Entering Link 1 = C:\G09W\l1.exe PID= 824. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 24-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\mc1210\Desktop\lab\Boratabenzene\Boratabenzene_opt_fre.chk ------------------------------------------------ # freq b3lyp/6-31g(d,p) nosymm geom=connectivity ------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Charge = -1 Multiplicity = 1 Symbolic Z-Matrix: C -1.22369 0.73438 0.00008 C 0.17403 0.79203 0.0004 C 0.87194 2.01175 -0.00002 C 0.17414 3.23159 -0.00111 C -1.22353 3.28935 -0.00157 H -1.66265 -0.27094 0.00065 H 0.76792 -0.13004 0.00124 H 1.96359 2.01172 0.00043 H 0.76817 4.15356 -0.00148 H -1.66248 4.29469 -0.00234 H -3.25422 2.012 -0.00125 B -2.03574 2.01188 -0.00094 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 -1.223686 0.734382 0.000084 2 6 0 0.174028 0.792026 0.000402 3 6 0 0.871942 2.011752 -0.000023 4 6 0 0.174143 3.231586 -0.001111 5 6 0 -1.223532 3.289352 -0.001571 6 1 0 -1.662649 -0.270944 0.000645 7 1 0 0.767920 -0.130036 0.001239 8 1 0 1.963592 2.011718 0.000425 9 1 0 0.768166 4.153564 -0.001480 10 1 0 -1.662476 4.294688 -0.002338 11 1 0 -3.254223 2.012002 -0.001246 12 5 0 -2.035741 2.011880 -0.000937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398902 0.000000 3 C 2.454248 1.405281 0.000000 4 C 2.861810 2.439560 1.405318 0.000000 5 C 2.554971 2.861785 2.454236 1.398868 0.000000 6 H 1.096982 2.122095 3.410990 3.954937 3.587274 7 H 2.171109 1.096771 2.144313 3.413661 3.957032 8 H 3.433705 2.165684 1.091650 2.165689 3.433673 9 H 3.957055 3.413640 2.144325 1.096771 2.171111 10 H 3.587244 3.954920 3.411023 2.122111 1.096984 11 H 2.399040 3.638853 4.126165 3.638829 2.399027 12 B 1.513749 2.524109 2.907683 2.524137 1.513809 6 7 8 9 10 6 H 0.000000 7 H 2.434650 0.000000 8 H 4.284877 2.452905 0.000000 9 H 5.048281 4.283601 2.452866 0.000000 10 H 4.565633 5.048269 4.284895 2.434736 0.000000 11 H 2.782976 4.556969 5.217815 4.556962 2.782861 12 B 2.313112 3.528218 3.999333 3.528272 2.313124 11 12 11 H 0.000000 12 B 1.218482 0.000000 Symmetry turned off by external request. Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5104238 5.3407796 2.7121378 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3729151037 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27462607. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.020529839 A.U. after 13 cycles Convg = 0.8162D-08 -V/T = 2.0096 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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 canonical form, NReq=27181071. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 1.12D+02 7.56D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 1.98D+01 1.64D+00. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 1.29D-01 8.88D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 2.85D-04 4.11D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 2.49D-07 9.11D-05. 