Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5900. 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 09-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\am7412\inorganic comp\Aromaticity project\boratabenzen e\frequency analysis\boratabenzene frequency.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=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; -------------------------------- boratabenzene frequency analysis -------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C 0. 1.21943 0.67704 C 0. 0. 1.3752 C 0. -1.21943 0.67704 C 0. -1.2777 -0.72058 C 0. 1.2777 -0.72058 H 0. 2.14197 1.27043 H 0. 0. 2.4667 H 0. -2.14197 1.27043 H 0. -2.2826 -1.16011 H 0. 0. -2.75139 H 0. 2.2826 -1.16011 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 1.219427 0.677035 2 6 0 0.000000 0.000000 1.375204 3 6 0 0.000000 -1.219427 0.677035 4 6 0 0.000000 -1.277695 -0.720584 5 6 0 0.000000 1.277695 -0.720584 6 1 0 0.000000 2.141967 1.270429 7 1 0 0.000000 0.000000 2.466695 8 1 0 0.000000 -2.141967 1.270429 9 1 0 0.000000 -2.282597 -1.160105 10 1 0 0.000000 0.000000 -2.751392 11 1 0 0.000000 2.282597 -1.160105 12 5 0 0.000000 0.000000 -1.532917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405148 0.000000 3 C 2.438854 1.405148 0.000000 4 C 2.861635 2.454553 1.398833 0.000000 5 C 1.398833 2.454553 2.861635 2.555390 0.000000 6 H 1.096903 2.144528 3.413369 3.957047 2.170507 7 H 2.165614 1.091491 2.165614 3.433839 3.433839 8 H 3.413369 2.144528 1.096903 2.170507 3.957047 9 H 3.954650 3.411457 2.122596 1.096817 3.587319 10 H 3.638834 4.126596 3.638834 2.399309 2.399309 11 H 2.122596 3.411457 3.954650 3.587319 1.096817 12 B 2.524062 2.908121 2.524062 1.514064 1.514064 6 7 8 9 10 6 H 0.000000 7 H 2.453380 0.000000 8 H 4.283934 2.453380 0.000000 9 H 5.048194 4.285315 2.434599 0.000000 10 H 4.556651 5.218087 4.556651 2.782525 0.000000 11 H 2.434599 4.285315 5.048194 4.565194 2.782525 12 B 3.527998 3.999612 3.527998 2.312842 1.218475 11 12 11 H 0.000000 12 B 2.312842 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 1.219427 0.677035 2 6 0 0.000000 0.000000 1.375204 3 6 0 0.000000 -1.219427 0.677035 4 6 0 0.000000 -1.277695 -0.720584 5 6 0 0.000000 1.277695 -0.720584 6 1 0 0.000000 2.141967 1.270429 7 1 0 0.000000 0.000000 2.466695 8 1 0 0.000000 -2.141967 1.270429 9 1 0 0.000000 -2.282597 -1.160105 10 1 0 0.000000 0.000000 -2.751392 11 1 0 0.000000 2.282597 -1.160105 12 5 0 0.000000 0.000000 -1.532917 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5096522 5.3412537 2.7120731 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 188.3725872719 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= 2.29D+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= 5.29D-04 4.82D-03. 27 vectors produced by pass 4 Test12= 7.70D-15 3.70D-09 XBig12= 1.19D-06 1.57D-04. 27 vectors produced by pass 5 Test12= 7.70D-15 3.70D-09 XBig12= 1.07D-09 4.79D-06. 7 vectors produced by pass 6 Test12= 7.70D-15 3.70D-09 XBig12= 9.12D-13 1.71D-07. 2 vectors produced by pass 7 Test12= 7.70D-15 3.70D-09 XBig12= 8.35D-16 5.