 D6 0 B 8 B9 7 A8 4 D7 0 B 9 B10 7 A9 10 D8 0 B 9 B11 7 A10 4 D9 0 Variables: B1 2.54016 B2 2.54016 B3 2.54016 B4 2.54016 B5 2.54016 B6 1.00974 B7 2.4413 B8 2.4413 B9 1.43067 B10 1.43067 B11 1.43067 A1 128.86451 A2 111.13549 A3 128.86451 A4 111.13549 A5 64.43226 A6 150. A7 150. A8 31.43861 A9 91.43861 A10 31.43861 D1 0. D2 0. D3 0. D4 0. D5 -180. D6 0. D7 0. D8 0. D9 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.5402 calculate D2E/DX2 analytically ! ! B2 2.5402 calculate D2E/DX2 analytically ! ! B3 2.5402 calculate D2E/DX2 analytically ! ! B4 2.5402 calculate D2E/DX2 analytically ! ! B5 2.5402 calculate D2E/DX2 analytically ! ! B6 1.0097 calculate D2E/DX2 analytically ! ! B7 2.4413 calculate D2E/DX2 analytically ! ! B8 2.4413 calculate D2E/DX2 analytically ! ! B9 1.4307 calculate D2E/DX2 analytically ! ! B10 1.4307 calculate D2E/DX2 analytically ! ! B11 1.4307 calculate D2E/DX2 analytically ! ! A1 128.8645 calculate D2E/DX2 analytically ! ! A2 111.1355 calculate D2E/DX2 analytically ! ! A3 128.8645 calculate D2E/DX2 analytically ! ! A4 111.1355 calculate D2E/DX2 analytically ! ! A5 64.4323 calculate D2E/DX2 analytically ! ! A6 150.0 calculate D2E/DX2 analytically ! ! A7 150.0 calculate D2E/DX2 analytically ! ! A8 31.4386 calculate D2E/DX2 analytically ! ! A9 91.4386 calculate D2E/DX2 analytically ! ! A10 31.4386 calculate D2E/DX2 analytically ! ! D1 0.0 calculate D2E/DX2 analytically ! ! D2 0.0 calculate D2E/DX2 analytically ! ! D3 0.0 calculate D2E/DX2 analytically ! ! D4 0.0 calculate D2E/DX2 analytically ! ! D5 -180.0 calculate D2E/DX2 analytically ! ! D6 0.0 calculate D2E/DX2 analytically ! ! D7 0.0 calculate D2E/DX2 analytically ! ! D8 0.0 calculate D2E/DX2 analytically ! ! D9 0.0 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ 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 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.540157 3 1 0 1.977847 0.000000 4.134056 4 1 0 4.177687 0.000000 2.863978 5 1 0 4.569121 0.000000 0.354162 6 1 0 2.369281 0.000000 -0.915916 7 7 0 3.344859 0.000000 2.293040 8 7 0 2.291248 0.000000 0.090803 9 7 0 0.910861 0.000000 2.104375 10 5 0 3.491198 0.000000 0.869871 11 5 0 0.985578 0.000000 0.675655 12 5 0 2.070192 0.000000 2.942693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540157 0.000000 3 H 4.582827 2.540157 0.000000 4 H 5.065120 4.190218 2.540157 0.000000 5 H 4.582827 5.065120 4.582827 2.540157 0.000000 6 H 2.540157 4.190218 5.065120 4.190218 2.540157 7 N 4.055381 3.353975 2.293047 1.009739 2.293047 8 N 2.293047 3.353975 4.055381 3.353975 2.293047 9 N 2.293047 1.009739 2.293047 3.353975 4.055381 10 B 3.597935 3.870183 3.597935 2.108965 1.194936 11 B 1.194936 2.108965 3.597935 3.870183 3.597935 12 B 3.597935 2.108965 1.194936 2.108965 3.597935 6 7 8 9 10 6 H 0.000000 7 N 3.353975 0.000000 8 N 1.009739 2.441299 0.000000 9 N 3.353975 2.441299 2.441299 0.000000 10 B 2.108965 1.430673 1.430673 2.860445 0.000000 11 B 2.108965 2.860445 1.430673 1.430673 2.513136 12 B 3.870183 1.430673 2.860445 1.430673 2.513136 11 12 11 B 0.000000 12 B 2.513136 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 0.000000 -2.645896 0.000000 2 1 0 2.095109 -1.209612 0.000000 3 1 0 2.291413 1.322948 0.000000 4 1 0 0.000000 2.419224 0.000000 5 1 0 -2.291413 1.322948 0.000000 6 1 0 -2.095109 -1.209612 0.000000 7 7 0 0.000000 1.409485 0.000000 8 7 0 -1.220650 -0.704742 0.000000 9 7 0 1.220650 -0.704742 0.000000 10 5 0 -1.256568 0.725480 0.000000 11 5 0 0.000000 -1.450960 0.000000 12 5 0 1.256568 0.725480 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684085 5.2684085 2.6342042 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 197.7428786946 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) = -242.684587956 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 3.45D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.39D-14 6.67D-09 XBig12= 5.80D+00 6.87D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 1.86D-01 8.93D-02. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 2.34D-03 9.41D-03. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 2.46D-05 8.62D-04. 15 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 1.26D-07 5.02D-05. 11 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 4.35D-10 4.22D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 5.82D-13 1.25D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 104 with 15 vectors. Isotropic polarizability for W= 0.000000 50.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55131 Alpha occ. eigenvalues -- -0.52454 -0.52454 -0.43400 -0.43400 -0.43197 Alpha occ. eigenvalues -- -0.38649 -0.36130 -0.31995 -0.31995 -0.27590 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08953 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12497 0.16904 0.19643 0.19643 0.24253 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28705 0.34561 0.34561 Alpha virt. eigenvalues -- 0.42109 0.45498 0.45498 0.47913 0.47913 Alpha virt. eigenvalues -- 0.50085 0.55304 0.55304 0.63677 0.67010 Alpha virt. eigenvalues -- 0.76392 0.76392 0.79019 0.79019 0.83803 Alpha virt. eigenvalues -- 0.83803 0.87427 0.88028 0.88503 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07219 1.07219 1.09347 Alpha virt. eigenvalues -- 1.11086 1.12903 1.20958 1.20958 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30855 1.30855 1.31037 1.42169 Alpha virt. eigenvalues -- 1.42169 1.49852 1.66268 1.74471 1.74471 Alpha virt. eigenvalues -- 1.80265 1.80265 1.84795 1.84795 1.91398 Alpha virt. eigenvalues -- 1.93278 1.93278 1.98912 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29922 2.32516 2.33070 2.33070 2.34731 Alpha virt. eigenvalues -- 2.34731 2.35657 2.37693 2.37693 2.44112 Alpha virt. eigenvalues -- 2.47244 2.49616 2.49616 2.59836 2.59836 Alpha virt. eigenvalues -- 2.71119 2.71119 2.73526 2.90052 2.90052 Alpha virt. eigenvalues -- 2.90130 3.11327 3.14821 3.14821 3.15237 Alpha virt. eigenvalues -- 3.44218 3.44218 3.56574 3.62913 3.62913 Alpha virt. eigenvalues -- 4.02031 4.16619 4.16619 4.31307 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A1')--O (A1')--O (E')--O Eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74680 -6.74679 1 1 H 1S 0.00000 -0.00001 0.00001 -0.00061 0.00000 2 2S 0.00000 0.00000 0.00006 0.00411 0.00000 3 3PX 0.00001 0.00000 0.00000 0.00000 -0.00009 4 3PY 0.00000 0.00001 -0.00002 -0.00002 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.00015 -0.00009 0.00014 -0.00023 -0.00002 7 2S 0.00027 0.00016 -0.00033 0.00026 -0.00040 8 3PX -0.00007 -0.00004 0.00003 -0.00021 0.00004 9 3PY 0.00004 0.00002 -0.00002 0.00012 -0.00034 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.00001 0.00000 0.00001 -0.00061 0.00051 12 2S 0.00000 0.00000 0.00006 0.00411 0.00031 13 3PX -0.00001 0.00001 0.00002 0.00001 0.00010 14 3PY -0.00001 0.00000 0.00001 0.00001 0.00011 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 0.00017 0.00014 -0.00023 0.00000 17 2S 0.00000 -0.00031 -0.00033 0.00026 0.00000 18 3PX 0.00001 0.00000 0.00000 0.00000 -0.00056 19 3PY 0.00000 0.00009 0.00004 -0.00024 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00001 0.00000 0.00001 -0.00061 -0.00051 22 2S 0.00000 0.00000 0.00006 0.00411 -0.00031 23 3PX -0.00001 -0.00001 -0.00002 -0.00001 0.00010 24 3PY 0.00001 0.00000 0.00001 0.00001 -0.00011 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00015 -0.00009 0.00014 -0.00023 0.00002 27 2S -0.00027 0.00016 -0.00033 0.00026 0.00040 28 3PX -0.00007 0.00004 -0.00003 0.00021 0.00004 29 3PY -0.00004 0.00002 -0.00002 0.00012 0.00034 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 N 1S 0.00000 0.81044 0.57308 -0.00007 0.00000 32 2S 0.00000 0.02840 0.02017 0.00097 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 -0.00027 34 2PY 0.00000 0.00038 0.00025 -0.00038 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 0.00368 0.00246 -0.00857 0.00000 37 3PX 0.00003 0.00000 0.00000 0.00000 0.00317 38 3PY 0.00000 -0.00011 0.00010 0.00492 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.00705 -0.00501 0.00042 0.00000 41 4YY 0.00000 -0.00681 -0.00491 0.00006 0.00000 42 4ZZ 0.00000 -0.00693 -0.00486 0.00066 0.00000 43 4XY -0.00003 0.00000 0.00000 0.00000 0.00035 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.70187 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-0.00857 -0.00102 67 3PX 0.00009 0.00004 0.00009 0.00426 0.00020 68 3PY -0.00004 -0.00005 -0.00005 -0.00246 0.00171 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00594 0.00345 -0.00493 0.00015 0.00049 71 4YY 0.00607 0.00347 -0.00499 0.00033 0.00013 72 4ZZ 0.00600 0.00346 -0.00486 0.00066 -0.00004 73 4XY 0.00010 0.00007 -0.00005 0.00018 -0.00002 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 10 B 1S 0.00000 0.00000 0.00001 0.57325 0.70198 77 2S 0.00010 0.00006 0.00022 0.03277 0.03997 78 2PX 0.00001 0.00028 0.00025 0.00139 0.00105 79 2PY -0.00028 0.00032 -0.00015 -0.00080 -0.00054 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00041 -0.00024 -0.00054 -0.00460 -0.00844 82 3PX -0.00002 -0.00022 -0.00007 0.00490 -0.00198 83 3PY 0.00022 -0.00023 0.00004 -0.00283 0.00169 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00002 0.00019 0.00011 -0.00456 -0.00672 86 4YY 0.00021 -0.00008 0.00021 -0.00478 -0.00603 87 4ZZ 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-0.00919 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 0.00000 0.00001 0.00001 0.00000 107 2S 0.00000 -0.00037 -0.00061 -0.00077 0.00000 108 2PX 0.00000 -0.00008 -0.00007 0.00016 0.00000 109 2PY 0.00001 -0.00130 -0.00190 -0.00180 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00021 111 3S 0.00001 0.00026 -0.00087 -0.00244 0.00000 112 3PX 0.00002 0.00178 0.00021 0.00261 0.00000 113 3PY 0.00013 -0.00027 -0.00261 -0.00210 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00067 115 4XX 0.00000 0.00003 0.00003 0.00004 0.00000 116 4YY 0.00000 -0.00003 -0.00002 