24 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 1.99D-10 3.54D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 1.89D-13 7.19D-08. 1 vectors produced by pass 7 Test12= 5.33D-15 2.56D-09 XBig12= 1.80D-16 3.14D-09. Inverted reduced A of dimension 208 with in-core refinement. Isotropic polarizability for W= 0.000000 65.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -9.98369 -9.98368 -9.97445 -9.94513 -9.94512 Alpha occ. eigenvalues -- -6.47347 -0.60434 -0.51956 -0.46080 -0.36651 Alpha occ. eigenvalues -- -0.32174 -0.28940 -0.20944 -0.20375 -0.18988 Alpha occ. eigenvalues -- -0.16871 -0.13208 -0.09171 -0.08387 -0.03493 Alpha occ. eigenvalues -- 0.01094 Alpha virt. eigenvalues -- 0.21469 0.23249 0.26833 0.31516 0.33505 Alpha virt. eigenvalues -- 0.35289 0.35787 0.37027 0.41018 0.45214 Alpha virt. eigenvalues -- 0.48963 0.50936 0.51657 0.61206 0.61754 Alpha virt. eigenvalues -- 0.67918 0.69094 0.73828 0.76097 0.78817 Alpha virt. eigenvalues -- 0.80228 0.80421 0.81753 0.82601 0.83742 Alpha virt. eigenvalues -- 0.85615 0.86862 0.93698 0.98932 1.00632 Alpha virt. eigenvalues -- 1.01162 1.03226 1.03475 1.05596 1.11343 Alpha virt. eigenvalues -- 1.13404 1.16342 1.18818 1.26624 1.28277 Alpha virt. eigenvalues -- 1.30655 1.39453 1.39744 1.40915 1.48842 Alpha virt. eigenvalues -- 1.55973 1.58330 1.61771 1.62215 1.63740 Alpha virt. eigenvalues -- 1.75573 1.84677 1.86780 2.00387 2.06996 Alpha virt. eigenvalues -- 2.07251 2.08975 2.11647 2.11753 2.15283 Alpha virt. eigenvalues -- 2.18609 2.20395 2.28185 2.36370 2.45645 Alpha virt. eigenvalues -- 2.48160 2.50336 2.52033 2.52998 2.53629 Alpha virt. eigenvalues -- 2.58812 2.59224 2.60336 2.66664 2.66838 Alpha virt. eigenvalues -- 2.67677 2.73899 2.74821 2.77916 2.81006 Alpha virt. eigenvalues -- 2.88052 2.91969 2.93075 3.13357 3.19433 Alpha virt. eigenvalues -- 3.24209 3.31682 3.41438 3.42267 3.50917 Alpha virt. eigenvalues -- 3.62027 3.66264 3.86818 4.07536 4.38381 Alpha virt. eigenvalues -- 4.41717 4.61097 4.68170 4.95137 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.812409 0.574248 -0.037435 -0.031109 -0.011677 0.310597 2 C 0.574248 4.860657 0.528622 -0.039822 -0.031112 -0.043589 3 C -0.037435 0.528622 4.989905 0.528592 -0.037434 0.008782 4 C -0.031109 -0.039822 0.528592 4.860652 0.574277 0.000831 5 C -0.011677 -0.031112 -0.037434 0.574277 4.812453 0.003113 6 H 0.310597 -0.043589 0.008782 0.000831 0.003113 0.840847 7 H -0.052632 0.322529 -0.070242 0.007298 0.000211 -0.016094 8 H 0.006209 -0.054934 0.339879 -0.054932 0.006209 -0.000283 9 H 0.000211 0.007298 -0.070241 0.322528 -0.052634 0.000018 10 H 0.003112 0.000831 0.008781 -0.043590 0.310598 -0.000154 11 H -0.026243 0.001131 0.001585 0.001131 -0.026248 -0.002399 12 B 0.559861 -0.017497 -0.078069 -0.017495 0.559817 -0.060575 7 8 9 10 11 12 1 C -0.052632 0.006209 0.000211 0.003112 -0.026243 0.559861 2 C 0.322529 -0.054934 0.007298 0.000831 