Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4800. 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 13-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\ag3611\Desktop\Aromaticity Comp\Borazine_FREQ_631G_SYMM.ch k Default route: MaxDisk=10GB ----------------------------------------- # freq b3lyp/6-31g(d,p) 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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 2.29141 1.32295 0. H 2.09511 -1.20961 0. H 0. -2.6459 0. H -2.09511 -1.20961 0. H -2.29141 1.32295 0. H 0. 2.41922 0. B -1.25656 0.72548 0. B 1.25656 0.72548 0. B 0. -1.45096 0. N 0. 1.40947 0. N -1.22064 -0.70474 0. N 1.22064 -0.70474 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.291413 1.322948 0.000000 2 1 0 2.095105 -1.209609 0.000000 3 1 0 0.000000 -2.645896 0.000000 4 1 0 -2.095105 -1.209609 0.000000 5 1 0 -2.291413 1.322948 0.000000 6 1 0 0.000000 2.419218 0.000000 7 5 0 -1.256564 0.725477 0.000000 8 5 0 1.256564 0.725477 0.000000 9 5 0 0.000000 -1.450955 0.000000 10 7 0 0.000000 1.409473 0.000000 11 7 0 -1.220639 -0.704737 0.000000 12 7 0 1.220639 -0.704737 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540154 0.000000 3 H 4.582826 2.540155 0.000000 4 H 5.065115 4.190210 2.540155 0.000000 5 H 4.582826 5.065115 4.582826 2.540154 0.000000 6 H 2.540154 4.190209 5.065114 4.190209 2.540154 7 B 3.597932 3.870173 3.597931 2.108959 1.194941 8 B 1.194941 2.108959 3.597931 3.870173 3.597932 9 B 3.597932 2.108960 1.194941 2.108960 3.597932 10 N 2.293046 3.353961 4.055369 3.353961 2.293046 11 N 4.055369 3.353961 2.293046 1.009746 2.293047 12 N 2.293047 1.009746 2.293046 3.353961 4.055369 6 7 8 9 10 6 H 0.000000 7 B 2.108960 0.000000 8 B 2.108960 2.513128 0.000000 9 B 3.870173 2.513127 2.513127 0.000000 10 N 1.009745 1.430665 1.430665 2.860428 0.000000 11 N 3.353961 1.430665 2.860428 1.430664 2.441279 12 N 3.353961 2.860428 1.430665 1.430664 2.441279 11 12 11 N 0.000000 12 N 2.441278 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.291413 1.322948 0.000000 2 1 0 2.095105 -1.209609 0.000000 3 1 0 0.000000 -2.645896 0.000000 4 1 0 -2.095105 -1.209609 0.000000 5 1 0 -2.291413 1.322948 0.000000 6 1 0 0.000000 2.419219 0.000000 7 5 0 -1.256564 0.725477 0.000000 8 5 0 1.256564 0.725477 0.000000 9 5 0 0.000000 -1.450955 0.000000 10 7 0 0.000000 1.409473 0.000000 11 7 0 -1.220640 -0.704737 0.000000 12 7 0 1.220640 -0.704737 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684607 5.2684607 2.6342303 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 197.7437078282 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=33472998. 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) = -242.684581833 A.U. after 11 cycles NFock= 11 Conv=0.43D-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= 6.03D+00 6.59D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 1.44D-01 8.27D-02. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 2.24D-03 8.76D-03. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 2.15D-05 7.04D-04. 15 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 7.45D-08 3.79D-05. 