0.00012 0.00000 117 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 118 4XY 0.00000 0.00013 0.00017 0.00036 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 96 97 98 99 100 96 3S 0.07624 97 3PX 0.00000 0.01934 98 3PY 0.00000 0.00000 0.02425 99 3PZ 0.00000 0.00000 0.00000 0.03348 100 4XX -0.00100 0.00000 0.00000 0.00000 0.00280 101 4YY 0.00355 0.00000 0.00000 0.00000 -0.00065 102 4ZZ -0.00307 0.00000 0.00000 0.00000 -0.00021 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00001 0.00005 0.00010 0.00000 0.00000 107 2S 0.00026 -0.00103 0.00254 0.00000 -0.00006 108 2PX -0.00079 0.00000 -0.00034 0.00000 0.00000 109 2PY -0.00253 -0.00556 0.00402 0.00000 -0.00022 110 2PZ 0.00000 0.00000 0.00000 0.00067 0.00000 111 3S 0.00338 -0.00016 0.00044 0.00000 -0.00027 112 3PX 0.00030 -0.00055 -0.00110 0.00000 0.00013 113 3PY -0.00002 -0.00304 0.00002 0.00000 -0.00029 114 3PZ 0.00000 0.00000 0.00000 0.00097 0.00000 115 4XX 0.00013 0.00021 -0.00042 0.00000 0.00000 116 4YY -0.00021 -0.00044 0.00053 0.00000 0.00000 117 4ZZ 0.00003 0.00006 -0.00013 0.00000 0.00000 118 4XY 0.00015 0.00001 0.00006 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00027 0.00000 101 102 103 104 105 101 4YY 0.00281 102 4ZZ 0.00007 0.00100 103 4XY 0.00000 0.00000 0.00440 104 4XZ 0.00000 0.00000 0.00000 0.00171 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00066 106 12 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00016 0.00001 0.00003 0.00000 0.00000 108 2PX 0.00007 0.00000 0.00005 0.00000 0.00000 109 2PY 0.00059 0.00002 0.00021 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00005 0.00004 111 3S 0.00035 0.00003 -0.00001 0.00000 0.00000 112 3PX -0.00022 -0.00010 0.00004 0.00000 0.00000 113 3PY 0.00035 0.00003 -0.00005 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00015 0.00009 115 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00003 0.00000 0.00004 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00001 0.00000 0.00003 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 106 107 108 109 110 106 12 B 1S 2.04689 107 2S -0.00228 0.20678 108 2PX 0.00000 0.00000 0.31593 109 2PY 0.00000 0.00000 0.00000 0.30493 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.10987 111 3S -0.01752 0.09220 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.02844 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.03429 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.03778 115 4XX -0.00187 0.00239 0.00000 0.00000 0.00000 116 4YY -0.00187 0.00344 0.00000 0.00000 0.00000 117 4ZZ -0.00121 -0.00919 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3S 0.07624 112 3PX 0.00000 0.02302 113 3PY 0.00000 0.00000 0.02057 114 3PZ 0.00000 0.00000 0.00000 0.03348 115 4XX 0.00241 0.00000 0.00000 0.00000 0.00350 116 4YY 0.00014 0.00000 0.00000 0.00000 -0.00088 117 4ZZ -0.00307 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4YY 0.00350 117 4ZZ -0.00014 0.00100 118 4XY 0.00000 0.00000 0.00347 119 4XZ 0.00000 0.00000 0.00000 0.00092 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00145 Gross orbital populations: 1 1 1 H 1S 0.52875 2 2S 0.55189 3 3PX 0.00042 4 3PY 0.00513 5 3PZ 0.00052 6 2 H 1S 0.52087 7 2S 0.20148 8 3PX 0.01221 9 3PY 0.00807 10 3PZ 0.00700 11 3 H 1S 0.52875 12 2S 0.55189 13 3PX 0.00395 14 3PY 0.00160 15 3PZ 0.00052 16 4 H 1S 0.52087 17 2S 0.20148 18 3PX 0.00600 19 3PY 0.01428 20 3PZ 0.00700 21 5 H 1S 0.52875 22 2S 0.55189 23 3PX 0.00395 24 3PY 0.00160 25 3PZ 0.00052 26 6 H 1S 0.52087 27 2S 0.20148 28 3PX 0.01221 29 3PY 0.00807 30 3PZ 0.00700 31 7 N 1S 1.99164 32 2S 0.77182 33 2PX 0.88743 34 2PY 0.80676 35 2PZ 0.86380 36 3S 0.79861 37 3PX 0.33532 38 3PY 0.35000 39 3PZ 0.68628 40 4XX -0.00295 41 4YY -0.00371 42 4ZZ -0.01870 43 4XY 0.00303 44 4XZ 0.00113 45 4YZ 0.00056 46 8 N 1S 1.99164 47 2S 0.77182 48 2PX 0.82693 49 2PY 0.86727 50 2PZ 0.86380 51 3S 0.79861 52 3PX 0.34633 53 3PY 0.33899 54 3PZ 0.68628 55 4XX -0.00543 56 4YY -0.00504 57 4ZZ -0.01870 58 4XY 0.00683 59 4XZ 0.00070 60 4YZ 0.00099 61 9 N 1S 1.99164 62 2S 0.77182 63 2PX 0.82693 64 2PY 0.86727 65 2PZ 0.86380 66 3S 0.79861 67 3PX 0.34633 68 3PY 0.33899 69 3PZ 0.68628 70 4XX -0.00543 71 4YY -0.00504 72 4ZZ -0.01870 73 4XY 0.00683 74 4XZ 0.00070 75 4YZ 0.00099 76 10 B 1S 1.99177 77 2S 0.54678 78 2PX 0.63447 79 2PY 0.61130 80 2PZ 0.25163 81 3S 0.24550 82 3PX 0.09916 83 3PY 0.05926 84 3PZ 0.16727 85 4XX 0.02597 86 4YY 0.02927 87 4ZZ -0.02133 88 4XY 0.02978 89 4XZ 0.00820 90 4YZ 0.01361 91 11 B 1S 1.99177 92 2S 0.54678 93 2PX 0.59972 94 2PY 0.64605 95 2PZ 0.25163 96 3S 0.24550 97 3PX 0.03932 98 3PY 0.11910 99 3PZ 0.16727 100 4XX 0.02927 101 4YY 0.02267 102 4ZZ -0.02133 103 4XY 0.03307 104 4XZ 0.01631 105 4YZ 0.00549 106 12 B 1S 1.99177 107 2S 0.54678 108 2PX 0.63447 109 2PY 0.61130 110 2PZ 0.25163 111 3S 0.24550 112 3PX 0.09916 113 3PY 0.05926 114 3PZ 0.16727 115 4XX 0.02597 116 4YY 0.02927 117 4ZZ -0.02133 118 4XY 0.02978 119 4XZ 0.00820 120 4YZ 0.01361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779574 -0.003444 -0.000098 0.000008 -0.000098 -0.003444 2 H -0.003444 0.455296 -0.003444 -0.000107 0.000008 -0.000107 3 H -0.000098 -0.003444 0.779574 -0.003444 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003444 0.455296 -0.003444 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003444 0.779574 -0.003444 6 H -0.003444 -0.000107 0.000008 -0.000107 -0.003444 0.455296 7 N -0.000062 0.002242 -0.037324 0.356187 -0.037324 0.002242 8 N -0.037324 0.002242 -0.000062 0.002242 -0.037324 0.356187 9 N -0.037324 0.356187 -0.037324 0.002242 -0.000062 0.002242 10 B 0.002906 0.000832 0.002906 -0.030043 0.383121 -0.030043 11 B 0.383121 -0.030043 0.002906 0.000832 0.002906 -0.030043 12 B 0.002906 -0.030043 0.383121 -0.030043 0.002906 0.000832 7 8 9 10 11 12 1 H -0.000062 -0.037324 -0.037324 0.002906 0.383121 0.002906 2 H 0.002242 0.002242 0.356187 0.000832 -0.030043 -0.030043 3 H -0.037324 -0.000062 -0.037324 0.002906 0.002906 0.383121 4 H 0.356187 0.002242 0.002242 -0.030043 0.000832 -0.030043 5 H -0.037324 -0.037324 -0.000062 0.383121 0.002906 0.002906 6 H 0.002242 0.356187 0.002242 -0.030043 -0.030043 0.000832 7 N 6.335046 -0.026657 -0.026657 0.460179 -0.017035 0.460179 8 N -0.026657 6.335046 -0.026657 0.460179 0.460179 -0.017035 9 N -0.026657 -0.026657 6.335046 -0.017035 0.460179 0.460179 10 B 0.460179 0.460179 -0.017035 3.477674 -0.009015 -0.009015 11 B -0.017035 0.460179 0.460179 -0.009015 3.477674 -0.009015 12 B 0.460179 -0.017035 0.460179 -0.009015 -0.009015 3.477674 Mulliken charges: 1 1 H -0.086720 2 H 0.250383 3 H -0.086720 4 H 0.250383 5 H -0.086720 6 H 0.250383 7 N -0.471017 8 N -0.471017 9 N -0.471017 10 B 0.307354 11 B 0.307354 12 B 0.307354 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220634 8 N -0.220634 9 N -0.220634 10 B 0.220634 11 B 0.220634 12 B 0.220634 APT charges: 1 1 H -0.206388 2 H 0.188861 3 H -0.206394 4 H 0.188869 5 H -0.206394 6 H 0.188861 7 N -0.820473 8 N -0.820427 9 N -0.820427 10 B 0.837946 11 B 0.837939 12 B 0.837946 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 7 N -0.631604 8 N -0.631566 9 N -0.631566 10 B 0.631552 11 B 0.631551 12 B 0.631552 Electronic spatial extent (au): = 476.2632 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2434 YY= -33.2434 ZZ= -36.8215 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1927 YY= 1.1927 ZZ= -2.3854 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3917 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3917 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8719 YYYY= -303.8719 ZZZZ= -36.6052 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2906 XXZZ= -61.7555 YYZZ= -61.7555 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977428786946D+02 E-N=-9.594881026415D+02 KE= 2.403796232540D+02 Symmetry A1 KE= 1.512549840161D+02 Symmetry A2 KE= 2.950903404364D+00 Symmetry B1 KE= 8.093659995267D+01 Symmetry B2 KE= 5.237135880921D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -14.315463 21.954831 2 (E')--O -14.315463 21.954831 3 (A1')--O -14.315460 21.954764 4 (A1')--O -6.746799 10.796650 5 (E')--O -6.746791 10.794926 6 (E')--O -6.746791 10.794926 7 (A1')--O -0.888510 1.824984 8 (E')--O -0.835121 1.979202 9 (E')--O -0.835121 1.979202 10 (A1')--O -0.551313 1.276495 11 (E')--O -0.524545 1.473062 12 (E')--O -0.524545 1.473062 13 (E')--O -0.434001 1.481270 14 (E')--O -0.434001 1.481270 15 (A2')--O -0.431974 1.596567 16 (A1')--O -0.386486 0.902867 17 (A2")--O -0.361298 1.143116 18 (E')--O -0.319945 1.188442 19 (E')--O -0.319945 1.188442 20 (E")--O -0.275902 1.475452 21 (E")--O -0.275902 1.475452 22 (E")--V 0.024220 1.052961 23 (E")--V 0.024220 1.052961 24 (A1')--V 0.089532 1.039980 25 (E')--V 0.118244 1.085614 26 (E')--V 0.118244 1.085614 27 (A2")--V 0.124973 1.392562 28 (A1')--V 0.169039 1.091997 29 (E')--V 0.196430 1.111778 30 (E')--V 0.196430 1.111778 31 (A2')--V 0.242528 0.752743 32 (E')--V 0.271828 1.069790 33 (E')--V 0.271828 1.069790 34 (A1')--V 0.287051 1.027220 35 (E')--V 0.345614 1.607856 36 (E')--V 0.345614 1.607856 37 (A2")--V 0.421091 1.588653 38 (E')--V 0.454976 1.253649 39 (E')--V 0.454976 1.253649 40 (E")--V 0.479129 1.517010 41 (E")--V 0.479129 1.517010 42 (A1')--V 0.500846 1.391362 43 (E')--V 0.553036 2.133034 44 (E')--V 0.553036 2.133034 45 (A1')--V 0.636766 3.007555 46 (A2')--V 0.670100 2.913792 47 (E')--V 0.763919 2.073307 48 (E')--V 0.763919 2.073307 49 (E")--V 0.790193 2.857754 50 (E")--V 0.790193 2.857754 51 (E')--V 0.838026 2.552384 52 (E')--V 0.838026 2.552384 53 (A1')--V 0.874267 1.928248 54 (A2")--V 0.880279 2.876408 55 (A1')--V 0.885028 2.845376 56 (E')--V 0.889115 2.602063 57 (E')--V 0.889115 2.602063 58 (A2')--V 1.020901 2.261564 59 (E')--V 1.072194 2.407028 60 (E')--V 1.072194 2.407028 61 (A1")--V 1.093473 2.039153 62 (A1')--V 1.110858 2.632421 63 (A2")--V 1.129029 2.032555 64 (E")--V 1.209578 2.101116 65 (E")--V 1.209578 2.101116 66 (E')--V 1.247116 2.313100 