Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4156. 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 19-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\jg2710\3rd year\Y3C\Week 2\Boratabenzene\jg2710_borat_freq .chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conver=9 -------------------------------------------------------------------- 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=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=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; ----------------- jg2710_borat_freq ----------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C 0. 1.2777 -0.72058 C 0. 1.21943 0.67704 C 0. 0. 1.3752 C 0. -1.21943 0.67704 C 0. -1.2777 -0.72058 H 0. 2.2826 -1.1601 H 0. 2.14197 1.27043 H 0. 0. 2.4667 H 0. -2.14197 1.27043 H 0. -2.2826 -1.1601 H 0. 0. -2.75139 B 0. 0. -1.53292 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 1.277695 -0.720584 2 6 0 0.000000 1.219428 0.677036 3 6 0 0.000000 0.000000 1.375204 4 6 0 0.000000 -1.219428 0.677036 5 6 0 0.000000 -1.277695 -0.720584 6 1 0 0.000000 2.282597 -1.160104 7 1 0 0.000000 2.141966 1.270430 8 1 0 0.000000 0.000000 2.466695 9 1 0 0.000000 -2.141966 1.270430 10 1 0 0.000000 -2.282597 -1.160104 11 1 0 0.000000 0.000000 -2.751391 12 5 0 0.000000 0.000000 -1.532919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398834 0.000000 3 C 2.454553 1.405149 0.000000 4 C 2.861637 2.438856 1.405149 0.000000 5 C 2.555390 2.861637 2.454553 1.398834 0.000000 6 H 1.096816 2.122596 3.411457 3.954651 3.587319 7 H 2.170507 1.096901 2.144527 3.413369 3.957047 8 H 3.433839 2.165614 1.091491 2.165614 3.433839 9 H 3.957047 3.413369 2.144527 1.096901 2.170507 10 H 3.587319 3.954651 3.411457 2.122596 1.096816 11 H 2.399309 3.638834 4.126595 3.638834 2.399309 12 B 1.514065 2.524065 2.908123 2.524065 1.514065 6 7 8 9 10 6 H 0.000000 7 H 2.434599 0.000000 8 H 4.285314 2.453379 0.000000 9 H 5.048193 4.283932 2.453379 0.000000 10 H 4.565194 5.048193 4.285314 2.434599 0.000000 11 H 2.782525 4.556650 5.218086 4.556650 2.782525 12 B 2.312842 3.528000 3.999614 3.528000 2.312842 11 12 11 H 0.000000 12 B 1.218472 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 1.277695 -0.720584 2 6 0 0.000000 1.219428 0.677036 3 6 0 0.000000 0.000000 1.375204 4 6 0 0.000000 -1.219428 0.677036 5 6 0 0.000000 -1.277695 -0.720584 6 1 0 0.000000 2.282597 -1.160104 7 1 0 0.000000 2.141966 1.270430 8 1 0 0.000000 0.000000 2.466695 9 1 0 0.000000 -2.141966 1.270430 10 1 0 0.000000 -2.282597 -1.160104 11 1 0 0.000000 0.000000 -2.751391 12 5 0 0.000000 0.000000 -1.532919 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5096465 5.3412509 2.7120710 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 188.3725328284 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -219.020522988 A.U. after 14 cycles NFock= 14 Conv=0.76D-09 -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=33414479. 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= 2.42D+01 1.83D+00. 27 vectors produced by pass 2 Test12= 7.70D-15 3.70D-09 XBig12= 2.14D-01 1.12D-01. 27 vectors produced by pass 3 Test12= 7.70D-15 3.70D-09 XBig12= 1.30D-03 7.82D-03. 