Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4200. 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=H:\Y3C Inorganic\PROJECT\lkb_borata_freq.chk 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; ----------------------------- Boratabenzene Frequency (C2v) ----------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C 0. 1.27747 -0.72067 C 0. -1.27747 -0.72067 C 0. -1.21977 0.67703 C 0. 0. 1.3749 C 0. 1.21977 0.67703 H 0. 2.28282 -1.15959 H 0. 0. -2.7513 H 0. -2.28282 -1.15959 H 0. -2.1418 1.27098 H 0. 0. 2.46655 H 0. 2.1418 1.27098 B 0. 0. -1.53277 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 6 0 0.000000 1.277469 -0.720668 2 6 0 0.000000 -1.277469 -0.720668 3 6 0 0.000000 -1.219773 0.677034 4 6 0 0.000000 0.000000 1.374902 5 6 0 0.000000 1.219773 0.677034 6 1 0 0.000000 2.282818 -1.159585 7 1 0 0.000000 0.000000 -2.751299 8 1 0 0.000000 -2.282818 -1.159585 9 1 0 0.000000 -2.141796 1.270984 10 1 0 0.000000 0.000000 2.466554 11 1 0 0.000000 2.141796 1.270984 12 5 0 0.000000 0.000000 -1.532769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.554938 0.000000 3 C 2.861781 1.398892 0.000000 4 C 2.454250 2.454250 1.405299 0.000000 5 C 1.398892 2.861781 2.439546 1.405299 0.000000 6 H 1.096984 3.587240 3.954910 3.410994 2.122082 7 H 2.399039 2.399039 3.638862 4.126201 3.638862 8 H 3.587240 1.096984 2.122082 3.410994 3.954910 9 H 3.957026 2.171115 1.096769 2.144316 3.413638 10 H 3.433702 3.433702 2.165693 1.091652 2.165693 11 H 2.171115 3.957026 3.413638 2.144316 1.096769 12 B 1.513749 1.513749 2.524099 2.907671 2.524099 6 7 8 9 10 6 H 0.000000 7 H 2.782950 0.000000 8 H 4.565636 2.782950 0.000000 9 H 5.048255 4.556978 2.434657 0.000000 10 H 4.284874 5.217853 4.284874 2.452892 0.000000 11 H 2.434657 4.556978 5.048255 4.283592 2.452892 12 B 2.313120 1.218530 2.313120 3.528218 3.999323 11 12 11 H 0.000000 12 B 3.528218 0.000000 Stoichiometry C5H6B(1-) Framework group C2V[C2(HBCH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 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 6 0 0.000000 1.277469 -0.720668 2 6 0 0.000000 -1.277469 -0.720668 3 6 0 0.000000 -1.219773 0.677034 4 6 0 0.000000 0.000000 1.374902 5 6 0 0.000000 1.219773 0.677034 6 1 0 0.000000 2.282818 -1.159585 7 1 0 0.000000 0.000000 -2.751299 8 1 0 0.000000 -2.282818 -1.159585 9 1 0 0.000000 -2.141796 1.270984 10 1 0 0.000000 0.000000 2.466554 11 1 0 0.000000 2.141796 1.270984 12 5 0 0.000000 0.000000 -1.532769 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5104313 5.3408613 2.7121607 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 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 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 18 symmetry adapted basis functions of B1 symmetry. There are 38 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 188.3734732104 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 1.21D-03 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. 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) = -219.020529809 A.U. after 13 cycles NFock= 13 Conv=0.79D-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=33413429. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.70D-15 3.70D-09 XBig12= 1.12D+02 7.56D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.70D-15 3.70D-09 XBig12= 2.29D+01 1.73D+00. 27 vectors produced by pass 2 Test12= 7.70D-15 3.70D-09 XBig12= 1.64D-01 9.70D-02. 27 vectors produced by pass 3 Test12= 7.70D-15 3.70D-09 XBig12= 5.27D-04 4.82D-03. 27 vectors produced by pass 4 Test12= 7.70D-15 3.70D-09 XBig12= 1.19D-06 1.58D-04. 26 vectors produced by pass 5 Test12= 7.70D-15 3.70D-09 XBig12= 1.06D-09 4.77D-06. 7 vectors produced by pass 6 Test12= 7.70D-15 3.70D-09 XBig12= 9.12D-13 1.74D-07. 2 vectors produced by pass 7 Test12= 7.70D-15 3.70D-09 XBig12= 9.05D-16 5.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 170 with 27 vectors. Isotropic polarizability for W= 0.000000 65.47 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 (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -9.98369 -9.98368 -9.97446 -9.94513 -9.94512 Alpha occ. eigenvalues -- -6.47347 -0.60434 -0.51956 -0.46080 -0.36651 Alpha occ. eigenvalues -- -0.32174 -0.28940 -0.20944 -0.20375 -0.18988 Alpha occ. eigenvalues -- -0.16872 -0.13208 -0.09171 -0.08388 -0.03493 Alpha occ. eigenvalues -- 0.01093 Alpha virt. eigenvalues -- 0.21469 0.23249 0.26833 0.31515 0.33505 Alpha virt. eigenvalues -- 0.35290 0.35787 0.37027 0.41017 0.45214 Alpha virt. eigenvalues -- 0.48963 0.50935 0.51657 0.61205 0.61754 Alpha virt. eigenvalues -- 0.67918 0.69096 0.73828 0.76097 0.78817 Alpha virt. eigenvalues -- 0.80228 0.80421 0.81753 0.82602 0.83743 Alpha virt. eigenvalues -- 0.85615 0.86862 0.93698 0.98932 1.00632 Alpha virt. eigenvalues -- 1.01162 1.03225 1.03475 1.05596 1.11342 Alpha virt. eigenvalues -- 1.13403 1.16343 1.18817 1.26624 1.28277 Alpha virt. eigenvalues -- 1.30655 1.39455 1.39743 1.40915 1.48841 Alpha virt. eigenvalues -- 1.55973 1.58330 1.61771 1.62215 1.63740 Alpha virt. eigenvalues -- 1.75572 1.84680 1.86781 2.00385 2.06995 Alpha virt. eigenvalues -- 2.07252 2.08976 2.11648 2.11754 2.15283 Alpha virt. eigenvalues -- 2.18609 2.20395 2.28185 2.36371 2.45645 Alpha virt. eigenvalues -- 2.48158 2.50336 2.52034 2.52996 2.53629 Alpha virt. eigenvalues -- 2.58812 2.59224 2.60336 2.66664 2.66838 Alpha virt. eigenvalues -- 2.67677 2.73899 2.74820 2.77916 2.81006 Alpha virt. eigenvalues -- 2.88050 2.91968 2.93075 3.13356 3.19432 Alpha virt. eigenvalues -- 3.24209 3.31677 3.41437 3.42267 3.50919 Alpha virt. eigenvalues -- 3.62028 3.66262 3.86819 4.07537 4.38381 Alpha virt. eigenvalues -- 4.41717 4.61098 4.68170 4.95138 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.812407 -0.011675 -0.031112 -0.037434 0.574257 0.310599 2 C -0.011675 4.812407 0.574257 -0.037434 -0.031112 0.003112 3 C -0.031112 0.574257 4.860669 0.528611 -0.039823 0.000831 4 C -0.037434 -0.037434 0.528611 4.989896 0.528611 0.008782 5 C 0.574257 -0.031112 -0.039823 0.528611 4.860669 -0.043590 6 H 0.310599 0.003112 0.000831 0.008782 -0.043590 0.840840 7 H -0.026246 -0.026246 0.001131 0.001585 0.001131 -0.002399 8 H 0.003112 0.310599 -0.043590 0.008782 0.000831 -0.000154 9 H 0.000211 -0.052631 