Entering Link 1 = C:\G03W\l1.exe PID= 3516. 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 20-Mar-2011 ****************************************** %chk=H:\Comp Lab module3\react anti_optimisationanti2(DFT631G)freq.chk ---------------------------------------- # 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; ----------------------------------------- react anti_optimisationanti2(DFT631G)freq ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.99628 0.2061 0.14965 H -3.0312 1.29288 0.19986 H -3.92022 -0.31946 0.37618 C -0.55878 0.20372 -0.49548 H -0.67156 1.29589 -0.49477 H -0.23883 -0.07945 -1.50877 C 0.55878 -0.20372 0.49548 H 0.67157 -1.29589 0.49477 H 0.23883 0.07944 1.50877 C 1.87892 0.44361 0.17847 H 1.89272 1.5348 0.21413 C 2.99629 -0.20609 -0.14966 H 3.0312 -1.29288 -0.19987 H 3.92022 0.31947 -0.37618 C -1.87893 -0.44361 -0.17846 H -1.89273 -1.5348 -0.21412 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 -2.996285 0.206096 0.149654 2 1 0 -3.031201 1.292883 0.199859 3 1 0 -3.920221 -0.319460 0.376180 4 6 0 -0.558782 0.203717 -0.495479 5 1 0 -0.671562 1.295888 -0.494773 6 1 0 -0.238826 -0.079451 -1.508766 7 6 0 0.558783 -0.203724 0.495479 8 1 0 0.671567 -1.295895 0.494769 9 1 0 0.238825 0.079439 1.508767 10 6 0 1.878925 0.443607 0.178469 11 1 0 1.892724 1.534801 0.214133 12 6 0 2.996285 -0.206089 -0.149658 13 1 0 3.031204 -1.292876 -0.199874 14 1 0 3.920217 0.319473 -0.376184 15 6 0 -1.878926 -0.443608 -0.178464 16 1 0 -1.892729 -1.534802 -0.214119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088506 0.000000 3 H 1.086821 1.849620 0.000000 4 C 2.521433 2.789737 3.511805 0.000000 5 H 2.647125 2.459760 3.731178 1.097979 0.000000 6 H 3.230398 3.549656 4.142860 1.099685 1.762669 7 C 3.595282 3.900667 4.482087 1.548210 2.177885 8 H 3.978469 4.527608 4.695956 2.177885 3.082292 9 H 3.511291 3.725420 4.328918 2.160700 2.514503 10 C 4.881077 4.983077 5.852473 2.540505 2.772115 11 H 5.066756 4.929884 6.103676 2.878405 2.671177 12 C 6.014182 6.220906 6.937392 3.595279 3.978460 13 H 6.220909 6.602930 7.042846 3.900663 4.527598 14 H 6.937389 7.042838 7.902326 4.482082 4.695944 15 C 1.333517 2.118081 2.118945 1.504097 2.140940 16 H 2.093058 3.076247 2.436438 2.209304 3.095613 6 7 8 9 10 6 H 0.000000 7 C 2.160700 0.000000 8 H 2.514499 1.097979 0.000000 9 H 3.059233 1.099685 1.762669 0.000000 10 C 2.757757 1.504097 2.140940 2.142951 0.000000 11 H 3.180833 2.209304 3.095613 2.555296 1.091864 12 C 3.511290 2.521433 2.647126 3.230401 1.333517 13 H 3.725412 2.789738 2.459762 3.549660 2.118080 14 H 4.328918 3.511805 3.731180 4.142862 2.118944 15 C 2.142951 2.540505 2.772120 2.757752 3.877627 16 H 2.555298 2.878404 2.671182 3.180823 4.277102 11 12 13 14 15 11 H 0.000000 12 C 2.093058 0.000000 13 H 3.076247 1.088506 0.000000 14 H 2.436437 1.086821 1.849621 0.000000 15 C 4.277099 4.881078 4.983080 5.852473 0.000000 16 H 4.892393 5.066763 4.929893 6.103683 1.091864 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.996285 0.206096 0.149654 2 1 0 -3.031201 1.292883 0.199859 3 1 0 -3.920221 -0.319459 0.376180 4 6 0 -0.558782 0.203717 -0.495479 5 1 0 -0.671562 1.295888 -0.494773 6 1 0 -0.238826 -0.079451 -1.508766 7 6 0 0.558783 -0.203724 0.495479 8 1 0 0.671567 -1.295895 0.494769 9 1 0 0.238825 0.079439 1.508767 10 6 0 1.878925 0.443607 