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.06D-15 Solved reduced A of dimension 171 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 0.61208 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 1.00623 Alpha virt. eigenvalues -- 1.01166 1.03236 1.03480 1.05600 1.11352 Alpha virt. eigenvalues -- 1.13413 1.16335 1.18819 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 1.63727 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 -- 2.18611 2.20395 2.28187 2.36344 2.45629 Alpha virt. eigenvalues -- 2.48178 2.50355 2.52050 2.53011 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 3.31686 3.41497 3.42256 3.50885 Alpha virt. eigenvalues -- 3.62023 3.66279 3.86817 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 4.860437 0.528388 -0.039741 -0.031099 0.574409 0.322495 2 C 0.528388 4.990311 0.528388 -0.037406 -0.037406 -0.070278 3 C -0.039741 0.528388 4.860437 0.574409 -0.031099 0.007307 4 C -0.031099 -0.037406 0.574409 4.812592 -0.011783 0.000212 5 C 0.574409 -0.037406 -0.031099 -0.011783 4.812592 -0.052679 6 H 0.322495 -0.070278 0.007307 0.000212 -0.052679 0.836428 7 H -0.054931 0.340043 -0.054931 0.006201 0.006201 -0.009969 8 H 0.007307 -0.070278 0.322495 -0.052679 0.000212 -0.000271 9 H 0.000827 0.008781 -0.043544 0.310662 0.003115 0.000018 10 H 0.001129 0.001589 0.001129 -0.026247 -0.026247 -0.000189 11 H -0.043544 0.008781 0.000827 0.003115 0.310662 -0.016108 12 B -0.017383 -0.078134 -0.017383 0.559748 0.559748 0.009124 7 8 9 10 11 12 1 C -0.054931 0.007307 0.000827 0.001129 -0.043544 -0.017383 2 C 0.340043 -0.070278 0.008781 0.001589 0.008781 -0.078134 3 C -0.054931 0.322495 -0.043544 0.001129 0.000827 -0.017383 4 C 0.006201 -0.052679 0.310662 -0.026247 0.003115 0.559748 5 C 0.006201 0.000212 0.003115 -0.026247 0.310662 0.559748 6 H -0.009969 -0.000271 0.000018 -0.000189 -0.016108 0.009124 7 H 0.803718 -0.009969 -0.000283 0.000012 -0.000283 0.000675 8 H -0.009969 0.836428 -0.016108 -0.000189 0.000018 0.009124 9 H -0.000283 -0.016108 0.840725 -0.002386 -0.000154 -0.060627 10 H 0.000012 -0.000189 -0.002386 0.957654 -0.002386 0.320823 11 H -0.000283 0.000018 -0.000154 -0.002386 0.840725 -0.060627 12 B 0.000675 0.009124 -0.060627 0.320823 -0.060627 3.844686 Mulliken charges: 1 1 C -0.108294 2 C -0.112779 3 C -0.108294 4 C -0.107725 5 C -0.107725 6 H -0.026091 7 H -0.026484 8 H -0.026091 9 H -0.041027 10 H -0.224690 11 H -0.041027 12 B -0.069775 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.134385 2 C -0.139262 3 C -0.134385 4 C -0.148752 5 C -0.148752 12 B -0.294464 APT charges: 1 1 C 0.134983 2 C -0.261616 3 C 0.134983 4 C -0.221353 5 C -0.221353 6 H -0.095708 7 H -0.072750 8 H -0.095708 9 H -0.093121 10 H -0.278532 11 H -0.093121 12 B 0.163297 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.039276 2 C -0.334367 3 C 0.039276 4 C -0.314475 5 C -0.314475 12 B -0.115235 Electronic spatial extent (au): = 498.8883 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= 28.3870 XYY= 0.0000 XXY= 0.0000 XXZ= 2.6205 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.6395 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.1654 YYYY= -364.7243 ZZZZ= -431.1269 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.9373 XXZZ= -73.2481 YYZZ= -124.8739 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.883725872719D+02 E-N=-8.921769537295D+02 KE= 2.169336976195D+02 Symmetry