0.322527 -0.070242 0.007298 0.000018 10 H 0.006208 0.006208 -0.054933 0.339880 -0.054933 -0.000283 11 H -0.052631 0.000211 0.007298 -0.070242 0.322527 -0.016094 12 B 0.559846 0.559846 -0.017500 -0.078069 -0.017500 -0.060571 7 8 9 10 11 12 1 C -0.026246 0.003112 0.000211 0.006208 -0.052631 0.559846 2 C -0.026246 0.310599 -0.052631 0.006208 0.000211 0.559846 3 C 0.001131 -0.043590 0.322527 -0.054933 0.007298 -0.017500 4 C 0.001585 0.008782 -0.070242 0.339880 -0.070242 -0.078069 5 C 0.001131 0.000831 0.007298 -0.054933 0.322527 -0.017500 6 H -0.002399 -0.000154 0.000018 -0.000283 -0.016094 -0.060571 7 H 0.957610 -0.002399 -0.000189 0.000012 -0.000189 0.320892 8 H -0.002399 0.840840 -0.016094 -0.000283 0.000018 -0.060571 9 H -0.000189 -0.016094 0.836216 -0.009966 -0.000270 0.009115 10 H 0.000012 -0.000283 -0.009966 0.803974 -0.009966 0.000678 11 H -0.000189 0.000018 -0.000270 -0.009966 0.836216 0.009115 12 B 0.320892 -0.060571 0.009115 0.000678 0.009115 3.844715 Mulliken charges: 1 1 C -0.107543 2 C -0.107543 3 C -0.108367 4 C -0.112724 5 C -0.108367 6 H -0.041091 7 H -0.224694 8 H -0.041091 9 H -0.025995 10 H -0.026595 11 H -0.025995 12 B -0.069996 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.148634 2 C -0.148634 3 C -0.134361 4 C -0.139320 5 C -0.134361 12 B -0.294690 APT charges: 1 1 C -0.221003 2 C -0.221003 3 C 0.134510 4 C -0.261019 5 C 0.134510 6 H -0.093333 7 H -0.278439 8 H -0.093333 9 H -0.095491 10 H -0.073008 11 H -0.095491 12 B 0.163099 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.314336 2 C -0.314336 3 C 0.039019 4 C -0.334026 5 C 0.039019 12 B -0.115340 Electronic spatial extent (au): = 498.8790 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.8467 Tot= 2.8467 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9732 YY= -43.8526 ZZ= -49.9631 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2898 YY= 1.4104 ZZ= -4.7001 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 28.3834 XYY= 0.0000 XXY= 0.0000 XXZ= 2.6201 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.6534 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.1655 YYYY= -364.7367 ZZZZ= -431.1196 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.9398 XXZZ= -73.2444 YYZZ= -124.8703 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.883734732104D+02 E-N=-8.921786521868D+02 KE= 2.169336096023D+02 Symmetry A1 KE= 1.339790868202D+02 Symmetry A2 KE= 2.150408091597D+00 Symmetry B1 KE= 3.751808425749D+00 Symmetry B2 KE= 7.705230626473D+01 Exact polarizability: 26.847 0.000 83.377 0.000 0.000 86.199 Approx polarizability: 40.291 0.000 136.510 0.000 0.000 142.510 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 --- -13.0215 -0.0002 0.0007 0.0010 14.9001 18.1396 Low frequencies --- 371.3424 404.2362 565.2634 Diagonal vibrational polarizability: 2.8288808 1.9695810 2.9991178 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 B1 A2 B2 Frequencies -- 371.3424 404.2355 565.2634 Red. masses -- 2.6888 3.2176 5.7651 Frc consts -- 0.2185 0.3098 1.0853 IR Inten -- 2.2997 0.0000 0.1575 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.00 