Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/103627/Gau-29926.inp" -scrdir="/home/scan-user-1/run/103627/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 29927. 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. 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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: ES64L-G09RevD.01 24-Apr-2013 13-Dec-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8443716.cx1b/rwf ---------------------------------------------------------------------- # 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. 1.21945 -0.677 C 0. 0. -1.3752 C 0. -1.21945 -0.677 C 0. -1.27771 0.72055 C 0. 1.27771 0.72055 H 0. 2.142 -1.27038 H 0. 0. -2.46669 H 0. -2.142 -1.27038 H 0. -2.28263 1.16004 H 0. 0. 2.75139 H 0. 2.28263 1.16004 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 1.219450 -0.677002 2 6 0 0.000000 0.000000 -1.375203 3 6 0 0.000000 -1.219450 -0.677002 4 6 0 0.000000 -1.277715 0.720552 5 6 0 0.000000 1.277715 0.720552 6 1 0 0.000000 2.142000 -1.270377 7 1 0 0.000000 0.000000 -2.466695 8 1 0 0.000000 -2.142000 -1.270377 9 1 0 0.000000 -2.282632 1.160037 10 1 0 0.000000 0.000000 2.751390 11 1 0 0.000000 2.282632 1.160037 12 5 0 0.000000 0.000000 1.532920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405184 0.000000 3 C 2.438899 1.405184 0.000000 4 C 2.861640 2.454535 1.398768 0.000000 5 C 1.398768 2.454535 2.861640 2.555429 0.000000 6 H 1.096902 2.144564 3.413421 3.957050 2.170435 7 H 2.165655 1.091492 2.165655 3.433817 3.433817 8 H 3.413421 2.144564 1.096902 2.170435 3.957050 9 H 3.954654 3.411429 2.122514 1.096816 3.587369 10 H 3.638809 4.126593 3.638809 2.399346 2.399346 11 H 2.122514 3.411429 3.954654 3.587369 1.096816 12 B 2.524047 2.908123 2.524047 1.514099 1.514099 6 7 8 9 10 6 H 0.000000 7 H 2.453435 0.000000 8 H 4.284001 2.453435 0.000000 9 H 5.048196 4.285276 2.434479 0.000000 10 H 4.556619 5.218085 4.556619 2.782591 0.000000 11 H 2.434479 4.285276 5.048196 4.565264 2.782591 12 B 3.527979 3.999615 3.527979 2.312888 1.218470 11 12 11 H 0.000000 12 B 2.312888 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 1.219450 0.677002 2 6 0 0.000000 0.000000 1.375203 3 6 0 0.000000 -1.219450 0.677002 4 6 0 0.000000 -1.277715 -0.720552 5 6 0 0.000000 1.277715 -0.720552 6 1 0 0.000000 2.142000 1.270377 7 1 0 0.000000 0.000000 2.466695 8 1 0 0.000000 -2.142000 1.270377 9 1 0 0.000000 -2.282632 -1.160037 10 1 0 0.000000 0.000000 -2.751390 11 1 0 0.000000 2.282632 -1.160037 12 5 0 0.000000 0.000000 -1.532920 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5098160 5.3410761 2.7120670 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 188.3726194072 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) = -219.020522979 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= 9.11D-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= 3.55D-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 -9.94509 Alpha occ. eigenvalues -- -6.47352 -0.60437 -0.51956 -0.46083 -0.36648 Alpha occ. eigenvalues -- -0.32170 -0.28948 -0.20936 -0.20373 -0.18995 Alpha occ. eigenvalues -- -0.16884 -0.13209 -0.09169 -0.08375 -0.03494 Alpha occ. eigenvalues -- 0.01095 Alpha virt. eigenvalues -- 0.21473 0.23248 0.26833 0.31517 0.33510 Alpha virt. eigenvalues -- 0.35290 0.35785 0.37026 0.41018 0.45220 Alpha virt. eigenvalues -- 0.48963 0.50923 0.51674 0.61209 0.61785 Alpha virt. eigenvalues -- 0.67923 0.69086 0.73809 0.76097 0.78832 Alpha virt. eigenvalues -- 0.80226 0.80419 0.81754 0.82590 0.83739 Alpha virt. eigenvalues -- 0.85613 0.86863 0.93700 0.98931 1.00624 Alpha virt. eigenvalues -- 1.01165 1.03236 1.03481 1.05601 1.11352 Alpha virt. eigenvalues -- 1.13412 1.16334 1.18819 1.26626 1.28282 Alpha virt. eigenvalues -- 1.30646 1.39444 1.39746 1.40913 1.48828 Alpha virt. eigenvalues -- 1.55974 1.58321 1.61785 1.62227 