0.001131 -0.017497 3 C -0.070242 0.339879 -0.070241 0.008781 0.001585 -0.078069 4 C 0.007298 -0.054932 0.322528 -0.043590 0.001131 -0.017495 5 C 0.000211 0.006209 -0.052634 0.310598 -0.026248 0.559817 6 H -0.016094 -0.000283 0.000018 -0.000154 -0.002399 -0.060575 7 H 0.836215 -0.009967 -0.000270 0.000018 -0.000189 0.009115 8 H -0.009967 0.803976 -0.009966 -0.000283 0.000012 0.000678 9 H -0.000270 -0.009966 0.836219 -0.016092 -0.000189 0.009115 10 H 0.000018 -0.000283 -0.016092 0.840836 -0.002398 -0.060568 11 H -0.000189 0.000012 -0.000189 -0.002398 0.957583 0.320897 12 B 0.009115 0.000678 0.009115 -0.060568 0.320897 3.844706 Mulliken atomic charges: 1 1 C -0.107551 2 C -0.108363 3 C -0.112726 4 C -0.108360 5 C -0.107572 6 H -0.041094 7 H -0.025994 8 H -0.026597 9 H -0.025996 10 H -0.041090 11 H -0.224672 12 B -0.069984 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.148645 2 C -0.134357 3 C -0.139323 4 C -0.134356 5 C -0.148662 12 B -0.294656 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 APT atomic charges: 1 1 C -0.221025 2 C 0.134534 3 C -0.261029 4 C 0.134507 5 C -0.220991 6 H -0.093335 7 H -0.095490 8 H -0.073009 9 H -0.095492 10 H -0.093334 11 H -0.278417 12 B 0.163081 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.314361 2 C 0.039045 3 C -0.334039 4 C 0.039016 5 C -0.314325 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 B -0.115336 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 1146.0071 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2623 Y= -9.6633 Z= 0.0034 Tot= 11.0032 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.0407 YY= -63.2939 ZZ= -41.9733 XY= 10.5870 XZ= -0.0053 YZ= 0.0079 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9381 YY= -10.1913 ZZ= 11.1294 XY= 10.5870 XZ= -0.0053 YZ= 0.0079 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 106.5379 YYY= -303.7866 ZZZ= 0.0662 XYY= 48.0088 XXY= -108.7214 XXZ= 0.0367 XZZ= 23.7305 YZZ= -84.4430 YYZ= 0.0423 XYZ= -0.0125 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -565.7946 YYYY= -1508.3923 ZZZZ= -47.1659 XXXY= 214.3389 XXXZ= -0.1276 YYYX= 204.0542 YYYZ= 0.2828 ZZZX= -0.0898 ZZZY= 0.2389 XXYY= -359.3744 XXZZ= -86.4972 YYZZ= -240.8257 XXYZ= 0.1082 YYXZ= -0.0597 ZZXY= 47.7415 N-N= 1.883729151037D+02 E-N=-8.921775240443D+02 KE= 2.169335737061D+02 Exact polarizability: 86.199 0.000 83.378 0.018 -0.036 26.847 Approx polarizability: 142.512 0.000 136.511 0.031 -0.061 40.291 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -13.1144 0.0005 0.0009 0.0013 15.0608 18.1770 Low frequencies --- 371.3452 404.2345 565.2524 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 A A A Frequencies -- 371.3452 404.2339 565.2523 Red. masses -- 2.6884 3.2177 5.7648 Frc consts -- 0.2184 0.3098 1.0852 IR Inten -- 2.3000 0.0000 0.1575 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.14 0.00 0.00 0.23 0.21 0.22 0.00 2 6 0.00 0.00 0.08 0.00 0.00 -0.22 0.21 -0.23 0.00 3 6 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 -0.14 0.00 4 6 0.00 0.00 0.08 0.00 0.00 0.22 -0.21 -0.23 0.00 5 6 0.00 0.00 0.14 0.00 0.00 -0.23 -0.21 0.22 0.00 6 1 0.00 0.00 0.35 0.00 0.00 0.36 -0.06 0.34 0.00 7 1 0.00 0.00 0.20 0.00 0.00 -0.52 0.08 -0.31 0.00 8 1 0.00 0.00 -0.38 0.00 0.00 0.00 0.00 0.21 0.00 9 1 0.00 0.00 0.20 0.00 0.00 0.52 -0.08 -0.31 0.00 10 1 0.00 0.00 0.35 0.00 0.00 -0.36 0.06 0.34 0.00 11 1 0.00 0.00 -0.62 0.00 0.00 0.00 0.00 -0.29 0.00 12 5 0.00 0.00 -0.25 0.00 0.00 0.00 0.00 0.17 0.00 4 5 6 A A A Frequencies -- 568.4824 607.7677 710.6175 Red. masses -- 6.2901 1.4155 2.2963 Frc consts -- 1.1977 0.3081 0.6832 IR Inten -- 0.0893 11.3869 3.2516 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.29 0.00 0.00 0.00 0.10 0.00 0.00 -0.09 2 6 0.03 0.20 0.00 0.00 0.00 -0.05 0.00 0.00 0.18 3 6 0.32 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.14 4 6 0.03 -0.20 0.00 0.00 0.00 -0.05 0.00 0.00 0.18 5 6 -0.01 -0.29 0.00 0.00 0.00 0.10 0.00 0.00 -0.09 6 1 0.21 0.18 0.00 0.00 0.00 -0.31 0.00 0.00 -0.50 7 1 -0.24 0.02 0.00 0.00 0.00 -0.45 0.00 0.00 -0.08 8 1 0.32 0.00 0.00 0.00 0.00 -0.27 0.00 0.00 -0.58 9 1 -0.24 -0.02 0.00 0.00 0.00 -0.45 0.00 0.00 -0.08 10 1 0.21 -0.18 0.00 0.00 0.00 -0.31 0.00 0.00 -0.50 11 1 -0.37 0.00 0.00 0.00 0.00 -0.54 0.00 0.00 -0.19 12 5 -0.39 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.13 7 8 9 A A A Frequencies -- 757.2691 814.1631 873.3547 Red. masses -- 1.2409 1.2468 1.4374 Frc consts -- 0.4193 0.4869 0.6460 IR Inten -- 7.4088 0.0000 27.6650 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.06 2 6 0.00 0.00 0.01 0.00 0.00 -0.08 0.00 0.00 0.05 3 6 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 -0.05 4 6 0.00 0.00 0.01 0.00 0.00 0.08 0.00 0.00 0.05 5 6 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.06 6 1 0.00 0.00 0.28 0.00 0.00 0.55 0.00 0.00 -0.29 7 1 0.00 0.00 -0.09 0.00 0.00 0.43 0.00 0.00 -0.28 8 1 0.00 0.00 -0.82 0.00 0.00 0.00 0.00 0.00 0.20 9 1 0.00 0.00 -0.09 0.00 0.00 -0.43 0.00 0.00 -0.28 10 1 0.00 0.00 0.28 0.00 0.00 -0.55 0.00 0.00 -0.29 11 1 0.00 0.00 0.36 0.00 0.00 0.00 0.00 0.00 0.77 12 5 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.17 10 11 12 A A A Frequencies -- 906.3786 917.4107 950.6752 Red. masses -- 3.5399 1.2941 6.0004 Frc consts -- 1.7134 0.6417 3.1952 IR Inten -- 0.1166 0.8666 0.3382 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.25 0.00 0.00 0.06 0.00 0.09 0.13 0.00 2 6 -0.06 0.02 0.00 -0.06 0.04 0.00 0.18 -0.31 0.00 3 6 -0.13 0.00 0.00 0.00 -0.03 0.00 -0.22 0.00 0.00 4 6 -0.06 -0.02 0.00 0.06 0.04 0.00 0.18 0.31 0.00 5 6 0.04 -0.26 0.00 0.00 0.06 0.00 0.09 -0.13 0.00 6 1 -0.33 0.43 0.00 -0.08 0.10 0.00 -0.15 0.21 -0.01 7 1 -0.17 -0.04 0.00 -0.12 0.00 0.00 0.26 -0.25 0.01 8 1 -0.14 0.00 0.00 0.00 -0.19 0.00 -0.20 0.00 0.00 9 1 -0.17 0.04 0.00 0.12 0.00 0.00 0.26 0.25 -0.01 10 1 -0.33 -0.43 0.00 0.08 