Entering Link 1 = C:\G03W\l1.exe PID= 1172. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 22-Mar-2010 ****************************************** %chk=D:/ypl07M3/tutorial/anti/anti2_6-31gd_freq.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------- # freq rb3lyp/6-31g(d) geom=connectivity ---------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 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; -------------------------------------------- 1,5-hexadiene_anti_frenquency_B3LYP/6-31G(d) -------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 2 B8 1 A7 3 D6 0 H 3 B9 2 A8 1 D7 0 H 3 B10 2 A9 1 D8 0 H 4 B11 3 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 H 5 B13 4 A12 3 D11 0 H 6 B14 5 A13 4 D12 0 H 6 B15 5 A14 4 D13 0 Variables: B1 1.3335 B2 1.50404 B3 1.54818 B4 1.50404 B5 1.3335 B6 1.08851 B7 1.08683 B8 1.09186 B9 1.09799 B10 1.09975 B11 1.09975 B12 1.09799 B13 1.09186 B14 1.08851 B15 1.08683 A1 125.30179 A2 112.68675 A3 112.68675 A4 125.30179 A5 121.66005 A6 121.86412 A7 118.9646 A8 109.7452 A9 109.77481 A10 108.18657 A11 109.61593 A12 115.72969 A13 121.66005 A14 121.86412 D1 -118.7738 D2 -180. D3 118.7738 D4 -0.66532 D5 179.6176 D6 -179.24729 D7 3.68196 D8 120.57699 D9 58.44525 D10 -57.47163 D11 -60.49515 D12 0.66532 D13 -179.6176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.3335 calculate D2E/DX2 analytically ! ! B2 1.504 calculate D2E/DX2 analytically ! ! B3 1.5482 calculate D2E/DX2 analytically ! ! B4 1.504 calculate D2E/DX2 analytically ! ! B5 1.3335 calculate D2E/DX2 analytically ! ! B6 1.0885 calculate D2E/DX2 analytically ! ! B7 1.0868 calculate D2E/DX2 analytically ! ! B8 1.0919 calculate D2E/DX2 analytically ! ! B9 1.098 calculate D2E/DX2 analytically ! ! B10 1.0998 calculate D2E/DX2 analytically ! ! B11 1.0998 calculate D2E/DX2 analytically ! ! B12 1.098 calculate D2E/DX2 analytically ! ! B13 1.0919 calculate D2E/DX2 analytically ! ! B14 1.0885 calculate D2E/DX2 analytically ! ! B15 1.0868 calculate D2E/DX2 analytically ! ! A1 125.3018 calculate D2E/DX2 analytically ! ! A2 112.6868 calculate D2E/DX2 analytically ! ! A3 112.6868 calculate D2E/DX2 analytically ! ! A4 125.3018 calculate D2E/DX2 analytically ! ! A5 121.6601 calculate D2E/DX2 analytically ! ! A6 121.8641 calculate D2E/DX2 analytically ! ! A7 118.9646 calculate D2E/DX2 analytically ! ! A8 109.7452 calculate D2E/DX2 analytically ! ! A9 109.7748 calculate D2E/DX2 analytically ! ! A10 108.1866 calculate D2E/DX2 analytically ! ! A11 109.6159 calculate D2E/DX2 analytically ! ! A12 115.7297 calculate D2E/DX2 analytically ! ! A13 121.6601 calculate D2E/DX2 analytically ! ! A14 121.8641 calculate D2E/DX2 analytically ! ! D1 -118.7738 calculate D2E/DX2 analytically ! ! D2 -180.0 calculate D2E/DX2 analytically ! ! D3 118.7738 calculate D2E/DX2 analytically ! ! D4 -0.6653 calculate D2E/DX2 analytically ! ! D5 179.6176 calculate D2E/DX2 analytically ! ! D6 -179.2473 calculate D2E/DX2 analytically ! ! D7 3.682 calculate D2E/DX2 analytically ! ! D8 120.577 calculate D2E/DX2 analytically ! ! D9 58.4453 calculate D2E/DX2 analytically ! ! D10 -57.4716 calculate D2E/DX2 analytically ! ! D11 -60.4952 calculate D2E/DX2 analytically ! ! D12 0.6653 calculate D2E/DX2 analytically ! ! D13 -179.6176 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ 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 0.000000 2 6 0 0.000000 0.000000 1.333500 3 6 0 1.227473 0.000000 2.202657 4 6 0 1.317466 -1.252028 3.108858 5 6 0 2.544939 -1.252028 3.978015 6 6 0 2.544939 -1.252028 5.311515 7 1 0 0.926453 0.010759 -0.571336 8 1 0 -0.923025 -0.006160 -0.573743 9 1 0 -0.955206 -0.012550 1.862254 10 1 0 2.126175 0.066365 1.575356 11 1 0 1.226903 0.890992 2.847316 12 1 0 1.318036 -2.143020 2.464199 13 1 0 0.418764 -1.318393 3.736159 14 1 0 3.500144 -1.239479 3.449261 15 1 0 1.618485 -1.262787 5.882851 16 1 0 3.467963 -1.245868 5.885259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333500 0.000000 3 C 2.521584 1.504036 0.000000 4 C 3.601151 2.540706 1.548184 0.000000 5 C 4.885580 3.877853 2.540706 1.504036 0.000000 6 C 6.021336 4.885580 3.601151 2.521584 1.333500 7 H 1.088511 2.118214 2.790298 3.910416 4.991064 8 H 1.086828 2.118866 3.511848 4.487041 5.856403 9 H 2.092980 1.091859 2.209099 2.873215 4.273612 10 H 2.647031 2.140915 1.097988 2.178027 2.772417 11 H 3.225890 2.142614 1.099751 2.160820 2.758303 12 H 3.521652 2.758303 2.160820 1.099751 2.142614 13 H 3.984019 2.772417 2.178027 1.097988 2.140915 14 H 5.068010 