A1 KE= 1.339790749079D+02 Symmetry A2 KE= 2.150426293000D+00 Symmetry B1 KE= 3.751897402651D+00 Symmetry B2 KE= 7.705229901601D+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 --- -7.2728 -0.0011 -0.0009 -0.0007 3.1417 4.5184 Low frequencies --- 371.2968 404.4158 565.0833 Diagonal vibrational polarizability: 2.8337241 1.9701872 3.0009544 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 -- 371.2968 404.4158 565.0833 Red. masses -- 2.6876 3.2195 5.7677 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 -0.08 0.00 0.00 0.22 0.00 0.00 0.00 0.23 0.22 2 6 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.00 3 6 -0.08 0.00 0.00 -0.22 0.00 0.00 0.00 0.23 -0.22 4 6 -0.14 0.00 0.00 0.23 0.00 0.00 0.00 -0.22 -0.21 5 6 -0.14 0.00 0.00 -0.23 0.00 0.00 0.00 -0.22 0.21 6 1 -0.20 0.00 0.00 0.52 0.00 0.00 0.00 0.31 0.08 7 1 0.38 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 8 1 -0.20 0.00 0.00 -0.52 0.00 0.00 0.00 0.31 -0.08 9 1 -0.35 0.00 0.00 0.36 0.00 0.00 0.00 -0.34 0.06 10 1 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.29 0.00 11 1 -0.35 0.00 0.00 -0.36 0.00 0.00 0.00 -0.34 -0.06 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 -- 568.3391 607.6648 710.6898 Red. masses -- 6.2921 1.4180 2.2824 Frc consts -- 1.1975 0.3085 0.6792 IR Inten -- 0.0886 11.4084 3.3479 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.20 0.03 -0.05 0.00 0.00 0.18 0.00 0.00 2 6 0.00 0.00 0.32 0.12 0.00 0.00 -0.14 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 0.29 -0.01 0.10 0.00 0.00 -0.09 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 -0.02 -0.24 -0.45 0.00 0.00 -0.08 0.00 0.00 7 1 0.00 0.00 0.31 -0.28 0.00 0.00 -0.59 0.00 0.00 8 1 0.00 0.02 -0.24 -0.45 0.00 0.00 -0.08 0.00 0.00 9 1 0.00 0.18 0.21 -0.31 0.00 0.00 -0.50 0.00 0.00 10 1 0.00 0.00 -0.37 -0.54 0.00 0.00 -0.18 0.00 0.00 11 1 0.00 -0.18 0.21 -0.31 0.00 0.00 -0.50 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 -- 755.8942 814.6907 873.4781 Red. masses -- 1.2428 1.2467 1.4374 Frc consts -- 0.4184 0.4875 0.6462 IR Inten -- 7.1842 0.0000 27.8597 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.08 0.00 0.00 0.05 0.00 0.00 2 6 0.12 0.00 0.00 0.00 0.00 0.00 -0.05 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 -0.04 0.00 0.00 -0.07 0.00 0.00 0.06 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 -0.09 0.00 0.00 -0.43 0.00 0.00 -0.28 0.00 0.00 7 1 -0.82 0.00 0.00 0.00 0.00 0.00 0.19 0.00 0.00 8 1 -0.09 0.00 0.00 0.43 0.00 0.00 -0.28 0.00 0.00 9 1 0.28 0.00 0.00 0.55 0.00 0.00 -0.29 0.00 0.00 10 1 0.36 0.00 0.00 0.00 0.00 0.00 0.77 0.00 0.00 11 1 0.28 0.00 0.00 -0.55 0.00 0.00 -0.29 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 -- 905.9409 917.2081 950.7275 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 -0.02 -0.06 0.00 -0.04 -0.06 0.00 0.31 0.18 2 6 0.00 0.00 -0.13 0.00 0.03 0.00 0.00 0.00 -0.22 3 6 0.00 0.02 -0.06 0.00 -0.04 0.06 0.00 -0.31 0.18 4 6 0.00 0.25 0.04 0.00 -0.06 0.00 0.00 0.13 0.09 5 6 0.00 -0.25 0.04 0.00 -0.06 0.00 0.00 -0.13 0.09 6 1 0.00 0.04 -0.17 0.00 0.00 -0.12 0.00 0.25 0.26 7 1 0.00 0.00 -0.14 0.00 0.19 0.00 0.00 0.00 -0.20 8 1 0.00 -0.04 -0.17 0.00 0.00 0.12 0.00 -0.25 0.26 9 1 0.00 0.43 -0.33 0.00 -0.10 0.08 0.00 0.21 -0.15 