0.10 0.00 -0.15 -0.21 0.01 11 1 0.30 0.00 0.00 0.00 -0.94 0.00 -0.32 0.00 0.00 12 5 0.28 0.00 0.00 0.00 -0.10 0.00 -0.32 0.00 0.00 13 14 15 A A A Frequencies -- 950.9755 960.1448 1012.2221 Red. masses -- 1.3068 1.1660 2.3536 Frc consts -- 0.6963 0.6333 1.4208 IR Inten -- 0.0000 1.8318 3.9259 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.00 0.00 -0.05 -0.10 -0.02 0.00 2 6 0.00 0.00 0.09 0.00 0.00 0.06 0.00 -0.13 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.25 0.00 0.00 4 6 0.00 0.00 -0.09 0.00 0.00 0.06 0.00 0.13 0.00 5 6 0.00 0.00 0.08 0.00 0.00 -0.05 -0.10 0.02 0.00 6 1 0.00 0.00 0.45 0.00 0.00 0.38 -0.48 0.14 0.00 7 1 0.00 0.00 -0.53 0.00 0.00 -0.53 -0.25 -0.31 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.32 0.26 0.00 0.00 9 1 0.00 0.00 0.53 0.00 0.00 -0.53 -0.25 0.31 0.00 10 1 0.00 0.00 -0.45 0.00 0.00 0.38 -0.48 -0.14 0.00 11 1 0.00 0.00 0.00 0.00 0.00 -0.15 0.05 0.00 0.00 12 5 0.00 0.00 0.00 0.00 0.00 0.02 0.05 0.00 0.00 16 17 18 A A A Frequencies -- 1084.7868 1175.1275 1179.7015 Red. masses -- 1.3622 1.0800 1.1585 Frc consts -- 0.9444 0.8787 0.9499 IR Inten -- 3.3299 0.9542 1.0067 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.00 -0.02 0.00 0.00 0.04 0.01 0.00 2 6 -0.04 0.04 0.00 -0.03 -0.03 0.00 -0.05 -0.05 0.00 3 6 0.00 -0.09 0.00 0.00 0.05 0.00 -0.01 0.00 0.00 4 6 0.04 0.04 0.00 0.03 -0.03 0.00 -0.05 0.05 0.00 5 6 -0.08 0.04 0.00 0.02 0.00 0.00 0.04 -0.01 0.00 6 1 0.52 -0.15 0.00 0.18 -0.08 0.00 0.42 -0.15 0.00 7 1 -0.24 -0.08 0.00 -0.37 -0.24 0.00 -0.45 -0.31 0.00 8 1 0.00 -0.43 0.00 0.00 0.72 0.00 -0.01 0.00 0.00 9 1 0.24 -0.08 0.00 0.37 -0.24 0.00 -0.45 0.31 0.00 10 1 -0.52 -0.15 0.00 -0.18 -0.08 0.00 0.42 0.15 0.00 11 1 0.00 0.25 0.00 0.00 -0.09 0.00 0.02 0.00 0.00 12 5 0.00 -0.03 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 19 20 21 A A A Frequencies -- 1227.8539 1333.1467 1448.9754 Red. masses -- 2.3667 2.2969 1.9936 Frc consts -- 2.1023 2.4052 2.4661 IR Inten -- 1.3838 30.7163 9.0770 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 0.00 -0.17 0.08 0.00 0.15 -0.09 0.00 2 6 0.06 0.04 0.00 0.09 0.02 0.00 -0.01 0.08 0.00 3 6 0.00 -0.05 0.00 0.00 -0.16 0.00 -0.04 0.00 0.00 4 6 -0.06 0.04 0.00 -0.09 0.02 0.00 -0.01 -0.08 0.00 5 6 0.02 0.09 0.00 0.17 0.08 0.00 0.15 0.09 0.00 6 1 -0.35 0.24 0.00 0.43 -0.19 0.00 -0.49 0.19 0.00 7 1 -0.21 -0.12 0.00 0.35 0.18 0.00 -0.38 -0.15 0.00 8 1 0.00 0.07 0.00 0.00 0.31 0.00 -0.06 0.00 0.00 9 1 0.21 -0.12 0.00 -0.35 0.18 0.00 -0.38 0.15 0.00 10 1 0.35 0.24 0.00 -0.43 -0.19 0.00 -0.49 -0.19 0.00 11 1 0.00 0.62 0.00 0.00 -0.16 0.00 -0.13 0.00 0.00 12 5 0.00 -0.32 0.00 0.00 -0.05 0.00 -0.10 0.00 0.00 22 23 24 A A A Frequencies -- 1463.0365 1564.4866 1591.8681 Red. masses -- 2.0567 4.1829 4.2860 Frc consts -- 2.5938 6.0321 6.3991 IR Inten -- 13.8495 7.1637 40.1167 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.04 0.00 -0.09 0.12 0.00 -0.19 -0.01 0.00 2 