0.178469 11 1 0 1.892724 1.534801 0.214133 12 6 0 2.996285 -0.206089 -0.149658 13 1 0 3.031204 -1.292876 -0.199874 14 1 0 3.920217 0.319473 -0.376184 15 6 0 -1.878926 -0.443608 -0.178464 16 1 0 -1.892729 -1.534802 -0.214119 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2095281 1.3363949 1.3164300 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A 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 211.5188841052 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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) = -234.611707435 A.U. after 13 cycles Convg = 0.2690D-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= 51 IRICut= 51 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 16 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.77D-15 Conv= 1.00D-12. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 63.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18733 -10.18720 -10.18697 -10.18692 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80864 -0.76794 -0.70909 -0.63057 Alpha occ. eigenvalues -- -0.55567 -0.54733 -0.47502 -0.45803 -0.43915 Alpha occ. eigenvalues -- -0.40072 -0.39961 -0.38027 -0.35071 -0.33816 Alpha occ. eigenvalues -- -0.32901 -0.25918 -0.24659 Alpha virt. eigenvalues -- 0.01973 0.02760 0.10982 0.11381 0.12819 Alpha virt. eigenvalues -- 0.14697 0.15097 0.15808 0.18785 0.18841 Alpha virt. eigenvalues -- 0.19123 0.20577 0.24357 0.29691 0.31244 Alpha virt. eigenvalues -- 0.37509 0.37757 0.48804 0.51616 0.53017 Alpha virt. eigenvalues -- 0.53160 0.54861 0.58022 0.60604 0.60706 Alpha virt. eigenvalues -- 0.65059 0.66967 0.67849 0.68785 0.70382 Alpha virt. eigenvalues -- 0.74635 0.76345 0.79329 0.83496 0.84907 Alpha virt. eigenvalues -- 0.86683 0.87574 0.90021 0.90121 0.93149 Alpha virt. eigenvalues -- 0.93349 0.95893 0.96559 0.99366 1.10453 Alpha virt. eigenvalues -- 1.17554 1.18965 1.30541 1.31101 1.33783 Alpha virt. eigenvalues -- 1.37823 1.47361 1.48740 1.60786 1.62047 Alpha virt. eigenvalues -- 1.67761 1.71165 1.75424 1.85508 1.90183 Alpha virt. eigenvalues -- 1.91195 1.94112 1.98992 1.99940 2.01684 Alpha virt. eigenvalues -- 2.08892 2.13641 2.20156 2.23396 2.25343 Alpha virt. eigenvalues -- 2.34948 2.35716 2.41778 2.46433 2.51784 Alpha virt. eigenvalues -- 2.59924 2.61895 2.78324 2.78838 2.85169 Alpha virt. eigenvalues -- 2.93573 4.10567 4.12866 4.18590 4.32289 Alpha virt. eigenvalues -- 4.39428 4.51458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.006832 0.368744 0.365393 -0.032414 -0.006802 0.000909 2 H 0.368744 0.574905 -0.043769 -0.012394 0.007089 0.000152 3 H 0.365393 -0.043769 0.568431 0.004903 0.000054 -0.000207 4 C -0.032414 -0.012394 0.004903 5.054568 0.367778 0.363049 5 H -0.006802 0.007089 0.000054 0.367778 0.597775 -0.035524 6 H 0.000909 0.000152 -0.000207 0.363049 -0.035524 0.596356 7 C -0.001684 0.000192 -0.000102 0.352025 -0.038442 -0.043984 8 H 0.000080 0.000020 0.000005 -0.038442 0.005361 -0.004595 9 H 0.001700 0.000069 -0.000052 -0.043984 -0.004595 0.006304 10 C -0.000042 -0.000008 0.000002 -0.041172 -0.002046 0.000488 11 H 0.000000 0.000000 0.000000 -0.002063 0.004010 -0.000169 12 C -0.000001 0.000000 0.000000 -0.001684 0.000080 0.001700 13 H 0.000000 0.000000 0.000000 0.000192 0.000020 0.000069 14 H 0.000000 0.000000 0.000000 -0.000102 0.000005 -0.000052 15 C 0.685048 -0.035321 -0.024719 0.388302 -0.037928 -0.032290 16 H -0.047497 0.006121 -0.008203 -0.056802 0.005400 -0.002028 7 8 9 10 11 12 1 C -0.001684 0.000080 0.001700 -0.000042 0.000000 -0.000001 2 H 0.000192 0.000020 0.000069 -0.000008 0.000000 0.000000 3 H -0.000102 0.000005 -0.000052 0.000002 0.000000 0.000000 4 C 0.352025 -0.038442 -0.043984 -0.041172 -0.002063 -0.001684 5 H -0.038442 0.005361 -0.004595 -0.002046 0.004010 0.000080 6 H -0.043984 -0.004595 0.006304 0.000488 -0.000169 0.001700 7 C 5.054568 0.367777 0.363050 0.388302 -0.056802 -0.032414 8 H 0.367777 0.597775 -0.035525 -0.037928 0.005400 -0.006802 9 H 0.363050 -0.035525 0.596356 -0.032290 -0.002028 0.000909 10 C 0.388302 -0.037928 -0.032290 4.770602 0.367113 0.685048 11 H -0.056802 0.005400 -0.002028 0.367113 0.610072 -0.047497 12 C -0.032414 -0.006802 0.000909 0.685048 -0.047497 5.006832 13 H -0.012394 0.007089 0.000152 -0.035321 0.006121 0.368744 14 H 0.004903 0.000054 -0.000207 -0.024719 -0.008203 0.365393 15 C -0.041172 -0.002046 0.000488 0.003983 0.000027 -0.000042 16 H -0.002063 0.004010 -0.000169 0.000027 0.000006 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.685048 -0.047497 2 H 0.000000 0.000000 -0.035321 0.006121 3 H 0.000000 0.000000 -0.024719 -0.008203 4 C 0.000192 -0.000102 0.388302 -0.056802 5 H 0.000020 0.000005 -0.037928 0.005400 6 H 0.000069 -0.000052 -0.032290 -0.002028 7 C -0.012394 0.004903 -0.041172 -0.002063 8 H 0.007089 0.000054 -0.002046 0.004010 9 H 0.000152 -0.000207 0.000488 -0.000169 10 C -0.035321 -0.024719 0.003983 0.000027 11 H 0.006121 -0.008203 0.000027 0.000006 12 C 0.368744 0.365393 -0.000042 0.000000 13 H 0.574905 -0.043769 -0.000008 0.000000 14 H -0.043769 0.568431 0.000002 0.000000 15 C -0.000008 0.000002 4.770602 0.367113 16 H 0.000000 0.000000 0.367113 0.610072 Mulliken atomic charges: 1 1 C -0.340266 2 H 0.134200 3 H 0.138263 4 C -0.301761 5 H 0.137766 6 H 0.149823 7 C -0.301761 8 H 0.137766 9 H 0.149822 10 C -0.042038 11 H 0.124013 12 C -0.340266 13 H 0.134200 14 H 0.138263 15 C -0.042038 16 H 0.124013 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067803 2 H 0.000000 3 H 0.000000 4 C -0.014172 5 H 0.000000 6 H 0.000000 7 C -0.014172 8 H 0.000000 9 H 0.000000 10 C 0.081975 11 H 0.000000 12 C -0.067803 13 H 0.000000 14 H 0.000000 15 C 0.081975 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.106874 2 H 0.017935 3 H 0.013918 4 C 0.103490 5 H -0.041142 6 H -0.043637 7 C 0.103490 8 H -0.041142 9 H -0.043636 10 C 0.069984 11 H -0.013673 12 C -0.106874 13 H 0.017935 14 H 0.013918 15 C 0.069983 16 H -0.013673 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.075022 2 H 0.000000 3 H 0.000000 4 C 0.018711 5 H 0.000000 6 H 0.000000 7 C 0.018711 8 H 0.000000 9 H 0.000000 10 C 0.056310 11 H 0.000000 12 C -0.075022 13 H 0.000000 14 H 0.000000 15 C 0.056310 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 925.3086 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= -38.3819 YY= -35.7909 ZZ= -40.5404 XY= 0.1502 XZ= -1.1559 YZ= 0.4009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1441 YY= 2.4468 ZZ= -2.3027 XY= 0.1502 XZ= -1.1559 YZ= 0.4009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1037.0176 YYYY= -100.3623 ZZZZ= -84.2619 XXXY= 8.0739 XXXZ= -27.5747 YYYX= -1.1890 YYYZ= 0.8080 ZZZX= 0.3115 ZZZY= 0.9434 XXYY= -186.8593 