1.63728 Alpha virt. eigenvalues -- 1.75574 1.84651 1.86831 2.00409 2.06991 Alpha virt. eigenvalues -- 2.07254 2.08975 2.11659 2.11760 2.15272 Alpha virt. eigenvalues -- 2.18607 2.20394 2.28193 2.36341 2.45628 Alpha virt. eigenvalues -- 2.48175 2.50359 2.52048 2.53012 2.53654 Alpha virt. eigenvalues -- 2.58797 2.59187 2.60333 2.66647 2.66850 Alpha virt. eigenvalues -- 2.67681 2.73906 2.74840 2.77918 2.81021 Alpha virt. eigenvalues -- 2.88085 2.91980 2.93107 3.13326 3.19471 Alpha virt. eigenvalues -- 3.24203 3.31687 3.41497 3.42256 3.50886 Alpha virt. eigenvalues -- 3.62023 3.66280 3.86816 4.07554 4.38385 Alpha virt. eigenvalues -- 4.41710 4.61103 4.68165 4.95135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.860404 0.528378 -0.039735 -0.031098 0.574429 0.322494 2 C 0.528378 4.990371 0.528378 -0.037409 -0.037409 -0.070278 3 C -0.039735 0.528378 4.860404 0.574429 -0.031098 0.007306 4 C -0.031098 -0.037409 0.574429 4.812594 -0.011783 0.000212 5 C 0.574429 -0.037409 -0.031098 -0.011783 4.812594 -0.052681 6 H 0.322494 -0.070278 0.007306 0.000212 -0.052681 0.836436 7 H -0.054928 0.340039 -0.054928 0.006201 0.006201 -0.009967 8 H 0.007306 -0.070278 0.322494 -0.052681 0.000212 -0.000270 9 H 0.000827 0.008782 -0.043543 0.310660 0.003114 0.000018 10 H 0.001128 0.001589 0.001128 -0.026245 -0.026245 -0.000189 11 H -0.043543 0.008782 0.000827 0.003114 0.310660 -0.016114 12 B -0.017386 -0.078137 -0.017386 0.559736 0.559736 0.009125 7 8 9 10 11 12 1 C -0.054928 0.007306 0.000827 0.001128 -0.043543 -0.017386 2 C 0.340039 -0.070278 0.008782 0.001589 0.008782 -0.078137 3 C -0.054928 0.322494 -0.043543 0.001128 0.000827 -0.017386 4 C 0.006201 -0.052681 0.310660 -0.026245 0.003114 0.559736 5 C 0.006201 0.000212 0.003114 -0.026245 0.310660 0.559736 6 H -0.009967 -0.000270 0.000018 -0.000189 -0.016114 0.009125 7 H 0.803714 -0.009967 -0.000283 0.000012 -0.000283 0.000675 8 H -0.009967 0.836436 -0.016114 -0.000189 0.000018 0.009125 9 H -0.000283 -0.016114 0.840732 -0.002385 -0.000154 -0.060624 10 H 0.000012 -0.000189 -0.002385 0.957640 -0.002385 0.320823 11 H -0.000283 0.000018 -0.000154 -0.002385 0.840732 -0.060624 12 B 0.000675 0.009125 -0.060624 0.320823 -0.060624 3.844703 Mulliken charges: 1 1 C -0.108277 2 C -0.112807 3 C -0.108277 4 C -0.107730 5 C -0.107730 6 H -0.026093 7 H -0.026487 8 H -0.026093 9 H -0.041029 10 H -0.224682 11 H -0.041029 12 B -0.069766 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.134370 2 C -0.139293 3 C -0.134370 4 C -0.148760 5 C -0.148760 12 B -0.294448 APT charges: 1 1 C 0.135038 2 C -0.261676 3 C 0.135038 4 C -0.221390 5 C -0.221390 6 H -0.095711 7 H -0.072748 8 H -0.095711 9 H -0.093124 10 H -0.278526 11 H -0.093124 12 B 0.163324 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.039327 2 C -0.334424 3 C 0.039327 4 C -0.314514 5 C -0.314514 12 B -0.115203 Electronic spatial extent (au): = 498.8890 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.8453 Tot= 2.8453 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9730 YY= -43.8547 ZZ= -49.9599 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= 28.3854 XYY= 0.0000 XXY= 0.0000 XXZ= 2.6203 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.6398 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.1653 YYYY= -364.7331 ZZZZ= -431.1163 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.9387 XXZZ= -73.2468 YYZZ= -124.8753 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.883726194072D+02 E-N=-8.921770387115D+02 KE= 2.169337290434D+02 Symmetry A1 KE= 1.339790921465D+02 Symmetry A2 KE= 2.150440589016D+00 Symmetry B1 KE= 3.751899636934D+00 Symmetry B2 KE= 7.705229667100D+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 0.000 142.531 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 --- -7.3704 0.0009 0.0010 0.0011 0.6104 5.1479 Low frequencies --- 371.3351 