67 (E')--V 1.247116 2.313100 68 (E")--V 1.308545 2.291377 69 (E")--V 1.308545 2.291377 70 (A1')--V 1.310374 2.176773 71 (E')--V 1.421690 2.745436 72 (E')--V 1.421690 2.745436 73 (A1')--V 1.498524 2.514561 74 (A2')--V 1.662681 3.325405 75 (E')--V 1.744712 3.159497 76 (E')--V 1.744712 3.159497 77 (E')--V 1.802647 3.023616 78 (E')--V 1.802647 3.023616 79 (E")--V 1.847952 2.817966 80 (E")--V 1.847952 2.817966 81 (A2")--V 1.913978 2.886402 82 (E')--V 1.932781 3.310368 83 (E')--V 1.932781 3.310368 84 (A1')--V 1.989123 3.270387 85 (E")--V 2.148711 3.311191 86 (E")--V 2.148711 3.311191 87 (A2')--V 2.299219 3.603824 88 (A2")--V 2.325157 3.124082 89 (E')--V 2.330699 3.547975 90 (E')--V 2.330699 3.547975 91 (E")--V 2.347314 3.141234 92 (E")--V 2.347314 3.141234 93 (A1')--V 2.356571 3.796384 94 (E')--V 2.376927 3.711612 95 (E')--V 2.376927 3.711612 96 (A2')--V 2.441123 3.419810 97 (A1")--V 2.472439 3.627344 98 (E')--V 2.496163 3.783993 99 (E')--V 2.496163 3.783993 100 (E")--V 2.598356 3.553896 101 (E")--V 2.598356 3.553896 102 (E')--V 2.711191 4.140377 103 (E')--V 2.711191 4.140377 104 (A2")--V 2.735255 3.729301 105 (E')--V 2.900524 4.501328 106 (E')--V 2.900524 4.501328 107 (A1')--V 2.901304 4.661293 108 (A2')--V 3.113273 4.563996 109 (E')--V 3.148206 4.609155 110 (E')--V 3.148206 4.609155 111 (A1')--V 3.152368 5.005737 112 (E')--V 3.442175 5.692408 113 (E')--V 3.442175 5.692408 114 (A1')--V 3.565742 6.696939 115 (E')--V 3.629128 7.638111 116 (E')--V 3.629128 7.638111 117 (A1')--V 4.020308 7.867113 118 (E')--V 4.166192 9.795174 119 (E')--V 4.166192 9.795174 120 (A1')--V 4.313068 8.870966 Total kinetic energy from orbitals= 2.403796232540D+02 Exact polarizability: 62.446 0.000 62.444 0.000 0.000 27.639 Approx polarizability: 84.827 0.000 84.827 0.000 0.000 40.289 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Borazine Frequency3 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) 1.07585 0.01000 2 H 1 S Ryd( 2S) 0.00025 0.73748 3 H 1 px Ryd( 2p) 0.00001 2.39949 4 H 1 py Ryd( 2p) 0.00042 2.96325 5 H 1 pz Ryd( 2p) 0.00001 2.22599 6 H 2 S Val( 1S) 0.56573 0.16529 7 H 2 S Ryd( 2S) 0.00101 0.62900 8 H 2 px Ryd( 2p) 0.00049 2.94725 9 H 2 py Ryd( 2p) 0.00040 2.65617 10 H 2 pz Ryd( 2p) 0.00039 2.26810 11 H 3 S Val( 1S) 1.07585 0.01000 12 H 3 S Ryd( 2S) 0.00025 0.73748 13 H 3 px Ryd( 2p) 0.00032 2.82231 14 H 3 py Ryd( 2p) 0.00011 2.54043 15 H 3 pz Ryd( 2p) 0.00001 2.22599 16 H 4 S Val( 1S) 0.56573 0.16529 17 H 4 S Ryd( 2S) 0.00101 0.62900 18 H 4 px Ryd( 2p) 0.00035 2.51064 19 H 4 py Ryd( 2p) 0.00053 3.09279 20 H 4 pz Ryd( 2p) 0.00039 2.26810 21 H 5 S Val( 1S) 1.07585 0.01000 22 H 5 S Ryd( 2S) 0.00025 0.73748 23 H 5 px Ryd( 2p) 0.00032 2.82231 24 H 5 py Ryd( 2p) 0.00011 2.54043 25 H 5 pz Ryd( 2p) 0.00001 2.22599 26 H 6 S Val( 1S) 0.56573 0.16529 27 H 6 S Ryd( 2S) 0.00101 0.62900 28 H 6 px Ryd( 2p) 0.00049 2.94725 29 H 6 py Ryd( 2p) 0.00040 2.65617 30 H 6 pz Ryd( 2p) 0.00039 2.26810 31 N 7 S Cor( 1S) 1.99943 -14.13063 32 N 7 S Val( 2S) 1.38325 -0.58958 33 N 7 S Ryd( 3S) 0.00034 1.59058 34 N 7 S Ryd( 4S) 0.00002 3.78969 35 N 7 px Val( 2p) 1.60172 -0.28165 36 N 7 px Ryd( 3p) 0.00094 1.15451 37 N 7 py Val( 2p) 1.48619 -0.22333 38 N 7 py Ryd( 3p) 0.00238 1.28106 39 N 7 pz Val( 2p) 1.62704 -0.22312 40 N 7 pz Ryd( 3p) 0.00005 0.82007 41 N 7 dxy Ryd( 3d) 0.00014 2.54161 42 N 7 dxz Ryd( 3d) 0.00004 1.98330 43 N 7 dyz Ryd( 3d) 0.00007 1.94398 44 N 7 dx2y2 Ryd( 3d) 0.00039 2.73151 45 N 7 dz2 Ryd( 3d) 0.00040 2.36136 46 N 8 S Cor( 1S) 1.99943 -14.13063 47 N 8 S Val( 2S) 1.38325 -0.58958 48 N 8 S Ryd( 3S) 0.00034 1.59058 49 N 8 S Ryd( 4S) 0.00002 3.78969 50 N 8 px Val( 2p) 1.51507 -0.23791 51 N 8 px Ryd( 3p) 0.00202 1.24942 52 N 8 py Val( 2p) 1.57284 -0.26707 53 N 8 py Ryd( 3p) 0.00130 1.18615 54 N 8 pz Val( 2p) 1.62704 -0.22312 55 N 8 pz Ryd( 3p) 0.00005 0.82007 56 N 8 dxy Ryd( 3d) 0.00033 2.68403 57 N 8 dxz Ryd( 3d) 0.00006 1.95381 58 N 8 dyz Ryd( 3d) 0.00005 1.97347 59 N 8 dx2y2 Ryd( 3d) 0.00021 2.58908 60 N 8 dz2 Ryd( 3d) 0.00040 2.36136 61 N 9 S Cor( 1S) 1.99943 -14.13063 62 N 9 S Val( 2S) 1.38325 -0.58958 63 N 9 S Ryd( 3S) 0.00034 1.59058 64 N 9 S Ryd( 4S) 0.00002 3.78969 65 N 9 px Val( 2p) 1.51507 -0.23791 66 N 9 px Ryd( 3p) 0.00202 1.24942 67 N 9 py Val( 2p) 1.57284 -0.26707 68 N 9 py Ryd( 3p) 0.00130 1.18615 69 N 9 pz Val( 2p) 1.62704 -0.22312 70 N 9 pz Ryd( 3p) 0.00005 0.82007 71 N 9 dxy Ryd( 3d) 0.00033 2.68403 72 N 9 dxz Ryd( 3d) 0.00006 1.95381 73 N 9 dyz Ryd( 3d) 0.00005 1.97347 74 N 9 dx2y2 Ryd( 3d) 0.00021 2.58908 75 N 9 dz2 Ryd( 3d) 0.00040 2.36136 76 B 10 S Cor( 1S) 1.99917 -6.65184 77 B 10 S Val( 2S) 0.62940 0.07001 78 B 10 S Ryd( 3S) 0.00092 0.77019 79 B 10 S Ryd( 4S) 0.00018 3.14032 80 B 10 px Val( 2p) 0.68983 0.19762 81 B 10 px Ryd( 3p) 0.00365 0.57868 82 B 10 py Val( 2p) 0.54926 0.19360 83 B 10 py Ryd( 3p) 0.00446 0.49238 84 B 10 pz Val( 2p) 0.37016 0.01427 85 B 10 pz Ryd( 3p) 0.00048 0.44325 86 B 10 dxy Ryd( 3d) 0.00150 2.20027 87 B 10 dxz Ryd( 3d) 0.00072 1.52590 88 B 10 dyz Ryd( 3d) 0.00102 1.56178 89 B 10 dx2y2 Ryd( 3d) 0.00177 2.08652 90 B 10 dz2 Ryd( 3d) 0.00050 1.90434 91 B 11 S Cor( 1S) 1.99917 -6.65184 92 B 11 S Val( 2S) 0.62940 0.07001 93 B 11 S Ryd( 3S) 0.00092 0.77019 94 B 11 S Ryd( 4S) 0.00018 3.14032 95 B 11 px Val( 2p) 0.47898 0.19160 96 B 11 px Ryd( 3p) 0.00486 0.44922 97 B 11 py Val( 2p) 0.76011 0.19962 98 B 11 py Ryd( 3p) 0.00325 0.62184 99 B 11 pz Val( 2p) 0.37016 0.01427 100 B 11 pz Ryd( 3p) 0.00048 0.44325 101 B 11 dxy Ryd( 3d) 0.00190 2.02964 102 B 11 dxz Ryd( 3d) 0.00118 1.57972 103 B 11 dyz Ryd( 3d) 0.00057 1.50796 104 B 11 dx2y2 Ryd( 3d) 0.00136 2.25715 105 B 11 dz2 Ryd( 3d) 0.00050 1.90434 106 B 12 S Cor( 1S) 1.99917 -6.65184 107 B 12 S Val( 2S) 0.62940 0.07001 108 B 12 S Ryd( 3S) 0.00092 0.77019 109 B 12 S Ryd( 4S) 0.00018 3.14032 110 B 12 px Val( 2p) 0.68983 0.19762 111 B 12 px Ryd( 3p) 0.00365 0.57868 112 B 12 py Val( 2p) 0.54926 0.19360 113 B 12 py Ryd( 3p) 0.00446 0.49238 114 B 12 pz Val( 2p) 0.37016 0.01427 115 B 12 pz Ryd( 3p) 0.00048 0.44325 116 B 12 dxy Ryd( 3d) 0.00150 2.20027 117 B 12 dxz Ryd( 3d) 0.00072 1.52590 118 B 12 dyz Ryd( 3d) 0.00102 1.56178 119 B 12 dx2y2 Ryd( 3d) 0.00177 2.08652 120 B 12 dz2 Ryd( 3d) 0.00050 1.90434 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.07654 0.00000 1.07585 0.00069 1.07654 H 2 0.43198 0.00000 0.56573 0.00228 0.56802 H 3 -0.07654 0.00000 1.07585 0.00069 1.07654 H 4 0.43198 0.00000 0.56573 0.00228 0.56802 H 5 -0.07654 0.00000 1.07585 0.00069 1.07654 H 6 0.43198 0.00000 0.56573 0.00228 0.56802 N 7 -1.10241 1.99943 6.09820 0.00478 8.10241 N 8 -1.10241 1.99943 6.09820 0.00478 8.10241 N 9 -1.10241 1.99943 6.09820 0.00478 8.10241 B 10 0.74697 1.99917 2.23865 0.01520 4.25303 B 11 0.74697 1.99917 2.23865 0.01520 4.25303 B 12 0.74697 1.99917 2.23865 0.01520 4.25303 ======================================================================= * Total * 0.00000 11.99579 29.93532 0.06888 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93532 ( 99.7844% of 30) Natural Minimal Basis 41.93112 ( 99.8360% of 42) Natural Rydberg Basis 0.06888 ( 0.1640% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.08) H 2 1S( 0.57) H 3 1S( 1.08) H 4 1S( 0.57) H 5 1S( 1.08) H 6 1S( 0.57) N 7 [core]2S( 1.38)2p( 4.71) N 8 [core]2S( 1.38)2p( 4.71) N 9 [core]2S( 1.38)2p( 4.71) B 10 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 11 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 12 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 40.69826 1.30174 6 12 0 3 3 3 0.03 2(2) 1.90 40.69826 1.30174 6 12 0 3 3 3 0.03 3(1) 1.80 41.27973 0.72027 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28393 ( 97.613% of 30) ================== ============================ Total Lewis 41.27973 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67702 ( 1.612% of 42) Rydberg non-Lewis 0.04325 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72027 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98670) BD ( 1) H 1 - B 11 ( 54.03%) 0.7351* H 1 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 0.0000 ( 45.97%) 0.6780* B 11 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.0000 0.0000 -0.7899 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0098 2. (1.98495) BD ( 1) H 2 - N 9 ( 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%) 0.8481* 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 3. (1.98670) BD ( 1) H 3 - B 12 ( 54.03%) 0.7351* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 0.0000 ( 45.97%) 0.6780* B 12 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.6840 -0.0233 0.3949 -0.0134 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 4. (1.98495) BD ( 1) H 4 - N 7 ( 28.08%) 0.5299* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 ( 71.92%) 0.8481* N 7 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.0000 0.0000 0.8782 0.0131 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 5. (1.98670) BD ( 1) H 5 - B 10 ( 54.03%) 0.7351* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 0.0000 ( 45.97%) 0.6780* B 10 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.6840 0.0233 0.3949 -0.0134 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 6. (1.98495) BD ( 1) H 6 - N 8 ( 28.08%) 0.5299* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 ( 71.92%) 0.8481* N 8 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.7606 0.0113 0.4391 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 0.0119 7. (1.98438) BD ( 1) N 7 - B 10 ( 76.47%) 0.8745* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7071 -0.0001 0.3379 -0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 0.0085 ( 23.53%) 0.4851* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7260 -0.0213 -0.3933 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0273 0.0206 8. (1.82090) BD ( 2) N 7 - B 10 ( 88.21%) 0.9392* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0005 -0.0046 0.0000 0.0000 ( 11.79%) 