27 vectors produced by pass 4 Test12= 7.70D-15 3.70D-09 XBig12= 3.80D-06 3.42D-04. 25 vectors produced by pass 5 Test12= 7.70D-15 3.70D-09 XBig12= 5.80D-09 2.03D-05. 6 vectors produced by pass 6 Test12= 7.70D-15 3.70D-09 XBig12= 5.65D-12 3.33D-07. 2 vectors produced by pass 7 Test12= 7.70D-15 3.70D-09 XBig12= 5.10D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.08D-15 Solved reduced A of dimension 168 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 -9.97444 -9.94511 -9.94510 Alpha occ. eigenvalues -- -6.47351 -0.60437 -0.51954 -0.46083 -0.36649 Alpha occ. eigenvalues -- -0.32170 -0.28949 -0.20936 -0.20372 -0.18995 Alpha occ. eigenvalues -- -0.16885 -0.13210 -0.09169 -0.08376 -0.03493 Alpha occ. eigenvalues -- 0.01094 Alpha virt. eigenvalues -- 0.21472 0.23249 0.26833 0.31518 0.33510 Alpha virt. eigenvalues -- 0.35289 0.35785 0.37026 0.41018 0.45221 Alpha virt. eigenvalues -- 0.48963 0.50923 0.51674 0.61209 0.61784 Alpha virt. eigenvalues -- 0.67923 0.69086 0.73807 0.76096 0.78831 Alpha virt. eigenvalues -- 0.80227 0.80420 0.81754 0.82592 0.83739 Alpha virt. eigenvalues -- 0.85613 0.86863 0.93700 0.98932 1.00624 Alpha virt. eigenvalues -- 1.01166 1.03236 1.03480 1.05600 1.11352 Alpha virt. eigenvalues -- 1.13413 1.16335 1.18820 1.26627 1.28280 Alpha virt. eigenvalues -- 1.30647 1.39442 1.39747 1.40914 1.48828 Alpha virt. eigenvalues -- 1.55973 1.58320 1.61784 1.62227 1.63728 Alpha virt. eigenvalues -- 1.75573 1.84654 1.86832 2.00410 2.06992 Alpha virt. eigenvalues -- 2.07255 2.08977 2.11661 2.11759 2.15268 Alpha virt. eigenvalues -- 2.18610 2.20395 2.28187 2.36344 2.45629 Alpha virt. eigenvalues -- 2.48178 2.50355 2.52050 2.53012 2.53654 Alpha virt. eigenvalues -- 2.58795 2.59188 2.60334 2.66648 2.66849 Alpha virt. eigenvalues -- 2.67680 2.73908 2.74837 2.77917 2.81020 Alpha virt. eigenvalues -- 2.88084 2.91980 2.93107 3.13327 3.19470 Alpha virt. eigenvalues -- 3.24202 3.31687 3.41497 3.42256 3.50885 Alpha virt. eigenvalues -- 3.62024 3.66279 3.86816 4.07555 4.38386 Alpha virt. eigenvalues -- 4.41708 4.61103 4.68164 4.95135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.812593 0.574409 -0.037406 -0.031099 -0.011783 0.310662 2 C 0.574409 4.860437 0.528388 -0.039742 -0.031099 -0.043544 3 C -0.037406 0.528388 4.990310 0.528388 -0.037406 0.008781 4 C -0.031099 -0.039742 0.528388 4.860437 0.574409 0.000827 5 C -0.011783 -0.031099 -0.037406 0.574409 4.812593 0.003115 6 H 0.310662 -0.043544 0.008781 0.000827 0.003115 0.840725 7 H -0.052679 0.322495 -0.070278 0.007307 0.000212 -0.016108 8 H 0.006201 -0.054931 0.340043 -0.054931 0.006201 -0.000283 9 H 0.000212 0.007307 -0.070278 0.322495 -0.052679 0.000018 10 H 0.003115 0.000827 0.008781 -0.043544 0.310662 -0.000154 11 H -0.026247 0.001129 0.001589 0.001129 -0.026247 -0.002386 12 B 0.559748 -0.017383 -0.078134 -0.017383 0.559748 -0.060627 7 8 9 10 11 12 1 C -0.052679 0.006201 0.000212 0.003115 -0.026247 0.559748 2 C 0.322495 -0.054931 0.007307 0.000827 0.001129 -0.017383 3 C -0.070278 0.340043 -0.070278 0.008781 0.001589 -0.078134 4 C 0.007307 -0.054931 0.322495 -0.043544 0.001129 -0.017383 5 C 0.000212 0.006201 -0.052679 0.310662 -0.026247 0.559748 6 H -0.016108 -0.000283 0.000018 -0.000154 -0.002386 -0.060627 