404.3584 565.0615 Diagonal vibrational polarizability: 2.8338569 1.9702935 3.0011040 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 -- 371.3351 404.3584 565.0615 Red. masses -- 2.6875 3.2196 5.7675 Frc consts -- 0.2183 0.3102 1.0850 IR Inten -- 2.3048 0.0000 0.1558 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 -- 568.3494 607.6479 710.6972 Red. masses -- 6.2922 1.4181 2.2821 Frc consts -- 1.1975 0.3085 0.6791 IR Inten -- 0.0886 11.4094 3.3486 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 -- 755.8676 814.6864 873.4635 Red. masses -- 1.2428 1.2467 1.4375 Frc consts -- 0.4184 0.4875 0.6462 IR Inten -- 7.1830 0.0000 27.8603 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 -- 905.8960 917.1905 950.7240 Red. masses -- 3.5393 1.2954 6.0052 Frc consts -- 1.7113 0.6421 3.1981 IR Inten -- 0.1175 0.8690 0.3373 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 -- 951.3914 960.4039 1012.2368 Red. masses -- 1.3066 1.1663 2.3602 Frc consts -- 0.6968 0.6338 1.4248 IR Inten -- 0.0000 1.8174 3.9408 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 -- 1084.8418 1175.0983 1179.8842 Red. masses -- 1.3624 1.0797 1.1583 Frc consts -- 0.9447 0.8784 0.9500 IR Inten -- 3.3401 0.9463 1.0071 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 -0.25 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 -- 1227.4063 1333.5095 1449.0289 Red. masses -- 2.3768 2.2833 1.9895 Frc consts -- 2.1097 2.3922 2.4612 IR Inten -- 1.3487 30.6884 9.1134 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 -- 1463.0670 1564.5002 1592.0174 Red. masses -- 2.0569 4.1845 4.2840 Frc consts -- 2.5941 6.0345 6.3973 IR Inten -- 13.9047 7.2276 40.2611 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 0.37 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 -- 2446.6999 3027.4499 3029.6496 Red. masses -- 1.0948 1.0789 1.0825 Frc consts -- 3.8612 5.8263 5.8541 IR Inten -- 368.3235 108.1593 0.1209 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 -- 3059.7436 3061.3383 3116.2486 Red. masses -- 1.0928 1.0886 1.0927 Frc consts -- 6.0277 6.0108 6.2521 IR Inten -- 379.6831 10.0663 111.9762 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 -- 327.55018 337.89843 665.44860 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 0.25633 0.13016 Rotational constants (GHZ): 5.50982 5.34108 2.71207 Zero-point vibrational energy 246309.9 (Joules/Mol) 58.86947 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 534.27 581.78 813.00 817.73 874.27 (Kelvin) 1022.53 1087.52 1172.15 1256.72 1303.38 1319.63 1367.88 1368.84 1381.81 1456.38 1560.84 1690.70 1697.59 1765.96 1918.62 2084.83 2105.02 2250.96 2290.56 3520.25 4355.82 4358.98 4402.28 4404.58 4483.58 Zero-point correction= 0.093814 (Hartree/Particle) Thermal correction to Energy= 0.098517 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= -218.922006 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 0.183499D-30 -30.736367 -70.773100 Total V=0 0.260137D+13 12.415202 28.587060 Vib (Bot) 0.142089D-42 -42.847440 -98.659876 Vib (Bot) 1 0.489835D+00 -0.309950 -0.713686 Vib (Bot) 2 0.439377D+00 -0.357162 -0.822396 Vib (Bot) 3 0.273697D+00 -0.562731 -1.295735 Vib (Bot) 4 0.271235D+00 -0.566654 -1.304770 Vib (Bot) 5 0.243799D+00 -0.612968 -1.411410 Vib (V=0) 0.201433D+01 0.304130 0.700285 Vib (V=0) 1 0.119996D+01 0.079165 0.182285 Vib (V=0) 2 0.116562D+01 0.066558 0.153255 Vib (V=0) 3 0.107001D+01 0.029387 0.067667 Vib (V=0) 4 0.106883D+01 0.028909 0.066565 Vib (V=0) 5 0.105627D+01 0.023776 0.054745 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265869D+08 7.424667 17.095928 Rotational 0.485742D+05 4.686406 10.790848 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000022809 -0.000061213 2 6 0.000000000 0.000000000 0.000023050 3 6 0.000000000 0.000022809 -0.000061213 4 6 0.000000000 0.000008221 0.000050076 5 6 