Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1140. 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=\\icnas2.cc.ic.ac.uk\jjs312\Desktop\Y3 Inorg comput\aromaticity\boratabenze ne\JS_631G_freq_BORATABENZENE.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. 0. 1.3752 C 0. 1.21943 0.67704 C 0. 1.2777 -0.72058 C 0. -1.2777 -0.72058 C 0. -1.21943 0.67704 H 0. 0. 2.4667 H 0. 2.14196 1.27044 H 0. 2.2826 -1.16011 H 0. 0. -2.75139 H 0. -2.2826 -1.16011 H 0. -2.14196 1.27044 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 0.000000 1.375203 2 6 0 0.000000 1.219429 0.677036 3 6 0 0.000000 1.277695 -0.720583 4 6 0 0.000000 -1.277695 -0.720583 5 6 0 0.000000 -1.219429 0.677036 6 1 0 0.000000 0.000000 2.466695 7 1 0 0.000000 2.141964 1.270435 8 1 0 0.000000 2.282597 -1.160106 9 1 0 0.000000 0.000000 -2.751388 10 1 0 0.000000 -2.282597 -1.160106 11 1 0 0.000000 -2.141964 1.270435 12 5 0 0.000000 0.000000 -1.532922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405149 0.000000 3 C 2.454552 1.398833 0.000000 4 C 2.454552 2.861637 2.555390 0.000000 5 C 1.405149 2.438858 2.861637 1.398833 0.000000 6 H 1.091492 2.165615 3.433838 3.433838 2.165615 7 H 2.144525 1.096902 2.170510 3.957047 3.413369 8 H 3.411457 2.122597 1.096817 3.587319 3.954653 9 H 4.126591 3.638832 2.399307 2.399307 3.638832 10 H 3.411457 3.954653 3.587319 1.096817 2.122597 11 H 2.144525 3.413369 3.957047 2.170510 1.096902 12 B 2.908125 2.524068 1.514067 1.514067 2.524068 6 7 8 9 10 6 H 0.000000 7 H 2.453375 0.000000 8 H 4.285316 2.434606 0.000000 9 H 5.218083 4.556651 2.782522 0.000000 10 H 4.285316 5.048195 4.565194 2.782522 0.000000 11 H 2.453375 4.283928 5.048195 4.556651 2.434606 12 B 3.999617 3.528005 2.312843 1.218466 2.312843 11 12 11 H 0.000000 12 B 3.528005 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 0.000000 1.375203 2 6 0 0.000000 1.219429 0.677036 3 6 0 0.000000 1.277695 -0.720583 4 6 0 0.000000 -1.277695 -0.720583 5 6 0 0.000000 -1.219429 0.677036 6 1 0 0.000000 0.000000 2.466695 7 1 0 0.000000 2.141964 1.270435 8 1 0 0.000000 2.282597 -1.160106 9 1 0 0.000000 0.000000 -2.751388 10 1 0 0.000000 -2.282597 -1.160106 11 1 0 0.000000 -2.141964 1.270435 12 5 0 0.000000 0.000000 -1.532922 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5096434 5.3412486 2.7120697 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 188.3724969968 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) = -219.020522989 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= 5.63D-12 3.30D-07. 2 vectors produced by pass 7 Test12= 7.70D-15 3.70D-09 XBig12= 4.87D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 2.36D-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 -0.08375 -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 2.00411 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 2.50354 2.52050 2.53012 2.53654 Alpha virt. eigenvalues -- 2.58795 2.59189 2.60334 2.66648 2.66849 Alpha virt. eigenvalues -- 2.67680 2.73908 2.74837 2.77917 2.81020 Alpha virt. eigenvalues -- 2.88085 2.91980 2.93106 