10 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 2.37D-10 2.85D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 3.14D-13 7.67D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 103 with 15 vectors. Isotropic polarizability for W= 0.000000 50.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55131 Alpha occ. eigenvalues -- -0.52455 -0.52455 -0.43400 -0.43400 -0.43198 Alpha occ. eigenvalues -- -0.38648 -0.36130 -0.31994 -0.31994 -0.27590 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08953 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12498 0.16904 0.19643 0.19643 0.24252 Alpha virt. eigenvalues -- 0.27182 0.27182 0.28709 0.34562 0.34562 Alpha virt. eigenvalues -- 0.42110 0.45498 0.45498 0.47913 0.47913 Alpha virt. eigenvalues -- 0.50085 0.55303 0.55303 0.63678 0.67011 Alpha virt. eigenvalues -- 0.76392 0.76392 0.79019 0.79019 0.83802 Alpha virt. eigenvalues -- 0.83802 0.87427 0.88028 0.88499 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07220 1.07220 1.09347 Alpha virt. eigenvalues -- 1.11084 1.12903 1.20958 1.20958 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30855 1.30855 1.31037 1.42170 Alpha virt. eigenvalues -- 1.42170 1.49853 1.66269 1.74472 1.74472 Alpha virt. eigenvalues -- 1.80265 1.80265 1.84796 1.84796 1.91398 Alpha virt. eigenvalues -- 1.93278 1.93278 1.98908 2.14872 2.14872 Alpha virt. eigenvalues -- 2.29922 2.32515 2.33070 2.33070 2.34731 Alpha virt. eigenvalues -- 2.34731 2.35657 2.37693 2.37693 2.44112 Alpha virt. eigenvalues -- 2.47245 2.49617 2.49617 2.59835 2.59835 Alpha virt. eigenvalues -- 2.71120 2.71120 2.73525 2.90052 2.90052 Alpha virt. eigenvalues -- 2.90131 3.11327 3.14820 3.14820 3.15236 Alpha virt. eigenvalues -- 3.44218 3.44218 3.56573 3.62913 3.62913 Alpha virt. eigenvalues -- 4.02030 4.16619 4.16619 4.31305 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779578 -0.003444 -0.000098 0.000008 -0.000098 -0.003444 2 H -0.003444 0.455293 -0.003444 -0.000107 0.000008 -0.000107 3 H -0.000098 -0.003444 0.779578 -0.003444 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003444 0.455293 -0.003444 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003444 0.779578 -0.003444 6 H -0.003444 -0.000107 0.000008 -0.000107 -0.003444 0.455293 7 B 0.002907 0.000832 0.002907 -0.030040 0.383119 -0.030040 8 B 0.383119 -0.030040 0.002907 0.000832 0.002907 -0.030040 9 B 0.002907 -0.030040 0.383119 -0.030040 0.002907 0.000832 10 N -0.037326 0.002242 -0.000062 0.002242 -0.037326 0.356182 11 N -0.000062 0.002242 -0.037326 0.356182 -0.037326 0.002242 12 N -0.037326 0.356182 -0.037326 0.002242 -0.000062 0.002242 7 8 9 10 11 12 1 H 0.002907 0.383119 0.002907 -0.037326 -0.000062 -0.037326 2 H 0.000832 -0.030040 -0.030040 0.002242 0.002242 0.356182 3 H 0.002907 0.002907 0.383119 -0.000062 -0.037326 -0.037326 4 H -0.030040 0.000832 -0.030040 0.002242 0.356182 0.002242 5 H 0.383119 0.002907 0.002907 -0.037326 -0.037326 -0.000062 6 H -0.030040 -0.030040 0.000832 0.356182 0.002242 0.002242 7 B 3.477655 -0.009039 -0.009039 0.460182 0.460182 -0.017042 8 B -0.009039 3.477655 -0.009039 0.460182 -0.017042 0.460182 9 B -0.009039 -0.009039 3.477655 -0.017042 0.460182 0.460182 10 N 0.460182 0.460182 -0.017042 6.335077 -0.026637 -0.026637 11 N 0.460182 -0.017042 0.460182 -0.026637 6.335077 -0.026637 12 N -0.017042 0.460182 0.460182 -0.026637 -0.026637 6.335077 Mulliken charges: 1 1 H -0.086720 2 H 0.250384 3 H -0.086720 4 H 0.250384 5 H -0.086720 6 H 0.250384 7 B 0.307414 8 B 0.307414 9 B 0.307414 10 N -0.471078 11 N -0.471078 12 N -0.471078 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220694 8 B 0.220694 9 B 0.220694 10 N -0.220694 11 N -0.220694 12 N -0.220694 APT charges: 1 1 H -0.206405 2 H 0.188878 3 H -0.206399 4 H 0.188878 5 H -0.206405 6 H 0.188886 7 B 0.838012 8 B 0.838012 9 B 0.838005 10 N -0.820551 11 N -0.820505 12 N -0.820505 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 7 B 0.631607 8 B 0.631607 9 B 0.631606 10 N -0.631664 11 N -0.631627 12 N -0.631627 Electronic spatial extent (au): = 476.2598 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= -33.2435 YY= -33.2435 ZZ= -36.8213 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1926 YY= 1.1926 ZZ= -2.3852 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= -303.8710 YYYY= -303.8710 ZZZZ= -36.6047 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2903 XXZZ= -61.7551 YYZZ= -61.7551 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977437078282D+02 E-N=-9.594898503182D+02 KE= 2.403797008848D+02 Symmetry A1 KE= 1.512549949112D+02 Symmetry A2 KE= 2.950889343400D+00 Symmetry B1 KE= 8.093664385669D+01 Symmetry B2 KE= 5.237172773495D+00 Exact polarizability: 62.446 0.000 62.444 0.000 0.000 27.638 Approx polarizability: 84.827 0.000 84.827 0.000 0.000 40.288 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 --- -12.9003 -12.5774 -9.0861 -0.0110 0.0400 0.0624 Low frequencies --- 289.0932 289.1045 403.8867 Diagonal vibrational polarizability: 7.3633666 7.3623985 14.1876315 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 -- 289.0930 289.1044 403.8867 Red. masses -- 2.9290 2.9291 1.9266 Frc consts -- 0.1442 0.1442 0.1852 IR Inten -- 0.0000 0.0000 23.8501 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.14 0.00 0.00 0.68 0.00 0.00 0.53 2 1 0.00 0.00 0.25 0.00 0.00 -0.09 0.00 0.00 0.16 3 1 0.00 0.00 -0.52 0.00 0.00 -0.46 0.00 0.00 0.53 4 1 0.00 0.00 -0.05 0.00 0.00 0.26 0.00 0.00 0.16 5 1 0.00 0.00 0.66 0.00 0.00 -0.22 0.00 0.00 0.53 6 1 0.00 0.00 -0.20 0.00 0.00 -0.18 0.00 0.00 0.16 7 5 0.00 0.00 0.21 0.00 0.00 -0.07 0.00 0.00 0.10 8 5 0.00 0.00 -0.04 0.00 0.00 0.22 0.00 0.00 0.10 9 5 0.00 0.00 -0.17 0.00 0.00 -0.15 0.00 0.00 0.10 10 7 0.00 0.00 -0.18 0.00 0.00 -0.16 0.00 0.00 -0.13 11 7 0.00 0.00 -0.05 0.00 0.00 0.24 0.00 0.00 -0.13 12 7 0.00 0.00 0.23 0.00 0.00 -0.08 0.00 0.00 -0.13 4 5 6 E' E' E" Frequencies -- 524.8225 524.8237 708.8588 Red. masses -- 6.4521 6.4521 1.1571 Frc consts -- 1.0471 1.0471 0.3426 IR Inten -- 0.6378 0.6386 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.24 0.00 0.33 0.14 0.00 0.00 0.00 0.09 2 1 0.19 -0.24 0.00 -0.27 -0.01 0.00 0.00 0.00 0.77 3 1 -0.09 0.33 0.00 0.24 0.13 0.00 0.00 0.00 0.04 4 1 0.04 -0.18 0.00 -0.32 -0.15 0.00 0.00 0.00 -0.56 5 1 -0.16 0.28 0.00 0.29 0.06 0.00 0.00 0.00 -0.13 6 1 0.06 -0.34 0.00 -0.17 -0.13 0.00 0.00 0.00 -0.22 7 5 -0.28 0.07 0.00 0.15 -0.20 0.00 0.00 0.00 0.05 8 5 0.11 -0.08 0.00 0.30 0.20 0.00 0.00 0.00 -0.04 9 5 0.05 0.34 0.00 -0.12 0.13 0.00 0.00 0.00 -0.01 10 7 -0.06 -0.34 