0.23 0.00 0.00 0.00 0.22 -0.21 2 6 0.14 0.00 0.00 -0.23 0.00 0.00 0.00 0.22 0.21 3 6 0.08 0.00 0.00 0.22 0.00 0.00 0.00 -0.23 0.21 4 6 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 0.00 5 6 0.08 0.00 0.00 -0.22 0.00 0.00 0.00 -0.23 -0.21 6 1 0.35 0.00 0.00 0.36 0.00 0.00 0.00 0.34 0.06 7 1 -0.62 0.00 0.00 0.00 0.00 0.00 0.00 -0.29 0.00 8 1 0.35 0.00 0.00 -0.36 0.00 0.00 0.00 0.34 -0.06 9 1 0.20 0.00 0.00 0.52 0.00 0.00 0.00 -0.31 0.08 10 1 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 0.21 0.00 11 1 0.20 0.00 0.00 -0.52 0.00 0.00 0.00 -0.31 -0.08 12 5 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.00 4 5 6 A1 B1 B1 Frequencies -- 568.4815 607.8027 710.6238 Red. masses -- 6.2901 1.4157 2.2956 Frc consts -- 1.1977 0.3081 0.6830 IR Inten -- 0.0891 11.3917 3.2563 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.29 -0.01 0.10 0.00 0.00 -0.09 0.00 0.00 2 6 0.00 0.29 -0.01 0.10 0.00 0.00 -0.09 0.00 0.00 3 6 0.00 0.20 0.03 -0.05 0.00 0.00 0.18 0.00 0.00 4 6 0.00 0.00 0.32 0.12 0.00 0.00 -0.14 0.00 0.00 5 6 0.00 -0.20 0.03 -0.05 0.00 0.00 0.18 0.00 0.00 6 1 0.00 -0.18 0.21 -0.31 0.00 0.00 -0.50 0.00 0.00 7 1 0.00 0.00 -0.37 -0.54 0.00 0.00 -0.19 0.00 0.00 8 1 0.00 0.18 0.21 -0.31 0.00 0.00 -0.50 0.00 0.00 9 1 0.00 0.02 -0.24 -0.45 0.00 0.00 -0.08 0.00 0.00 10 1 0.00 0.00 0.32 -0.27 0.00 0.00 -0.58 0.00 0.00 11 1 0.00 -0.02 -0.24 -0.45 0.00 0.00 -0.08 0.00 0.00 12 5 0.00 0.00 -0.39 -0.01 0.00 0.00 0.13 0.00 0.00 7 8 9 B1 A2 B1 Frequencies -- 757.3002 814.1652 873.4148 Red. masses -- 1.2409 1.2468 1.4373 Frc consts -- 0.4193 0.4869 0.6460 IR Inten -- 7.3989 0.0000 27.6656 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 -0.07 0.00 0.00 0.06 0.00 0.00 2 6 -0.04 0.00 0.00 0.07 0.00 0.00 0.06 0.00 0.00 3 6 0.01 0.00 0.00 0.08 0.00 0.00 0.05 0.00 0.00 4 6 0.12 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 5 6 0.01 0.00 0.00 -0.08 0.00 0.00 0.05 0.00 0.00 6 1 0.28 0.00 0.00 0.55 0.00 0.00 -0.29 0.00 0.00 7 1 0.36 0.00 0.00 0.00 0.00 0.00 0.77 0.00 0.00 8 1 0.28 0.00 0.00 -0.55 0.00 0.00 -0.29 0.00 0.00 9 1 -0.09 0.00 0.00 -0.43 0.00 0.00 -0.28 0.00 0.00 10 1 -0.82 0.00 0.00 0.00 0.00 0.00 0.20 0.00 0.00 11 1 -0.09 0.00 0.00 0.43 0.00 0.00 -0.28 0.00 0.00 12 5 -0.06 0.00 0.00 0.00 0.00 0.00 -0.17 0.00 0.00 10 11 12 A1 B2 A1 Frequencies -- 906.4200 917.4712 950.6783 Red. masses -- 3.5401 1.2941 6.0022 Frc consts -- 1.7136 0.6418 3.1961 IR Inten -- 0.1164 0.8661 0.3386 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.25 -0.04 0.00 -0.06 0.00 0.00 0.13 -0.09 2 6 0.00 -0.25 -0.04 0.00 -0.06 0.00 0.00 -0.13 -0.09 3 6 0.00 -0.02 0.06 0.00 -0.04 0.06 0.00 0.31 -0.18 4 6 0.00 0.00 0.13 0.00 0.03 0.00 0.00 0.00 0.22 5 6 0.00 0.02 0.06 0.00 -0.04 -0.06 0.00 -0.31 -0.18 6 1 0.00 0.43 0.33 0.00 -0.10 -0.08 0.00 0.21 0.15 7 1 0.00 0.00 -0.30 0.00 0.94 0.00 0.00 0.00 0.32 8 1 0.00 -0.43 0.33 0.00 -0.10 0.08 0.00 -0.21 0.15 9 1 0.00 0.04 0.17 0.00 0.00 0.12 0.00 0.25 -0.26 10 1 0.00 0.00 0.14 0.00 0.19 0.00 0.00 0.00 0.20 11 1 0.00 -0.04 0.17 0.00 0.00 -0.12 0.00 -0.25 -0.26 12 5 0.00 0.00 -0.28 0.00 0.10 0.00 0.00 0.00 0.32 13 14 