3.13327 3.19470 Alpha virt. eigenvalues -- 3.24202 3.31687 3.41497 3.42256 3.50885 Alpha virt. eigenvalues -- 3.62023 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 4.990310 0.528389 -0.037406 -0.037406 0.528389 0.340042 2 C 0.528389 4.860435 0.574409 -0.031099 -0.039742 -0.054931 3 C -0.037406 0.574409 4.812595 -0.011783 -0.031099 0.006201 4 C -0.037406 -0.031099 -0.011783 4.812595 0.574409 0.006201 5 C 0.528389 -0.039742 -0.031099 0.574409 4.860435 -0.054931 6 H 0.340042 -0.054931 0.006201 0.006201 -0.054931 0.803719 7 H -0.070278 0.322495 -0.052679 0.000212 0.007307 -0.009969 8 H 0.008781 -0.043544 0.310662 0.003115 0.000827 -0.000283 9 H 0.001589 0.001128 -0.026247 -0.026247 0.001128 0.000012 10 H 0.008781 0.000827 0.003115 0.310662 -0.043544 -0.000283 11 H -0.070278 0.007307 0.000212 -0.052679 0.322495 -0.009969 12 B -0.078134 -0.017383 0.559747 0.559747 -0.017383 0.000675 7 8 9 10 11 12 1 C -0.070278 0.008781 0.001589 0.008781 -0.070278 -0.078134 2 C 0.322495 -0.043544 0.001128 0.000827 0.007307 -0.017383 3 C -0.052679 0.310662 -0.026247 0.003115 0.000212 0.559747 4 C 0.000212 0.003115 -0.026247 0.310662 -0.052679 0.559747 5 C 0.007307 0.000827 0.001128 -0.043544 0.322495 -0.017383 6 H -0.009969 -0.000283 0.000012 -0.000283 -0.009969 0.000675 7 H 0.836427 -0.016108 -0.000189 0.000018 -0.000271 0.009124 8 H -0.016108 0.840726 -0.002386 -0.000154 0.000018 -0.060627 9 H -0.000189 -0.002386 0.957648 -0.002386 -0.000189 0.320824 10 H 0.000018 -0.000154 -0.002386 0.840726 -0.016108 -0.060627 11 H -0.000271 0.000018 -0.000189 -0.016108 0.836427 0.009124 12 B 0.009124 -0.060627 0.320824 -0.060627 0.009124 3.844686 Mulliken charges: 1 1 C -0.112779 2 C -0.108293 3 C -0.107727 4 C -0.107727 5 C -0.108293 6 H -0.026484 7 H -0.026091 8 H -0.041028 9 H -0.224685 10 H -0.041028 11 H -0.026091 12 B -0.069775 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.139263 2 C -0.134384 3 C -0.148754 4 C -0.148754 5 C -0.134384 12 B -0.294460 APT charges: 1 1 C -0.261615 2 C 0.134981 3 C -0.221351 4 C -0.221351 5 C 0.134981 6 H -0.072752 7 H -0.095706 8 H -0.093123 9 H -0.278527 10 H -0.093123 11 H -0.095706 12 B 0.163292 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.334367 2 C 0.039275 3 C -0.314474 4 C -0.314474 5 C 0.039275 12 B -0.115235 Electronic spatial extent (au): = 498.8886 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= -43.8548 ZZ= -49.9597 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2895 YY= 1.4077 ZZ= -4.6972 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 28.3865 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= -364.7249 ZZZZ= -431.1258 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.9374 XXZZ= -73.2482 YYZZ= -124.8739 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.883724969968D+02 E-N=-8.921767728140D+02 KE= 2.169336919385D+02 Symmetry A1 KE= 1.339790770400D+02 Symmetry A2 KE= 2.150426016985D+00 Symmetry B1 KE= 3.751895763338D+00 Symmetry B2 KE= 7.705229311818D+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 --- -7.2579 -0.0005 -0.0002 0.0004 3.1967 4.5275 Low frequencies --- 371.2965 404.4162 565.0822 Diagonal vibrational polarizability: 2.8337208 1.9701909 3.0008206 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 404.4162 565.0822 Red. masses -- 2.6876 3.2195 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 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.00 2 6 -0.08 0.00 0.00 0.22 0.00 0.00 0.00 0.23 0.22 3 6 -0.14 0.00 0.00 -0.23 0.00 0.00 0.00 -0.22 0.21 4 6 -0.14 0.00 0.00 0.23 0.00 0.00 0.00 -0.22 -0.21 5 6 -0.08 0.00 0.00 -0.22 0.00 0.00 0.00 0.23 -0.22 6 1 0.38 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 7 1 -0.20 0.00 0.00 0.52 0.00 0.00 0.00 0.31 0.08 8 1 -0.35 0.00 0.00 -0.36 0.00 0.00 0.00 -0.34 -0.06 9 1 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.29 0.00 10 1 -0.35 0.00 0.00 0.36 0.00 0.00 0.00 -0.34 0.06 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 -- 568.3388 607.6598 710.6889 Red. masses -- 6.2921 1.4179 2.2825 Frc consts -- 1.1975 0.3085 0.6792 IR Inten -- 0.0886 11.4075 3.3468 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.32 0.12 0.00 0.00 0.14 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 0.29 0.01 0.10 0.00 0.00 0.09 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 -0.20 -0.03 -0.05 0.00 0.00 -0.18 0.00 0.00 6 1 0.00 0.00 -0.31 -0.28 0.00 0.00 0.59 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 0.18 -0.21 -0.31 0.00 0.00 0.50 0.00 0.00 9 1 0.00 0.00 0.37 -0.54 0.00 0.00 0.18 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 -0.02 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 -- 755.8946 814.6902 873.4668 Red. masses -- 1.2428 1.2467 1.4375 Frc consts -- 0.4184 0.4875 0.6462 IR Inten -- 7.1867 0.0000 27.8581 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 0.00 0.00 0.00 0.00 -0.05 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 -0.04 0.00 0.00 0.07 0.00 0.00 0.06 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 0.01 0.00 0.00 -0.08 0.00 0.00 0.05 0.00 0.00 6 1 -0.82 0.00 0.00 0.00 0.00 0.00 0.19 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 0.28 0.00 0.00 -0.55 0.00 0.00 -0.29 0.00 0.00 9 1 0.36 0.00 0.00 0.00 0.00 0.00 0.77 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 -0.09 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 -- 905.9368 917.1975 950.7270 Red. masses -- 3.5402 1.2954 6.0052 Frc consts -- 1.7119 0.6421 3.1981 IR Inten -- 0.1171 0.8671 0.3364 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.00 0.03 0.00 0.00 0.00 -0.22 2 6 0.00 0.02 0.06 0.00 -0.04 -0.06 0.00 0.31 0.18 3 6 0.00 0.25 -0.04 0.00 -0.06 0.00 0.00 -0.13 0.09 4 6 0.00 -0.25 -0.04 0.00 -0.06 0.00 0.00 0.13 0.09 5 6 0.00 -0.02 0.06 0.00 -0.04 0.06 0.00 -0.31 0.18 6 1 0.00 0.00 0.14 0.00 0.19 0.00 0.00 0.00 -0.20 7 1 0.00 -0.04 0.17 0.00 0.00 -0.12 0.00 0.25 0.26 8 1 0.00 0.43 0.33 0.00 -0.10 -0.08 0.00 -0.21 -0.15 9 1 0.00 0.00 -0.30 0.00 0.94 0.00 0.00 0.00 -0.32 10 1 0.00 -0.43 0.33 0.00 -0.10 0.08 0.00 0.21 -0.15 11 1 0.00 0.04 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 -- 951.3734 960.3913 1012.2726 Red. masses -- 1.3066 1.1663 2.3593 Frc consts -- 0.6968 0.6338 1.4244 IR Inten -- 0.0000 1.8177 3.9347 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.25 2 6 -0.09 0.00 0.00 0.06 0.00 0.00 0.00 0.13 0.00 3 6 0.08 0.00 0.00 -0.05 0.00 0.00 0.00 0.02 -0.10 4 6 -0.08 0.00 0.00 -0.05 0.00 0.00 0.00 -0.02 -0.10 5 6 0.09 0.00 0.00 0.06 0.00 0.00 0.00 -0.13 0.00 6 1 0.00 0.00 0.00 0.32 0.00 0.00 0.00 0.00 0.26 7 1 0.53 0.00 0.00 -0.53 0.00 0.00 0.00 0.31 -0.25 8 1 -0.45 0.00 0.00 0.38 0.00 0.00 0.00 -0.14 -0.48 9 1 0.00 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 0.05 10 1 0.45 0.00 0.00 0.38 0.00 0.00 0.00 0.14 -0.48 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 -- 1084.7872 1175.1207 1179.8394 Red. masses -- 1.3624 1.0797 1.1584 Frc consts -- 0.9446 0.8784 0.9501 IR Inten -- 3.3528 0.9439 1.0097 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 0.00 -0.01 2 6 0.00 0.04 0.04 0.00 -0.03 0.03 0.00 0.05 -0.05 3 6 0.00 0.04 -0.08 0.00 0.00 0.02 0.00 -0.01 0.04 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 -0.04 0.00 -0.03 -0.03 0.00 -0.05 -0.05 6 1 0.00 -0.43 0.00 0.00 0.72 0.00 0.00 0.00 -0.01 7 1 0.00 -0.08 0.24 0.00 -0.24 0.37 0.00 0.31 -0.45 8 1 0.00 -0.15 -0.52 0.00 -0.08 -0.18 0.00 0.15 0.42 9 1 0.00 0.26 0.00 0.00 -0.09 0.00 0.00 0.00 0.02 10 1 0.00 -0.15 0.52 0.00 -0.08 0.18 0.00 -0.15 0.42 11 1 0.00 -0.08 -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 -- 1227.4666 1333.4541 1449.0063 Red. masses -- 2.3768 2.2851 1.9902 Frc consts -- 2.1099 2.3939 2.4620 IR Inten -- 1.3497 30.6981 9.1254 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 -0.16 0.00 0.00 0.00 -0.04 2 6 0.00 0.04 -0.06 0.00 0.02 -0.09 0.00 -0.08 -0.01 3 6 0.00 0.09 0.02 0.00 0.08 0.17 0.00 0.09 0.15 4 6 0.00 0.09 -0.02 0.00 0.08 -0.17 0.00 -0.09 0.15 5 6 0.00 0.04 0.06 0.00 0.02 0.09 0.00 0.08 -0.01 6 1 0.00 0.07 0.00 0.00 0.31 0.00 0.00 0.00 -0.06 7 1 0.00 -0.12 0.21 0.00 0.18 -0.35 0.00 0.15 -0.38 8 1 0.00 0.24 0.35 0.00 -0.19 -0.43 0.00 -0.19 -0.49 9 1 0.00 0.62 0.00 0.00 -0.16 0.00 0.00 0.00 -0.13 10 1 0.00 0.24 -0.35 0.00 -0.19 0.43 0.00 0.19 -0.49 11 1 0.00 -0.12 -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 -- 1462.9762 1564.6029 1591.9131 Red. masses -- 2.0550 4.1866 4.2807 Frc consts -- 2.5914 6.0384 6.3916 IR Inten -- 13.8620 7.2352 40.2288 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 0.38 0.00 0.00 0.00 -0.17 2 6 0.00 -0.05 0.17 0.00 -0.20 0.04 0.00 -0.13 0.29 3 6 0.00 0.04 -0.09 0.00 0.12 0.09 0.00 0.01 -0.19 4 6 0.00 0.04 0.09 0.00 0.12 -0.09 0.00 -0.01 -0.19 5 6 0.00 -0.05 -0.17 0.00 -0.20 -0.04 0.00 0.13 0.29 6 1 0.00 0.56 0.00 0.00 -0.63 0.00 0.00 0.00 -0.18 7 1 0.00 0.33 -0.40 0.00 -0.06 -0.20 0.00 0.34 -0.46 8 1 0.00 0.09 -0.03 0.00 -0.07 -0.32 0.00 0.09 -0.02 9 1 0.00 0.20 0.00 0.00 0.09 0.00 0.00 0.00 0.05 10 1 0.00 0.09 0.03 0.00 -0.07 0.32 0.00 -0.09 -0.02 11 1 0.00 0.33 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 -- 2446.7211 3027.4560 3029.6558 Red. masses -- 1.0948 1.0789 1.0825 Frc consts -- 