Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4072. 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 16-Nov-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\pm1912\Imperial\Labs\Year 3\Comp\3rdyearlab\Project\Bo ratabenzene\pm1912_boratabenzene_frequency\pm1912_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 ----------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C 0. 1.2777 -0.72059 C 0. -1.2777 -0.72059 C 0. -1.2194 0.67701 C 0. 0. 1.37521 C 0. 1.2194 0.67701 H 0. 2.2826 -1.16009 H 0. 0. -2.75139 H 0. -2.2826 -1.16009 H 0. -2.142 1.27041 H 0. 0. 2.46671 H 0. 2.142 1.27041 B 0. 0. -1.53289 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 1.277700 -0.720585 2 6 0 0.000000 -1.277700 -0.720585 3 6 0 0.000000 -1.219400 0.677015 4 6 0 0.000000 0.000000 1.375215 5 6 0 0.000000 1.219400 0.677015 6 1 0 0.000000 2.282600 -1.160085 7 1 0 0.000000 0.000000 -2.751385 8 1 0 0.000000 -2.282600 -1.160085 9 1 0 0.000000 -2.142000 1.270415 10 1 0 0.000000 0.000000 2.466715 11 1 0 0.000000 2.142000 1.270415 12 5 0 0.000000 0.000000 -1.532885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.555400 0.000000 3 C 2.861607 1.398815 0.000000 4 C 2.454566 2.454566 1.405140 0.000000 5 C 1.398815 2.861607 2.438800 1.405140 0.000000 6 H 1.096806 3.587324 3.954610 3.411453 2.122576 7 H 2.399305 2.399305 3.638800 4.126600 3.638800 8 H 3.587324 1.096806 2.122576 3.411453 3.954610 9 H 3.957073 2.170506 1.096957 2.144562 3.413376 10 H 3.433861 3.433861 2.165632 1.091500 2.165632 11 H 2.170506 3.957073 3.413376 2.144562 1.096957 12 B 1.514050 1.514050 2.524004 2.908100 2.524004 6 7 8 9 10 6 H 0.000000 7 H 2.782535 0.000000 8 H 4.565200 2.782535 0.000000 9 H 5.048209 4.556648 2.434563 0.000000 10 H 4.285317 5.218100 4.285317 2.453426 0.000000 11 H 2.434563 4.556648 5.048209 4.284000 2.453426 12 B 2.312843 1.218500 2.312843 3.527982 3.999600 11 12 11 H 0.000000 12 B 3.527982 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 1.277700 -0.720585 2 6 0 0.000000 -1.277700 -0.720585 3 6 0 0.000000 -1.219400 0.677015 4 6 0 0.000000 0.000000 1.375215 5 6 0 0.000000 1.219400 0.677015 6 1 0 0.000000 2.282600 -1.160085 7 1 0 0.000000 0.000000 -2.751385 8 1 0 0.000000 -2.282600 -1.160085 9 1 0 0.000000 -2.142000 1.270415 10 1 0 0.000000 0.000000 2.466715 11 1 0 0.000000 2.142000 1.270415 12 5 0 0.000000 0.000000 -1.532885 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5097385 5.3413080 2.7121080 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 188.3734710220 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) = -219.020522980 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. 26 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= 9.14D-13 1.73D-07. 2 vectors produced by pass 7 Test12= 7.70D-15 3.70D-09 XBig12= 8.69D-16 5.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.43D-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 -- -9.98370 -9.98369 -9.97444 -9.94511 -9.94510 Alpha occ. eigenvalues -- -6.47351 -0.60438 -0.51955 -0.46083 -0.36648 Alpha occ. eigenvalues -- -0.32169 -0.28949 -0.20935 -0.20372 -0.18995 Alpha occ. eigenvalues -- -0.16886 -0.13210 -0.09168 -0.08376 -0.03493 Alpha occ. eigenvalues -- 0.01094 Alpha virt. eigenvalues -- 0.21472 0.23249 0.26832 0.31517 0.33509 Alpha virt. eigenvalues -- 0.35289 0.35784 0.37026 0.41018 0.45221 Alpha virt. eigenvalues -- 0.48963 0.50922 0.51676 0.61207 0.61786 