7 H 0.836427 -0.009969 -0.000271 0.000018 -0.000189 0.009124 8 H -0.009969 0.803718 -0.009969 -0.000283 0.000012 0.000675 9 H -0.000271 -0.009969 0.836427 -0.016108 -0.000189 0.009124 10 H 0.000018 -0.000283 -0.016108 0.840725 -0.002386 -0.060627 11 H -0.000189 0.000012 -0.000189 -0.002386 0.957652 0.320823 12 B 0.009124 0.000675 0.009124 -0.060627 0.320823 3.844686 Mulliken charges: 1 1 C -0.107725 2 C -0.108294 3 C -0.112778 4 C -0.108294 5 C -0.107725 6 H -0.041027 7 H -0.026091 8 H -0.026484 9 H -0.026091 10 H -0.041027 11 H -0.224688 12 B -0.069775 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.148752 2 C -0.134385 3 C -0.139262 4 C -0.134385 5 C -0.148752 12 B -0.294463 APT charges: 1 1 C -0.221352 2 C 0.134981 3 C -0.261615 4 C 0.134981 5 C -0.221352 6 H -0.093122 7 H -0.095706 8 H -0.072751 9 H -0.095706 10 H -0.093122 11 H -0.278530 12 B 0.163295 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.314474 2 C 0.039275 3 C -0.334366 4 C 0.039275 5 C -0.314474 12 B -0.115235 Electronic spatial extent (au): = 498.8885 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.8456 Tot= 2.8456 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9730 YY= -43.8547 ZZ= -49.9598 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2895 YY= 1.4078 ZZ= -4.6973 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 28.3869 XYY= 0.0000 XXY= 0.0000 XXZ= 2.6205 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.6396 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.1654 YYYY= -364.7243 ZZZZ= -431.1267 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.9373 XXZZ= -73.2482 YYZZ= -124.8739 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.883725328284D+02 E-N=-8.921768453590D+02 KE= 2.169336957750D+02 Symmetry A1 KE= 1.339790764083D+02 Symmetry A2 KE= 2.150425620531D+00 Symmetry B1 KE= 3.751896327267D+00 Symmetry B2 KE= 7.705229741889D+01 Exact polarizability: 26.846 0.000 83.368 0.000 0.000 86.203 Approx polarizability: 40.287 0.000 136.482 0.000 0.000 142.529 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 --- -7.2680 -0.0009 -0.0008 -0.0005 3.1395 4.5361 Low frequencies --- 371.2965 404.4163 565.0828 Diagonal vibrational polarizability: 2.8337595 1.9701781 3.0009026 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 -- 371.2965 404.4163 565.0828 Red. masses -- 2.6876 3.2194 5.7676 Frc consts -- 0.2183 0.3102 1.0851 IR Inten -- 2.3045 0.0000 0.1557 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 0.08 0.00 0.00 -0.22 0.00 0.00 0.00 0.23 0.22 3 6 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.00 4 6 0.08 0.00 0.00 0.22 0.00 0.00 0.00 0.23 -0.22 5 6 0.14 0.00 0.00 -0.23 0.00 0.00 0.00 -0.22 -0.21 6 1 0.35 0.00 0.00 0.36 0.00 0.00 0.00 -0.34 -0.06 7 1 0.20 0.00 0.00 -0.52 0.00 0.00 0.00 0.31 0.08 8 1 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 9 1 0.20 0.00 0.00 0.52 0.00 0.00 0.00 0.31 -0.08 10 1 0.35 0.00 0.00 -0.36 0.00 0.00 0.00 -0.34 0.06 11 1 -0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.29 0.00 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 -- 568.3386 607.6609 710.6885 Red. masses -- 6.2921 1.4179 2.2825 Frc consts -- 1.1975 0.3085 0.6792 IR Inten -- 0.0886 11.4086 