0.00 0.17 -0.13 0.00 0.00 0.00 0.02 11 7 -0.14 0.12 0.00 -0.30 -0.21 0.00 0.00 0.00 0.05 12 7 0.30 -0.04 0.00 -0.13 0.24 0.00 0.00 0.00 -0.07 7 8 9 E" A2" A1' Frequencies -- 708.8986 731.2199 864.3553 Red. masses -- 1.1571 1.2620 7.4068 Frc consts -- 0.3426 0.3976 3.2604 IR Inten -- 0.0000 60.1301 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.10 0.00 0.00 0.08 -0.02 -0.01 0.00 2 1 0.00 0.00 -0.20 0.00 0.00 0.56 -0.36 0.21 0.00 3 1 0.00 0.00 -0.13 0.00 0.00 0.08 0.00 0.02 0.00 4 1 0.00 0.00 -0.57 0.00 0.00 0.56 0.36 0.21 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 0.77 0.00 0.00 0.56 0.00 -0.41 0.00 7 5 0.00 0.00 -0.01 0.00 0.00 -0.09 0.01 0.00 0.00 8 5 0.00 0.00 -0.04 0.00 0.00 -0.09 -0.01 0.00 0.00 9 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 0.01 0.00 10 7 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 -0.41 0.00 11 7 0.00 0.00 0.05 0.00 0.00 0.02 0.35 0.20 0.00 12 7 0.00 0.00 0.02 0.00 0.00 0.02 -0.35 0.20 0.00 10 11 12 E" E" A2" Frequencies -- 927.7301 927.7311 936.9284 Red. masses -- 1.4790 1.4790 1.4550 Frc consts -- 0.7500 0.7500 0.7525 IR Inten -- 0.0000 0.0000 235.7287 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.34 0.00 0.00 0.70 0.00 0.00 0.49 2 1 0.00 0.00 0.18 0.00 0.00 -0.01 0.00 0.00 -0.28 3 1 0.00 0.00 -0.43 0.00 0.00 -0.65 0.00 0.00 0.49 4 1 0.00 0.00 -0.08 0.00 0.00 0.16 0.00 0.00 -0.27 5 1 0.00 0.00 0.78 0.00 0.00 -0.05 0.00 0.00 0.49 6 1 0.00 0.00 -0.10 0.00 0.00 -0.15 0.00 0.00 -0.27 7 5 0.00 0.00 -0.17 0.00 0.00 0.01 0.00 0.00 -0.10 8 5 0.00 0.00 0.07 0.00 0.00 -0.15 0.00 0.00 -0.10 9 5 0.00 0.00 0.09 0.00 0.00 0.14 0.00 0.00 -0.10 10 7 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.06 11 7 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.06 12 7 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.06 13 14 15 ?A ?A ?A Frequencies -- 944.4515 944.4562 944.8604 Red. masses -- 1.6472 1.6472 5.7233 Frc consts -- 0.8657 0.8657 3.0104 IR Inten -- 0.0042 0.0043 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.34 0.42 0.00 0.14 -0.45 0.00 -0.37 -0.20 0.00 2 1 0.18 0.25 0.00 -0.02 0.14 0.00 -0.01 0.01 0.00 3 1 0.13 -0.14 0.00 0.69 0.03 0.00 0.00 0.42 0.00 4 1 -0.18 0.18 0.00 0.04 -0.22 0.00 0.01 0.01 0.00 5 1 0.37 0.55 0.00 0.01 0.27 0.00 0.37 -0.21 0.00 6 1 0.06 -0.09 0.00 0.32 0.02 0.00 0.00 -0.01 0.00 7 5 0.09 0.07 0.00 -0.09 0.09 0.00 0.34 -0.20 0.00 8 5 -0.12 0.03 0.00 -0.05 -0.11 0.00 -0.34 -0.20 0.00 9 5 0.02 -0.13 0.00 0.11 0.02 0.00 0.00 0.40 0.00 10 7 0.01 -0.09 0.00 0.05 0.02 0.00 0.00 0.01 0.00 11 7 -0.07 0.00 0.00 -0.04 -0.06 0.00 -0.01 0.00 0.00 12 7 0.05 0.02 0.00 -0.06 0.06 0.00 0.01 0.00 0.00 16 17 18 A2' E' E' Frequencies -- 1051.8405 1080.5862 1080.5914 Red. masses -- 1.0305 1.2595 1.2594 Frc consts -- 0.6717 0.8665 0.8665 IR Inten -- 0.0000 0.1979 0.1984 Atom AN X Y Z X Y Z X Y Z 1 1 -0.25 0.43 0.00 -0.19 0.25 0.00 0.18 -0.37 0.00 2 1 -0.15 -0.26 0.00 0.09 0.23 0.00 0.30 0.48 0.00 3 1 0.49 0.00 0.00 -0.51 0.01 0.00 -0.06 -0.05 0.00 4 1 -0.15 0.26 0.00 0.16 -0.34 0.00 -0.27 0.42 0.00 5 1 -0.25 -0.43 0.00 -0.14 -0.15 0.00 -0.22 -0.42 0.00 6 1 0.30 0.00 0.00 0.61 0.00 0.00 0.08 -0.04 0.00 7 5 0.00 0.01 0.00 -0.05 0.02 0.00 0.01 -0.03 0.00 8 5 