6 -0.17 -0.05 0.00 -0.04 -0.20 0.00 0.29 0.13 0.00 3 6 0.00 -0.05 0.00 0.00 0.37 0.00 -0.17 0.00 0.00 4 6 0.17 -0.05 0.00 0.04 -0.20 0.00 0.29 -0.13 0.00 5 6 -0.09 0.04 0.00 0.09 0.12 0.00 -0.19 0.01 0.00 6 1 0.03 0.09 0.00 0.32 -0.07 0.00 -0.02 -0.09 0.00 7 1 0.40 0.33 0.00 0.20 -0.06 0.00 -0.46 -0.34 0.00 8 1 0.00 0.56 0.00 0.00 -0.63 0.00 -0.18 0.00 0.00 9 1 -0.40 0.33 0.00 -0.20 -0.06 0.00 -0.46 0.34 0.00 10 1 -0.03 0.09 0.00 -0.32 -0.07 0.00 -0.02 0.09 0.00 11 1 0.00 0.20 0.00 0.00 0.09 0.00 0.05 0.00 0.00 12 5 0.00 -0.08 0.00 0.00 -0.15 0.00 0.06 0.00 0.00 25 26 27 A A A Frequencies -- 2447.0063 3028.3366 3030.3896 Red. masses -- 1.0948 1.0790 1.0825 Frc consts -- 3.8623 5.8299 5.8571 IR Inten -- 368.1461 108.7227 1.7064 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.02 0.04 0.00 2 6 0.00 0.00 0.00 -0.02 0.04 0.00 0.02 -0.03 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.02 -0.04 0.00 -0.02 -0.03 0.00 5 6 0.00 0.00 0.00 -0.01 0.03 0.00 -0.02 0.04 0.00 6 1 -0.02 -0.02 0.00 0.19 0.43 0.00 -0.21 -0.47 0.00 7 1 0.00 -0.01 0.00 0.27 -0.43 0.00 -0.26 0.41 0.00 8 1 0.00 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.27 0.44 0.00 0.26 0.41 0.00 10 1 -0.02 0.02 0.00 0.19 -0.43 0.00 0.21 -0.47 0.00 11 1 0.99 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 5 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3060.4932 3061.6273 3115.9806 Red. masses -- 1.0927 1.0884 1.0929 Frc consts -- 6.0305 6.0109 6.2518 IR Inten -- 378.0621 8.4773 113.3958 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.00 -0.02 -0.04 0.00 0.00 0.01 0.00 2 6 0.03 -0.04 0.00 0.02 -0.03 0.00 -0.01 0.02 0.00 3 6 0.00 0.00 0.00 -0.02 0.00 0.00 -0.08 0.00 0.00 4 6 -0.03 -0.04 0.00 0.02 0.03 0.00 -0.01 -0.02 0.00 5 6 0.02 -0.04 0.00 -0.02 0.04 0.00 0.00 -0.01 0.00 6 1 0.20 0.44 0.00 0.21 0.48 0.00 -0.04 -0.08 0.00 7 1 -0.28 0.43 0.00 -0.23 0.36 0.00 0.12 -0.20 0.00 8 1 0.00 -0.01 0.00 0.31 0.00 0.00 0.93 0.00 0.00 9 1 0.28 0.43 0.00 -0.23 -0.35 0.00 0.12 0.20 0.00 10 1 -0.20 0.44 0.00 0.21 -0.48 0.00 -0.04 0.08 0.00 11 1 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 12 5 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 327.51405 337.91718 665.43123 X 0.00026 1.00000 -0.00030 Y 1.00000 -0.00026 0.00064 Z -0.00064 0.00030 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26446 0.25632 0.13016 Rotational constants (GHZ): 5.51042 5.34078 2.71214 Zero-point vibrational energy 246329.7 (Joules/Mol) 58.87421 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 534.28 581.60 813.27 817.92 874.44 (Kelvin) 1022.42 1089.54 1171.40 1256.56 1304.07 1319.95 1367.81 1368.24 1381.43 1456.36 1560.76 1690.74 1697.33 1766.61 1918.10 2084.75 2104.98 2250.94 2290.34 3520.69 4357.10 4360.05 4403.36 4404.99 4483.20 Zero-point correction= 0.093822 (Hartree/Particle) Thermal correction to Energy= 0.098524 Thermal correction to Enthalpy= 0.099468 Thermal correction