4.273612 2.873215 2.209099 1.091859 15 H 6.230735 4.991064 3.910416 2.790298 2.118214 16 H 6.943719 5.856403 4.487041 3.511848 2.118866 6 7 8 9 10 6 C 0.000000 7 H 6.230735 0.000000 8 H 6.943719 1.849557 0.000000 9 H 5.068010 3.076287 2.436218 0.000000 10 H 3.984019 2.459819 3.731154 3.095714 0.000000 11 H 3.521652 3.542917 4.138927 2.558971 1.762550 12 H 3.225890 3.742536 4.337928 3.173148 2.514859 13 H 2.647031 4.536398 4.700810 2.665434 3.082512 14 H 2.092980 4.934793 6.104921 4.886112 2.665434 15 H 1.088511 6.614934 7.051666 4.934793 4.536398 16 H 1.086828 7.051666 7.907993 6.104921 4.700810 11 12 13 14 15 11 H 0.000000 12 H 3.059463 0.000000 13 H 2.514859 1.762550 0.000000 14 H 3.173148 2.558971 3.095714 0.000000 15 H 3.742536 3.542917 2.459819 3.076287 0.000000 16 H 4.337928 4.138927 3.731154 2.436218 1.849557 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272469 0.626014 -2.655758 2 6 0 -1.272469 0.626014 -1.322257 3 6 0 -0.044996 0.626014 -0.453101 4 6 0 0.044996 -0.626014 0.453101 5 6 0 1.272469 -0.626014 1.322257 6 6 0 1.272469 -0.626014 2.655758 7 1 0 -0.346016 0.636773 -3.227093 8 1 0 -2.195494 0.619854 -3.229501 9 1 0 -2.227675 0.613465 -0.793504 10 1 0 0.853706 0.692379 -1.080402 11 1 0 -0.045567 1.517006 0.191559 12 1 0 0.045567 -1.517006 -0.191559 13 1 0 -0.853706 -0.692379 1.080402 14 1 0 2.227675 -0.613465 0.793504 15 1 0 0.346016 -0.636773 3.227093 16 1 0 2.195494 -0.619854 3.229501 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2994263 1.3342244 1.3136884 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4769242450 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.611712437 A.U. after 13 cycles Convg = 0.2843D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 27 IRICut= 27 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 27 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 18 vectors were produced by pass 5. 3 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.69D-15 Conv= 1.00D-12. Inverted reduced A of dimension 158 with in-core refinement. Isotropic polarizability for W= 0.000000 63.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18736 -10.18722 -10.18698 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80864 -0.76796 -0.70915 -0.63053 Alpha occ. eigenvalues -- -0.55584 -0.54727 -0.47480 -0.45815 -0.43917 Alpha occ. eigenvalues -- -0.40107 -0.39952 -0.38017 -0.35059 -0.33829 Alpha occ. eigenvalues -- -0.32905 -0.25908 -0.24665 Alpha virt. eigenvalues -- 0.02000 0.02734 0.11002 0.11367 0.12806 Alpha virt. eigenvalues -- 0.14705 0.15079 0.15792 0.18784 0.18828 Alpha virt. eigenvalues -- 0.19138 0.20596 0.24364 0.29689 0.31248 Alpha virt. eigenvalues -- 0.37526 0.37740 0.48790 0.51659 0.53042 Alpha virt. eigenvalues -- 0.53185 0.54839 0.58053 0.60559 0.60773 Alpha virt. eigenvalues -- 0.65089 0.66980 0.67847 0.68781 0.70389 Alpha virt. eigenvalues -- 0.74660 0.76269 0.79376 0.83499 0.84894 Alpha virt. eigenvalues -- 0.86698 0.87548 0.90045 0.90129 0.93155 Alpha virt. eigenvalues -- 0.93336 0.95933 0.96570 0.99388 1.10447 Alpha virt. eigenvalues -- 1.17489 1.18898 1.30449 1.30929 1.33645 Alpha virt. eigenvalues -- 1.37833 1.47364 1.48772 1.60952 1.62200 Alpha virt. eigenvalues -- 1.67705 1.71119 1.75438 1.85570 1.90210 Alpha virt. eigenvalues -- 1.91162 1.94107 1.98915 1.99920 2.01721 Alpha virt. eigenvalues -- 2.08916 2.13620 2.20155 2.23349 2.25403 Alpha virt. eigenvalues -- 2.34880 2.35741 2.41847 2.46345 2.51987 Alpha virt. eigenvalues -- 2.59867 2.61674 2.78508 2.78805 2.85132 Alpha virt. eigenvalues -- 2.93655 4.10564 4.12825 4.18613 4.32120 Alpha virt. eigenvalues -- 4.39374 4.51485 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007181 0.684970 -0.032339 -0.001567 -0.000046 -0.000001 2 C 0.684970 4.770125 0.388418 -0.040982 0.003951 -0.000046 3 C -0.032339 0.388418 5.054614 0.351860 -0.040982 -0.001567 4 C -0.001567 -0.040982 0.351860 5.054614 0.388418 -0.032339 5 C -0.000046 0.003951 -0.040982 0.388418 4.770125 0.684970 6 C -0.000001 -0.000046 -0.001567 -0.032339 0.684970 5.007181 7 H 0.368714 -0.035261 -0.012410 0.000190 -0.000007 0.000000 8 H 0.365371 -0.024680 0.004905 -0.000103 0.000002 0.000000 9 H -0.047505 0.367111 -0.056927 -0.002118 0.000031 0.000000 10 H -0.006766 -0.037939 0.367799 -0.038436 -0.002063 0.000083 11 H 0.000791 -0.032419 0.363109 -0.044014 0.000506 0.001637 12 H 0.001637 0.000506 -0.044014 0.363109 -0.032419 0.000791 13 H 0.000083 -0.002063 -0.038436 0.367799 -0.037939 -0.006766 14 H 0.000000 0.000031 -0.002118 -0.056927 0.367111 -0.047505 15 H 0.000000 -0.000007 0.000190 -0.012410 -0.035261 0.368714 16 H 0.000000 0.000002 -0.000103 0.004905 -0.024680 0.365371 7 8 9 10 11 12 1 C 0.368714 0.365371 -0.047505 -0.006766 0.000791 0.001637 2 C -0.035261 -0.024680 0.367111 -0.037939 -0.032419 0.000506 3 C -0.012410 0.004905 -0.056927 0.367799 0.363109 -0.044014 4 C 0.000190 -0.000103 -0.002118 -0.038436 -0.044014 0.363109 5 C -0.000007 0.000002 0.000031 -0.002063 0.000506 -0.032419 6 C 0.000000 0.000000 0.000000 0.000083 0.001637 0.000791 7 H 0.574890 -0.043777 0.006122 0.007089 0.000155 0.000065 8 H -0.043777 0.568440 -0.008208 0.000054 -0.000207 -0.000050 9 H 0.006122 -0.008208 0.610208 0.005401 -0.001939 -0.000168 10 H 0.007089 0.000054 0.005401 0.597667 -0.035505 -0.004588 11 H 0.000155 -0.000207 -0.001939 -0.035505 0.596283 0.006299 12 H 0.000065 -0.000050 -0.000168 -0.004588 0.006299 0.596283 13 H 0.000019 0.000005 0.004047 0.005345 -0.004588 -0.035505 14 H 0.000000 0.000000 0.000006 0.004047 -0.000168 -0.001939 15 H 0.000000 0.000000 0.000000 0.000019 0.000065 0.000155 16 H 0.000000 0.000000 0.000000 0.000005 -0.000050 -0.000207 13 14 15 16 1 C 0.000083 0.000000 0.000000 0.000000 2 C -0.002063 0.000031 -0.000007 0.000002 3 C -0.038436 -0.002118 0.000190 -0.000103 4 C 0.367799 -0.056927 -0.012410 0.004905 5 C -0.037939 0.367111 -0.035261 -0.024680 6 C -0.006766 -0.047505 0.368714 0.365371 7 H 0.000019 0.000000 0.000000 0.000000 8 H 0.000005 0.000000 0.000000 0.000000 9 H 0.004047 0.000006 0.000000 0.000000 10 H 0.005345 0.004047 0.000019 0.000005 11 H -0.004588 -0.000168 0.000065 -0.000050 12 H -0.035505 -0.001939 0.000155 -0.000207 13 H 0.597667 0.005401 0.007089 0.000054 14 H 0.005401 0.610208 0.006122 -0.008208 15 H 0.007089 0.006122 0.574890 -0.043777 16 H 0.000054 -0.008208 -0.043777 0.568440 Mulliken atomic charges: 1 1 C -0.340523 2 C -0.041716 3 C -0.301998 4 C -0.301998 5 C -0.041716 6 C -0.340523 7 H 0.134213 8 H 0.138249 9 H 0.123940 10 H 0.137787 11 H 0.150048 12 H 0.150048 13 H 0.137787 14 H 0.123940 15 H 0.134213 16 H 0.138249 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.068060 2 C 0.082223 3 C -0.014163 4 C -0.014163 5 C 0.082223 6 C -0.068060 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.106802 2 C 0.069890 3 C 0.103842 4 C 0.103842 5 C 0.069890 6 C -0.106802 7 H 0.017984 8 H 0.013812 9 H -0.013637 10 H -0.041184 11 H -0.043904 12 H -0.043904 13 H -0.041184 14 H -0.013638 15 H 0.017984 16 H 0.013812 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.075006 2 C 0.056252 3 C 0.018754 4 C 0.018754 5 C 0.056252 6 C -0.075006 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 926.5912 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2669 YY= -40.9887 ZZ= -37.4625 XY= 0.0643 XZ= -0.9194 YZ= 0.4934 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9725 YY= -2.7493 ZZ= 0.7768 XY= 0.0643 XZ= -0.9194 YZ= 0.4934 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9887 YYYY= -157.0156 ZZZZ= -759.6046 XXXY= 56.1991 XXXZ= -182.1366 YYYX= 68.0082 YYYZ= 122.5005 ZZZX= -186.2452 ZZZY= 102.1905 XXYY= -86.6132 XXZZ= -173.3975 YYZZ= -174.3090 XXYZ= 33.7040 YYXZ= -75.2130 ZZXY= 19.9452 N-N= 2.114769242450D+02 E-N=-9.649204829935D+02 KE= 2.322234280136D+02 Symmetry AG KE= 1.176809185611D+02 Symmetry AU KE= 1.145425094524D+02 Exact polarizability: 60.353 -1.940 36.663 11.040 -4.845 92.868 Approx polarizability: 78.815 -0.470 50.210 4.360 -1.333 130.045 Full mass-weighted force constant matrix: Low frequencies --- -21.7353 -0.0002 0.0006 0.0008 4.3353 11.3428 Low frequencies --- 72.7952 82.7223 122.2422 Diagonal vibrational polarizability: 1.0656158 4.1954071 1.0322648 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 AU AU AG Frequencies -- 72.7952 82.7223 122.2367 Red. masses -- 2.6271 2.7617 2.4798 Frc consts -- 0.0082 0.0111 0.0218 IR Inten -- 0.0120 0.1221 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.21 -0.02 0.17 -0.07 -0.05 0.06 -0.13 0.08 2 6 -0.01 -0.11 -0.02 -0.03 -0.01 -0.05 0.00 0.12 0.08 3 6 -0.04 -0.12 0.03 -0.14 0.08 0.11 -0.03 0.09 0.12 4 6 -0.04 -0.12 0.03 -0.14 0.08 0.11 0.03 -0.09 -0.12 5 6 -0.01 -0.11 -0.02 -0.03 -0.01 -0.05 0.00 -0.12 -0.08 6 6 0.05 0.21 -0.02 0.17 -0.07 -0.05 -0.06 0.13 -0.08 7 1 0.07 0.45 0.02 0.26 -0.03 0.09 0.09 -0.31 0.12 8 1 0.07 0.24 -0.05 0.26 -0.15 -0.20 0.09 -0.15 0.03 9 1 -0.03 -0.34 -0.06 -0.11 -0.05 -0.19 -0.02 0.29 0.04 10 1 -0.02 -0.08 0.06 -0.08 0.14 0.21 -0.02 0.27 0.16 11 1 -0.07 -0.13 0.05 -0.28 0.08 0.11 -0.13 -0.04 0.28 12 1 -0.07 -0.13 0.05 -0.28 0.08 0.11 0.13 0.04 -0.28 13 1 -0.02 -0.08 0.06 -0.08 0.14 0.21 0.02 -0.27 -0.16 14 1 -0.03 -0.34 -0.06 -0.11 -0.05 -0.19 0.02 -0.29 -0.04 15 1 0.07 0.45 0.02 0.26 -0.03 0.09 -0.09 0.31 -0.12 16 1 0.07 0.24 -0.05 0.26 -0.15 -0.20 -0.09 0.15 -0.03 4 5 6 AU AG AG Frequencies -- 220.8273 349.2643 395.0312 Red. masses -- 1.7726 2.4956 1.9847 Frc consts -- 0.0509 0.1794 0.1825 IR Inten -- 0.1610 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.01 0.08 -0.02 0.14 0.09 0.01 0.05 2 6 -0.02 0.11 0.00 0.08 -0.08 0.13 -0.14 -0.01 0.05 3 6 -0.04 -0.13 0.01 0.11 -0.01 0.01 -0.07 -0.06 -0.05 4 6 -0.04 -0.13 0.01 -0.11 0.01 -0.01 0.07 0.06 0.05 5 6 -0.02 0.11 0.00 -0.08 0.08 -0.13 0.14 0.01 -0.05 6 6 0.05 0.02 -0.01 -0.08 0.02 -0.14 -0.09 -0.01 -0.05 7 1 0.09 -0.30 0.05 0.08 0.24 0.16 0.24 -0.11 0.29 8 1 0.09 0.28 -0.07 0.09 -0.23 0.13 0.23 0.16 -0.19 9 1 -0.05 0.44 -0.04 0.11 -0.35 0.18 -0.17 0.12 -0.01 10 1 -0.04 -0.21 0.00 0.08 -0.17 -0.03 -0.18 -0.17 -0.22 11 1 0.07 -0.15 0.03 0.25 0.01 -0.01 0.10 0.02 -0.16 12 1 0.07 -0.15 0.03 -0.25 -0.01 0.01 -0.10 -0.02 0.16 13 1 -0.04 -0.21 0.00 -0.08 0.17 0.03 0.18 0.17 0.22 14 1 -0.05 0.44 -0.04 -0.11 0.35 -0.18 0.17 -0.12 0.01 15 1 0.09 -0.30 0.05 -0.08 -0.24 -0.16 -0.24 0.11 -0.29 16 1 0.09 0.28 -0.07 -0.09 0.23 -0.13 -0.23 -0.16 0.19 7 8 9 AU AG AU Frequencies -- 462.6579 625.1943 669.0401 Red. masses -- 1.9628 1.5544 1.4815 Frc consts -- 0.2475 0.3580 0.3907 IR Inten -- 2.9236 0.0000 20.1839 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.08 -0.01 -0.02 -0.04 0.00 -0.02 -0.02 2 6 0.11 0.00 -0.07 -0.06 0.12 -0.03 0.01 0.13 -0.01 3 6 -0.01 -0.02 0.12 0.00 0.05 -0.02 -0.02 -0.05 0.03 4 6 -0.01 -0.02 0.12 0.00 -0.05 0.02 -0.02 -0.05 0.03 5 6 0.11 0.00 -0.07 0.06 -0.12 0.03 0.01 0.13 -0.01 6 6 -0.07 0.00 -0.08 0.01 0.02 0.04 0.00 -0.02 -0.02 7 1 -0.21 -0.09 -0.30 0.02 0.31 0.02 -0.03 0.31 -0.06 8 1 -0.22 0.10 0.15 0.03 -0.49 -0.11 -0.02 -0.49 0.02 9 1 0.11 0.10 -0.07 -0.08 -0.22 -0.06 -0.01 -0.21 -0.04 10 1 0.12 0.10 0.31 -0.06 -0.08 -0.12 -0.01 -0.21 0.02 11 1 -0.22 -0.06 0.18 0.21 0.04 -0.01 0.20 -0.09 0.08 12 1 -0.22 -0.06 0.18 -0.21 -0.04 0.01 0.20 -0.09 0.08 13 1 0.12 0.10 0.31 0.06 0.08 0.12 -0.01 -0.21 0.02 14 1 0.11 0.10 -0.07 0.08 0.22 0.06 -0.01 -0.21 -0.04 15 1 -0.21 -0.09 -0.30 -0.02 -0.31 -0.02 -0.03 0.31 -0.06 16 1 -0.22 0.10 0.15 -0.03 0.49 0.11 -0.02 -0.49 0.02 10 11 12 AU AG AU Frequencies -- 788.1552 938.7813 939.0269 Red. masses -- 1.2196 1.3549 2.1331 Frc consts -- 0.4464 0.7035 1.1082 IR Inten -- 4.0411 0.0000 2.2167 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.03 -0.11 -0.01 0.09 -0.02 0.08 2 6 -0.01 0.04 0.01 -0.02 0.03 -0.01 0.09 0.02 0.03 3 6 0.02 -0.04 -0.07 0.04 0.02 -0.01 -0.13 -0.01 -0.10 4 6 0.02 -0.04 -0.07 -0.04 -0.02 0.01 -0.13 -0.01 -0.10 5 6 -0.01 0.04 0.01 0.02 -0.03 0.01 0.09 0.02 0.03 6 6 0.00 0.00 0.02 0.03 0.11 0.01 0.09 -0.02 0.08 7 1 0.04 0.03 0.10 0.05 0.43 0.12 -0.13 0.10 -0.27 8 1 0.04 -0.10 -0.05 0.06 0.49 -0.15 -0.16 0.07 0.48 9 1 0.03 -0.02 0.08 0.03 -0.01 0.07 0.04 -0.01 -0.08 10 1 0.06 0.45 0.05 0.07 0.04 0.05 -0.16 0.00 -0.13 11 1 -0.29 -0.29 0.27 0.00 0.00 0.02 -0.16 0.00 -0.11 12 1 -0.29 -0.29 0.27 0.00 0.00 -0.02 -0.16 0.00 -0.11 13 1 0.06 0.45 0.05 -0.07 -0.04 -0.05 -0.16 0.00 -0.13 14 1 0.03 -0.02 0.08 -0.03 0.01 -0.07 0.04 -0.01 -0.08 15 1 0.04 0.03 0.10 -0.05 -0.43 -0.12 -0.13 0.10 -0.27 16 1 0.04 -0.10 -0.05 -0.06 -0.49 0.15 -0.16 0.07 0.48 13 14 15 AU AG AG Frequencies -- 940.3984 942.6104 1002.5648 Red. masses -- 1.3633 1.4167 1.8479 Frc consts -- 0.7104 0.7416 1.0944 IR Inten -- 71.0638 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.12 -0.01 0.07 -0.05 0.02 -0.02 0.01 -0.05 2 6 -0.01 0.04 0.00 0.03 0.03 0.01 -0.06 -0.05 -0.01 3 6 0.01 0.00 0.01 -0.09 -0.04 0.04 0.06 0.04 0.16 4 6 0.01 0.00 0.01 0.09 0.04 -0.04 -0.06 -0.04 -0.16 5 6 -0.01 0.04 0.00 -0.03 -0.03 -0.01 0.06 0.05 0.01 6 6 -0.01 -0.12 -0.01 -0.07 0.05 -0.02 0.02 -0.01 0.05 7 1 0.01 0.48 0.03 -0.15 0.20 -0.31 -0.01 -0.24 -0.04 8 1 0.01 0.49 -0.06 -0.15 0.16 0.36 0.01 0.18 -0.12 9 1 0.00 -0.02 0.01 -0.09 -0.02 -0.22 -0.13 -0.17 -0.14 10 1 0.02 0.01 0.02 -0.20 -0.13 -0.14 -0.03 -0.22 -0.01 11 1 0.02 -0.01 0.03 0.11 0.00 -0.02 0.45 0.01 0.19 12 1 0.02 -0.01 0.03 -0.11 0.00 0.02 -0.45 -0.01 -0.19 13 1 0.02 0.01 0.02 0.20 0.13 0.14 0.03 0.22 0.01 14 1 0.00 -0.02 0.01 0.09 0.02 0.22 0.13 0.17 0.14 15 1 0.01 0.48 0.03 0.15 -0.20 0.31 0.01 0.24 0.04 16 1 0.01 0.49 -0.06 0.15 -0.16 -0.36 -0.01 -0.18 0.12 16 17 18 AG AU AG Frequencies -- 1033.7755 1036.1854 1042.9985 Red. masses -- 2.5437 1.0879 1.3093 Frc consts -- 1.6016 0.6882 0.8392 IR Inten -- 0.0000 19.9016 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 0.01 -0.01 -0.01 0.00 0.01 -0.01 2 6 0.01 -0.02 0.01 -0.02 0.05 0.00 -0.01 -0.09 0.00 3 6 0.00 0.24 -0.11 0.01 0.00 0.01 0.01 0.07 0.01 4 6 0.00 -0.24 0.11 0.01 0.00 0.01 -0.01 -0.07 -0.01 5 6 -0.01 0.02 -0.01 -0.02 0.05 0.00 0.01 0.09 0.00 6 6 -0.03 -0.01 -0.02 0.01 -0.01 -0.01 0.00 -0.01 0.01 7 1 -0.03 -0.25 -0.09 -0.02 -0.33 -0.07 -0.01 0.29 -0.03 8 1 -0.04 0.23 0.13 -0.02 0.24 0.05 -0.01 -0.18 0.01 9 1 0.00 -0.21 -0.02 -0.05 -0.54 -0.07 -0.04 0.58 -0.04 10 1 -0.12 0.19 -0.29 -0.04 0.05 -0.05 -0.03 -0.05 -0.05 11 1 0.09 0.27 -0.16 0.09 -0.04 0.07 0.10 0.07 0.00 12 1 -0.09 -0.27 0.16 0.09 -0.04 0.07 -0.10 -0.07 0.00 13 1 0.12 -0.19 0.29 -0.04 0.05 -0.05 0.03 0.05 0.05 14 1 0.00 0.21 0.02 -0.05 -0.54 -0.07 0.04 -0.58 0.04 15 1 0.03 0.25 0.09 -0.02 -0.33 -0.07 0.01 -0.29 0.03 16 1 0.04 -0.23 -0.13 -0.02 0.24 0.05 0.01 0.18 -0.01 19 20 21 AU AG AU Frequencies -- 1069.1211 1203.4945 1251.7475 Red. masses -- 1.3464 2.0962 1.4129 Frc consts -- 0.9067 1.7888 1.3043 IR Inten -- 9.6672 0.0000 0.5872 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.01 -0.07 0.00 -0.02 0.05 0.00 0.01 2 6 -0.08 -0.04 0.01 0.15 0.00 -0.01 -0.10 0.03 0.00 3 6 0.06 0.01 0.04 -0.14 0.02 0.06 0.07 -0.03 -0.01 4 6 0.06 0.01 0.04 0.14 -0.02 -0.06 0.07 -0.03 -0.01 5 6 -0.08 -0.04 0.01 -0.15 0.00 0.01 -0.10 0.03 0.00 6 6 0.05 0.00 -0.01 0.07 0.00 0.02 0.05 0.00 0.01 7 1 -0.11 0.08 -0.26 0.10 0.00 0.25 -0.05 0.01 -0.13 8 1 -0.09 -0.04 0.19 0.09 0.00 -0.27 -0.06 -0.04 0.18 9 1 -0.24 0.18 -0.28 0.26 0.00 0.20 -0.11 -0.04 -0.03 10 1 -0.12 0.19 -0.20 -0.28 -0.20 -0.18 0.30 -0.07 0.31 11 1 0.19 -0.12 0.21 0.10 0.13 -0.11 -0.31 0.18 -0.31 12 1 0.19 -0.12 0.21 -0.10 -0.13 0.11 -0.31 0.18 -0.31 13 1 -0.12 0.19 -0.20 0.28 0.20 0.18 0.30 -0.07 0.31 14 1 -0.24 0.18 -0.28 -0.26 0.00 -0.20 -0.11 -0.04 -0.03 15 1 -0.11 0.08 -0.26 -0.10 0.00 -0.25 -0.05 0.01 -0.13 16 1 -0.09 -0.04 0.19 -0.09 0.00 0.27 -0.06 -0.04 0.18 22 23 24 AU AG AG Frequencies -- 1290.0700 1324.4175 1340.1068 Red. masses -- 1.2801 1.1089 1.2581 Frc consts -- 1.2553 1.1460 1.3312 IR Inten -- 6.5132 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.02 0.00 0.04 0.05 0.00 -0.05 2 6 0.04 0.03 0.01 0.00 0.01 -0.02 -0.06 0.00 0.02 3 6 0.03 -0.06 0.06 0.00 0.02 0.04 -0.03 0.02 0.03 4 6 0.03 -0.06 0.06 0.00 -0.02 -0.04 0.03 -0.02 -0.03 5 6 0.04 0.03 0.01 0.00 -0.01 0.02 0.06 0.00 -0.02 6 6 -0.03 0.00 0.00 0.02 0.00 -0.04 -0.05 0.00 0.05 7 1 0.02 0.02 0.07 0.04 0.00 0.14 -0.07 0.00 -0.25 8 1 0.03 -0.05 -0.10 -0.03 -0.01 0.07 0.00 0.00 0.03 9 1 -0.07 -0.02 -0.19 -0.13 -0.03 -0.26 0.20 -0.01 0.51 10 1 -0.25 0.24 -0.31 0.16 -0.23 0.25 0.09 -0.19 0.17 11 1 -0.23 0.22 -0.33 -0.17 0.30 -0.34 -0.05 0.15 -0.15 12 1 -0.23 0.22 -0.33 0.17 -0.30 0.34 0.05 -0.15 0.15 13 1 -0.25 0.24 -0.31 -0.16 0.23 -0.25 -0.09 0.19 -0.17 14 1 -0.07 -0.02 -0.19 0.13 0.03 0.26 -0.20 0.01 -0.51 15 1 0.02 0.02 0.07 -0.04 0.00 -0.14 0.07 0.00 0.25 16 1 0.03 -0.05 -0.10 0.03 0.01 -0.07 0.00 0.00 -0.03 25 26 27 AU AG AG Frequencies -- 1343.8684 1384.5090 1474.3902 Red. masses -- 1.2407 1.4034 1.1806 Frc consts -- 1.3202 1.5850 1.5121 IR Inten -- 1.3875 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.06 0.00 0.00 -0.01 0.01 0.00 -0.02 2 6 -0.04 0.01 0.04 -0.01 0.01 0.02 -0.03 0.00 -0.07 3 6 0.00 -0.02 0.03 0.09 -0.05 0.08 0.01 -0.02 0.03 4 6 0.00 -0.02 0.03 -0.09 0.05 -0.08 -0.01 0.02 -0.03 5 6 -0.04 0.01 0.04 0.01 -0.01 -0.02 0.03 0.00 0.07 6 6 0.05 0.00 -0.06 0.00 0.00 0.01 -0.01 0.00 0.02 7 1 -0.09 0.01 -0.30 -0.06 0.02 -0.13 0.22 0.01 0.34 8 1 0.03 -0.01 -0.06 0.06 -0.03 -0.12 -0.24 -0.01 0.40 9 1 0.22 0.00 0.53 -0.02 0.01 0.01 0.10 0.01 0.15 10 1 -0.14 0.08 -0.14 -0.22 0.32 -0.32 -0.04 0.21 -0.03 11 1 -0.04 0.05 -0.05 -0.18 0.24 -0.31 0.16 0.05 -0.07 12 1 -0.04 0.05 -0.05 0.18 -0.24 0.31 -0.16 -0.05 0.07 13 1 -0.14 0.08 -0.14 0.22 -0.32 0.32 0.04 -0.21 0.03 14 1 0.22 0.00 0.53 0.02 -0.01 -0.01 -0.10 -0.01 -0.15 15 1 -0.09 0.01 -0.30 0.06 -0.02 0.13 -0.22 -0.01 -0.34 16 1 0.03 -0.01 -0.06 -0.06 0.03 0.12 0.24 0.01 -0.40 28 29 30 AU AG AU Frequencies -- 1476.9924 1508.7356 1523.0685 Red. masses -- 1.1825 1.1110 1.1073 Frc consts -- 1.5198 1.4900 1.5134 IR Inten -- 1.4649 0.0000 5.6401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.01 2 6 0.03 0.00 0.07 0.01 0.00 0.02 