0.00 -0.01 0.00 -0.04 -0.01 0.00 -0.02 -0.03 0.00 9 5 -0.01 0.00 0.00 -0.02 0.01 0.00 0.00 -0.05 0.00 10 7 0.02 0.00 0.00 0.09 0.00 0.00 0.01 -0.04 0.00 11 7 -0.01 0.02 0.00 0.00 -0.06 0.00 -0.06 0.06 0.00 12 7 -0.01 -0.02 0.00 -0.01 0.05 0.00 0.06 0.07 0.00 19 20 21 A2' A2' E' Frequencies -- 1245.1374 1313.9892 1400.0568 Red. masses -- 4.3417 1.4684 1.9473 Frc consts -- 3.9659 1.4937 2.2490 IR Inten -- 0.0000 0.0000 10.8953 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 -0.25 0.00 0.12 -0.21 0.00 0.22 -0.24 0.00 2 1 -0.19 -0.33 0.00 -0.26 -0.44 0.00 0.16 0.11 0.00 3 1 -0.28 0.00 0.00 -0.24 0.00 0.00 0.45 -0.02 0.00 4 1 -0.19 0.33 0.00 -0.26 0.44 0.00 0.26 -0.33 0.00 5 1 0.14 0.25 0.00 0.12 0.21 0.00 0.15 0.07 0.00 6 1 0.38 0.00 0.00 0.51 0.00 0.00 0.59 -0.02 0.00 7 5 -0.14 -0.25 0.00 0.01 0.01 0.00 0.03 -0.09 0.00 8 5 -0.14 0.25 0.00 0.01 -0.01 0.00 -0.02 0.15 0.00 9 5 0.29 0.00 0.00 -0.01 0.00 0.00 -0.20 -0.02 0.00 10 7 0.15 0.00 0.00 -0.11 0.00 0.00 -0.07 -0.02 0.00 11 7 -0.07 0.13 0.00 0.05 -0.09 0.00 0.03 0.07 0.00 12 7 -0.07 -0.13 0.00 0.05 0.09 0.00 0.06 -0.06 0.00 22 23 24 E' E' E' Frequencies -- 1400.0738 1492.0852 1492.0869 Red. masses -- 1.9473 4.2305 4.2303 Frc consts -- 2.2490 5.5491 5.5489 IR Inten -- 10.8830 494.0118 494.0399 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.33 0.00 0.21 -0.06 0.00 0.01 0.23 0.00 2 1 0.27 0.52 0.00 0.31 0.51 0.00 -0.03 0.12 0.00 3 1 0.11 0.10 0.00 -0.09 0.18 0.00 -0.23 -0.07 0.00 4 1 -0.17 0.42 0.00 -0.25 0.29 0.00 0.19 -0.44 0.00 5 1 0.20 0.40 0.00 -0.15 -0.20 0.00 0.15 -0.13 0.00 6 1 0.14 0.09 0.00 0.22 -0.09 0.00 0.57 0.03 0.00 7 5 -0.12 -0.16 0.00 0.11 0.24 0.00 0.17 -0.05 0.00 8 5 0.12 -0.10 0.00 0.03 0.21 0.00 0.20 -0.13 0.00 9 5 -0.05 0.07 0.00 0.10 0.16 0.00 0.25 -0.06 0.00 10 7 -0.02 0.08 0.00 -0.10 -0.09 0.00 -0.26 0.03 0.00 11 7 0.08 -0.02 0.00 0.02 -0.19 0.00 -0.16 0.16 0.00 12 7 -0.06 -0.05 0.00 -0.13 -0.25 0.00 -0.10 0.01 0.00 25 26 27 E' E' A1' Frequencies -- 2640.9892 2640.9910 2650.9110 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5150 4.5150 4.5582 IR Inten -- 283.6242 283.5566 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.66 0.38 0.00 0.25 0.14 0.00 -0.50 -0.29 0.00 2 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 3 1 0.00 0.13 0.00 0.00 0.80 0.00 0.00 0.57 0.00 4 1 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 5 1 0.54 -0.32 0.00 -0.45 0.26 0.00 0.50 -0.29 0.00 6 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 7 5 -0.05 0.03 0.00 0.04 -0.02 0.00 -0.05 0.03 0.00 8 5 -0.06 -0.04 0.00 -0.02 -0.01 0.00 0.05 0.03 0.00 9 5 0.00 -0.01 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A1' E' E' Frequencies -- 3641.1822 3643.0044 3643.0054 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4115 8.4145 8.4146 IR Inten -- 0.0000 39.7013 39.6903 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 -0.19 0.11 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.50 -0.29 0.00 0.50 0.29 0.00 0.50 0.29 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.58 0.00 0.00 -0.21 0.00 0.00 0.79 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 11 7 0.04 0.02 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 12 7 -0.04 0.02 0.00 -0.05 