to Gibbs Free Energy= 0.066176 Sum of electronic and zero-point Energies= -218.926708 Sum of electronic and thermal Energies= -218.922006 Sum of electronic and thermal Enthalpies= -218.921062 Sum of electronic and thermal Free Energies= -218.954354 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 61.825 18.841 70.068 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 25.802 Vibrational 60.047 12.879 5.325 Vibration 1 0.743 1.531 1.074 Vibration 2 0.769 1.461 0.947 Vibration 3 0.921 1.106 0.513 Vibration 4 0.924 1.099 0.507 Vibration 5 0.967 1.015 0.436 Q Log10(Q) Ln(Q) Total Bot 0.363998D-30 -30.438901 -70.088160 Total V=0 0.520167D+13 12.716143 29.280001 Vib (Bot) 0.140933D-42 -42.850986 -98.668043 Vib (Bot) 1 0.489818D+00 -0.309965 -0.713720 Vib (Bot) 2 0.439553D+00 -0.356989 -0.821997 Vib (Bot) 3 0.273553D+00 -0.562959 -1.296260 Vib (Bot) 4 0.271136D+00 -0.566813 -1.305135 Vib (Bot) 5 0.243721D+00 -0.613107 -1.411732 Vib (V=0) 0.201399D+01 0.304058 0.700119 Vib (V=0) 1 0.119994D+01 0.079161 0.182275 Vib (V=0) 2 0.116574D+01 0.066601 0.153354 Vib (V=0) 3 0.106994D+01 0.029359 0.067602 Vib (V=0) 4 0.106878D+01 0.028890 0.066521 Vib (V=0) 5 0.105624D+01 0.023761 0.054713 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265869D+08 7.424667 17.095928 Rotational 0.971445D+05 4.987418 11.483955 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000199705 -0.000422419 -0.000004113 2 6 -0.000050257 0.000416795 0.000023516 3 6 0.000162678 0.000016675 -0.000016327 4 6 -0.000026968 -0.000434276 0.000013470 5 6 0.000168071 0.000401685 -0.000000586 6 1 -0.000062777 0.000120237 -0.000003321 7 1 -0.000038047 -0.000089558 -0.000003009 8 1 -0.000073243 -0.000001853 -0.000004437 9 1 -0.000040676 0.000091388 -0.000000572 10 1 -0.000057453 -0.000119153 -0.000001792 11 1 0.000013499 -0.000002933 0.000000394 12 5 -0.000194532 0.000023413 -0.000003224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434276 RMS 0.000158168 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 --- 0.01112 0.01510 0.02382 0.02975 0.03440 Eigenvalues --- 0.04729 0.05129 0.05614 0.05847 0.06298 Eigenvalues --- 0.06760 0.08438 0.09285 0.14857 0.15616 Eigenvalues --- 0.17161 0.17536 0.17890 0.24067 0.32173 Eigenvalues --- 0.35446 0.54244 0.56490 0.75563 0.76820 Eigenvalues --- 0.85731 0.98095 0.98598 1.12390 1.16697 Angle between quadratic step and forces= 51.81 degrees. Linear search not attempted -- first point. TrRot= 0.000159 0.000001 0.000025 0.000000 -0.000002 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.31243 0.00020 0.00000 0.00031 0.00046 -2.31197 Y1 1.38778 -0.00042 0.00000 -0.00039 -0.00039 1.38739 Z1 0.00016 0.00000 0.00000 0.00003 0.00005 0.00021 X2 0.32887 -0.00005 0.00000 0.00008 0.00024 0.32910 Y2 1.49671 0.00042 0.00000 0.00064 0.00065 1.49736 Z2 0.00076 0.00002 0.00000 0.00017 0.00019 0.00095 X3 1.64773 0.00016 0.00000 0.00073 0.00089 1.64862 