0.3433* B 10 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0573 0.0220 0.0000 0.0000 9. (1.98438) BD ( 1) N 7 - B 12 ( 76.47%) 0.8745* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7071 -0.0001 -0.3379 0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0044 -0.0085 ( 23.53%) 0.4851* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7260 -0.0213 0.3933 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0273 -0.0206 10. (1.98438) BD ( 1) N 8 - B 10 ( 76.47%) 0.8745* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.0609 -0.0137 0.7813 -0.0081 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 -0.0085 ( 23.53%) 0.4851* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.0224 -0.0359 -0.8253 -0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0449 -0.0206 11. (1.98438) BD ( 1) N 8 - B 11 ( 76.47%) 0.8745* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.6461 0.0138 0.4434 0.0079 0.0000 0.0000 0.0067 0.0000 0.0000 -0.0028 0.0085 ( 23.53%) 0.4851* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.7036 0.0572 -0.4321 0.0085 0.0000 0.0000 0.0417 0.0000 0.0000 -0.0175 0.0206 12. (1.82090) BD ( 2) N 8 - B 11 ( 88.21%) 0.9392* N 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0042 0.0019 0.0000 0.0000 ( 11.79%) 0.3433* B 11 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0477 0.0386 0.0000 0.0000 13. (1.98438) BD ( 1) N 9 - B 11 ( 76.47%) 0.8745* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6461 -0.0138 0.4434 0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0028 0.0085 ( 23.53%) 0.4851* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7036 -0.0572 -0.4321 0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 0.0206 14. (1.98438) BD ( 1) N 9 - B 12 ( 76.47%) 0.8745* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0609 0.0137 0.7813 -0.0081 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 -0.0085 ( 23.53%) 0.4851* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.0224 0.0359 -0.8253 -0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0449 -0.0206 15. (1.82090) BD ( 2) N 9 - B 12 ( 88.21%) 0.9392* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0037 0.0027 0.0000 0.0000 ( 11.79%) 0.3433* B 12 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0096 -0.0606 0.0000 0.0000 16. (1.99943) CR ( 1) N 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99943) CR ( 1) N 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99943) CR ( 1) N 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99917) CR ( 1) B 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99917) CR ( 1) B 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99917) CR ( 1) B 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00025) RY*( 1) H 1 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 -0.0347 0.0000 23. (0.00001) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 24. (0.00001) RY*( 3) H 1 s( 0.16%)p99.99( 99.84%) 25. (0.00001) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 26. (0.00102) RY*( 1) H 2 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1036 -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%)p64.87( 98.48%) 30. (0.00025) RY*( 1) H 3 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0301 0.0174 0.0000 31. (0.00001) RY*( 2) H 3 s( 0.12%)p99.99( 99.88%) 32. (0.00001) RY*( 3) H 3 s( 0.04%)p99.99( 99.96%) 33. (0.00001) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 34. (0.00102) RY*( 1) H 4 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 0.1196 0.0000 35. (0.00039) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 36. (0.00035) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 37. (0.00001) RY*( 4) H 4 s( 1.52%)p64.87( 98.48%) 38. (0.00025) RY*( 1) H 5 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0301 0.0174 0.0000 39. (0.00001) RY*( 2) H 5 s( 0.12%)p99.99( 99.88%) 40. (0.00001) RY*( 3) H 5 s( 0.04%)p99.99( 99.96%) 41. (0.00001) RY*( 4) H 5 s( 0.00%)p 1.00(100.00%) 42. (0.00102) RY*( 1) H 6 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1036 -0.0598 0.0000 43. (0.00039) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 44. (0.00035) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 45. (0.00001) RY*( 4) H 6 s( 1.52%)p64.87( 98.48%) 46. (0.00156) RY*( 1) N 7 s( 0.72%)p99.99( 92.49%)d 9.48( 6.80%) 0.0000 -0.0249 0.0788 -0.0183 0.0000 0.0000 0.0039 0.9617 0.0000 0.0000 0.0000 0.0000 0.0000 0.2607 -0.0002 47. (0.00095) RY*( 2) N 7 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0009 0.9952 0.0000 0.0000 0.0000 0.0000 0.0978 0.0000 0.0000 0.0000 0.0000 48. (0.00010) RY*( 3) N 7 s( 81.15%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1932 0.0000 0.0000 0.0051 0.0342 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3793 -0.2086 49. (0.00009) RY*( 4) N 7 s( 0.00%)p 1.00( 58.03%)d 0.72( 41.97%) 50. (0.00004) RY*( 5) N 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00003) RY*( 6) N 7 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 52. (0.00002) RY*( 7) N 7 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.23%) 53. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 41.97%)d 1.38( 58.03%) 54. (0.00001) RY*( 9) N 7 s( 13.24%)p 0.54( 7.21%)d 6.01( 79.55%) 55. (0.00001) RY*(10) N 7 s( 5.32%)p 0.01( 0.04%)d17.79( 94.64%) 56. (0.00156) RY*( 1) N 8 s( 0.72%)p99.99( 92.49%)d 9.48( 6.80%) 0.0000 -0.0249 0.0788 -0.0183 -0.0034 -0.8329 -0.0019 -0.4808 0.0000 0.0000 -0.2257 0.0000 0.0000 -0.1303 -0.0002 57. (0.00095) RY*( 2) N 8 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.4976 0.0008 0.8619 0.0000 0.0000 -0.0489 0.0000 0.0000 0.0847 0.0000 58. (0.00010) RY*( 3) N 8 s( 81.15%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1932 -0.0044 -0.0296 -0.0025 -0.0171 0.0000 0.0000 0.3285 0.0000 0.0000 0.1896 -0.2086 59. (0.00009) RY*( 4) N 8 s( 0.00%)p 1.00( 58.03%)d 0.72( 41.97%) 60. (0.00004) RY*( 5) N 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 61. (0.00003) RY*( 6) N 8 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 62. (0.00002) RY*( 7) N 8 s( 99.68%)p 0.00( 0.11%)d 0.00( 0.22%) 63. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 41.97%)d 1.38( 58.03%) 64. (0.00001) RY*( 9) N 8 s( 13.27%)p 0.54( 7.22%)d 5.99( 79.50%) 65. (0.00001) RY*(10) N 8 s( 5.27%)p 0.01( 0.03%)d17.99( 94.70%) 66. (0.00156) RY*( 1) N 9 s( 0.72%)p99.99( 92.49%)d 9.48( 6.80%) 0.0000 -0.0249 0.0788 -0.0183 0.0034 0.8329 -0.0019 -0.4808 0.0000 0.0000 0.2257 0.0000 0.0000 -0.1303 -0.0002 67. (0.00095) RY*( 2) N 9 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0005 0.4976 0.0008 0.8619 0.0000 0.0000 0.0489 0.0000 0.0000 0.0847 0.0000 68. (0.00010) RY*( 3) N 9 s( 81.15%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1932 0.0044 0.0296 -0.0025 -0.0171 0.0000 0.0000 -0.3285 0.0000 0.0000 0.1896 -0.2086 69. (0.00009) RY*( 4) N 9 s( 0.00%)p 1.00( 58.03%)d 0.72( 41.97%) 70. (0.00004) RY*( 5) N 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 71. (0.00003) RY*( 6) N 9 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 72. (0.00002) RY*( 7) N 9 s( 99.68%)p 0.00( 0.11%)d 0.00( 0.22%) 73. (0.00000) RY*( 8) N 9 s( 0.00%)p 1.00( 41.97%)d 1.38( 58.03%) 74. (0.00001) RY*( 9) N 9 s( 13.27%)p 0.54( 7.22%)d 5.99( 79.50%) 75. (0.00001) RY*(10) N 9 s( 5.27%)p 0.01( 0.03%)d17.99( 94.70%) 76. (0.00332) RY*( 1) B 10 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0300 0.0349 0.7743 -0.0202 -0.4471 0.0000 0.0000 -0.3829 0.0000 0.0000 0.2211 -0.0480 77. (0.00272) RY*( 2) B 10 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0409 0.4983 -0.0709 0.8630 0.0000 0.0000 0.0067 0.0000 0.0000 0.0117 0.0000 78. (0.00202) RY*( 3) B 10 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0162 0.0000 0.5074 0.8602 0.0000 0.0000 79. (0.00072) RY*( 4) B 10 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0257 -0.1483 -0.0149 0.0856 0.0000 0.0000 -0.2761 0.0000 0.0000 0.1594 0.0306 80. (0.00042) RY*( 5) B 10 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0288 -0.0091 -0.0499 -0.0158 0.0000 0.0000 0.4991 0.0000 0.0000 0.8644 0.0000 81. (0.00021) RY*( 6) B 10 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9213 -0.0067 0.1172 0.0039 -0.0677 0.0000 0.0000 0.2928 0.0000 0.0000 -0.1690 0.0136 82. (0.00012) RY*( 7) B 10 s( 0.00%)p 1.00( 63.28%)d 0.58( 36.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7955 0.0000 0.5153 -0.3188 0.0000 0.0000 83. (0.00000) RY*( 8) B 10 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 84. (0.00000) RY*( 9) B 10 s( 0.00%)p 1.00( 36.84%)d 1.71( 63.16%) 85. (0.00001) RY*(10) B 10 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 86. (0.00332) RY*( 1) B 11 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0300 0.0000 0.0000 0.0403 0.8941 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4422 -0.0480 87. (0.00272) RY*( 2) B 11 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0818 0.9966 0.0000 0.0000 0.0000 0.0000 0.0135 0.0000 0.0000 0.0000 0.0000 88. (0.00202) RY*( 3) B 11 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0162 0.0000 0.9987 -0.0093 0.0000 0.0000 89. (0.00072) RY*( 4) B 11 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0000 0.0000 0.0297 -0.1713 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3189 0.0306 90. (0.00042) RY*( 5) B 11 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0577 -0.0182 0.0000 0.0000 0.0000 0.0000 0.9982 0.0000 0.0000 0.0000 0.0000 91. (0.00021) RY*( 6) B 11 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9213 0.0000 0.0000 -0.0077 0.1354 0.0000 0.0000 0.0000 0.0000 0.0000 0.3381 0.0136 92. (0.00012) RY*( 7) B 11 s( 0.00%)p 1.00( 63.28%)d 0.58( 36.