3.3474 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 -0.20 0.03 -0.05 0.00 0.00 0.18 0.00 0.00 3 6 0.00 0.00 0.32 0.12 0.00 0.00 -0.14 0.00 0.00 4 6 0.00 0.20 0.03 -0.05 0.00 0.00 0.18 0.00 0.00 5 6 0.00 0.29 -0.01 0.10 0.00 0.00 -0.09 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 -0.02 -0.24 -0.45 0.00 0.00 -0.08 0.00 0.00 8 1 0.00 0.00 0.31 -0.28 0.00 0.00 -0.59 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 0.18 0.21 -0.31 0.00 0.00 -0.50 0.00 0.00 11 1 0.00 0.00 -0.37 -0.54 0.00 0.00 -0.18 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 -- 755.8930 814.6866 873.4731 Red. masses -- 1.2428 1.2467 1.4375 Frc consts -- 0.4184 0.4875 0.6462 IR Inten -- 7.1849 0.0000 27.8589 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 0.01 0.00 0.00 -0.08 0.00 0.00 0.05 0.00 0.00 3 6 0.12 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 4 6 0.01 0.00 0.00 0.08 0.00 0.00 0.05 0.00 0.00 5 6 -0.04 0.00 0.00 0.07 0.00 0.00 0.06 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 -0.09 0.00 0.00 0.43 0.00 0.00 -0.28 0.00 0.00 8 1 -0.82 0.00 0.00 0.00 0.00 0.00 0.19 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 0.28 0.00 0.00 -0.55 0.00 0.00 -0.29 0.00 0.00 11 1 0.36 0.00 0.00 0.00 0.00 0.00 0.77 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 -- 905.9390 917.2042 950.7272 Red. masses -- 3.5401 1.2954 6.0052 Frc consts -- 1.7119 0.6421 3.1981 IR Inten -- 0.1171 0.8671 0.3365 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 0.02 0.06 0.00 -0.04 -0.06 0.00 -0.31 -0.18 3 6 0.00 0.00 0.13 0.00 0.03 0.00 0.00 0.00 0.22 4 6 0.00 -0.02 0.06 0.00 -0.04 0.06 0.00 0.31 -0.18 5 6 0.00 -0.25 -0.04 0.00 -0.06 0.00 0.00 -0.13 -0.09 6 1 0.00 0.43 0.33 0.00 -0.10 -0.08 0.00 0.21 0.15 7 1 0.00 -0.04 0.17 0.00 0.00 -0.12 0.00 -0.25 -0.26 8 1 0.00 0.00 0.14 0.00 0.19 0.00 0.00 0.00 0.20 9 1 0.00 0.04 0.17 0.00 0.00 0.12 0.00 0.25 -0.26 10 1 0.00 -0.43 0.33 0.00 -0.10 0.08 0.00 -0.21 0.15 11 1 0.00 0.00 -0.30 0.00 0.94 0.00 0.00 0.00 0.32 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 -- 951.3716 960.3899 1012.2724 Red. masses -- 1.3066 1.1663 2.3593 Frc consts -- 0.6968 0.6338 1.4244 IR Inten -- 0.0000 1.8178 3.9347 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 0.09 0.00 0.00 0.06 0.00 0.00 0.00 0.13 0.00 3 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.25 4 6 -0.09 0.00 0.00 0.06 0.00 0.00 0.00 -0.13 0.00 5 6 0.08 0.00 0.00 -0.05 0.00 0.00 0.00 -0.02 -0.10 6 1 0.45 0.00 0.00 0.38 0.00 0.00 0.00 -0.14 -0.48 7 1 -0.53 0.00 0.00 -0.53 0.00 0.00 0.00 0.31 -0.25 8 1 0.00 0.00 0.00 0.32 0.00 0.00 0.00 0.00 0.26 9 1 0.53 0.00 0.00 -0.53 0.00 0.00 0.00 -0.31 -0.25 10 1 -0.45 0.00 0.00 0.38 0.00 0.00 0.00 0.14 -0.48 11 1 0.00 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 0.05 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 -- 1084.7863 1175.1189 1179.8389 Red. masses -- 1.3624 1.0797 1.1584 Frc consts -- 0.9446 0.8784 0.9501 IR Inten -- 3.3528 0.9438 1.0098 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 -0.04 0.00 -0.03 0.03 0.00 -0.05 0.05 3 6 0.00 0.09 0.00 0.00 0.05 0.00 0.00 0.00 0.01 4 6 0.00 -0.04 0.04 0.00 -0.03 -0.03 0.00 0.05 0.05 5 6 0.00 -0.04 -0.08 0.00 0.00 -0.02 0.00 -0.01 -0.04 6 1 0.00 0.15 0.52 0.00 -0.08 -0.18 0.00 -0.15 -0.42 7 1 0.00 0.08 -0.24 0.00 -0.24 0.37 0.00 -0.31 0.45 8 1 0.00 0.43 0.00 0.00 0.72 0.00 0.00 0.00 0.01 9 1 0.00 0.08 0.24 0.00 -0.24 -0.37 0.00 0.31 0.45 10 1 0.00 0.15 -0.52 0.00 -0.08 0.18 0.00 0.15 -0.42 11 1 0.00 -0.26 0.00 0.00 -0.09 0.00 0.00 0.00 -0.02 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 -- 1227.4731 1333.4530 1449.0059 Red. masses -- 2.3768 2.2852 1.9902 Frc consts -- 2.1099 2.3940 2.4621 IR Inten -- 1.3499 30.6983 9.1256 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 0.04 -0.06 0.00 -0.02 0.09 0.00 -0.08 -0.01 3 6 0.00 -0.05 0.00 0.00 0.16 0.00 0.00 0.00 -0.04 4 6 0.00 0.04 0.06 0.00 -0.02 -0.09 0.00 0.08 -0.01 5 6 0.00 0.09 -0.02 0.00 -0.08 0.17 0.00 -0.09 0.15 6 1 0.00 0.24 0.35 0.00 0.19 0.43 0.00 -0.19 -0.49 7 1 0.00 -0.12 0.21 0.00 -0.18 0.35 0.00 0.15 -0.38 8 1 0.00 0.07 0.00 0.00 -0.31 0.00 0.00 0.00 -0.06 9 1 0.00 -0.12 -0.21 0.00 -0.18 -0.35 0.00 -0.15 -0.38 10 1 0.00 0.24 -0.35 0.00 0.19 -0.43 0.00 0.19 -0.49 11 1 0.00 0.62 0.00 0.00 0.16 0.00 0.00 0.00 -0.13 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 -- 1462.9746 1564.6040 1591.9115 Red. masses -- 2.0549 4.1867 4.2807 Frc consts -- 2.5913 6.0385 6.3915 IR Inten -- 13.8613 7.2356 40.2287 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 0.05 -0.17 0.00 -0.20 0.04 0.00 -0.13 0.29 3 6 0.00 0.05 0.00 0.00 0.38 0.00 0.00 0.00 -0.17 4 6 0.00 0.05 0.17 0.00 -0.20 -0.04 0.00 0.13 0.29 5 6 0.00 -0.04 -0.09 0.00 0.12 -0.09 0.00 -0.01 -0.19 6 1 0.00 -0.09 0.03 0.00 -0.07 -0.32 0.00 0.09 -0.02 7 1 0.00 -0.33 0.40 0.00 -0.06 -0.20 0.00 0.34 -0.46 8 1 0.00 -0.56 0.00 0.00 -0.63 0.00 0.00 0.00 -0.18 9 1 0.00 -0.33 -0.40 0.00 -0.06 0.20 0.00 -0.34 -0.46 10 1 0.00 -0.09 -0.03 0.00 -0.07 0.32 0.00 -0.09 -0.02 11 1 0.00 -0.20 0.00 0.00 0.09 0.00 0.00 0.00 0.05 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 -- 2446.6820 3027.4618 3029.6622 Red. masses -- 1.0948 1.0789 1.0825 Frc consts -- 3.8612 5.8263 5.8541 IR Inten -- 368.3393 108.1359 0.1213 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 0.04 0.02 0.00 -0.04 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 -0.04 0.02 5 6 0.00 0.00 0.00 0.00 0.03 0.01 0.00 0.04 0.02 6 1 0.00 0.02 -0.02 0.00 0.41 -0.18 0.00 -0.45 0.20 7 1 0.00 0.01 0.00 0.00 -0.45 -0.28 0.00 0.43 0.27 8 1 0.00 0.00 0.00 0.00 0.00 0.18 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 0.45 -0.28 0.00 0.43 -0.27 10 1 0.00 -0.02 -0.02 0.00 -0.41 -0.18 0.00 -0.45 -0.20 11 1 0.00 0.00 0.99 0.00 0.00 -0.01 0.00 0.00 0.00 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 -- 3059.7475 3061.3415 3116.2525 Red. masses -- 1.0928 1.0886 1.0927 Frc consts -- 6.0277 6.0108 6.2521 IR Inten -- 379.6647 10.0742 111.9896 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 -0.03 -0.02 0.00 -0.02 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.08 4 6 0.00 -0.04 0.02 0.00 0.03 -0.02 0.00 0.02 -0.01 5 6 0.00 -0.04 -0.02 0.00 0.04 0.02 0.00 0.01 0.00 6 1 0.00 0.46 -0.21 0.00 0.49 -0.22 0.00 0.08 -0.04 7 1 0.00 0.41 0.26 0.00 0.34 0.22 0.00 0.19 0.12 8 1 0.00 -0.01 0.00 0.00 0.00 -0.30 0.00 0.00 0.94 9 1 0.00 0.41 -0.26 0.00 -0.34 0.22 0.00 -0.19 0.12 