Y3 3.80166 0.00002 0.00000 0.00002 0.00002 3.80168 Z3 -0.00004 -0.00002 0.00000 -0.00009 -0.00007 -0.00011 X4 0.32908 -0.00003 0.00000 0.00009 0.00025 0.32933 Y4 6.10681 -0.00043 0.00000 -0.00068 -0.00068 6.10613 Z4 -0.00210 0.00001 0.00000 0.00008 0.00011 -0.00199 X5 -2.31214 0.00017 0.00000 0.00025 0.00041 -2.31173 Y5 6.21597 0.00040 0.00000 0.00038 0.00038 6.21635 Z5 -0.00297 0.00000 0.00000 0.00006 0.00009 -0.00288 X6 -3.14195 -0.00006 0.00000 -0.00087 -0.00071 -3.14266 Y6 -0.51201 0.00012 0.00000 0.00048 0.00048 -0.51153 Z6 0.00122 0.00000 0.00000 -0.00007 -0.00005 0.00117 X7 1.45116 -0.00004 0.00000 -0.00091 -0.00075 1.45040 Y7 -0.24573 -0.00009 0.00000 -0.00029 -0.00029 -0.24602 Z7 0.00234 0.00000 0.00000 0.00005 0.00008 0.00242 X8 3.71065 -0.00007 0.00000 0.00044 0.00059 3.71125 Y8 3.80160 0.00000 0.00000 -0.00002 -0.00002 3.80158 Z8 0.00080 0.00000 0.00000 -0.00031 -0.00028 0.00053 X9 1.45162 -0.00004 0.00000 -0.00098 -0.00082 1.45080 Y9 7.84910 0.00009 0.00000 0.00030 0.00030 7.84940 Z9 -0.00280 0.00000 0.00000 0.00001 0.00003 -0.00276 X10 -3.14162 -0.00006 0.00000 -0.00077 -0.00061 -3.14224 Y10 8.11578 -0.00012 0.00000 -0.00042 -0.00042 8.11536 Z10 -0.00442 0.00000 0.00000 0.00004 0.00006 -0.00436 X11 -6.14959 0.00001 0.00000 -0.00010 0.00006 -6.14953 Y11 3.80213 0.00000 0.00000 -0.00007 -0.00007 3.80206 Z11 -0.00235 0.00000 0.00000 -0.00019 -0.00017 -0.00253 X12 -3.84699 -0.00019 0.00000 -0.00016 0.00000 -3.84700 Y12 3.80190 0.00002 0.00000 0.00005 0.00005 3.80195 Z12 -0.00177 0.00000 0.00000 -0.00006 -0.00004 -0.00181 Item Value Threshold Converged? Maximum Force 0.000434 0.000450 YES RMS Force 0.000158 0.000300 YES Maximum Displacement 0.000888 0.001800 YES RMS Displacement 0.000399 0.001200 YES Predicted change in Energy=-7.208081D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP77|Freq|RB3LYP|6-31G(d,p)|C5H6B1(1-)|MC1210|24-Jan-20 13|0||# freq b3lyp/6-31g(d,p) nosymm geom=connectivity||Title Card Req uired||-1,1|C,-1.223686,0.734382,0.000084|C,0.174028,0.792026,0.000402 |C,0.871942,2.011752,-0.000023|C,0.174143,3.231586,-0.001111|C,-1.2235 32,3.289352,-0.001571|H,-1.662649,-0.270944,0.000645|H,0.76792,-0.1300 36,0.001239|H,1.963592,2.011718,0.000425|H,0.768166,4.153564,-0.00148| H,-1.662476,4.294688,-0.002338|H,-3.254223,2.012002,-0.001246|B,-2.035 741,2.01188,-0.000937||Version=EM64W-G09RevC.01|HF=-219.0205298|RMSD=8 .162e-009|RMSF=1.582e-004|ZeroPoint=0.093822|Thermal=0.0985237|Dipole= 1.1198938,-0.0000339,0.0003718|DipoleDeriv=-0.427629,-0.1485012,0.0000 409,0.2599494,0.0756339,-0.0001781,-0.0002163,-0.000292,-0.3110807,0.2 770666,0.1791304,0.000035,0.004802,0.2913607,-0.000288,0.0002097,-0.00 03197,-0.1648242,-0.1069063,-0.0000305,0.0000849,-0.0000557,-0.4432029 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Job cpu time: 0 days 0 hours 5 minutes 5.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 24 18:07:17 2013.