Alpha virt. eigenvalues -- 0.67923 0.69087 0.73806 0.76096 0.78833 Alpha virt. eigenvalues -- 0.80227 0.80420 0.81754 0.82593 0.83741 Alpha virt. eigenvalues -- 0.85613 0.86863 0.93700 0.98932 1.00620 Alpha virt. eigenvalues -- 1.01165 1.03236 1.03479 1.05600 1.11352 Alpha virt. eigenvalues -- 1.13413 1.16336 1.18819 1.26628 1.28281 Alpha virt. eigenvalues -- 1.30647 1.39444 1.39747 1.40913 1.48827 Alpha virt. eigenvalues -- 1.55974 1.58320 1.61784 1.62229 1.63727 Alpha virt. eigenvalues -- 1.75571 1.84655 1.86835 2.00409 2.06989 Alpha virt. eigenvalues -- 2.07257 2.08978 2.11658 2.11761 2.15269 Alpha virt. eigenvalues -- 2.18612 2.20396 2.28190 2.36344 2.45629 Alpha virt. eigenvalues -- 2.48176 2.50356 2.52052 2.53010 2.53655 Alpha virt. eigenvalues -- 2.58792 2.59186 2.60332 2.66647 2.66849 Alpha virt. eigenvalues -- 2.67679 2.73908 2.74838 2.77916 2.81021 Alpha virt. eigenvalues -- 2.88084 2.91978 2.93110 3.13325 3.19469 Alpha virt. eigenvalues -- 3.24201 3.31685 3.41493 3.42249 3.50883 Alpha virt. eigenvalues -- 3.62023 3.66275 3.86817 4.07555 4.38387 Alpha virt. eigenvalues -- 4.41709 4.61105 4.68165 4.95135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.812571 -0.011783 -0.031100 -0.037408 0.574416 0.310670 2 C -0.011783 4.812571 0.574416 -0.037408 -0.031100 0.003114 3 C -0.031100 0.574416 4.860430 0.528381 -0.039738 0.000827 4 C -0.037408 -0.037408 0.528381 4.990327 0.528381 0.008781 5 C 0.574416 -0.031100 -0.039738 0.528381 4.860430 -0.043542 6 H 0.310670 0.003114 0.000827 0.008781 -0.043542 0.840710 7 H -0.026249 -0.026249 0.001129 0.001589 0.001129 -0.002386 8 H 0.003114 0.310670 -0.043542 0.008781 0.000827 -0.000154 9 H 0.000212 -0.052677 0.322485 -0.070276 0.007307 0.000018 10 H 0.006200 0.006200 -0.054929 0.340051 -0.054929 -0.000283 11 H -0.052677 0.000212 0.007307 -0.070276 0.322485 -0.016110 12 B 0.559748 0.559748 -0.017380 -0.078141 -0.017380 -0.060627 7 8 9 10 11 12 1 C -0.026249 0.003114 0.000212 0.006200 -0.052677 0.559748 2 C -0.026249 0.310670 -0.052677 0.006200 0.000212 0.559748 3 C 0.001129 -0.043542 0.322485 -0.054929 0.007307 -0.017380 4 C 0.001589 0.008781 -0.070276 0.340051 -0.070276 -0.078141 5 C 0.001129 0.000827 0.007307 -0.054929 0.322485 -0.017380 6 H -0.002386 -0.000154 0.000018 -0.000283 -0.016110 -0.060627 7 H 0.957682 -0.002386 -0.000189 0.000012 -0.000189 0.320813 8 H -0.002386 0.840710 -0.016110 -0.000283 0.000018 -0.060627 9 H -0.000189 -0.016110 0.836449 -0.009969 -0.000271 0.009125 10 H 0.000012 -0.000283 -0.009969 0.803699 -0.009969 0.000675 11 H -0.000189 0.000018 -0.000271 -0.009969 0.836449 0.009125 12 B 0.320813 -0.060627 0.009125 0.000675 0.009125 3.844698 Mulliken charges: 1 1 C -0.107715 2 C -0.107715 3 C -0.108288 4 C -0.112781 5 C -0.108288 6 H -0.041020 7 H -0.224706 8 H -0.041020 9 H -0.026106 10 H -0.026477 11 H -0.026106 12 B -0.069778 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.148735 2 C -0.148735 3 C -0.134394 4 C -0.139258 5 C -0.134394 12 B -0.294484 APT charges: 1 1 C -0.221394 2 C -0.221394 3 C 0.135050 4 C -0.261654 5 C 0.135050 6 H -0.093103 7 H -0.278554 8 H -0.093103 9 H -0.095746 10 H -0.072736 11 H -0.095746 12 B 0.163330 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.314497 2 C -0.314497 3 C 0.039304 4 C -0.334390 5 C 0.039304 12 B -0.115223 Electronic spatial extent (au): = 498.8849 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.8455 