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7955 0.0000 0.0184 0.6057 0.0000 0.0000 93. (0.00000) RY*( 8) B 11 s( 0.00%)p 1.00( 36.84%)d 1.71( 63.16%) 94. (0.00000) RY*( 9) B 11 s( 26.31%)p 0.57( 14.96%)d 2.23( 58.74%) 95. (0.00001) RY*(10) B 11 s( 0.18%)p 1.47( 0.26%)d99.99( 99.56%) 96. (0.00332) RY*( 1) B 12 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0300 -0.0349 -0.7743 -0.0202 -0.4471 0.0000 0.0000 0.3829 0.0000 0.0000 0.2211 -0.0480 97. (0.00272) RY*( 2) B 12 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0409 -0.4983 -0.0709 0.8630 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0117 0.0000 98. (0.00202) RY*( 3) B 12 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0162 0.0000 -0.4913 0.8695 0.0000 0.0000 99. (0.00072) RY*( 4) B 12 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 -0.0257 0.1483 -0.0149 0.0856 0.0000 0.0000 0.2761 0.0000 0.0000 0.1594 0.0306 100. (0.00042) RY*( 5) B 12 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0288 0.0091 -0.0499 -0.0158 0.0000 0.0000 -0.4991 0.0000 0.0000 0.8644 0.0000 101. (0.00021) RY*( 6) B 12 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9213 0.0067 -0.1172 0.0039 -0.0677 0.0000 0.0000 -0.2928 0.0000 0.0000 -0.1690 0.0136 102. (0.00012) RY*( 7) B 12 s( 0.00%)p 1.00( 63.28%)d 0.58( 36.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7955 0.0000 -0.5337 -0.2869 0.0000 0.0000 103. (0.00000) RY*( 8) B 12 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 104. (0.00000) RY*( 9) B 12 s( 0.00%)p 1.00( 36.84%)d 1.71( 63.16%) 105. (0.00001) RY*(10) B 12 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 106. (0.00614) BD*( 1) H 1 - B 11 ( 45.97%) 0.6780* H 1 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0000 -0.0192 0.0000 ( 54.03%) -0.7351* B 11 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.0000 0.0000 0.7899 -0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0236 0.0098 107. (0.01234) BD*( 1) H 2 - N 9 ( 71.92%) 0.8481* 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 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 108. (0.00614) BD*( 1) H 3 - B 12 ( 45.97%) 0.6780* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0166 0.0096 0.0000 ( 54.03%) -0.7351* B 12 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.6840 0.0233 -0.3949 0.0134 0.0000 0.0000 -0.0204 0.0000 0.0000 -0.0118 0.0098 109. (0.01234) BD*( 1) H 4 - N 7 ( 71.92%) 0.8481* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 ( 28.08%) -0.5299* N 7 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.0000 0.0000 0.8782 0.0131 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 110. (0.00614) BD*( 1) H 5 - B 10 ( 45.97%) 0.6780* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0166 0.0096 0.0000 ( 54.03%) -0.7351* B 10 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.6840 -0.0233 -0.3949 0.0134 0.0000 0.0000 0.0204 0.0000 0.0000 -0.0118 0.0098 111. (0.01234) BD*( 1) H 6 - N 8 ( 71.92%) 0.8481* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 ( 28.08%) -0.5299* N 8 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.7606 0.0113 0.4391 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 0.0119 112. (0.01539) BD*( 1) N 7 - B 10 ( 23.53%) 0.4851* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.7071 0.0001 -0.3379 0.0159 0.0000 0.0000 0.0057 0.0000 0.0000 0.0044 -0.0085 ( 76.47%) -0.8745* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.7260 0.0213 0.3933 0.0538 0.0000 0.0000 0.0360 0.0000 0.0000 0.0273 -0.0206 113. (0.17642) BD*( 2) N 7 - B 10 ( 11.79%) 0.3433* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 0.0005 0.0046 0.0000 0.0000 ( 88.21%) -0.9392* B 10 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 -0.0573 -0.0220 0.0000 0.0000 114. (0.01539) BD*( 1) N 7 - B 12 ( 23.53%) 0.4851* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.7071 0.0001 0.3379 -0.0159 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0044 0.0085 ( 76.47%) -0.8745* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.7260 0.0213 -0.3933 -0.0538 0.0000 0.0000 0.0360 0.0000 0.0000 -0.0273 0.0206 115. (0.01539) BD*( 1) N 8 - B 10 ( 23.53%) 0.4851* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.0609 0.0137 -0.7813 0.0081 0.0000 0.0000 0.0009 0.0000 0.0000 0.0071 0.0085 ( 76.47%) -0.8745* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.0224 0.0359 0.8253 0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 0.0449 0.0206 116. (0.01539) BD*( 1) N 8 - B 11 ( 23.53%) 0.4851* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6461 -0.0138 -0.4434 -0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0028 -0.0085 ( 76.47%) -0.8745* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7036 -0.0572 0.4321 -0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -0.0206 117. (0.17642) BD*( 2) N 8 - B 11 ( 11.79%) 0.3433* N 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 -0.0042 -0.0019 0.0000 0.0000 ( 88.21%) -0.9392* B 11 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 0.0477 -0.0386 0.0000 0.0000 118. (0.01539) BD*( 1) N 9 - B 11 ( 23.53%) 0.4851* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.6461 0.0138 -0.4434 -0.0079 0.0000 0.0000 0.0067 0.0000 0.0000 0.0028 -0.0085 ( 76.47%) -0.8745* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.7036 0.0572 0.4321 -0.0085 0.0000 0.0000 0.0417 0.0000 0.0000 0.0175 -0.0206 119. (0.01539) BD*( 1) N 9 - B 12 ( 23.53%) 0.4851* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.0609 -0.0137 -0.7813 0.0081 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0071 0.0085 ( 76.47%) -0.8745* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0224 -0.0359 0.8253 0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0449 0.0206 120. (0.17642) BD*( 2) N 9 - B 12 ( 11.79%) 0.3433* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 0.0037 -0.0027 0.0000 0.0000 ( 88.21%) -0.9392* B 12 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 0.0096 0.0606 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 7. BD ( 1) N 7 - B 10 90.0 208.6 90.0 204.5 4.1 90.0 30.9 2.3 8. BD ( 2) N 7 - B 10 90.0 208.6 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) N 7 - B 12 90.0 331.4 90.0 335.5 4.1 90.0 149.1 2.3 10. BD ( 1) N 8 - B 10 90.0 91.4 90.0 95.5 4.1 90.0 269.1 2.3 11. BD ( 1) N 8 - B 11 90.0 328.6 90.0 324.5 4.1 90.0 150.9 2.3 12. BD ( 2) N 8 - B 11 90.0 328.6 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) N 9 - B 11 90.0 211.4 90.0 215.5 4.1 90.0 29.1 2.3 14. BD ( 1) N 9 - B 12 90.0 88.6 90.0 84.5 4.1 90.0 270.9 2.3 15. BD ( 2) N 9 - B 12 90.0 88.6 0.0 0.0 90.0 0.0 0.0 90.0 113. BD*( 2) N 7 - B 10 90.0 208.6 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) N 8 - B 11 90.0 328.6 0.0 0.0 90.0 0.0 0.0 90.0 120. BD*( 2) N 9 - B 12 90.0 88.6 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - B 11 / 56. RY*( 1) N 8 0.70 1.88 0.032 1. BD ( 1) H 1 - B 11 / 66. RY*( 1) N 9 0.70 1.88 0.032 1. BD ( 1) H 1 - B 11 /115. BD*( 1) N 8 - B 10 3.38 0.91 0.050 1. BD ( 1) H 1 - B 11 /119. BD*( 1) N 9 - B 12 3.38 0.91 0.050 2. BD ( 1) H 2 - N 9 / 86. RY*( 1) B 11 0.90 1.53 0.033 2. BD ( 1) H 2 - N 9 / 96. RY*( 1) B 12 0.90 1.53 0.033 2. BD ( 1) H 2 - N 9 /114. BD*( 1) N 7 - B 12 1.83 1.12 0.040 2. BD ( 1) H 2 - N 9 /116. BD*( 1) N 8 - B 11 1.83 1.12 0.040 2. BD ( 1) H 2 - N 9 /118. BD*( 1) N 9 - B 11 1.12 1.12 0.032 2. BD ( 1) H 2 - N 9 /119. BD*( 1) N 9 - B 12 1.12 1.12 0.032 3. BD ( 1) H 3 - B 12 / 46. RY*( 1) N 7 0.70 1.88 0.032 3. BD ( 1) H 3 - B 12 / 66. RY*( 1) N 9 0.70 1.88 0.032 3. BD ( 1) H 3 - B 12 /112. BD*( 1) N 7 - B 10 3.38 0.91 0.050 3. BD ( 1) H 3 - B 12 /118. BD*( 1) N 9 - B 11 3.38 0.91 0.050 4. BD ( 1) H 4 - N 7 / 76. RY*( 1) B 10 0.90 1.53 0.033 4. BD ( 1) H 4 - N 7 / 96. RY*( 1) B 12 0.90 1.53 0.033 4. BD ( 1) H 4 - N 7 /112. BD*( 1) N 7 - B 10 1.12 1.12 0.032 4. BD ( 1) H 4 - N 7 /114. BD*( 1) N 7 - B 12 1.12 1.12 0.032 4. BD ( 1) H 4 - N 7 /115. BD*( 1) N 8 - B 10 1.83 1.12 0.040 4. BD ( 1) H 4 - N 7 /119. BD*( 1) N 9 - B 12 1.83 1.12 0.040 5. BD ( 1) H 5 - B 10 / 46. RY*( 1) N 7 0.70 1.88 0.032 5. BD ( 1) H 5 - B 10 / 56. RY*( 1) N 8 0.70 1.88 0.032 5. BD ( 1) H 5 - B 10 /114. BD*( 1) N 7 - B 12 3.38 0.91 0.050 5. BD ( 1) H 5 - B 10 /116. BD*( 1) N 8 - B 11 3.38 0.91 0.050 6. BD ( 1) H 6 - N 8 / 76. RY*( 1) B 10 0.90 1.53 0.033 6. BD ( 1) H 6 - N 8 / 86. RY*( 1) B 11 0.90 1.53 0.033 6. BD ( 1) H 6 - N 8 /112. BD*( 1) N 7 - B 10 1.83 1.12 0.040 6. BD ( 1) H 6 - N 8 /115. BD*( 1) N 8 - B 10 1.12 1.12 0.032 6. BD ( 1) H 6 - N 8 /116. BD*( 1) N 8 - B 11 1.12 1.12 0.032 6. BD ( 1) H 6 - N 8 /118. BD*( 1) N 9 - B 11 1.83 1.12 0.040 7. BD ( 1) N 7 - B 10 / 97. RY*( 2) B 12 1.29 1.11 0.034 7. BD ( 1) N 7 - B 10 /108. BD*( 1) H 3 - B 12 1.52 1.20 0.038 7. BD ( 1) N 7 - B 10 /109. BD*( 1) H 4 - N 7 1.65 1.18 0.039 7. BD ( 1) N 7 - B 10 /111. BD*( 1) H 6 - N 8 1.89 1.18 0.042 7. BD ( 1) N 7 - B 10 /114. BD*( 1) N 7 - B 12 5.00 1.19 0.069 7. BD ( 1) N 7 - B 10 /119. BD*( 1) N 9 - B 12 0.63 1.19 0.025 8. BD ( 2) N 7 - B 10 / 35. RY*( 2) H 4 0.74 2.54 0.040 8. BD ( 2) N 7 - B 10 / 98. RY*( 3) B 12 0.95 1.85 0.039 8. BD ( 2) N 7 - B 10 /102. RY*( 7) B 12 1.18 1.08 0.033 8. BD ( 2) N 7 - B 10 /113. BD*( 2) N 7 - B 10 0.72 0.33 0.014 8. BD ( 2) N 7 - B 10 /120. BD*( 2) N 9 - B 12 37.57 0.33 0.100 9. BD ( 1) N 7 - B 12 / 77. RY*( 2) B 10 1.29 1.11 0.034 9. BD ( 1) N 7 - B 12 /107. BD*( 1) H 2 - N 9 1.89 1.18 0.042 9. BD ( 1) N 7 - B 12 /109. BD*( 1) H 4 - N 7 1.65 1.18 0.039 9. BD ( 1) N 7 - B 12 /110. BD*( 1) H 5 - B 10 1.52 1.20 0.038 9. BD ( 1) N 7 - B 12 /112. BD*( 1) N 7 - B 10 5.00 1.19 0.069 9. BD ( 1) N 7 - B 12 /115. BD*( 1) N 8 - B 10 0.63 1.19 0.025 10. BD ( 1) N 8 - B 10 / 87. RY*( 2) B 11 1.29 1.11 0.034 10. BD ( 1) N 8 - B 10 /106. BD*( 1) H 1 - B 11 1.52 1.20 0.038 10. BD ( 1) N 8 - B 10 /109. BD*( 1) H 4 - N 7 1.89 1.18 0.042 10. BD ( 1) N 8 - B 10 /111. BD*( 1) H 6 - N 8 1.65 1.18 0.039 10. BD ( 1) N 8 - B 10 /116. BD*( 1) N 8 - B 11 5.00 1.19 0.069 10. BD ( 1) N 8 - B 10 /118. BD*( 1) N 9 - B 11 0.63 1.19 0.025 11. BD ( 1) N 8 - B 11 / 77. RY*( 2) B 10 1.29 1.11 0.034 11. BD ( 1) N 8 - B 11 /107. BD*( 1) H 2 - N 9 1.89 1.18 0.042 11. BD ( 1) N 8 - B 11 /110. BD*( 1) H 5 - B 10 1.52 1.20 0.038 11. BD ( 1) N 8 - B 11 /111. BD*( 1) H 6 - N 8 1.65 1.18 0.039 11. BD ( 1) N 8 - B 11 /112. BD*( 1) N 7 - B 10 0.63 1.19 0.025 11. BD ( 1) N 8 - B 11 /115. BD*( 1) N 8 - B 10 5.00 1.19 0.069 12. BD ( 2) N 8 - B 11 / 43. RY*( 2) H 6 0.74 2.54 0.040 12. BD ( 2) N 8 - B 11 / 78. RY*( 3) B 10 0.95 1.85 0.039 12. BD ( 2) N 8 - B 11 / 82. RY*( 7) B 10 1.18 1.08 0.033 12. BD ( 2) N 8 - B 11 /113. BD*( 2) N 7 - B 10 37.57 0.33 0.100 12. BD ( 2) N 8 - B 11 /117. BD*( 2) N 8 - B 11 0.72 0.33 0.014 13. BD ( 1) N 9 - B 11 / 97. RY*( 2) B 12 1.29 1.11 0.034 13. BD ( 1) N 9 - B 11 /107. BD*( 1) H 2 - N 9 1.65 1.18 0.039 13. BD ( 1) N 9 - B 11 /108. BD*( 1) H 3 - B 12 1.52 1.20 0.038 13. BD ( 1) N 9 - B 11 /111. BD*( 1) H 6 - N 8 1.89 1.18 0.042 13. BD ( 1) N 9 - B 11 /114. BD*( 1) N 7 - B 12 0.63 1.19 0.025 13. BD ( 1) N 9 - B 11 /119. BD*( 1) N 9 - B 12 5.00 1.19 0.069 14. BD ( 1) N 9 - B 12 / 87. RY*( 2) B 11 1.29 1.11 0.034 14. BD ( 1) N 9 - B 12 /106. BD*( 1) H 1 - B 11 1.52 1.20 0.038 14. BD ( 1) N 9 - B 12 /107. BD*( 1) H 2 - N 9 1.65 1.18 0.039 14. BD ( 1) N 9 - B 12 /109. BD*( 1) H 4 - N 7 1.89 1.18 0.042 14. BD ( 1) N 9 - B 12 /116. BD*( 1) N 8 - B 11 0.63 1.19 0.025 14. BD ( 1) N 9 - B 12 /118. BD*( 1) N 9 - B 11 5.00 1.19 0.069 15. BD ( 2) N 9 - B 12 / 27. RY*( 2) H 2 0.74 2.54 0.040 15. BD ( 2) N 9 - B 12 / 88. RY*( 3) B 11 0.95 1.85 0.039 15. BD ( 2) N 9 - B 12 / 92. RY*( 7) B 11 1.18 1.08 0.033 15. BD ( 2) N 9 - B 12 /117. BD*( 2) N 8 - B 11 37.57 0.33 0.100 15. BD ( 2) N 9 - B 12 /120. BD*( 2) N 9 - B 12 0.72 0.33 0.014 16. CR ( 1) N 7 / 77. RY*( 2) B 10 1.82 14.56 0.145 16. CR ( 1) N 7 / 97. RY*( 2) B 12 1.82 14.56 0.145 16. CR ( 1) N 7 /112. BD*( 1) N 7 - B 10 0.75 14.64 0.094 16. CR ( 1) N 7 /114. BD*( 1) N 7 - B 12 0.75 14.64 0.094 17. CR ( 1) N 8 / 77. RY*( 2) B 10 1.82 14.56 0.145 17. CR ( 1) N 8 / 87. RY*( 2) B 11 1.82 14.56 0.145 17. CR ( 1) N 8 /115. BD*( 1) N 8 - B 10 0.75 14.64 0.094 17. CR ( 1) N 8 /116. BD*( 1) N 8 - B 11 0.75 14.64 0.094 18. CR ( 1) N 9 / 87. RY*( 2) B 11 1.82 14.56 0.145 18. CR ( 1) N 9 / 97. RY*( 2) B 12 1.82 14.56 0.145 18. CR ( 1) N 9 /118. BD*( 1) N 9 - B 11 0.75 14.64 0.094 18. CR ( 1) N 9 /119. BD*( 1) N 9 - B 12 0.75 14.64 0.094 19. CR ( 1) B 10 /109. BD*( 1) H 4 - N 7 0.94 7.14 0.074 19. CR ( 1) B 10 /111. BD*( 1) H 6 - N 8 0.94 7.14 0.074 19. CR ( 1) B 10 /114. BD*( 1) N 7 - B 12 2.03 7.16 0.108 19. CR ( 1) B 10 /116. BD*( 1) N 8 - B 11 2.03 7.16 0.108 20. CR ( 1) B 11 /107. BD*( 1) H 2 - N 9 0.94 7.14 0.074 20. CR ( 1) B 11 /111. BD*( 1) H 6 - N 8 0.94 7.14 0.074 20. CR ( 1) B 11 /115. BD*( 1) N 8 - B 10 2.03 7.16 0.108 20. CR ( 1) B 11 /119. BD*( 1) N 9 - B 12 2.03 7.16 0.108 21. CR ( 1) B 12 /107. BD*( 1) H 2 - N 9 0.94 7.14 0.074 21. CR ( 1) B 12 /109. BD*( 1) H 4 - N 7 0.94 7.14 0.074 21. CR ( 1) B 12 /112. BD*( 1) N 7 - B 10 2.03 7.16 0.108 21. CR ( 1) B 12 /118. BD*( 1) N 9 - B 11 2.03 7.16 0.108 113. BD*( 2) N 7 - B 10 / 78. RY*( 3) B 10 0.52 1.51 0.084 113. BD*( 2) N 7 - B 10 / 82. RY*( 7) B 10 1.60 0.75 0.104 117. BD*( 2) N 8 - B 11 / 88. RY*( 3) B 11 0.52 1.51 0.084 117. BD*( 2) N 8 - B 11 / 92. RY*( 7) B 11 1.60 0.75 0.104 120. BD*( 2) N 9 - B 12 / 98. RY*( 3) B 12 0.52 1.51 0.084 120. BD*( 2) N 9 - B 12 /102. RY*( 7) B 12 1.60 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) H 1 - B 11 1.98670 -0.40393 115(v),119(v),56(v),66(v) 2. BD ( 1) H 2 - N 9 1.98495 -0.61481 114(v),116(v),118(g),119(g) 86(v),96(v) 3. BD ( 1) H 3 - B 12 1.98670 -0.40393 112(v),118(v),46(v),66(v) 4. BD ( 1) H 4 - N 7 1.98495 -0.61481 115(v),119(v),112(g),114(g) 76(v),96(v) 5. BD ( 1) H 5 - B 10 1.98670 -0.40393 114(v),116(v),46(v),56(v) 6. BD ( 1) H 6 - N 8 1.98495 -0.61481 112(v),118(v),115(g),116(g) 76(v),86(v) 7. BD ( 1) N 7 - B 10 1.98438 -0.68870 114(g),111(v),109(g),108(v) 97(v),119(v) 8. BD ( 2) N 7 - B 10 1.82090 -0.27139 120(v),102(v),98(v),35(v) 113(g) 9. BD ( 1) N 7 - B 12 1.98438 -0.68870 112(g),107(v),109(g),110(v) 77(v),115(v) 10. BD ( 1) N 8 - B 10 1.98438 -0.68870 116(g),109(v),111(g),106(v) 87(v),118(v) 11. BD ( 1) N 8 - B 11 1.98438 -0.68870 115(g),107(v),111(g),110(v) 77(v),112(v) 12. BD ( 2) N 8 - B 11 1.82090 -0.27139 113(v),82(v),78(v),43(v) 117(g) 13. BD ( 1) N 9 - B 11 1.98438 -0.68870 119(g),111(v),107(g),108(v) 97(v),114(v) 14. BD ( 1) N 9 - B 12 1.98438 -0.68870 118(g),109(v),107(g),106(v) 87(v),116(v) 15. BD ( 2) N 9 - B 12 1.82090 -0.27139 117(v),92(v),88(v),27(v) 120(g) 16. CR ( 1) N 7 1.99943 -14.13097 77(v),97(v),112(g),114(g) 17. CR ( 1) N 8 1.99943 -14.13097 77(v),87(v),115(g),116(g) 18. CR ( 1) N 9 1.99943 -14.13097 87(v),97(v),118(g),119(g) 19. CR ( 1) B 10 1.99917 -6.65246 114(v),116(v),109(v),111(v) 20. CR ( 1) B 11 1.99917 -6.65246 115(v),119(v),107(v),111(v) 21. CR ( 1) B 12 1.99917 -6.65246 112(v),118(v),107(v),109(v) 22. RY*( 1) H 1 0.00025 0.73513 23. RY*( 2) H 1 0.00001 2.39949 24. RY*( 3) H 1 0.00001 2.96291 25. RY*( 4) H 1 0.00001 2.22599 26. RY*( 1) H 2 0.00102 0.69916 27. RY*( 2) H 2 0.00039 2.26810 28. RY*( 3) H 2 0.00035 2.51064 29. RY*( 4) H 2 0.00001 3.01237 30. RY*( 1) H 3 0.00025 0.73513 31. RY*( 2) H 3 0.00001 2.82214 32. RY*( 3) H 3 0.00001 2.54026 33. RY*( 4) H 3 0.00001 2.22599 34. RY*( 1) H 4 0.00102 0.69916 35. RY*( 2) H 4 0.00039 2.26810 36. RY*( 3) H 4 0.00035 2.51064 37. RY*( 4) H 4 0.00001 3.01237 38. RY*( 1) H 5 0.00025 0.73513 39. RY*( 2) H 5 0.00001 2.82214 40. RY*( 3) H 5 0.00001 2.54026 41. RY*( 4) H 5 0.00001 2.22599 42. RY*( 1) H 6 0.00102 0.69916 43. RY*( 2) H 6 0.00039 2.26810 44. RY*( 3) H 6 0.00035 2.51064 45. RY*( 4) H 6 0.00001 3.01237 46. RY*( 1) N 7 0.00156 1.47229 47. RY*( 2) N 7 0.00095 1.19037 48. RY*( 3) N 7 0.00010 2.12746 49. RY*( 4) N 7 0.00009 1.25354 50. RY*( 5) N 7 0.00004 1.98326 51. RY*( 6) N 7 0.00003 2.50497 52. RY*( 7) N 7 0.00002 3.43740 53. RY*( 8) N 7 0.00000 1.51044 54. RY*( 9) N 7 0.00001 2.49544 55. RY*( 10) N 7 0.00001 2.22086 56. RY*( 1) N 8 0.00156 1.47229 57. RY*( 2) N 8 0.00095 1.19037 58. RY*( 3) N 8 0.00010 2.12746 59. RY*( 4) N 8 0.00009 1.25354 60. RY*( 5) N 8 0.00004 1.98326 61. RY*( 6) N 8 0.00003 2.50497 62. RY*( 7) N 8 0.00002 3.44087 63. RY*( 8) N 8 0.00000 1.51044 64. RY*( 9) N 8 0.00001 2.49075 65. RY*( 10) N 8 0.00001 2.22207 66. RY*( 1) N 9 0.00156 1.47229 67. RY*( 2) N 9 0.00095 1.19037 68. RY*( 3) N 9 0.00010 2.12746 69. RY*( 4) N 9 0.00009 1.25354 70. RY*( 5) N 9 0.00004 1.98326 71. RY*( 6) N 9 0.00003 2.50497 72. RY*( 7) N 9 0.00002 3.44087 73. RY*( 8) N 9 0.00000 1.51044 74. RY*( 9) N 9 0.00001 2.49075 75. RY*( 10) N 9 0.00001 2.22207 76. RY*( 1) B 10 0.00332 0.91847 77. RY*( 2) B 10 0.00272 0.42622 78. RY*( 3) B 10 0.00202 1.57571 79. RY*( 4) B 10 0.00072 0.92295 80. RY*( 5) B 10 0.00042 2.00895 81. RY*( 6) B 10 0.00021 2.78009 82. RY*( 7) B 10 0.00012 0.81017 83. RY*( 8) B 10 0.00000 2.16667 84. RY*( 9) B 10 0.00000 1.14448 85. RY*( 10) B 10 0.00001 1.89135 86. RY*( 1) B 11 0.00332 0.91847 87. RY*( 2) B 11 0.00272 0.42622 88. RY*( 3) B 11 0.00202 1.57571 89. RY*( 4) B 11 0.00072 0.92295 90. RY*( 5) B 11 0.00042 2.00895 91. RY*( 6) B 11 0.00021 2.78009 92. RY*( 7) B 11 0.00012 0.81017 93. RY*( 8) B 11 0.00000 1.14448 94. RY*( 9) B 11 0.00000 2.16902 95. RY*( 10) B 11 0.00001 1.88900 96. RY*( 1) B 12 0.00332 0.91847 97. RY*( 2) B 12 0.00272 0.42622 98. RY*( 3) B 12 0.00202 1.57571 99. RY*( 4) B 12 0.00072 0.92295 100. RY*( 5) B 12 0.00042 2.00895 101. RY*( 6) B 12 0.00021 2.78009 102. RY*( 7) B 12 0.00012 0.81017 103. RY*( 8) B 12 0.00000 2.16667 104. RY*( 9) B 12 0.00000 1.14448 105. RY*( 10) B 12 0.00001 1.89135 106. BD*( 1) H 1 - B 11 0.00614 0.50974 107. BD*( 1) H 2 - N 9 0.01234 0.49140 108. BD*( 1) H 3 - B 12 0.00614 0.50974 109. BD*( 1) H 4 - N 7 0.01234 0.49140 110. BD*( 1) H 5 - B 10 0.00614 0.50974 111. BD*( 1) H 6 - N 8 0.01234 0.49140 112. BD*( 1) N 7 - B 10 0.01539 0.50520 113. BD*( 2) N 7 - B 10 0.17642 0.06322 120(v),117(v),82(g),78(g) 114. BD*( 1) N 7 - B 12 0.01539 0.50520 115. BD*( 1) N 8 - B 10 0.01539 0.50520 116. BD*( 1) N 8 - B 11 0.01539 0.50520 117. BD*( 2) N 8 - B 11 0.17642 0.06322 120(v),113(v),92(g),88(g) 118. BD*( 1) N 9 - B 11 0.01539 0.50520 119. BD*( 1) N 9 - B 12 0.01539 0.50520 120. BD*( 2) N 9 - B 12 0.17642 0.06322 117(v),113(v),102(g),98(g) ------------------------------- Total Lewis 41.27973 ( 98.2851%) Valence non-Lewis 0.67702 ( 1.6120%) Rydberg non-Lewis 0.04325 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.7562 -6.7231 -6.2914 -0.0097 0.0561 0.1337 Low frequencies --- 289.2388 289.2492 403.7811 Diagonal vibrational polarizability: 7.3619883 7.3612349 14.1813432 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 -- 289.2388 289.2492 403.7811 Red. masses -- 2.9257 2.9258 1.9248 Frc consts -- 0.1442 0.1442 0.1849 IR Inten -- 0.0000 0.0000 23.7926 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.18 0.00 0.00 0.67 0.00 0.00 -0.53 2 1 0.00 0.00 0.26 0.00 0.00 -0.07 0.00 0.00 -0.16 3 1 0.00 0.00 -0.49 0.00 0.00 -0.49 0.00 0.00 -0.53 4 1 0.00 0.00 -0.07 0.00 0.00 0.26 0.00 0.00 -0.16 5 1 0.00 0.00 0.67 0.00 0.00 -0.18 0.00 0.00 -0.53 6 1 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 -0.16 7 7 0.00 0.00 -0.06 0.00 0.00 0.24 0.00 0.00 0.13 8 7 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 0.13 9 7 0.00 0.00 0.24 0.00 0.00 -0.06 0.00 0.00 0.13 10 5 0.00 0.00 0.22 0.00 0.00 -0.06 0.00 0.00 -0.10 11 5 0.00 0.00 -0.06 0.00 0.00 0.22 0.00 0.00 -0.10 12 5 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 -0.10 4 5 6 E' E' E" Frequencies -- 524.8544 524.8546 708.7769 Red. masses -- 6.4522 6.4523 1.1572 Frc consts -- 1.0472 1.0472 0.3425 IR Inten -- 0.6388 0.6385 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.24 0.09 0.00 -0.07 -0.34 0.00 0.00 0.00 0.03 2 1 0.32 -0.13 0.00 0.01 0.20 0.00 0.00 0.00 0.77 3 1 -0.31 0.03 0.00 -0.13 -0.28 0.00 0.00 0.00 0.09 4 1 0.17 -0.09 0.00 0.05 0.35 0.00 0.00 0.00 -0.21 5 1 -0.33 0.12 0.00 -0.04 -0.26 0.00 0.00 0.00 -0.13 6 1 0.28 0.02 0.00 0.16 0.24 0.00 0.00 0.00 -0.57 7 7 -0.17 -0.09 0.00 -0.05 0.35 0.00 0.00 0.00 0.02 8 7 0.16 0.24 0.00 0.29 0.02 0.00 0.00 0.00 0.05 9 7 0.28 -0.22 0.00 -0.17 -0.10 0.00 0.00 0.00 -0.07 10 5 -0.28 0.20 0.00 0.14 0.06 0.00 0.00 0.00 0.05 11 5 0.13 0.09 0.00 0.03 -0.35 0.00 0.00 0.00 -0.01 12 5 -0.17 -0.21 0.00 -0.27 -0.05 0.00 0.00 0.00 -0.04 7 8 9 E" A2" A1' Frequencies -- 708.8171 731.1522 864.4025 Red. masses -- 1.1572 1.2619 7.4066 Frc consts -- 0.3425 0.3975 3.2606 IR Inten -- 0.0000 60.1644 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.13 0.00 0.00 0.08 0.00 -0.02 0.00 2 1 0.00 0.00 -0.21 0.00 0.00 0.56 0.36 -0.21 0.00 3 1 0.00 0.00 0.09 0.00 0.00 0.08 0.02 0.01 0.00 4 1 0.00 0.00 0.77 0.00 0.00 0.56 0.00 0.41 0.00 5 1 0.00 0.00 0.03 0.00 0.00 0.08 -0.02 0.01 0.00 6 1 0.00 0.00 -0.57 0.00 0.00 0.56 -0.36 -0.21 0.00 7 7 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.41 0.00 8 7 0.00 0.00 0.05 0.00 0.00 0.02 -0.35 -0.20 0.00 9 7 0.00 0.00 0.02 0.00 0.00 0.02 0.35 -0.20 0.00 10 5 0.00 0.00 -0.01 0.00 0.00 -0.09 -0.01 0.00 0.00 11 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 -0.01 0.00 12 5 0.00 0.00 -0.04 0.00 0.00 -0.09 0.01 0.00 0.00 10 11 12 E" E" A2" Frequencies -- 927.5498 927.5510 936.7660 Red. masses -- 1.4798 1.4798 1.4561 Frc consts -- 0.7501 0.7501 0.7528 IR Inten -- 0.0000 0.0000 235.6100 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.20 0.00 0.00 0.75 0.00 0.00 0.49 2 1 0.00 0.00 0.17 0.00 0.00 -0.05 0.00 0.00 -0.27 3 1 0.00 0.00 -0.55 0.00 0.00 -0.55 0.00 0.00 0.49 4 1 0.00 0.00 -0.05 0.00 0.00 0.18 0.00 0.00 -0.27 5 1 0.00 0.00 0.75 0.00 0.00 -0.20 0.00 0.00 0.49 6 1 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 -0.27 7 7 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.06 8 7 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.06 9 7 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.06 10 5 0.00 0.00 -0.16 0.00 0.00 0.04 0.00 0.00 -0.10 11 5 0.00 0.00 0.04 0.00 0.00 -0.16 0.00 0.00 -0.10 12 5 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 -0.10 13 14 15 ?A ?A ?A Frequencies -- 944.5362 944.5404 944.8871 Red. masses -- 1.6476 1.6476 5.7230 Frc consts -- 0.8660 0.8660 3.0105 IR Inten -- 0.0042 0.0043 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.13 0.00 0.68 0.04 0.00 0.00 0.42 0.00 2 1 0.18 0.26 0.00 -0.04 0.12 0.00 -0.01 0.01 0.00 3 1 -0.33 0.38 0.00 0.16 -0.48 0.00 -0.37 -0.20 0.00 4 1 0.08 -0.09 0.00 0.31 0.02 0.00 0.00 -0.01 0.00 5 1 0.37 0.57 0.00 -0.02 0.22 0.00 0.37 -0.21 0.00 6 1 -0.17 0.17 0.00 0.06 -0.23 0.00 0.01 0.01 0.00 7 7 0.01 -0.09 0.00 0.05 0.02 0.00 0.00 0.01 0.00 8 7 -0.07 0.00 0.00 -0.04 -0.06 0.00 -0.01 0.00 0.00 9 7 0.04 0.03 0.00 -0.07 0.05 0.00 0.01 0.00 0.00 10 5 0.08 0.08 0.00 -0.09 0.09 0.00 0.34 -0.20 0.00 11 5 0.03 -0.13 0.00 0.11 0.03 0.00 0.00 0.39 0.00 12 5 -0.12 0.02 0.00 -0.04 -0.11 0.00 -0.34 -0.20 0.00 16 17 18 A2' E' E' Frequencies -- 1051.8135 1080.5333 1080.5375 Red. masses -- 1.0305 1.2591 1.2590 Frc consts -- 0.6717 0.8661 0.8661 IR Inten -- 0.0000 0.1995 0.2005 Atom AN X Y Z X Y Z X Y Z 1 1 0.49 0.00 0.00 -0.50 0.01 0.00 -0.13 -0.05 0.00 2 1 -0.15 -0.26 0.00 0.05 0.16 0.00 0.31 0.51 0.00 3 1 -0.25 0.43 0.00 -0.22 0.30 0.00 0.15 -0.34 0.00 4 1 0.30 0.00 0.00 0.60 0.01 0.00 0.16 -0.04 0.00 5 1 -0.25 -0.43 0.00 -0.11 -0.09 0.00 -0.24 -0.44 0.00 6 1 -0.15 0.26 0.00 0.20 -0.39 0.00 -0.24 0.36 0.00 7 7 0.02 0.00 0.00 0.09 0.01 0.00 0.02 -0.03 0.00 8 7 -0.01 0.02 0.00 0.01 -0.07 0.00 -0.06 0.05 0.00 9 7 -0.01 -0.02 0.00 -0.02 0.04 0.00 0.05 0.08 0.00 10 5 0.00 0.01 0.00 -0.05 0.02 0.00 0.00 -0.03 0.00 11 5 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.01 -0.05 0.00 12 5 0.00 -0.01 0.00 -0.04 0.00 0.00 -0.02 -0.03 0.00 19 20 21 A2' A2' E' Frequencies -- 1245.2456 1313.9412 1400.1008 Red. masses -- 4.3453 1.4681 1.9467 Frc consts -- 3.9699 1.4933 2.2483 IR Inten -- 0.0000 0.0000 10.7638 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 0.00 0.00 -0.25 0.00 0.00 0.45 -0.03 0.00 2 1 -0.19 -0.33 0.00 -0.26 -0.44 0.00 0.15 0.09 0.00 3 1 0.14 -0.25 0.00 0.12 -0.21 0.00 0.23 -0.25 0.00 4 1 0.38 0.00 0.00 0.51 0.00 0.00 0.59 -0.02 0.00 5 1 0.14 0.25 0.00 0.12 0.21 0.00 0.15 0.05 0.00 6 1 -0.19 0.33 0.00 -0.26 0.44 0.00 0.27 -0.34 0.00 7 7 0.15 0.00 0.00 -0.11 0.00 0.00 -0.07 -0.02 0.00 8 7 -0.07 0.13 0.00 0.05 -0.09 0.00 0.02 0.07 0.00 9 7 -0.07 -0.13 0.00 0.05 0.09 0.00 0.06 -0.06 0.00 10 5 -0.14 -0.25 0.00 0.01 0.01 0.00 0.04 -0.08 0.00 11 5 0.29 0.00 0.00 -0.01 0.00 0.00 -0.20 -0.02 0.00 12 5 -0.14 0.25 0.00 0.01 -0.01 0.00 -0.03 0.15 0.00 22 23 24 E' E' E' Frequencies -- 1400.1170 1492.1006 1492.1025 Red. masses -- 1.9467 4.2353 4.2351 Frc consts -- 2.2484 5.5556 5.5554 IR Inten -- 10.7537 494.0599 494.0927 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 -0.10 0.00 0.06 -0.19 0.00 0.24 0.05 0.00 2 1 -0.27 -0.52 0.00 -0.31 -0.50 0.00 0.00 -0.18 0.00 3 1 0.10 -0.32 0.00 -0.21 0.08 0.00 -0.03 -0.22 0.00 4 1 -0.16 -0.09 0.00 -0.16 0.09 0.00 -0.59 -0.02 0.00 5 1 -0.20 -0.40 0.00 0.16 0.18 0.00 -0.13 0.15 0.00 6 1 0.16 -0.41 0.00 0.27 -0.34 0.00 -0.16 0.40 0.00 7 7 0.02 -0.08 0.00 0.07 0.09 0.00 0.27 -0.02 0.00 8 7 -0.08 0.02 0.00 -0.04 0.21 0.00 0.16 -0.14 0.00 9 7 0.05 0.05 0.00 0.12 0.25 0.00 0.12 0.02 0.00 10 5 0.11 0.16 0.00 -0.09 -0.24 0.00 -0.18 0.02 0.00 11 5 0.05 -0.07 0.00 -0.07 -0.17 0.00 -0.26 0.04 0.00 12 5 -0.12 0.10 0.00 -0.01 -0.22 0.00 -0.20 0.10 0.00 25 26 27 E' E' A1' Frequencies -- 2641.0543 2641.0547 2650.9742 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5152 4.5152 4.5585 IR Inten -- 283.6081 283.5761 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.21 0.00 0.00 0.78 0.00 0.00 0.57 0.00 2 1 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 3 1 0.50 0.29 0.00 0.50 0.29 0.00 -0.50 -0.29 0.00 4 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 0.68 -0.39 0.00 -0.18 0.10 0.00 0.50 -0.29 0.00 6 1 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 5 -0.06 0.04 0.00 0.02 -0.01 0.00 -0.05 0.03 0.00 11 5 0.00 0.02 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 12 5 -0.05 -0.03 0.00 -0.05 -0.03 0.00 0.05 0.03 0.00 28 29 30 A1' E' E' Frequencies -- 3641.2578 3643.0777 3643.0788 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4119 8.4149 8.4149 IR Inten -- 0.0000 39.7050 39.6941 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.50 -0.29 0.00 0.68 -0.39 0.00 -0.18 0.10 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.58 0.00 0.00 -0.21 0.00 0.00 0.79 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.04 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 8 7 0.04 0.02 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 9 7 -0.04 0.02 0.00 -0.05 0.03 0.00 0.01 -0.01 0.00 10 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 5 and mass 11.00931 Atom 11 has atomic number 5 and mass 11.00931 Atom 12 has atomic number 5 and mass 11.00931 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.55909 342.55909 685.11818 X 0.08556 0.99633 0.00000 Y 0.99633 -0.08556 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.25284 0.25284 0.12642 Rotational constants (GHZ): 5.26841 5.26841 2.63420 Zero-point vibrational energy 245760.5 (Joules/Mol) 58.73817 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.15 416.16 580.95 755.15 755.15 (Kelvin) 1019.77 1019.83 1051.96 1243.68 1334.54 1334.54 1347.80 1358.98 1358.98 1359.48 1513.32 1554.64 1554.65 1791.63 1890.47 2014.43 2014.45 2146.80 2146.80 3799.88 3799.88 3814.16 5238.95 5241.57 5241.57 Zero-point correction= 0.093605 (Hartree/Particle) Thermal correction to Energy= 0.098819 Thermal correction to Enthalpy= 0.099763 Thermal correction to Gibbs Free Energy= 0.067169 Sum of electronic and zero-point Energies= -242.590983 Sum of electronic and thermal Energies= -242.585769 Sum of electronic and thermal Enthalpies= -242.584825 Sum of electronic and thermal Free Energies= -242.617419 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.010 20.456 68.601 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.328 Vibrational 60.233 14.495 7.180 Vibration 1 0.686 1.694 1.478 Vibration 2 0.686 1.694 1.478 Vibration 3 0.769 1.462 0.949 Vibration 4 0.880 1.195 0.599 Vibration 5 0.880 1.195 0.599 Q Log10(Q) Ln(Q) Total Bot 0.127228D-30 -30.895418 -71.139328 Total V=0 0.144513D+13 12.159907 27.999221 Vib (Bot) 0.262066D-42 -42.581590 -98.047734 Vib (Bot) 1 0.661435D+00 -0.179513 -0.413344 Vib (Bot) 2 0.661407D+00 -0.179531 -0.413385 Vib (Bot) 3 0.440193D+00 -0.356357 -0.820541 Vib (Bot) 4 0.306169D+00 -0.514038 -1.183617 Vib (Bot) 5 0.306169D+00 -0.514039 -1.183618 Vib (V=0) 0.297670D+01 0.473735 1.090816 Vib (V=0) 1 0.132915D+01 0.123575 0.284543 Vib (V=0) 2 0.132913D+01 0.123568 0.284526 Vib (V=0) 3 0.116616D+01 0.066758 0.153717 Vib (V=0) 4 0.108629D+01 0.035947 0.082771 Vib (V=0) 5 0.108629D+01 0.035947 0.082771 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169166D+05 4.228313 9.736051 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000073317 0.000000000 -0.000050262 2 1 0.000026283 0.000000000 -0.000012575 3 1 -0.000006870 0.000000000 0.000088626 4 1 -0.000024031 0.000000000 -0.000016475 5 1 0.000080187 0.000000000 -0.000038364 6 1 -0.000002252 0.000000000 0.000029049 7 7 -0.000000381 0.000000000 -0.000000261 8 7 -0.000000036 0.000000000 0.000000461 9 7 0.000000417 0.000000000 -0.000000199 10 5 -0.000182508 0.000000000 0.000087317 11 5 0.000166872 0.000000000 0.000114398 12 5 0.000015635 0.000000000 -0.000201715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201715 RMS 0.000064346 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 H 2 H 1 0.000021( 1) 3 H 2 0.000060( 2) 1 0.000237( 12) 4 H 3 0.000076( 3) 2 0.000259( 13) 1 0.000000( 22) 0 5 H 4 0.000050( 4) 3 0.000352( 14) 2 0.000000( 23) 0 6 H 1 -0.000013( 5) 2 -0.000126( 15) 3 0.000000( 24) 0 