15 A2 B1 A1 Frequencies -- 950.9785 960.1477 1012.2268 Red. masses -- 1.3068 1.1660 2.3534 Frc consts -- 0.6963 0.6333 1.4207 IR Inten -- 0.0000 1.8346 3.9250 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.00 0.05 0.00 0.00 0.00 0.02 -0.10 2 6 -0.08 0.00 0.00 0.05 0.00 0.00 0.00 -0.02 -0.10 3 6 0.09 0.00 0.00 -0.06 0.00 0.00 0.00 -0.13 0.00 4 6 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.25 5 6 -0.09 0.00 0.00 -0.06 0.00 0.00 0.00 0.13 0.00 6 1 -0.45 0.00 0.00 -0.38 0.00 0.00 0.00 -0.14 -0.48 7 1 0.00 0.00 0.00 0.15 0.00 0.00 0.00 0.00 0.05 8 1 0.45 0.00 0.00 -0.38 0.00 0.00 0.00 0.14 -0.48 9 1 -0.53 0.00 0.00 0.53 0.00 0.00 0.00 -0.31 -0.25 10 1 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 0.26 11 1 0.53 0.00 0.00 0.53 0.00 0.00 0.00 0.31 -0.25 12 5 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.05 16 17 18 B2 B2 A1 Frequencies -- 1084.7919 1175.1278 1179.7064 Red. masses -- 1.3621 1.0800 1.1585 Frc consts -- 0.9444 0.8787 0.9499 IR Inten -- 3.3302 0.9543 1.0072 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.08 0.00 0.00 0.02 0.00 0.01 -0.04 2 6 0.00 0.04 0.08 0.00 0.00 -0.02 0.00 -0.01 -0.04 3 6 0.00 0.04 -0.04 0.00 -0.03 -0.03 0.00 0.05 0.05 4 6 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 0.00 0.01 5 6 0.00 0.04 0.04 0.00 -0.03 0.03 0.00 -0.05 0.05 6 1 0.00 -0.15 -0.52 0.00 -0.08 -0.18 0.00 -0.15 -0.42 7 1 0.00 0.25 0.00 0.00 -0.09 0.00 0.00 0.00 -0.02 8 1 0.00 -0.15 0.52 0.00 -0.08 0.18 0.00 0.15 -0.42 9 1 0.00 -0.08 -0.24 0.00 -0.24 -0.37 0.00 0.31 0.45 10 1 0.00 -0.43 0.00 0.00 0.72 0.00 0.00 0.00 0.01 11 1 0.00 -0.08 0.24 0.00 -0.24 0.37 0.00 -0.31 0.45 12 5 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 19 20 21 B2 B2 A1 Frequencies -- 1227.9301 1333.1548 1448.9920 Red. masses -- 2.3661 2.2978 1.9937 Frc consts -- 2.1020 2.4062 2.4663 IR Inten -- 1.3859 30.7178 9.0753 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 0.02 0.00 -0.08 -0.17 0.00 0.09 0.15 2 6 0.00 0.09 -0.02 0.00 -0.08 0.17 0.00 -0.09 0.15 3 6 0.00 0.04 0.06 0.00 -0.02 -0.09 0.00 0.08 -0.01 4 6 0.00 -0.05 0.00 0.00 0.16 0.00 0.00 0.00 -0.04 5 6 0.00 0.04 -0.06 0.00 -0.02 0.09 0.00 -0.08 -0.01 6 1 0.00 0.24 0.35 0.00 0.19 0.43 0.00 -0.19 -0.49 7 1 0.00 0.62 0.00 0.00 0.16 0.00 0.00 0.00 -0.13 8 1 0.00 0.24 -0.35 0.00 0.19 -0.43 0.00 0.19 -0.49 9 1 0.00 -0.12 -0.21 0.00 -0.18 -0.35 0.00 -0.15 -0.38 10 1 0.00 0.07 0.00 0.00 -0.31 0.00 0.00 0.00 -0.06 11 1 0.00 -0.12 0.21 0.00 -0.18 0.35 0.00 0.15 -0.38 12 5 0.00 -0.32 0.00 0.00 0.05 0.00 0.00 0.00 -0.10 22 23 24 B2 B2 A1 Frequencies -- 1463.0277 1564.5032 1591.8577 Red. masses -- 2.0565 4.1831 4.2859 Frc consts -- 2.5934 6.0325 6.3988 IR Inten -- 13.8432 7.1632 40.1151 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.09 0.00 0.12 0.09 0.00 0.01 -0.19 2 6 0.00 0.04 0.09 0.00 0.12 -0.09 0.00 -0.01 -0.19 3 6 0.00 -0.05 -0.17 0.00 -0.20 -0.04 0.00 0.13 0.29 4 6 0.00 -0.05 0.00 0.00 0.37 0.00 0.00 0.00 -0.17 5 6 0.00 -0.05 0.17 0.00 -0.20 0.04 0.00 -0.13 0.29 6 1 0.00 0.09 -0.03 0.00 -0.07 -0.32 0.00 0.09 -0.02 7 1 0.00 0.20 0.00 0.00 0.09 0.00 0.00 0.00 0.05 8 1 