Tot= 2.8455 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9729 YY= -43.8549 ZZ= -49.9603 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2898 YY= 1.4078 ZZ= -4.6976 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 28.3878 XYY= 0.0000 XXY= 0.0000 XXZ= 2.6203 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.6377 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.1651 YYYY= -364.7241 ZZZZ= -431.1266 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.9372 XXZZ= -73.2477 YYZZ= -124.8745 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.883734710220D+02 E-N=-8.921787095923D+02 KE= 2.169337191082D+02 Symmetry A1 KE= 1.339790481319D+02 Symmetry A2 KE= 2.150439262711D+00 Symmetry B1 KE= 3.751916382609D+00 Symmetry B2 KE= 7.705231533098D+01 Exact polarizability: 26.845 0.000 83.368 0.000 0.000 86.203 Approx polarizability: 40.287 0.000 136.479 0.000 0.000 142.527 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 --- -7.3310 -0.0006 -0.0003 0.0003 3.3705 4.1426 Low frequencies --- 371.2963 404.4159 565.0865 Diagonal vibrational polarizability: 2.8329848 1.9704133 3.0016496 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 -- 371.2963 404.4159 565.0865 Red. masses -- 2.6879 3.2203 5.7678 Frc consts -- 0.2183 0.3103 1.0852 IR Inten -- 2.3036 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 0.14 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 0.22 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 -0.22 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 -- 568.3513 607.7277 710.7110 Red. masses -- 6.2924 1.4187 2.2807 Frc consts -- 1.1976 0.3087 0.6788 IR Inten -- 0.0887 11.3983 3.3486 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 -0.18 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 0.31 -0.28 0.00 0.00 -0.59 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 -- 755.9238 814.7566 873.5378 Red. masses -- 1.2427 1.2466 1.4374 Frc consts -- 0.4184 0.4876 0.6462 IR Inten -- 7.1848 0.0000 27.8823 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 0.19 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 -- 905.9609 917.2497 950.7292 Red. masses -- 3.5395 1.2954 6.0060 Frc consts -- 1.7116 0.6421 3.1985 IR Inten -- 0.1169 0.8679 0.3368 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 -- 951.4762 960.5028 1012.2988 Red. masses -- 1.3066 1.1663 2.3594 Frc consts -- 0.6969 0.6339 1.4245 IR Inten -- 0.0000 1.8058 3.9345 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 -- 1084.8106 1175.1670 1179.9043 Red. masses -- 1.3624 1.0797 1.1584 Frc consts -- 0.9446 0.8785 0.9502 IR Inten -- 3.3483 0.9427 1.0094 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 -- 1227.5291 1333.4936 1449.0317 Red. masses -- 2.3763 2.2857 1.9904 Frc consts -- 2.1097 2.3947 2.4623 IR Inten -- 1.3549 30.6961 9.1321 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 -- 1463.0561 1564.6279 1592.0023 Red. masses -- 2.0548 4.1872 4.2797 Frc consts -- 2.5914 6.0394 6.3907 IR Inten -- 13.8584 7.2470 40.2402 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 0.38 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 -- 2446.4965 3027.1961 3029.4310 Red. masses -- 1.0948 1.0789 1.0825 Frc consts -- 3.8606 5.8253 5.8533 IR Inten -- 368.4001 107.9098 0.0211 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 0.04 -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 0.04 0.02 6 1 0.00 0.02 -0.02 