0.01 -0.01 0.01 3 6 0.00 0.01 -0.03 -0.05 -0.03 -0.02 -0.05 -0.04 -0.01 4 6 0.00 0.01 -0.03 0.05 0.03 0.02 -0.05 -0.04 -0.01 5 6 0.03 0.00 0.07 -0.01 0.00 -0.02 0.01 -0.01 0.01 6 6 -0.01 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.01 7 1 -0.23 0.00 -0.35 -0.07 0.01 -0.10 -0.05 0.01 -0.07 8 1 0.25 0.01 -0.42 0.08 0.00 -0.13 0.05 0.00 -0.08 9 1 -0.11 -0.01 -0.17 -0.02 0.02 -0.04 -0.01 0.02 -0.01 10 1 0.05 -0.13 0.04 0.13 0.37 0.27 0.11 0.41 0.25 11 1 -0.11 -0.04 0.04 0.42 0.11 -0.19 0.43 0.12 -0.21 12 1 -0.11 -0.04 0.04 -0.42 -0.11 0.19 0.43 0.12 -0.21 13 1 0.05 -0.13 0.04 -0.13 -0.37 -0.27 0.11 0.41 0.25 14 1 -0.11 -0.01 -0.17 0.02 -0.02 0.04 -0.01 0.02 -0.01 15 1 -0.23 0.00 -0.35 0.07 -0.01 0.10 -0.05 0.01 -0.07 16 1 0.25 0.01 -0.42 -0.08 0.00 0.13 0.05 0.00 -0.08 31 32 33 AG AU AG Frequencies -- 1731.6296 1734.8951 3021.5562 Red. masses -- 4.4374 4.4869 1.0617 Frc consts -- 7.8395 7.9568 5.7112 IR Inten -- 0.0000 18.1520 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.26 -0.01 0.00 -0.26 0.00 0.00 0.00 2 6 -0.05 0.00 -0.29 0.05 0.00 0.29 0.00 0.00 0.00 3 6 0.01 0.00 0.04 -0.02 0.00 -0.05 -0.02 -0.04 -0.02 4 6 -0.01 0.00 -0.04 -0.02 0.00 -0.05 0.02 0.04 0.02 5 6 0.05 0.00 0.29 0.05 0.00 0.29 0.00 0.00 0.00 6 6 -0.01 0.00 -0.26 -0.01 0.00 -0.26 0.00 0.00 0.00 7 1 -0.31 0.00 -0.19 0.30 0.00 0.19 -0.01 0.00 0.00 8 1 0.29 0.01 -0.14 -0.29 -0.01 0.13 0.00 0.00 0.00 9 1 0.24 0.00 0.16 -0.24 0.00 -0.17 0.01 0.00 -0.01 10 1 -0.07 0.01 -0.09 0.09 -0.02 0.10 0.26 0.01 -0.19 11 1 0.07 -0.03 0.07 -0.06 0.00 -0.04 -0.01 0.50 0.37 12 1 -0.07 0.03 -0.07 -0.06 0.00 -0.04 0.01 -0.50 -0.37 13 1 0.07 -0.01 0.09 0.09 -0.02 0.10 -0.26 -0.01 0.19 14 1 -0.24 0.00 -0.16 -0.24 0.00 -0.17 -0.01 0.00 0.01 15 1 0.31 0.00 0.19 0.30 0.00 0.19 0.01 0.00 0.00 16 1 -0.29 -0.01 0.14 -0.29 -0.01 0.13 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3031.0866 3059.7921 3079.8838 Red. masses -- 1.0612 1.0985 1.1027 Frc consts -- 5.7443 6.0594 6.1628 IR Inten -- 53.5425 0.0000 36.1193 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.03 -0.04 -0.01 -0.04 0.02 0.04 -0.04 0.02 0.05 4 6 -0.03 -0.04 -0.01 0.04 -0.02 -0.04 -0.04 0.02 0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 8 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 1 -0.01 0.00 0.00 -0.05 0.00 0.03 -0.10 0.00 0.06 10 1 0.31 0.01 -0.22 0.51 0.04 -0.36 0.48 0.04 -0.34 11 1 -0.01 0.48 0.35 -0.01 -0.26 -0.18 0.00 -0.30 -0.22 12 1 -0.01 0.48 0.35 0.01 0.26 0.18 0.00 -0.30 -0.22 13 1 0.31 0.01 -0.22 -0.51 -0.04 0.36 0.48 0.04 -0.34 14 1 -0.01 0.00 0.00 0.05 0.00 -0.03 -0.10 0.00 0.06 15 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 16 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 37 38 39 AG AU AU Frequencies -- 3136.1941 3137.2316 3155.5417 Red. masses -- 1.0833 1.0833 1.0664 Frc consts -- 6.2777 6.2817 6.2561 IR Inten -- 0.0000 55.8861 14.6819 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 0.05 2 6 -0.05 0.00 0.03 -0.05 0.00 0.03 0.01 0.00 -0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 5 6 0.05 0.00 -0.03 -0.05 0.00 0.03 0.01 0.00 -0.01 6 6 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.05 7 1 0.09 0.00 -0.05 0.08 0.00 -0.05 0.47 0.01 -0.28 8 1 -0.15 0.00 -0.09 -0.14 0.00 -0.09 -0.35 0.00 -0.21 9 1 0.59 0.01 -0.33 0.59 0.01 -0.32 -0.14 0.00 0.08 10 1 0.04 0.00 -0.02 0.08 0.01 -0.06 0.00 0.00 0.00 11 1 0.00 -0.03 -0.02 0.00 -0.04 -0.03 0.00 0.01 0.01 12 1 0.00 0.03 0.02 0.00 -0.04 -0.03 0.00 0.01 0.01 13 1 -0.04 0.00 0.02 0.08 0.01 -0.06 0.00 0.00 0.00 14 1 -0.59 -0.01 0.33 0.59 0.01 -0.32 -0.14 0.00 0.08 15 1 -0.09 0.00 0.05 0.08 0.00 -0.05 0.47 0.01 -0.28 16 1 0.15 0.00 0.09 -0.14 0.00 -0.09 -0.35 0.00 -0.21 40 41 42 AG AG AU Frequencies -- 3155.8046 3233.8511 3233.8788 Red. masses -- 1.0666 1.1155 1.1155 Frc consts -- 6.2588 6.8732 6.8735 IR Inten -- 0.0000 0.0000 45.5637 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.05 -0.07 0.00 -0.01 0.07 0.00 0.01 2 6 -0.01 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 6 6 -0.01 0.00 0.05 0.07 0.00 0.01 0.07 0.00 0.01 7 1 -0.47 -0.01 0.28 0.36 0.00 -0.23 -0.36 0.00 0.23 8 1 0.35 0.00 0.21 0.47 0.00 0.29 -0.47 0.00 -0.29 9 1 0.15 0.00 -0.08 0.07 0.00 -0.04 -0.07 0.00 0.04 10 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 11 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 14 1 -0.15 0.00 0.08 -0.07 0.00 0.04 -0.07 0.00 0.04 15 1 0.47 0.01 -0.28 -0.36 0.00 0.23 -0.36 0.00 0.23 16 1 -0.35 0.00 -0.21 -0.47 0.00 -0.29 -0.47 0.00 -0.29 ------------------- - 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 110.724221352.651901373.79705 X 0.48196 0.87197 0.08598 Y -0.25840 0.04768 0.96486 Z 0.83723 -0.48724 0.24829 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78225 0.06403 0.06305 Rotational constants (GHZ): 16.29943 1.33422 1.31369 Zero-point vibrational energy 374228.6 (Joules/Mol) 89.44278 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 104.74 119.02 175.87 317.72 502.51 (Kelvin) 568.36 665.66 899.51 962.60 1133.98 1350.70 1351.05 1353.02 1356.20 1442.47 1487.37 1490.84 1500.64 1538.23 1731.56 1800.98 1856.12 1905.54 1928.11 1933.52 1992.00 2121.32 2125.06 2170.73 2191.35 2491.43 2496.12 4347.34 4361.05 4402.35 4431.26 4512.28 4513.77 4540.12 4540.49 4652.78 4652.82 Zero-point correction= 0.142536 (Hartree/Particle) Thermal correction to Energy= 0.149879 Thermal correction to Enthalpy= 0.150823 Thermal correction to Gibbs Free Energy= 0.110969 Sum of electronic and zero-point Energies= -234.469176 Sum of electronic and thermal Energies= -234.461834 Sum of electronic and thermal Enthalpies= -234.460890 Sum of electronic and thermal Free Energies= -234.500743 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.050 25.449 83.879 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.273 19.488 17.927 Vibration 1 0.599 1.967 4.076 Vibration 2 0.600 1.961 3.825 Vibration 3 0.610 1.931 3.065 Vibration 4 0.648 1.809 1.952 Vibration 5 0.727 1.577 1.170 Vibration 6 0.762 1.481 0.981 Vibration 7 0.820 1.333 0.758 Q Log10(Q) Ln(Q) Total Bot 0.907621D-51 -51.042096 -117.528769 Total V=0 0.331009D+15 14.519839 33.433166 Vib (Bot) 0.191243D-63 -63.718415 -146.717072 Vib (Bot) 1 0.283210D+01 0.452109 1.041018 Vib (Bot) 2 0.248851D+01 0.395939 0.911684 Vib (Bot) 3 0.167094D+01 0.222962 0.513389 Vib (Bot) 4 0.895428D+00 -0.047969 -0.110453 Vib (Bot) 5 0.528504D+00 -0.276952 -0.637705 Vib (Bot) 6 0.452831D+00 -0.344064 -0.792237 Vib (Bot) 7 0.366823D+00 -0.435543 -1.002875 Vib (V=0) 0.697461D+02 1.843520 4.244862 Vib (V=0) 1 0.337590D+01 0.528389 1.216661 Vib (V=0) 2 0.303824D+01 0.482623 1.111280 Vib (V=0) 3 0.224415D+01 0.351052 0.808326 Vib (V=0) 4 0.152557D+01 0.183432 0.422368 Vib (V=0) 5 0.122754D+01 0.089036 0.205013 Vib (V=0) 6 0.117458D+01 0.069882 0.160909 Vib (V=0) 7 0.112013D+01 0.049268 0.113443 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162376D+06 5.210522 11.997670 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000372 -0.000021161 0.000036334 2 6 -0.000057441 -0.000011032 -0.000059706 3 6 0.000090203 0.000067750 0.000032022 4 6 -0.000090203 -0.000067750 -0.000032022 5 6 0.000057441 0.000011032 0.000059706 6 6 0.000000372 0.000021161 -0.000036334 7 1 0.000000801 0.000013103 -0.000030678 8 1 -0.000009264 0.000000721 -0.000018952 9 1 0.000010262 0.000000087 0.000036975 10 1 -0.000026439 -0.000019224 0.000008924 11 1 -0.000011326 -0.000013096 0.000001509 12 1 0.000011326 0.000013096 -0.000001509 13 1 0.000026439 0.000019224 -0.000008924 14 1 -0.000010262 -0.000000087 -0.000036975 15 1 -0.000000801 -0.000013103 0.000030678 16 1 0.000009264 -0.000000721 0.000018952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090203 RMS 0.000033534 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000013( 1) 3 C 2 0.000067( 2) 1 -0.000158( 16) 4 C 3 0.000010( 3) 2 0.000110( 17) 1 0.000040( 30) 0 5 C 4 0.000067( 4) 3 -0.000130( 18) 2 -0.000076( 31) 0 6 C 5 0.000013( 5) 4 0.000052( 19) 3 0.000009( 32) 0 7 H 1 0.000017( 6) 2 0.000053( 20) 3 -0.000023( 33) 0 8 H 1 0.000018( 7) 2 0.000023( 21) 3 0.000001( 34) 0 9 H 2 0.000009( 8) 1 0.000077( 22) 3 0.000000( 35) 0 10 H 3 -0.000028( 9) 2 -0.000015( 23) 1 -0.000035( 36) 0 11 H 3 -0.000010( 10) 2 -0.000011( 24) 1 0.000026( 37) 0 12 H 4 -0.000010( 11) 3 -0.000017( 25) 2 0.000023( 38) 0 13 H 4 -0.000028( 12) 3 -0.000022( 26) 2 -0.000032( 39) 0 14 H 5 0.000009( 13) 4 -0.000077( 27) 3 -0.000001( 40) 0 15 H 6 0.000017( 14) 5 0.000053( 28) 4 0.000023( 41) 0 16 H 6 0.000018( 15) 5 0.000023( 29) 4 -0.000001( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000157957 RMS 0.000048914 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. Eigenvalues --- 0.00378 0.00634 0.00854 0.02943 0.03117 Eigenvalues --- 0.07531 0.07585 0.11773 0.11815 0.12321 Eigenvalues --- 0.13014 0.13335 0.14031 0.14220 0.14972 Eigenvalues --- 0.15798 0.20825 0.21638 0.25582 0.28016 Eigenvalues --- 0.30919 0.31445 0.31680 0.31857 0.32517 Eigenvalues --- 0.33486 0.34421 0.34596 0.35170 0.35517 Eigenvalues --- 