10 1 0.00 0.46 0.21 0.00 -0.49 -0.22 0.00 -0.08 -0.04 11 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 12 5 0.00 0.00 0.00 0.00 0.00 0.01 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 -- 327.56025 337.88737 665.44762 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) 0.26442 0.25634 0.13016 Rotational constants (GHZ): 5.50965 5.34125 2.71207 Zero-point vibrational energy 246309.6 (Joules/Mol) 58.86941 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 534.21 581.86 813.03 817.71 874.29 (Kelvin) 1022.52 1087.56 1172.15 1256.73 1303.44 1319.65 1367.88 1368.81 1381.79 1456.43 1560.76 1690.73 1697.52 1766.06 1918.54 2084.79 2104.89 2251.11 2290.40 3520.23 4355.84 4359.00 4402.29 4404.58 4483.59 Zero-point correction= 0.093814 (Hartree/Particle) Thermal correction to Energy= 0.098516 Thermal correction to Enthalpy= 0.099461 Thermal correction to Gibbs Free Energy= 0.066823 Sum of electronic and zero-point Energies= -218.926709 Sum of electronic and thermal Energies= -218.922007 Sum of electronic and thermal Enthalpies= -218.921062 Sum of electronic and thermal Free Energies= -218.953700 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 61.820 18.843 68.692 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 24.424 Vibrational 60.043 12.881 5.326 Vibration 1 0.743 1.531 1.074 Vibration 2 0.770 1.461 0.947 Vibration 3 0.921 1.107 0.514 Vibration 4 0.924 1.100 0.507 Vibration 5 0.966 1.016 0.437 Q Log10(Q) Ln(Q) Total Bot 0.183512D-30 -30.736336 -70.773028 Total V=0 0.260132D+13 12.415193 28.587038 Vib (Bot) 0.142099D-42 -42.847408 -98.659802 Vib (Bot) 1 0.489899D+00 -0.309893 -0.713556 Vib (Bot) 2 0.439296D+00 -0.357243 -0.822582 Vib (Bot) 3 0.273681D+00 -0.562756 -1.295794 Vib (Bot) 4 0.271243D+00 -0.566641 -1.304740 Vib (Bot) 5 0.243791D+00 -0.612983 -1.411445 Vib (V=0) 0.201429D+01 0.304121 0.700264 Vib (V=0) 1 0.120000D+01 0.079182 0.182322 Vib (V=0) 2 0.116557D+01 0.066538 0.153209 Vib (V=0) 3 0.107000D+01 0.029384 0.067660 Vib (V=0) 4 0.106883D+01 0.028911 0.066569 Vib (V=0) 5 0.105627D+01 0.023774 0.054742 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265869D+08 7.424667 17.095928 Rotational 0.485741D+05 4.686405 10.790846 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000003364 0.000009307 2 6 0.000000000 0.000005068 -0.000002813 3 6 0.000000000 0.000000000 -0.000001372 4 6 0.000000000 -0.000005068 -0.000002813 5 6 0.000000000 -0.000003364 0.000009307 6 1 0.000000000 0.000000626 -0.000002863 7 1 0.000000000 -0.000002634 0.000002192 8 1 0.000000000 0.000000000 0.000003293 9 1 0.000000000 0.000002634 0.000002192 10 1 0.000000000 -0.000000626 -0.000002863 11 1 0.000000000 0.000000000 0.000009709 12 5 0.000000000 0.000000000 -0.000023276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023276 RMS 0.000005144 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 --- 0.01111 0.01512 0.02383 0.02971 0.03441 Eigenvalues --- 0.04730 0.05127 0.05615 0.05850 0.06292 Eigenvalues --- 0.06762 0.08435 0.09279 0.14853 0.15614 Eigenvalues --- 0.17170 0.17533 0.17887 0.24068 0.32166 Eigenvalues --- 0.35428 0.54226 0.56439 0.75508 0.76787 Eigenvalues --- 0.85710 0.98077 0.98562 1.12381 1.16711 Angle between