10 1 0.00 0.00 0.30 0.00 0.94 0.00 0.00 0.00 -0.32 11 1 0.00 -0.43 -0.33 0.00 -0.10 -0.08 0.00 -0.21 -0.15 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 -- 951.3759 960.3942 1012.2738 Red. masses -- 1.3066 1.1663 2.3593 Frc consts -- 0.6968 0.6338 1.4244 IR Inten -- 0.0000 1.8176 3.9346 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.00 -0.06 0.00 0.00 0.00 0.13 0.00 2 6 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.25 3 6 0.09 0.00 0.00 -0.06 0.00 0.00 0.00 -0.13 0.00 4 6 -0.08 0.00 0.00 0.05 0.00 0.00 0.00 -0.02 -0.10 5 6 0.08 0.00 0.00 0.05 0.00 0.00 0.00 0.02 -0.10 6 1 0.53 0.00 0.00 0.53 0.00 0.00 0.00 0.31 -0.25 7 1 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 0.26 8 1 -0.53 0.00 0.00 0.53 0.00 0.00 0.00 -0.31 -0.25 9 1 0.45 0.00 0.00 -0.38 0.00 0.00 0.00 0.14 -0.48 10 1 0.00 0.00 0.00 0.15 0.00 0.00 0.00 0.00 0.05 11 1 -0.45 0.00 0.00 -0.38 0.00 0.00 0.00 -0.14 -0.48 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 -- 1084.7879 1175.1204 1179.8414 Red. masses -- 1.3624 1.0797 1.1584 Frc consts -- 0.9446 0.8784 0.9501 IR Inten -- 3.3526 0.9438 1.0098 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.04 0.00 -0.03 0.03 0.00 -0.05 0.05 2 6 0.00 0.09 0.00 0.00 0.05 0.00 0.00 0.00 0.01 3 6 0.00 -0.04 0.04 0.00 -0.03 -0.03 0.00 0.05 0.05 4 6 0.00 -0.04 -0.08 0.00 0.00 -0.02 0.00 -0.01 -0.04 5 6 0.00 -0.04 0.08 0.00 0.00 0.02 0.00 0.01 -0.04 6 1 0.00 0.08 -0.24 0.00 -0.24 0.37 0.00 -0.31 0.45 7 1 0.00 0.43 0.00 0.00 0.72 0.00 0.00 0.00 0.01 8 1 0.00 0.08 0.24 0.00 -0.24 -0.37 0.00 0.31 0.45 9 1 0.00 0.15 -0.52 0.00 -0.08 0.18 0.00 0.15 -0.42 10 1 0.00 -0.26 0.00 0.00 -0.09 0.00 0.00 0.00 -0.02 11 1 0.00 0.15 0.52 0.00 -0.08 -0.18 0.00 -0.15 -0.42 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 -- 1227.4773 1333.4557 1449.0079 Red. masses -- 2.3767 2.2852 1.9902 Frc consts -- 2.1099 2.3940 2.4621 IR Inten -- 1.3501 30.6979 9.1256 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.06 0.00 -0.02 0.09 0.00 -0.08 -0.01 2 6 0.00 -0.05 0.00 0.00 0.16 0.00 0.00 0.00 -0.04 3 6 0.00 0.04 0.06 0.00 -0.02 -0.09 0.00 0.08 -0.01 4 6 0.00 0.09 -0.02 0.00 -0.08 0.17 0.00 -0.09 0.15 5 6 0.00 0.09 0.02 0.00 -0.08 -0.17 0.00 0.09 0.15 6 1 0.00 -0.12 0.21 0.00 -0.18 0.35 0.00 0.15 -0.38 7 1 0.00 0.07 0.00 0.00 -0.31 0.00 0.00 0.00 -0.06 8 1 0.00 -0.12 -0.21 0.00 -0.18 -0.35 0.00 -0.15 -0.38 9 1 0.00 0.24 -0.35 0.00 0.19 -0.43 0.00 0.19 -0.49 10 1 0.00 0.62 0.00 0.00 0.16 0.00 0.00 0.00 -0.13 11 1 0.00 0.24 0.35 0.00 0.19 0.43 0.00 -0.19 -0.49 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 -- 1462.9778 1564.6053 1591.9152 Red. masses -- 2.0550 4.1867 4.2807 Frc consts -- 2.5914 6.0385 6.3915 IR Inten -- 13.8614 7.2360 40.2294 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.17 0.00 -0.20 0.04 0.00 -0.13 0.29 2 6 0.00 0.05 0.00 0.00 0.38 0.00 0.00 0.00 -0.17 3 6 0.00 0.05 0.17 0.00 -0.20 -0.04 0.00 0.13 0.29 4 6 0.00 -0.04 -0.09 0.00 0.12 -0.09 0.00 -0.01 -0.19 5 6 0.00 -0.04 0.09 0.00 0.12 0.09 0.00 0.01 -0.19 6 1 0.00 -0.33 0.40 0.00 -0.06 -0.20 0.00 0.34 -0.46 7 1 0.00 -0.56 0.00 0.00 -0.63 0.00 0.00 0.00 -0.18 8 1 0.00 -0.33 -0.40 0.00 -0.06 0.20 0.00 -0.34 -0.46 9 1 0.00 -0.09 -0.03 0.00 -0.07 0.32 0.00 -0.09 -0.02 10 1 0.00 -0.20 0.00 0.00 0.09 0.00 0.00 0.00 0.05 11 1 0.00 -0.09 0.03 0.00 -0.07 -0.32 0.00 0.09 -0.02 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 -- 2446.6624 3027.4513 3029.6521 Red. masses -- 1.0948 1.0789 1.0825 Frc consts -- 3.8611 5.8263 5.8541 IR Inten -- 368.3433 108.1356 0.1184 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 4 6 0.00 0.00 0.00 0.00 -0.03 -0.01 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 0.01 0.00 0.00 0.45 0.28 0.00 0.43 0.27 7 1 0.00 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 -0.45 0.28 0.00 0.43 -0.27 9 1 0.00 -0.02 -0.02 0.00 0.41 0.18 0.00 -0.45 -0.20 10 1 0.00 0.00 0.99 0.00 0.00 0.01 0.00 0.00 0.00 11 1 0.00 0.02 -0.02 0.00 -0.41 0.18 0.00 -0.45 0.20 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 -- 3059.7382 3061.3343 3116.2511 Red. masses -- 1.0928 1.0886 1.0927 Frc consts -- 6.0276 6.0107 6.2521 IR Inten -- 379.6690 10.0798 111.9843 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 0.00 0.03 0.02 0.00 -0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.08 3 6 0.00 0.04 -0.02 0.00 -0.03 0.02 0.00 0.02 -0.01 4 6 0.00 0.04 0.02 0.00 -0.04 -0.02 0.00 0.01 0.00 5 6 0.00 0.04 -0.02 0.00 0.04 -0.02 0.00 -0.01 0.00 6 1 0.00 -0.41 -0.26 0.00 -0.34 -0.22 0.00 0.19 0.12 7 1 0.00 0.01 0.00 0.00 0.00 0.30 0.00 0.00 0.94 8 1 0.00 -0.41 0.26 0.00 0.34 -0.22 0.00 -0.19 0.12 9 1 0.00 -0.46 -0.21 0.00 0.49 0.22 0.00 -0.08 -0.04 10 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 11 1 0.00 -0.46 0.21 0.00 -0.49 0.22 0.00 0.08 -0.04 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 -- 327.55991 337.88719 665.44710 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 1172.16 1256.74 1303.45 1319.66 1367.88 1368.82 1381.79 1456.43 1560.77 1690.73 1697.53 1766.06 1918.54 2084.80 2104.90 2251.12 2290.41 3520.20 4355.82 4358.99 4402.28 4404.57 4483.58 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 -30.736334 -70.773025 Total V=0 0.260130D+13 12.415191 28.587034 Vib (Bot) 0.142100D-42 -42.847406 -98.659798 Vib (Bot) 1 0.489898D+00 -0.309894 -0.713557 Vib (Bot) 2 0.439297D+00 -0.357242 -0.822581 Vib (Bot) 3 0.273680D+00 -0.562757 -1.295795 Vib (Bot) 4 0.271243D+00 -0.566642 -1.304741 Vib (Bot) 5 0.243788D+00 -0.612988 -1.411456 Vib (V=0) 0.201428D+01 0.304119 0.700261 Vib (V=0) 1 0.120000D+01 0.079181 0.182322 Vib (V=0) 2 0.116557D+01 0.066538 0.153209 Vib (V=0) 3 0.107000D+01 0.029384 0.067659 Vib (V=0) 4 0.106883D+01 0.028910 0.066569 Vib (V=0) 5 0.105627D+01 0.023774 0.054741 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265869D+08 7.424667 17.095928 Rotational 0.485741D+05 4.686404 10.790845 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000006760 -0.000001507 2 6 0.000000000 0.000000000 -0.000001440 3 6 0.000000000 -0.000006760 -0.000001507 4 6 0.000000000 -0.000003663 0.000008861 5 6 0.000000000 0.000003663 0.000008861 6 1 0.000000000 -0.000003511 0.000001786 7 1 0.000000000 0.000000000 0.000003211 8 1 0.000000000 0.000003511 0.000001786 9 1 0.000000000 -0.000000355 -0.000002663 10 1 0.000000000 0.000000000 0.000010810 11 1 0.000000000 0.000000355 -0.000002663 12 5 0.000000000 0.000000000 -0.000025535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025535 RMS 0.000005544 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 0.32165 Eigenvalues --- 0.35428 0.54225 0.56439 0.75508 0.76788 Eigenvalues --- 0.85710 0.98077 0.98562 1.12381 1.16712 Angle between quadratic step and forces= 55.82 degrees. ClnCor: largest displacement from symmetrization is 1.73D-13 for atom 11. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 6.31D-30 for atom 10. TrRot= 0.000000 0.000000 -0.000003 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 2.30438 0.00001 0.00000 0.00001 0.00001 2.30440 Z1 1.27941 0.00000 0.00000 0.00000 0.00000 1.27941 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 2.59876 0.00000 0.00000 -0.00001 -0.00001 2.59875 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -2.30438 -0.00001 0.00000 -0.00001 -0.00001 -2.30440 Z3 1.27941 0.00000 0.00000 0.00000 0.00000 1.27941 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -2.41449 0.00000 0.00000 -0.00001 -0.00001 -2.41450 Z4 -1.36171 0.00001 0.00000 0.00001 0.00000 -1.36170 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 4.04773 0.00000 0.00000 -0.00003 -0.00003 4.04770 Z6 2.40076 0.00000 0.00000 0.00005 0.00005 2.40081 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 4.66138 0.00000 0.00000 0.00000 0.00000 4.66138 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 -4.04773 0.00000 0.00000 0.00003 0.00003 -4.04770 Z8 2.40076 0.00000 0.00000 0.00005 0.00005 2.40081 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 -4.31348 0.00000 0.00000 0.00000 0.00000 -4.31348 Z9 -2.19228 0.00000 0.00000 -0.00003 -0.00004 -2.19232 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 -5.19938 0.00001 0.00000 0.00002 0.00002 -5.19936 X11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y11 4.31348 0.00000 0.00000 0.00000 0.00000 4.31348 Z11 -2.19228 0.00000 0.00000 -0.00003 -0.00004 -2.19232 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 -2.89679 -0.00003 0.00000 -0.00004 -0.00004 -2.89683 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000051 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-1.028122D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RB3LYP|6-31G(d,p)|C5H6B1(1-)|AM741 2|09-Mar-2015|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine scf=conver=9||boratabenzene frequency analysis||-1,1|C,0. ,1.219427,0.677035|C,0.,0.,1.375204|C,0.,-1.219427,0.677035|C,0.,-1.27 7695,-0.720584|C,0.,1.277695,-0.720584|H,0.,2.141967,1.270429|H,0.,0., 2.466695|H,0.,-2.141967,1.270429|H,0.,-2.282597,-1.160105|H,0.,0.,-2.7 51392|H,0.,2.282597,-1.160105|B,0.,0.,-1.532917||Version=EM64W-G09RevD .01|State=1-A1|HF=-219.020523|RMSD=7.558e-010|RMSF=5.544e-006|ZeroPoin t=0.0938144|Thermal=0.0985164|Dipole=0.,0.,1.1195431|DipoleDeriv=-0.16 4543,0.,0.,0.,0.2920135,-0.0049086,0.,-0.1791658,0.2774799,-0.2333137, 0.,0.,0.,-0.4436289,0.,0.,0.,-0.1079063,-0.164543,0.,0.,0.,0.2920135,0 .0049086,0.,0.1791658,0.2774799,-0.3111941,0.,0.,0.,0.0750527,0.259602 2,0.,-0.1482418,-0.4279188,-0.3111941,0.,0.,0.,0.0750527,-0.2596022,0. 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EXPERIENCE IS THE FRUIT OF THE TREE OF ERRORS. Job cpu time: 0 days 0 hours 1 minutes 29.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 09 18:20:54 2015.