0.03 0.00 0.01 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 5 and mass 11.00931 Atom 9 has atomic number 5 and mass 11.00931 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 7 and mass 14.00307 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.55570 342.55570 685.11139 X 0.30882 0.95112 0.00000 Y 0.95112 -0.30882 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.25285 0.25285 0.12642 Rotational constants (GHZ): 5.26846 5.26846 2.63423 Zero-point vibrational energy 245759.3 (Joules/Mol) 58.73789 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.94 415.96 581.10 755.10 755.10 (Kelvin) 1019.89 1019.95 1052.06 1243.61 1334.79 1334.80 1348.03 1358.85 1358.86 1359.44 1513.36 1554.72 1554.73 1791.47 1890.54 2014.37 2014.39 2146.78 2146.78 3799.79 3799.79 3814.06 5238.84 5241.46 5241.47 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= 0.067168 Sum of electronic and zero-point Energies= -242.590977 Sum of electronic and thermal Energies= -242.585763 Sum of electronic and thermal Enthalpies= -242.584819 Sum of electronic and thermal Free Energies= -242.617414 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.010 20.456 68.602 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.328 Vibrational 60.232 14.494 7.181 Vibration 1 0.686 1.694 1.479 Vibration 2 0.686 1.694 1.479 Vibration 3 0.769 1.462 0.948 Vibration 4 0.880 1.195 0.599 Vibration 5 0.880 1.195 0.599 Q Log10(Q) Ln(Q) Total Bot 0.127330D-30 -30.895068 -71.138523 Total V=0 0.144561D+13 12.160053 27.999556 Vib (Bot) 0.262281D-42 -42.581234 -98.046914 Vib (Bot) 1 0.661821D+00 -0.179260 -0.412760 Vib (Bot) 2 0.661791D+00 -0.179279 -0.412806 Vib (Bot) 3 0.440044D+00 -0.356504 -0.820881 Vib (Bot) 4 0.306197D+00 -0.513999 -1.183527 Vib (Bot) 5 0.306196D+00 -0.514001 -1.183531 Vib (V=0) 0.297774D+01 0.473887 1.091165 Vib (V=0) 1 0.132946D+01 0.123676 0.284774 Vib (V=0) 2 0.132944D+01 0.123668 0.284756 Vib (V=0) 3 0.116606D+01 0.066722 0.153632 Vib (V=0) 4 0.108631D+01 0.035953 0.082784 Vib (V=0) 5 0.108631D+01 0.035953 0.082784 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169164D+05 4.228307 9.736037 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000077367 0.000044668 0.000000000 2 1 -0.000030326 0.000017509 0.000000000 3 1 0.000000000 -0.000089336 0.000000000 4 1 0.000030326 0.000017509 0.000000000 5 1 -0.000077367 0.000044668 0.000000000 6 1 0.000000000 -0.000035017 0.000000000 7 5 0.000177433 -0.000102441 0.000000000 8 5 -0.000177433 -0.000102441 0.000000000 9 5 0.000000000 0.000204881 0.000000000 10 7 0.000000000 0.000018467 0.000000000 11 7 -0.000015993 -0.000009234 0.000000000 12 7 0.000015993 -0.000009234 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204881 RMS 0.000065526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00859 0.00859 0.01375 0.02645 0.03929 Eigenvalues --- 0.03929 0.04349 0.04707 0.04707 0.05459 Eigenvalues --- 0.05459 0.08135 0.08135 0.13845 0.16557 Eigenvalues --- 0.16557 0.17009 0.17465 0.22362 0.32873 Eigenvalues --- 0.32873 0.59999 0.60000 0.71549 0.74191 Eigenvalues --- 0.99783 0.99784 1.15109 1.15109 1.15354 Angle between quadratic step and forces= 16.71 degrees. ClnCor: largest displacement from symmetrization is 6.01D-09 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 3. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 4.33014 0.00008 0.00000 0.00007 0.00007 4.33021 Y1 2.50001 0.00004 0.00000 0.00004 0.00004 2.50005 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 3.95917 -0.00003 0.00000 -0.00010 -0.00010 3.95908 Y2 -2.28583 0.00002 0.00000 0.00006 0.00006 -2.28577 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -5.00002 -0.00009 0.00000 -0.00008 -0.00008 -5.00010 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -3.95917 0.00003 0.00000 0.00010 0.00010 -3.95908 Y4 -2.28583 0.00002 0.00000 0.00006 0.00006 -2.28577 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -4.33014 -0.00008 0.00000 -0.00007 -0.00007 -4.33021 Y5 2.50001 0.00004 0.00000 0.00004 0.00004 2.50005 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 4.57166 -0.00004 0.00000 -0.00011 -0.00011 4.57155 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -2.37456 0.00018 0.00000 0.00027 0.00027 -2.37429 Y7 1.37095 -0.00010 0.00000 -0.00015 -0.00015 1.37080 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 2.37456 -0.00018 0.00000 -0.00027 -0.00027 2.37429 Y8 1.37095 -0.00010 0.00000 -0.00015 -0.00015 1.37080 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 -2.74191 0.00020 0.00000 0.00031 0.00031 -2.74160 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y10 2.66352 0.00002 0.00000 -0.00003 -0.00003 2.66349 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 -2.30667 -0.00002 0.00000 0.00002 0.00002 -2.30665 Y11 -1.33176 -0.00001 0.00000 0.00001 0.00001 -1.33175 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 2.30667 0.00002 0.00000 -0.00002 -0.00002 2.30665 Y12 -1.33176 -0.00001 0.00000 0.00001 0.00001 -1.33175 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.000308 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-1.107609D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RB3LYP|6-31G(d,p)|B3H6N3|AG3611|13 -Oct-2013|0||# freq b3lyp/6-31g(d,p) geom=connectivity||Title Card Req uired||0,1|H,2.2914131617,1.32294772,0.|H,2.0951046876,-1.2096095411,0 .|H,0.,-2.6458962971,0.|H,-2.0951046876,-1.2096095411,0.|H,-2.29141316 17,1.32294772,0.|H,0.,2.419218225,0.|B,-1.2565638796,0.7254772085,0.|B ,1.2565638796,0.7254772085,0.|B,0.,-1.4509552741,0.|N,0.,1.409473,0.|N ,-1.2206396714,-0.7047369286,0.|N,1.2206396714,-0.7047369286,0.||Versi on=EM64W-G09RevD.01|State=1-A1'|HF=-242.6845818|RMSD=4.278e-009|RMSF=6 .553e-005|ZeroPoint=0.0936048|Thermal=0.0988189|Dipole=0.,0.,0.|Dipole Deriv=-0.3054247,-0.100845,0.,-0.1008484,-0.1888837,0.,0.,0.,-0.124907 ,0.1409279,0.023748,0.,0.0237044,0.1683229,0.,0.,0.,0.2573827,-0.13067 13,-0.0000193,0.,-0.000021,-0.3636282,0.,0.,0.,-0.124898,0.1409279,-0. 023748,0.,-0.0237044,0.1683229,0.,0.,0.,0.2573827,-0.3054246,0.100845, 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00010244,0.,0.00017743,0.00010244,0.,0.,-0.00020488,0.,0.,-0.00001847, 0.,0.00001599,0.00000923,0.,-0.00001599,0.00000923,0.|||@ I KNOW YOU BELIEVE YOU UNDERSTAND WHAT YOU THINK I SAID, BUT I AM NOT SURE YOU REALIZE THAT WHAT YOU HEARD IS NOT WHAT I MEANT. Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 17:59:21 2013.