0.00 0.09 0.03 0.00 -0.07 0.32 0.00 -0.09 -0.02 9 1 0.00 0.33 0.40 0.00 -0.06 0.20 0.00 -0.34 -0.46 10 1 0.00 0.56 0.00 0.00 -0.63 0.00 0.00 0.00 -0.18 11 1 0.00 0.33 -0.40 0.00 -0.06 -0.20 0.00 0.34 -0.46 12 5 0.00 -0.08 0.00 0.00 -0.15 0.00 0.00 0.00 0.06 25 26 27 A1 A1 B2 Frequencies -- 2446.6951 3028.3387 3030.3900 Red. masses -- 1.0948 1.0790 1.0825 Frc consts -- 3.8614 5.8299 5.8571 IR Inten -- 368.2063 108.7184 1.7328 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 -0.04 0.02 2 6 0.00 0.00 0.00 0.00 0.03 0.01 0.00 -0.04 -0.02 3 6 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 0.03 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.04 0.02 0.00 0.03 0.02 6 1 0.00 0.02 -0.02 0.00 0.43 -0.19 0.00 0.47 -0.21 7 1 0.00 0.00 0.99 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.00 -0.02 -0.02 0.00 -0.43 -0.19 0.00 0.47 0.21 9 1 0.00 -0.01 0.00 0.00 0.44 -0.27 0.00 -0.41 0.26 10 1 0.00 0.00 0.00 0.00 0.00 0.17 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 -0.44 -0.27 0.00 -0.41 -0.26 12 5 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 B2 A1 A1 Frequencies -- 3060.4948 3061.6232 3115.9679 Red. masses -- 1.0927 1.0884 1.0929 Frc consts -- 6.0305 6.0109 6.2517 IR Inten -- 378.0375 8.4555 113.4080 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 0.00 -0.04 0.02 0.00 -0.01 0.00 2 6 0.00 -0.04 -0.02 0.00 0.04 0.02 0.00 0.01 0.00 3 6 0.00 -0.04 0.03 0.00 0.03 -0.02 0.00 0.02 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.08 5 6 0.00 -0.04 -0.03 0.00 -0.03 -0.02 0.00 -0.02 -0.01 6 1 0.00 0.44 -0.20 0.00 0.48 -0.21 0.00 0.08 -0.04 7 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 8 1 0.00 0.44 0.20 0.00 -0.48 -0.21 0.00 -0.08 -0.04 9 1 0.00 0.43 -0.28 0.00 -0.35 0.23 0.00 -0.20 0.12 10 1 0.00 -0.01 0.00 0.00 0.00 -0.31 0.00 0.00 0.93 11 1 0.00 0.43 0.28 0.00 0.35 0.23 0.00 0.20 0.12 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 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 5 and mass 11.00931 Molecular mass: 77.05626 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 327.51360 337.91202 665.42562 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.26446 0.25632 0.13016 Rotational constants (GHZ): 5.51043 5.34086 2.71216 Zero-point vibrational energy 246330.0 (Joules/Mol) 58.87427 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 534.28 581.60 813.29 817.92 874.49 (Kelvin) 1022.43 1089.58 1171.40 1256.65 1304.13 1320.03 1367.81 1368.24 1381.44 1456.37 1560.77 1690.74 1697.33 1766.72 1918.11 2084.77 2104.97 2250.97 2290.33 3520.24 4357.10 4360.05 4403.36 4404.99 4483.18 Zero-point correction= 0.093822 (Hartree/Particle) Thermal correction to Energy= 0.098524 Thermal correction to Enthalpy= 0.099468 Thermal correction to Gibbs Free Energy= 0.066831 Sum of electronic and zero-point Energies= -218.926708 Sum of electronic and thermal Energies= -218.922006 Sum of electronic and thermal Enthalpies= -218.921062 Sum of electronic and thermal Free Energies= -218.953699 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 61.825 18.841 68.690 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 