7 N 4 0.000000( 6) 3 0.000000( 16) 2 0.000000( 25) 0 8 N 7 0.000000( 7) 4 0.000468( 17) 3 0.000000( 26) 0 9 N 7 -0.000176( 8) 4 0.000468( 18) 3 0.000000( 27) 0 10 B 8 -0.000106( 9) 7 -0.000467( 19) 4 0.000000( 28) 0 11 B 9 -0.000106( 10) 7 -0.000467( 20) 10 0.000000( 29) 0 12 B 9 -0.000106( 11) 7 -0.000467( 21) 4 0.000000( 30) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000467756 RMS 0.000218358 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 --- 0.00387 0.00906 0.01379 0.01590 0.02114 Eigenvalues --- 0.02334 0.04394 0.05111 0.07779 0.14142 Eigenvalues --- 0.14341 0.24389 0.30812 0.31902 0.42189 Eigenvalues --- 0.43189 0.46700 0.54465 0.65534 0.80649 Eigenvalues --- 1.26231 1.75313 2.65187 3.97695 4.74542 Eigenvalues --- 5.18954 7.63521 20.39568 32.47965 53.89471 Angle between quadratic step and forces= 64.19 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.80020 0.00002 0.00000 -0.00001 -0.00001 4.80019 B2 4.80020 0.00006 0.00000 -0.00001 -0.00001 4.80019 B3 4.80020 0.00008 0.00000 -0.00001 -0.00001 4.80019 B4 4.80020 0.00005 0.00000 -0.00001 -0.00001 4.80019 B5 4.80020 -0.00001 0.00000 -0.00001 -0.00001 4.80019 B6 1.90813 0.00000 0.00000 -0.00007 -0.00007 1.90806 B7 4.61339 0.00000 0.00000 -0.00010 -0.00010 4.61328 B8 4.61339 -0.00018 0.00000 -0.00010 -0.00010 4.61328 B9 2.70358 -0.00011 0.00000 -0.00019 -0.00019 2.70339 B10 2.70358 -0.00011 0.00000 -0.00019 -0.00019 2.70339 B11 2.70358 -0.00011 0.00000 -0.00019 -0.00019 2.70339 A1 2.24911 0.00024 0.00000 0.00008 0.00008 2.24919 A2 1.93968 0.00026 0.00000 -0.00008 -0.00008 1.93960 A3 2.24911 0.00035 0.00000 0.00008 0.00008 2.24919 A4 1.93968 -0.00013 0.00000 -0.00008 -0.00008 1.93960 A5 1.12456 0.00000 0.00000 0.00004 0.00004 1.12459 A6 2.61799 0.00047 0.00000 0.00000 0.00000 2.61799 A7 2.61799 0.00047 0.00000 0.00000 0.00000 2.61799 A8 0.54871 -0.00047 0.00000 -0.00008 -0.00008 0.54863 A9 1.59590 -0.00047 0.00000 -0.00008 -0.00008 1.59583 A10 0.54871 -0.00047 0.00000 -0.00008 -0.00008 0.54863 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000468 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.000186 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-1.086081D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-103|Freq|RB3LYP|6-31G(d,p)|B3H6N3|HZ6415|18 -May-2018|1||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |Borazine Frequency3||0,1|H|H,1,B1|H,2,B2,1,A1|H,3,B3,2,A2,1,D1,0|H,4, B4,3,A3,2,D2,0|H,1,B5,2,A4,3,D3,0|N,4,B6,3,A5,2,D4,0|N,7,B7,4,A6,3,D5, 0|N,7,B8,4,A7,3,D6,0|B,8,B9,7,A8,4,D7,0|B,9,B10,7,A9,10,D8,0|B,9,B11,7 ,A10,4,D9,0||B1=2.54015652|B2=2.54015652|B3=2.54015652|B4=2.54015652|B 5=2.54015652|B6=1.00973887|B7=2.44129934|B8=2.44129934|B9=1.43067323|B 10=1.43067323|B11=1.43067323|A1=128.86451107|A2=111.13548893|A3=128.86 451107|A4=111.13548893|A5=64.43225554|A6=150.|A7=150.|A8=31.43861214|A 9=91.43861214|A10=31.43861214|D1=0.|D2=0.|D3=0.|D4=0.|D5=-180.|D6=0.|D 7=0.|D8=0.|D9=0.||Version=EM64W-G09RevD.01|State=1-A1'|HF=-242.684588| RMSD=2.354e-009|RMSF=6.435e-005|ZeroPoint=0.0936052|Thermal=0.0988192| Dipole=0.,0.,0.|DipoleDeriv=-0.2891474,0.,-0.1086434,0.,-0.1248673,0., -0.1086434,0.,-0.2051487,0.1374451,0.,0.021303,0.,0.2573195,0.,0.02134 66,0.,0.1718172,-0.1320753,0.,0.0179671,0.,-0.1248763,0.,0.0179689,0., -0.3622297,0.1447609,0.,-0.0255561,0.,0.2573357,0.,-0.0255343,0.,0.164 5106,-0.3202204,0.,0.090702,0.,-0.1248763,0.,0.0907002,0.,-0.1740846,0 .1816922,0.,0.0042416,0.,0.2573195,0.,0.0041979,0.,0.1275701,-0.865747 7,0.,0.3167034,0.,-0.4850605,0.,0.3167034,0.,-1.1106099,-1.3235863,0., -0.0523087,0.,-0.4850336,0.,-0.0523038,0.,-0.652661,-0.7750739,0.,-0.2 643476,0.,-0.4850336,0.,-0.2643525,0.,-1.2011734,1.0190932,0.,0.076264 ,0.,0.3525911,0.,0.0762621,0.,1.1421527,1.0453085,0.,-0.0914355,0.,0.3 52565,0.,-0.0914364,0.,1.1159436,1.1774507,0.,0.0150444,0.,0.3525911,0 .,0.0150462,0.,0.9837953|Polar=62.44474,0.,27.6386385,-0.0007924,0.,62 .4453526|PG=D03H [3C2(H1B1.N1H1)]|NImag=0||0.18064150,0.,0.02097787,0. 09407336,0.,0.10790780,0.00023916,0.,-0.00048896,0.39511994,0.,-0.0029 1322,0.,0.,0.01852401,-0.00132748,0.,0.00163342,-0.16258343,0.,0.13307 378,0.00013504,0.,-0.00106104,0.00197141,0.,0.00090732,0.04462130,0.,- 0.00048507,0.,0.,-0.00291325,0.,0.,0.02097787,-0.00014172,0.,-0.000834 23,0.00006894,0.,-0.00009939,-0.01554207,0.,0.24392799,0.00008274,0.,- 0.00006762,-0.00076628,0.,-0.00096456,0.00207140,0.,0.00026964,0.33938 670,0.,-0.00055776,0.,0.,0.00127884,0.,0.,-0.00291322,0.,0.,0.01852401 ,-0.00006758,0.,0.00013500,0.00078126,0.,0.00040765,-0.00056888,0.,-0. 00019881,0.19476103,0.,0.18880701,-0.00111272,0.,0.00034064,0.00006340 ,0.,0.00005645,-0.00007111,0.,0.00026074,-0.00000442,0.,0.00107181,0.2 0756114,0.,-0.00048507,0.,0.,-0.00055776,0.,0.,-0.00048507,0.,0.,-0.00 291325,0.,0.,0.02097787,-0.00057868,0.,0.00041353,0.00005641,0.,0.0001 5435,0.00118006,0.,-0.00062809,0.00023343,0.,0.00187644,-0.07853130,0. ,0.08098815,0.00084125,0.,-0.00156023,0.00003487,0.,0.00142718,0.00018 048,0.,0.00001119,0.00019345,0.,-0.00133534,0.00049818,0.,0.00147684,0 .05778370,0.,-0.00291322,0.,0.,0.00127994,0.,0.,-0.00055776,0.,0.,0.00 127775,0.,0.,-0.00291325,0.,0.,0.01852401,-0.00072171,0.,0.00103134,-0 .00031873,0.,-0.00039364,0.00001114,0.,0.00003727,0.00041040,0.,-0.000 55194,0.00063846,0.,0.00137385,-0.03217610,0.,0.47041001,0.00052966,0. ,-0.00171998,-0.00245487,0.,-0.00390333,-0.00094133,0.,0.00258414,-0.3 2836477,0.,-0.18442166,0.00155252,0.,0.02504842,-0.00416718,0.,-0.0036 9818,0.71612774,0.,-0.00048834,0.,0.,0.00436747,0.,0.,0.01118152,0.,0. ,-0.01932378,0.,0.,0.01118152,0.,0.,0.00436747,0.,0.,0.07161735,-0.001 71998,0.,0.00185947,-0.00436012,0.,-0.00122859,0.02601249,0.,-0.009129 67,-0.18442198,0.,-0.18577558,0.00162007,0.,-0.01162352,-0.00324139,0. ,0.00048372,0.08107536,0.,0.65344356,-0.01987730,0.,0.01075244,0.00232 655,0.,-0.00050772,0.00301657,0.,0.00028416,0.00204302,0.,0.00176326,- 0.01946529,0.,-0.01531768,-0.06170915,0.,0.03046941,0.02819829,0.,-0.0 4531711,0.59890128,0.,0.01118152,0.,0.,0.00436772,0.,0.,-0.00048834,0. ,0.,0.00436747,0.,0.,0.01118152,0.,0.,-0.01932378,0.,0.,0.00800230,0., 0.,0.07161735,-0.01267591,0.,0.00980630,-0.00005092,0.,-0.00600989,0.0 0028416,0.,-0.00062743,0.00130647,0.,-0.00572648,0.00811067,0.,0.00939 429,0.03046973,0.,-0.45243120,-0.02799338,0.,-0.03088088,-0.01339464,0 .,0.77067001,0.00530012,0.,-0.02240899,-0.38113686,0.,0.15395400,0.003 21828,0.,-0.00065834,-0.00368388,0.,0.00352105,0.00003748,0.,0.0014358 2,-0.00511392,0.,0.00282541,-0.04785546,0.,0.00140746,0.01563328,0.,0. 03524779,0.73932793,0.,0.01118152,0.,0.,-0.01932378,0.,0.,0.01118152,0 .,0.,0.00436772,0.,0.,-0.00048834,0.,0.,0.00436772,0.,0.,0.00800230,0. ,0.,0.00800230,0.,0.,0.07161735,0.00101937,0.,-0.01537112,0.15395368,0 .,-0.13300349,-0.02408669,0.,-0.01328928,0.00397784,0.,0.00000054,0.00 143582,0.,0.00235166,0.00236862,0.,0.00143058,-0.01591628,0.,0.0451728 7,0.05257152,0.,-0.01831588,-0.06768072,0.,0.63024337,0.00069782,0.,0. 00101167,0.00000973,0.,-0.00111702,-0.00408189,0.,0.00095031,0.0044011 4,0.,-0.02784549,-0.19138216,0.,0.07011669,0.00848339,0.,0.00679699,-0 .10586171,0.,0.04990655,-0.24025648,0.,-0.10551402,-0.00617833,0.,-0.0 1905824,0.55267189,0.,0.00369243,0.,0.,-0.00035651,0.,0.,0.00369241,0. ,0.,-0.00187560,0.,0.,-0.04288129,0.,0.,-0.00187554,0.,0.,-0.04746568, 0.,0.,-0.04746530,0.,0.,-0.00397913,0.,0.,0.13266763,0.00480213,0.,-0. 00250076,-0.00111773,0.,-0.00179296,-0.00284087,0.,0.00227946,0.003506 44,0.,-0.00847729,0.07011644,0.,-0.07837140,-0.02455518,0.,-0.01256102 ,0.00278620,0.,-0.28507042,-0.05839664,0.,-0.15067791,-0.01905902,0.,- 0.03689440,-0.00933528,0.,0.53762869,-0.16734682,0.,-0.08399325,0.0003 8854,0.,0.02922750,-0.00421857,0.,-0.00196365,-0.00037462,0.,0.0013396 3,0.00150776,0.,-0.00038632,0.00528338,0.,-0.00401580,-0.01271012,0.,0 .02283015,-0.26308487,0.,0.08798664,-0.10209715,0.,-0.02136968,-0.0387 7504,0.,-0.02356399,0.54947408,0.,-0.04288129,0.,0.,-0.00187618,0.,0., 0.00369243,0.,0.,-0.00035651,0.,0.,0.00369241,0.,0.,-0.00187624,0.,0., -0.00397913,0.,0.,-0.04746568,0.,0.,-0.04746530,0.,0.,0.00292346,0.,0. ,0.13266763,-0.08399350,0.,-0.10240674,-0.00212400,0.,-0.00446461,0.00 182681,0.,0.00241562,0.00133892,0.,-0.00140861,-0.00417750,0.,-0.00331 019,0.02733547,0.,-0.00935797,0.02282937,0.,-0.03036260,0.04086628,0., -0.12784726,0.02574770,0.,-0.28883724,0.01006550,0.,0.04773930,0.01118 153,0.,0.54082651,-0.00012961,0.,0.00512200,-0.01579736,0.,-0.01516873 ,-0.04590134,0.,0.01387651,-0.01498665,0.,0.01100034,0.00081657,0.,-0. 00473451,-0.00231018,0.,-0.00022090,-0.24404921,0.,0.05620667,-0.04572 043,0.,-0.00377285,-0.21745064,0.,-0.06721292,0.02026819,0.,0.05765588 ,0.03195279,0.,-0.05089848,0.53330526,0.,0.00369243,0.,0.,-0.00187554, 0.,0.,-0.04288129,0.,0.,-0.00187624,0.,0.,0.00369241,0.,0.,-0.00035651 ,0.,0.,-0.04746568,0.,0.,-0.00397913,0.,0.,-0.04746530,0.,0.,0.0029242 7,0.,0.,0.00292264,0.,0.,0.13266763,0.00133154,0.,-0.00167333,0.016183 43,0.,0.01171974,0.01387676,0.,-0.22385222,-0.02035093,0.,0.01091205,- 0.00094333,0.,-0.00261899,-0.00022019,0.,0.00052695,0.10332703,0.,-0.1 4688293,-0.00377207,0.,0.00264771,-0.11433030,0.,-0.17348375,0.0240210 7,0.,-0.01130646,-0.01727429,0.,-0.02298601,-0.00184853,0.,0.55699532| |0.00007332,0.,0.00005026,-0.00002628,0.,0.00001257,0.00000687,0.,-0.0 0008863,0.00002403,0.,0.00001647,-0.00008019,0.,0.00003836,0.00000225, 0.,-0.00002905,0.00000038,0.,0.00000026,0.00000004,0.,-0.00000046,-0.0 0000042,0.,0.00000020,0.00018251,0.,-0.00008732,-0.00016687,0.,-0.0001 1440,-0.00001564,0.,0.00020171|||@ IT IS WELL TO REMEMBER THAT MAN IS A PART OF NATURE AND THAT HIS WORKS, WHATEVER THEY MAY BE, ARE NO MORE "UNNATURAL" THAN THE FLIGHT OF AN EAGLE OR THE PASSAGE OF A TORNADO. -- CHARLES MCCARRY IN "THE GREAT SOUTHWEST" Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 18 14:53:15 2018.