0.000000000 -0.000008221 0.000050076 6 1 0.000000000 -0.000004312 -0.000006105 7 1 0.000000000 0.000000000 -0.000001256 8 1 0.000000000 0.000004312 -0.000006105 9 1 0.000000000 0.000001086 0.000008427 10 1 0.000000000 0.000000000 -0.000010245 11 1 0.000000000 -0.000001086 0.000008427 12 5 0.000000000 0.000000000 0.000006082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061213 RMS 0.000020149 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 --- 0.04731 0.05127 0.05615 0.05850 0.06292 Eigenvalues --- 0.06762 0.08435 0.09279 0.14852 0.15615 Eigenvalues --- 0.17168 0.17534 0.17887 0.24068 0.32165 Eigenvalues --- 0.35428 0.54227 0.56436 0.75507 0.76782 Eigenvalues --- 0.85706 0.98097 0.98562 1.12366 1.16729 Angle between quadratic step and forces= 62.17 degrees. ClnCor: largest displacement from symmetrization is 2.33D-13 for atom 10. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.43D-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 2.30443 -0.00002 0.00000 -0.00003 -0.00003 2.30440 Z1 -1.27935 -0.00006 0.00000 -0.00007 -0.00007 -1.27942 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 0.00002 0.00000 0.00000 0.00000 -2.59875 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -2.30443 0.00002 0.00000 0.00003 0.00003 -2.30440 Z3 -1.27935 -0.00006 0.00000 -0.00007 -0.00007 -1.27942 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -2.41453 0.00001 0.00000 0.00003 0.00003 -2.41450 Z4 1.36165 0.00005 0.00000 0.00005 0.00005 1.36170 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 2.41453 -0.00001 0.00000 -0.00003 -0.00003 2.41450 Z5 1.36165 0.00005 0.00000 0.00005 0.00005 1.36170 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 4.04779 0.00000 0.00000 -0.00009 -0.00009 4.04770 Z6 -2.40066 -0.00001 0.00000 -0.00015 -0.00015 -2.40082 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 -4.04779 0.00000 0.00000 0.00009 0.00009 -4.04770 Z8 -2.40066 -0.00001 0.00000 -0.00015 -0.00015 -2.40082 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 -4.31355 0.00000 0.00000 0.00007 0.00007 -4.31348 Z9 2.19215 0.00001 0.00000 0.00016 0.00016 2.19231 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 5.19937 -0.00001 0.00000 -0.00002 -0.00002 5.19936 X11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y11 4.31355 0.00000 0.00000 -0.00007 -0.00007 4.31348 Z11 2.19215 0.00001 0.00000 0.00016 0.00016 2.19231 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 0.00001 0.00000 0.00003 0.00003 2.89683 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000162 0.001800 YES RMS Displacement 0.000063 0.001200 YES Predicted change in Energy=-1.074514D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-15-1\Freq\RB3LYP\6-31G(d,p)\C5H6B1(1-)\SCAN-USER-1\13- Dec-2014\0\\# freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine scf=conver=9\\Boratabenzene frequency\\-1,1\C,0.,1.21944973,-0 .67700168\C,0.,0.,-1.3752029\C,0.,-1.21944973,-0.67700168\C,0.,-1.2777 1467,0.72055182\C,0.,1.27771467,0.72055182\H,0.,2.14200032,-1.27037676 \H,0.,0.,-2.4666949\H,0.,-2.14200032,-1.27037676\H,0.,-2.28263211,1.16 003681\H,0.,0.,2.7513901\H,0.,2.28263211,1.16003681\B,0.,0.,1.5329201\ \Version=ES64L-G09RevD.01\State=1-A1\HF=-219.020523\RMSD=7.556e-10\RMS F=2.015e-05\ZeroPoint=0.0938145\Thermal=0.0985166\Dipole=0.,0.,-1.1194 46\DipoleDeriv=-0.1645263,0.,0.,0.,0.2920651,0.0049064,0.,0.1792048,0. 2775762,-0.2333527,0.,0.,0.,-0.4436836,0.,0.,0.,-0.1079918,-0.1645263, 0.,0.,0.,0.2920651,-0.0049064,0.,-0.1792048,0.2775762,-0.311203,0.,0., 0.,0.0750337,-0.2596424,0.,0.148262,-0.4279996,-0.311203,0.,0.,0.,0.07 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-0.00000608\\\@ OLD AGE AND TREACHERY WILL ALWAYS PREVAIL OVER YOUTH AND SKILL. Job cpu time: 0 days 0 hours 3 minutes 56.2 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Sat Dec 13 12:55:44 2014.