quadratic step and forces= 57.11 degrees. ClnCor: largest displacement from symmetrization is 2.41D-13 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.16D-30 for atom 8. TrRot= 0.000000 0.000000 -0.000002 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 2.41449 0.00000 0.00000 0.00001 0.00001 2.41450 Z1 -1.36171 0.00001 0.00000 0.00001 0.00000 -1.36170 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 2.30438 0.00001 0.00000 0.00001 0.00001 2.30440 Z2 1.27941 0.00000 0.00000 0.00000 0.00000 1.27941 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 2.59876 0.00000 0.00000 -0.00001 -0.00001 2.59875 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -2.30438 -0.00001 0.00000 -0.00001 -0.00001 -2.30440 Z4 1.27941 0.00000 0.00000 0.00000 0.00000 1.27941 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -2.41449 0.00000 0.00000 -0.00001 -0.00001 -2.41450 Z5 -1.36171 0.00001 0.00000 0.00001 0.00000 -1.36170 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 4.31348 0.00000 0.00000 0.00000 0.00000 4.31348 Z6 -2.19228 0.00000 0.00000 -0.00004 -0.00004 -2.19232 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 4.04773 0.00000 0.00000 -0.00003 -0.00003 4.04770 Z7 2.40076 0.00000 0.00000 0.00005 0.00005 2.40081 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 4.66138 0.00000 0.00000 0.00000 0.00000 4.66138 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 -4.04773 0.00000 0.00000 0.00003 0.00003 -4.04770 Z9 2.40076 0.00000 0.00000 0.00005 0.00005 2.40081 X10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y10 -4.31348 0.00000 0.00000 0.00000 0.00000 -4.31348 Z10 -2.19228 0.00000 0.00000 -0.00004 -0.00004 -2.19232 X11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z11 -5.19938 0.00001 0.00000 0.00002 0.00002 -5.19936 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 -2.89680 -0.00002 0.00000 -0.00003 -0.00003 -2.89683 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000050 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-8.936158D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-106|Freq|RB3LYP|6-31G(d,p)|C5H6B1(1-)|JG271 0|19-Nov-2013|0||# freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafi ne scf=conver=9||jg2710_borat_freq||-1,1|C,0.,1.277695,-0.720584|C,0., 1.219428,0.677036|C,0.,0.,1.375204|C,0.,-1.219428,0.677036|C,0.,-1.277 695,-0.720584|H,0.,2.282597,-1.160104|H,0.,2.141966,1.27043|H,0.,0.,2. 466695|H,0.,-2.141966,1.27043|H,0.,-2.282597,-1.160104|H,0.,0.,-2.7513 91|B,0.,0.,-1.532919||Version=EM64W-G09RevD.01|State=1-A1|HF=-219.0205 23|RMSD=7.558e-010|RMSF=5.144e-006|ZeroPoint=0.0938144|Thermal=0.09851 64|Dipole=0.,0.,1.1195412|DipoleDeriv=-0.3111941,0.,0.,0.,0.0750542,-0 .2596017,0.,0.1482429,-0.4279167,-0.1645437,0.,0.,0.,0.2920101,-0.0049 096,0.,-0.1791665,0.2774769,-0.2333135,0.,0.,0.,-0.443627,0.,0.,0.,-0. 1079041,-0.1645437,0.,0.,0.,0.2920101,0.0049095,0.,0.1791665,0.2774769 ,-0.3111941,0.,0.,0.,0.0750542,0.2596017,0.,-0.1482429,-0.4279167,0.07 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without someone's getting wind of it. -- Lorene Workman Job cpu time: 0 days 0 hours 5 minutes 26.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 13:43:16 2013.