0.00 0.40 -0.18 0.00 0.44 -0.20 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 -0.40 -0.18 0.00 0.44 0.20 9 1 0.00 -0.01 0.00 0.00 0.45 -0.28 0.00 -0.43 0.27 10 1 0.00 0.00 0.00 0.00 0.00 0.18 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 -0.45 -0.28 0.00 -0.43 -0.27 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 -- 3059.5530 3061.2238 3116.1357 Red. masses -- 1.0928 1.0886 1.0927 Frc consts -- 6.0269 6.0104 6.2516 IR Inten -- 379.8048 10.5203 111.7671 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 0.02 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 -0.02 0.00 -0.03 -0.02 0.00 -0.02 -0.01 6 1 0.00 0.47 -0.21 0.00 0.50 -0.22 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 0.47 0.21 0.00 -0.50 -0.22 0.00 -0.08 -0.04 9 1 0.00 0.41 -0.26 0.00 -0.34 0.22 0.00 -0.19 0.12 10 1 0.00 -0.01 0.00 0.00 0.00 -0.29 0.00 0.00 0.94 11 1 0.00 0.41 0.26 0.00 0.34 0.22 0.00 0.19 0.12 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 -- 327.55478 337.88376 665.43854 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) 0.26443 0.25634 0.13016 Rotational constants (GHZ): 5.50974 5.34131 2.71211 Zero-point vibrational energy 246309.2 (Joules/Mol) 58.86931 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 534.21 581.86 813.03 817.73 874.38 (Kelvin) 1022.55 1087.60 1172.25 1256.82 1303.47 1319.72 1367.89 1368.96 1381.95 1456.47 1560.80 1690.80 1697.62 1766.14 1918.60 2084.83 2105.01 2251.15 2290.53 3519.96 4355.45 4358.67 4402.01 4404.41 4483.42 Zero-point correction= 0.093814 (Hartree/Particle) Thermal correction to Energy= 0.098516 Thermal correction to Enthalpy= 0.099460 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= -218.921063 Sum of electronic and thermal Free Energies= -218.953700 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 61.820 18.842 68.691 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 24.424 Vibrational 60.042 12.880 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 0.967 1.015 0.437 Q Log10(Q) Ln(Q) Total Bot 0.183528D-30 -30.736297 -70.772939 Total V=0 0.260110D+13 12.415157 28.586956 Vib (Bot) 0.142115D-42 -42.847360 -98.659692 Vib (Bot) 1 0.489899D+00 -0.309893 -0.713555 Vib (Bot) 2 0.439296D+00 -0.357242 -0.822581 Vib (Bot) 3 0.273678D+00 -0.562760 -1.295804 Vib (Bot) 4 0.271234D+00 -0.566656 -1.304775 Vib (Bot) 5 0.243747D+00 -0.613061 -1.411625 Vib (V=0) 0.201416D+01 0.304094 0.700202 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 0.067658 Vib (V=0) 4 0.106883D+01 0.028909 0.066565 Vib (V=0) 5 0.105625D+01 0.023766 0.054724 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265869D+08 7.424667 17.095928 Rotational 0.485731D+05 4.686396 10.790826 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000004287 0.000007107 2 6 0.000000000 0.000004287 0.000007107 3 6 0.000000000 -0.000053043 0.000032015 4 6 0.000000000 0.000000000 -0.000001176 5 6 0.000000000 0.000053043 0.000032015 6 1 0.000000000 0.000003863 -0.000005779 7 1 0.000000000 0.000000000 0.000019045 8 1 0.000000000 -0.000003863 -0.000005779 9 1 0.000000000 0.000031235 -0.000012489 10 1 0.000000000 0.000000000 -0.000004879 11 1 0.000000000 -0.000031235 -0.000012489 12 5 0.000000000 0.000000000 -0.000054698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054698 RMS 0.000019404 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 0.01513 0.02384 0.02971 0.03441 Eigenvalues --- 0.04731 0.05128 0.05615 0.05851 0.06293 Eigenvalues --- 0.06763 0.08434 0.09279 0.14853 0.15614 Eigenvalues --- 0.17170 0.17533 0.17888 0.24069 0.32162 Eigenvalues --- 0.35428 0.54224 0.56433 0.75500 0.76794 Eigenvalues --- 0.85711 0.98083 0.98554 1.12375 1.16720 Angle between quadratic step and forces= 48.02 degrees. ClnCor: largest displacement from symmetrization is 9.35D-13 for atom 11. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.55D-29 for atom 10. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 2.41450 0.00000 0.00000 0.00000 0.00000 2.41450 Z1 -1.36171 0.00001 0.00000 0.00001 0.00001 -1.36170 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 -2.41450 0.00000 0.00000 0.00000 0.00000 -2.41450 Z2 -1.36171 0.00001 0.00000 0.00001 0.00001 -1.36170 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -2.30433 -0.00005 0.00000 -0.00006 -0.00006 -2.30440 Z3 1.27937 0.00003 0.00000 0.00004 0.00004 1.27942 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 2.59878 0.00000 0.00000 -0.00003 -0.00003 2.59875 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 2.30433 0.00005 0.00000 0.00006 0.00006 2.30440 Z5 1.27937 0.00003 0.00000 0.00004 0.00004 1.27942 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 4.31349 0.00000 0.00000 -0.00001 -0.00001 4.31348 Z6 -2.19224 -0.00001 0.00000 -0.00007 -0.00007 -2.19231 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 -5.19936 0.00002 0.00000 0.00001 0.00001 -5.19935 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 -4.31349 0.00000 0.00000 0.00001 0.00001 -4.31348 Z8 -2.19224 -0.00001 0.00000 -0.00007 -0.00007 -2.19231 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 -4.04779 0.00003 0.00000 0.00009 0.00009 -4.04770 Z9 2.40074 -0.00001 0.00000 0.00008 0.00008 2.40082 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 4.66142 0.00000 0.00000 -0.00003 -0.00003 4.66138 X11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y11 4.04779 -0.00003 0.00000 -0.00009 -0.00009 4.04770 Z11 2.40074 -0.00001 0.00000 0.00008 0.00008 2.40082 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 -2.89673 -0.00005 0.00000 -0.00009 -0.00009 -2.89683 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000093 0.001800 YES RMS Displacement 0.000042 0.001200 YES Predicted change in Energy=-9.735049D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RB3LYP|6-31G(d,p)|C5H6B1(1-)|PM191 2|16-Nov-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine scf=conver=9||Boratabenzene frequency||-1,1|C,0.,1.2777,- 0.72058537|C,0.,-1.2777,-0.72058537|C,0.,-1.2194,0.67701463|C,0.,0.,1. 37521463|C,0.,1.2194,0.67701463|H,0.,2.2826,-1.16008537|H,0.,0.,-2.751 38537|H,0.,-2.2826,-1.16008537|H,0.,-2.142,1.27041463|H,0.,0.,2.466714 63|H,0.,2.142,1.27041463|B,0.,0.,-1.53288537||Version=EM64W-G09RevD.01 |State=1-A1|HF=-219.020523|RMSD=7.555e-010|RMSF=1.940e-005|ZeroPoint=0 .0938142|Thermal=0.0985161|Dipole=0.,0.,1.1195188|DipoleDeriv=-0.31120 01,0.,0.,0.,0.0749937,-0.259598,0.,0.1482328,-0.4279769,-0.3112001,0., 0.,0.,0.0749937,0.259598,0.,-0.1482328,-0.4279769,-0.1645267,0.,0.,0., 0.2921193,0.0048865,0.,0.1791413,0.2775564,-0.2333194,0.,0.,0.,-0.4436 871,0.,0.,0.,-0.107955,-0.1645267,0.,0.,0.,0.2921193,-0.0048865,0.,-0. 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HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 1 minutes 27.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 16 10:41:29 2014.