24.424 Vibrational 60.047 12.879 5.325 Vibration 1 0.743 1.531 1.074 Vibration 2 0.769 1.461 0.947 Vibration 3 0.921 1.106 0.513 Vibration 4 0.924 1.099 0.507 Vibration 5 0.967 1.015 0.436 Q Log10(Q) Ln(Q) Total Bot 0.181972D-30 -30.739996 -70.781456 Total V=0 0.260073D+13 12.415095 28.586813 Vib (Bot) 0.140914D-42 -42.851045 -98.668178 Vib (Bot) 1 0.489823D+00 -0.309961 -0.713711 Vib (Bot) 2 0.439551D+00 -0.356991 -0.822002 Vib (Bot) 3 0.273545D+00 -0.562972 -1.296290 Vib (Bot) 4 0.271137D+00 -0.566812 -1.305132 Vib (Bot) 5 0.243698D+00 -0.613148 -1.411826 Vib (V=0) 0.201393D+01 0.304045 0.700090 Vib (V=0) 1 0.119995D+01 0.079162 0.182278 Vib (V=0) 2 0.116574D+01 0.066600 0.153353 Vib (V=0) 3 0.106994D+01 0.029358 0.067599 Vib (V=0) 4 0.106878D+01 0.028890 0.066521 Vib (V=0) 5 0.105623D+01 0.023757 0.054703 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265869D+08 7.424667 17.095928 Rotational 0.485716D+05 4.686383 10.790795 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000428342 0.000202407 2 6 0.000000000 -0.000428342 0.000202407 3 6 0.000000000 0.000425892 -0.000040359 4 6 0.000000000 0.000000000 0.000160012 5 6 0.000000000 -0.000425892 -0.000040359 6 1 0.000000000 -0.000122509 -0.000063611 7 1 0.000000000 0.000000000 0.000031341 8 1 0.000000000 0.000122509 -0.000063611 9 1 0.000000000 -0.000091667 -0.000039312 10 1 0.000000000 0.000000000 -0.000074797 11 1 0.000000000 0.000091667 -0.000039312 12 5 0.000000000 0.000000000 -0.000234808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428342 RMS 0.000163319 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 --- 0.01112 0.01510 0.02382 0.02975 0.03441 Eigenvalues --- 0.04729 0.05129 0.05614 0.05847 0.06298 Eigenvalues --- 0.06760 0.08438 0.09285 0.14857 0.15616 Eigenvalues --- 0.17161 0.17536 0.17890 0.24068 0.32171 Eigenvalues --- 0.35447 0.54239 0.56493 0.75564 0.76825 Eigenvalues --- 0.85733 0.98092 0.98599 1.12392 1.16695 Angle between quadratic step and forces= 50.98 degrees. ClnCor: largest displacement from symmetrization is 2.59D-12 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.51D-28 for atom 7. TrRot= 0.000000 0.000000 0.000160 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 2.41407 0.00043 0.00000 0.00041 0.00041 2.41448 Z1 -1.36187 0.00020 0.00000 0.00030 0.00046 -1.36140 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 -2.41407 -0.00043 0.00000 -0.00041 -0.00041 -2.41448 Z2 -1.36187 0.00020 0.00000 0.00030 0.00046 -1.36140 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -2.30504 0.00043 0.00000 0.00065 0.00065 -2.30439 Z3 1.27941 -0.00004 0.00000 0.00009 0.00025 1.27966 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 2.59819 0.00016 0.00000 0.00071 0.00087 2.59906 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 2.30504 -0.00043 0.00000 -0.00065 -0.00065 2.30439 Z5 1.27941 -0.00004 0.00000 0.00009 0.00025 1.27966 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 4.31390 -0.00012 0.00000 -0.00045 -0.00045 4.31345 Z6 -2.19130 -0.00006 0.00000 -0.00087 -0.00071 -2.19201 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 -5.19920 0.00003 0.00000 -0.00004 0.00012 -5.19908 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 -4.31390 0.00012 0.00000 0.00045 0.00045 -4.31345 Z8 -2.19130 -0.00006 0.00000 -0.00087 -0.00071 -2.19201 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 -4.04741 -0.00009 0.00000 -0.00031 -0.00031 -4.04771 Z9 2.40181 -0.00004 0.00000 -0.00092 -0.00076 2.40105 X10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z10 4.66111 -0.00007 0.00000 0.00042 0.00058 4.66169 X11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y11 4.04741 0.00009 0.00000 0.00031 0.00031 4.04771 Z11 2.40181 -0.00004 0.00000 -0.00092 -0.00076 2.40105 X12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z12 -2.89651 -0.00023 0.00000 -0.00020 -0.00004 -2.89655 Item Value Threshold Converged? Maximum Force 0.000428 0.000450 YES RMS Force 0.000163 0.000300 YES Maximum Displacement 0.000874 0.001800 YES RMS Displacement 0.000395 0.001200 YES Predicted change in Energy=-7.515862D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-269|Freq|RB3LYP|6-31G(d,p)|C5H6B1(1-)|LKB10 |13-Oct-2013|0||# freq b3lyp/6-31g(d,p) geom=connectivity||Boratabenze ne Frequency (C2v)||-1,1|C,0.,1.277469,-0.720668|C,0.,-1.277469,-0.720 668|C,0.,-1.219773,0.677034|C,0.,0.,1.374902|C,0.,1.219773,0.677034|H, 0.,2.282818,-1.159585|H,0.,0.,-2.751299|H,0.,-2.282818,-1.159585|H,0., -2.141796,1.270984|H,0.,0.,2.466554|H,0.,2.141796,1.270984|B,0.,0.,-1. 532769||Version=EM64W-G09RevD.01|State=1-A1|HF=-219.0205298|RMSD=7.885 e-009|RMSF=1.633e-004|ZeroPoint=0.0938221|Thermal=0.0985237|Dipole=0., 0.,1.1199765|DipoleDeriv=-0.3110598,0.,0.,0.,0.0756457,-0.2598964,0.,0 .148514,-0.427594,-0.3110598,0.,0.,0.,0.0756457,0.2598964,0.,-0.148514 ,-0.427594,-0.1648325,0.,0.,0.,0.2913611,0.0047876,0.,0.1791144,0.2770 003,-0.2329725,0.,0.,0.,-0.4431912,0.,0.,0.,-0.1068923,-0.1648325,0.,0 .,0.,0.2913611,-0.0047876,0.,-0.1791144,0.2770003,0.0722038,0.,0.,0.,- 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192099,0.,0.,0.00241582,0.,0.,0.00651389,0.,0.,0.00012812,0.,0.,0.0065 1389,0.,0.,0.10752984,0.,-0.19582147,-0.05074970,0.,-0.19582147,0.0507 4970,0.,0.03012986,0.04879094,0.,-0.04889240,0.,0.,0.03012986,-0.04879 094,0.,-0.01038856,-0.00947790,0.,-0.03965580,0.,0.,-0.01038856,0.0094 7790,0.,0.00185837,-0.00267346,0.,-0.00110904,0.,0.,0.00185837,0.00267 346,0.,0.43810088,0.,-0.08703636,-0.12670331,0.,0.08703636,-0.12670331 ,0.,0.01845874,-0.01866286,0.,0.,-0.00102657,0.,-0.01845874,-0.0186628 6,0.,0.01487423,0.00868279,0.,0.,-0.18875267,0.,-0.01487423,0.00868279 ,0.,0.00004725,-0.00438860,0.,0.,0.00093475,0.,-0.00004725,-0.00438860 ,0.,0.,0.47098843||0.,-0.00042834,-0.00020241,0.,0.00042834,-0.0002024 1,0.,-0.00042589,0.00004036,0.,0.,-0.00016001,0.,0.00042589,0.00004036 ,0.,0.00012251,0.00006361,0.,0.,-0.00003134,0.,-0.00012251,0.00006361, 0.,0.00009167,0.00003931,0.,0.,0.00007480,0.,-0.00009167,0.00003931,0. ,0.,0.00023481|||@ Money is a good servant but a bad master. -- French Proverb Job cpu time: 0 days 0 hours 1 minutes 44.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 16:26:22 2013.