3.8613 5.8263 5.8541 IR Inten -- 368.3306 108.1412 0.1236 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 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 0.03 -0.01 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 0.04 -0.02 0.00 -0.04 0.02 6 1 0.00 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 0.45 0.28 0.00 0.43 0.27 8 1 0.00 0.02 -0.02 0.00 -0.41 0.18 0.00 -0.45 0.20 9 1 0.00 0.00 0.99 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.00 -0.02 -0.02 0.00 0.41 0.18 0.00 -0.45 -0.20 11 1 0.00 -0.01 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 -- 3059.7408 3061.3335 3116.2439 Red. masses -- 1.0928 1.0886 1.0927 Frc consts -- 6.0276 6.0107 6.2521 IR Inten -- 379.6642 10.0680 111.9939 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.08 2 6 0.00 -0.04 -0.02 0.00 -0.03 -0.02 0.00 -0.02 -0.01 3 6 0.00 -0.04 0.02 0.00 -0.04 0.02 0.00 -0.01 0.00 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 0.03 -0.02 0.00 0.02 -0.01 6 1 0.00 -0.01 0.00 0.00 0.00 -0.30 0.00 0.00 0.94 7 1 0.00 0.41 0.26 0.00 0.34 0.22 0.00 0.19 0.12 8 1 0.00 0.46 -0.21 0.00 0.49 -0.22 0.00 0.08 -0.04 9 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 10 1 0.00 0.46 0.21 0.00 -0.49 -0.22 0.00 -0.08 -0.04 11 1 0.00 0.41 -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 -- 327.56044 337.88751 665.44795 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): 5.50964 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 1256.72 1303.44 1319.64 1367.88 1368.81 1381.79 1456.43 1560.76 1690.73 1697.52 1766.05 1918.54 2084.79 2104.89 2251.11 2290.40 3520.28 4355.83 4358.99 4402.28 4404.57 4483.57 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 0.183514D-30 -30.736331 -70.773016 Total V=0 0.260132D+13 12.415194 28.587040 Vib (Bot) 0.142101D-42 -42.847403 -98.659791 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 -0.562755 -1.295792 Vib (Bot) 4 0.271243D+00 -0.566642 -1.304741 Vib (Bot) 5 0.243791D+00 -0.612982 -1.411442 Vib (V=0) 0.201429D+01 0.304121 0.700265 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 0.028910 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 0.485742D+05 4.686405 10.790847 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000000773 2 6 0.000000000 0.000004149 -0.000001708 3 6 0.000000000 0.000003765 0.000007174 4 6 0.000000000 -0.000003765 0.000007174 5 6 0.000000000 -0.000004149 -0.000001708 6 1 0.000000000 0.000000000 0.000002694 7 1 0.000000000 -0.000002430 0.000001606 8 1 0.000000000 0.000000165 -0.000002372 9 1 0.000000000 0.000000000 0.000007521 10 1 0.000000000 -0.000000165 -0.000002372 11 1 0.000000000 0.000002430 0.000001606 12 5 0.000000000 0.000000000 -0.000018844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018844 RMS 0.000004148 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 1.12380 1.16712 Angle between quadratic step and forces= 57.52 degrees. ClnCor: largest displacement from symmetrization is 2.58D-13 for atom 11. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.58D-29 for atom 9. 