0.35693 0.35882 0.36417 0.37318 0.37321 Eigenvalues --- 0.39351 0.40977 0.41593 0.43786 0.45621 Eigenvalues --- 0.64973 0.65746 Angle between quadratic step and forces= 66.32 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.51995 0.00001 0.00000 0.00001 0.00001 2.51996 B2 2.84222 0.00007 0.00000 0.00032 0.00032 2.84254 B3 2.92564 0.00001 0.00000 0.00009 0.00009 2.92574 B4 2.84222 0.00007 0.00000 0.00026 0.00026 2.84248 B5 2.51995 0.00001 0.00000 -0.00002 -0.00002 2.51993 B6 2.05699 0.00002 0.00000 0.00003 0.00003 2.05702 B7 2.05381 0.00002 0.00000 0.00007 0.00007 2.05388 B8 2.06331 0.00001 0.00000 -0.00002 -0.00002 2.06329 B9 2.07490 -0.00003 0.00000 -0.00008 -0.00008 2.07481 B10 2.07823 -0.00001 0.00000 -0.00006 -0.00006 2.07817 B11 2.07823 -0.00001 0.00000 -0.00006 -0.00006 2.07817 B12 2.07490 -0.00003 0.00000 -0.00011 -0.00011 2.07479 B13 2.06331 0.00001 0.00000 0.00003 0.00003 2.06334 B14 2.05699 0.00002 0.00000 0.00005 0.00005 2.05703 B15 2.05381 0.00002 0.00000 0.00006 0.00006 2.05386 A1 2.18693 -0.00016 0.00000 -0.00088 -0.00088 2.18605 A2 1.96675 0.00011 0.00000 0.00048 0.00048 1.96724 A3 1.96675 -0.00013 0.00000 -0.00078 -0.00078 1.96598 A4 2.18693 0.00005 0.00000 0.00039 0.00039 2.18732 A5 2.12337 0.00005 0.00000 0.00014 0.00014 2.12351 A6 2.12693 0.00002 0.00000 0.00010 0.00010 2.12703 A7 2.07632 0.00008 0.00000 0.00067 0.00067 2.07699 A8 1.91542 -0.00002 0.00000 -0.00043 -0.00043 1.91499 A9 1.91593 -0.00001 0.00000 0.00019 0.00019 1.91612 A10 1.88821 -0.00002 0.00000 0.00005 0.00005 1.88826 A11 1.91316 -0.00002 0.00000 0.00021 0.00021 1.91337 A12 2.01986 -0.00008 0.00000 -0.00057 -0.00057 2.01930 A13 2.12337 0.00005 0.00000 0.00022 0.00022 2.12358 A14 2.12693 0.00002 0.00000 0.00000 0.00000 2.12693 D1 -2.07299 0.00004 0.00000 0.00185 0.00185 -2.07114 D2 -3.14159 -0.00008 0.00000 -0.00368 -0.00368 -3.14527 D3 2.07299 0.00001 0.00000 -0.00015 -0.00015 2.07285 D4 -0.01161 -0.00002 0.00000 -0.00073 -0.00073 -0.01234 D5 3.13492 0.00000 0.00000 -0.00031 -0.00031 3.13461 D6 -3.12846 0.00000 0.00000 0.00054 0.00054 -3.12792 D7 0.06426 -0.00003 0.00000 0.00140 0.00140 0.06566 D8 2.10447 0.00003 0.00000 0.00145 0.00145 2.10592 D9 1.02006 0.00002 0.00000 -0.00311 -0.00311 1.01695 D10 -1.00307 -0.00003 0.00000 -0.00372 -0.00372 -1.00679 D11 -1.05584 0.00000 0.00000 0.00010 0.00010 -1.05574 D12 0.01161 0.00002 0.00000 0.00049 0.00049 0.01210 D13 -3.13492 0.00000 0.00000 0.00018 0.00018 -3.13474 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.003718 0.001800 NO RMS Displacement 0.001078 0.001200 YES Predicted change in Energy=-4.447144D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C6H10|PCUSER|22-Mar-2010|1||# freq r b3lyp/6-31g(d) geom=connectivity||1,5-hexadiene_anti_frenquency_B3LYP/ 6-31G(d)||0,1|C|C,1,B1|C,2,B2,1,A1|C,3,B3,2,A2,1,D1,0|C,4,B4,3,A3,2,D2 ,0|C,5,B5,4,A4,3,D3,0|H,1,B6,2,A5,3,D4,0|H,1,B7,2,A6,3,D5,0|H,2,B8,1,A 7,3,D6,0|H,3,B9,2,A8,1,D7,0|H,3,B10,2,A9,1,D8,0|H,4,B11,3,A10,2,D9,0|H ,4,B12,3,A11,2,D10,0|H,5,B13,4,A12,3,D11,0|H,6,B14,5,A13,4,D12,0|H,6,B 15,5,A14,4,D13,0||B1=1.33350043|B2=1.50403552|B3=1.54818421|B4=1.50403 552|B5=1.33350043|B6=1.08851079|B7=1.08682754|B8=1.09185882|B9=1.09798 759|B10=1.09975111|B11=1.09975111|B12=1.09798759|B13=1.09185882|B14=1. 08851079|B15=1.08682754|A1=125.30178684|A2=112.68675102|A3=112.6867510 2|A4=125.30178684|A5=121.66005399|A6=121.86412302|A7=118.96460342|A8=1 09.74520198|A9=109.7748079|A10=108.18656658|A11=109.61593149|A12=115.7 2969073|A13=121.66005399|A14=121.86412302|D1=-118.7738028|D2=-180.|D3= 118.7738028|D4=-0.66532237|D5=179.61760087|D6=-179.2472858|D7=3.681964 67|D8=120.57699271|D9=58.4452539|D10=-57.47163423|D11=-60.49515283|D12 =0.66532237|D13=-179.61760087||Version=IA32W-G03RevE.01|State=1-AG|HF= -234.6117124|RMSD=2.843e-009|RMSF=3.353e-005|ZeroPoint=0.1425361|Therm al=0.1498786|Dipole=0.,0.,0.|DipoleDeriv=0.0845085,0.0319318,-0.093689 1,0.0039527,-0.3006468,0.0035512,-0.0598324,0.0119354,-0.1042671,0.224 1154,-0.0374378,0.1650343,0.0507411,-0.1889589,0.0789542,0.0014256,0.0 148149,0.1745123,0.0568502,0.0140866,-0.0983436,-0.0325994,0.1840027,- 0.0160548,-0.0427789,0.024678,0.0706717,0.0568502,0.0140866,-0.0983435 ,-0.0325993,0.1840027,-0.0160549,-0.0427789,0.024678,0.0706717,0.22411 54,-0.0374378,0.1650343,0.0507411,-0.1889589,0.0789542,0.0014256,0.014 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Job cpu time: 0 days 0 hours 12 minutes 51.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 22 14:10:49 2010.