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 2.59876 0.00000 0.00000 -0.00001 -0.00001 2.59875 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 2.30439 0.00000 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 2.41449 0.00000 0.00000 0.00001 0.00001 2.41450 Z3 -1.36170 0.00001 0.00000 0.00000 0.00000 -1.36170 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 -1.36170 0.00001 0.00000 0.00000 0.00000 -1.36170 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -2.30439 0.00000 0.00000 -0.00001 -0.00001 -2.30440 Z5 1.27941 0.00000 0.00000 0.00000 0.00000 1.27941 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z6 4.66138 0.00000 0.00000 0.00000 0.00000 4.66138 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 4.04773 0.00000 0.00000 -0.00002 -0.00002 4.04770 Z7 2.40077 0.00000 0.00000 0.00004 0.00004 2.40082 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 4.31348 0.00000 0.00000 0.00000 0.00000 4.31348 Z8 -2.19228 0.00000 0.00000 -0.00003 -0.00003 -2.19232 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z9 -5.19937 0.00001 0.00000 0.00001 0.00001 -5.19936 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 -0.00003 -0.00003 -2.19232 X11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y11 -4.04773 0.00000 0.00000 0.00002 0.00002 -4.04770 Z11 2.40077 0.00000 0.00000 0.00004 0.00004 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 -2.89680 -0.00002 0.00000 -0.00003 -0.00003 -2.89683 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000041 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-5.999730D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RB3LYP|6-31G(d,p)|C5H6B1(1-)|JJS31 2|09-Mar-2015|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine scf=conver=9||Boratabenzene frequency||-1,1|C,0.,0.,1.375 203|C,0.,1.219429,0.677036|C,0.,1.277695,-0.720583|C,0.,-1.277695,-0.7 20583|C,0.,-1.219429,0.677036|H,0.,0.,2.466695|H,0.,2.141964,1.270435| H,0.,2.282597,-1.160106|H,0.,0.,-2.751388|H,0.,-2.282597,-1.160106|H,0 .,-2.141964,1.270435|B,0.,0.,-1.532922||Version=EM64W-G09RevD.01|State =1-A1|HF=-219.020523|RMSD=7.558e-010|RMSF=4.148e-006|ZeroPoint=0.09381 44|Thermal=0.0985164|Dipole=0.,0.,1.1195322|DipoleDeriv=-0.2333139,0., 0.,0.,-0.4436265,0.,0.,0.,-0.1079036,-0.1645436,0.,0.,0.,0.2920081,-0. 0049074,0.,-0.1791659,0.2774788,-0.3111938,0.,0.,0.,0.0750559,-0.25960 52,0.,0.1482429,-0.4279144,-0.3111938,0.,0.,0.,0.0750559,0.2596052,0., -0.1482429,-0.4279144,-0.1645436,0.,0.,0.,0.2920081,0.0049074,0.,0.179 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OLD HORSE! WHAT BROUGHT YOU HERE? FROM SACARAP' TO PORTLAND PIER I'VE CARTED STONE THIS MANY A YEAR; TILL, KILLED BY BLOWS AND SORE ABUSE, THEY SALTED ME DOWN FOR SAILORS' USE. THE SAILORS THEY DO ME DESPISE; THEY TURN ME OVER AND DAMN MY EYES; CUT OFF MY MEAT, AND SCRAPE MY BONES, AND PITCH ME OVER TO DAVY JONES. SAILORS' COMPLAINT ABOUT THE BEEF SERVED ON SHIPBOARD, CIRCA 1835. Job cpu time: 0 days 0 hours 1 minutes 22.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 09 18:39:06 2015.