XXZZ= -215.6050 YYZZ= -33.4456 XXYZ= -0.0766 YYXZ= -0.4138 ZZXY= 0.1112 N-N= 2.115188841052D+02 E-N=-9.650051492367D+02 KE= 2.322235684903D+02 Exact polarizability: 93.116 -7.850 58.685 -10.092 2.468 38.084 Approx polarizability: 117.209 -18.529 87.225 -17.207 6.454 54.712 Full mass-weighted force constant matrix: Low frequencies --- -10.5222 -4.1203 -0.0011 -0.0009 -0.0005 11.1918 Low frequencies --- 73.8735 80.6721 120.8869 Diagonal vibrational polarizability: 1.5846621 0.9445658 3.7869616 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 -- 73.8735 80.6721 120.8785 Red. masses -- 2.7316 2.6692 2.4733 Frc consts -- 0.0088 0.0102 0.0213 IR Inten -- 0.0187 0.1173 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.22 0.04 0.18 0.02 0.13 0.01 0.10 2 1 0.11 -0.03 0.44 0.19 0.19 -0.10 0.23 0.01 0.27 3 1 0.07 -0.03 0.26 -0.02 0.33 0.11 0.11 0.06 0.13 4 6 -0.04 0.02 -0.13 0.01 -0.18 -0.06 0.06 -0.08 -0.11 5 1 -0.04 0.02 -0.11 0.11 -0.17 -0.16 0.06 -0.08 -0.29 6 1 -0.05 0.03 -0.14 -0.05 -0.30 -0.05 0.19 -0.25 -0.02 7 6 -0.04 0.02 -0.13 0.01 -0.18 -0.06 -0.06 0.08 0.11 8 1 -0.04 0.02 -0.11 0.11 -0.17 -0.16 -0.06 0.08 0.29 9 1 -0.05 0.03 -0.14 -0.05 -0.30 -0.05 -0.19 0.25 0.02 10 6 -0.02 0.00 -0.10 -0.05 0.00 0.05 -0.03 0.03 0.13 11 1 -0.07 0.01 -0.31 -0.19 0.00 0.17 0.06 0.03 0.28 12 6 0.06 -0.02 0.22 0.04 0.18 0.02 -0.13 -0.01 -0.10 13 1 0.11 -0.03 0.44 0.19 0.19 -0.10 -0.23 -0.01 -0.27 14 1 0.07 -0.03 0.26 -0.02 0.33 0.11 -0.11 -0.06 -0.13 15 6 -0.02 0.00 -0.10 -0.05 0.00 0.05 0.03 -0.03 -0.13 16 1 -0.07 0.01 -0.31 -0.19 0.00 0.17 -0.06 -0.03 -0.28 4 5 6 A A A Frequencies -- 221.3086 348.2698 395.1938 Red. masses -- 1.7613 2.4848 1.9760 Frc consts -- 0.0508 0.1776 0.1818 IR Inten -- 0.1600 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.03 -0.16 0.00 0.02 0.08 0.05 -0.03 2 1 0.17 0.04 0.27 -0.11 -0.01 0.28 0.38 0.06 0.02 3 1 -0.08 0.11 -0.26 -0.21 0.00 -0.18 -0.08 0.30 -0.13 4 6 0.02 -0.04 0.13 -0.07 -0.09 0.00 -0.06 -0.04 0.08 5 1 0.03 -0.04 0.20 -0.05 -0.08 -0.16 -0.23 -0.05 0.23 6 1 0.10 0.05 0.13 -0.11 -0.22 0.03 -0.09 0.17 0.01 7 6 0.02 -0.04 0.13 0.07 0.09 0.00 0.06 0.04 -0.08 8 1 0.03 -0.04 0.20 0.05 0.08 0.16 0.23 0.05 -0.23 9 1 0.10 0.05 0.13 0.11 0.22 -0.03 0.09 -0.17 -0.01 10 6 -0.04 -0.01 -0.10 0.17 0.01 0.04 0.03 0.15 -0.01 11 1 -0.17 0.00 -0.41 0.30 0.00 0.29 0.12 0.14 0.10 12 6 0.01 0.04 -0.03 0.16 0.00 -0.02 -0.08 -0.05 0.03 13 1 0.17 0.04 0.27 0.11 0.01 -0.28 -0.38 -0.06 -0.02 14 1 -0.08 0.11 -0.26 0.21 0.00 0.18 0.08 -0.30 0.13 15 6 -0.04 -0.01 -0.10 -0.17 -0.01 -0.04 -0.03 -0.15 0.01 16 1 -0.17 0.00 -0.41 -0.30 0.00 -0.29 -0.12 -0.14 -0.10 7 8 9 A A A Frequencies -- 461.4893 626.3298 670.1168 Red. masses -- 1.9594 1.5608 1.4876 Frc consts -- 0.2459 0.3608 0.3936 IR Inten -- 2.8663 0.0000 20.1388 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.03 -0.02 -0.03 0.01 0.03 0.01 -0.01 -0.02 2 1 0.33 0.04 -0.18 -0.06 0.03 -0.31 0.14 -0.02 0.28 3 1 0.00 0.26 0.11 0.05 0.06 0.49 -0.13 0.05 -0.47 4 6 -0.10 0.06 0.01 -0.03 0.01 -0.04 -0.03 0.03 -0.05 5 1 -0.30 0.04 0.19 -0.11 0.00 0.11 -0.06 0.03 -0.19 6 1 -0.06 0.28 -0.04 0.09 0.19 -0.05 -0.18 -0.13 -0.05 7 6 -0.10 0.06 0.01 0.03 -0.01 0.04 -0.03 0.03 -0.05 8 1 -0.30 0.04 0.19 0.11 0.00 -0.11 -0.06 0.03 -0.19 9 1 -0.06 0.28 -0.04 -0.09 -0.19 0.05 -0.18 -0.13 -0.05 10 6 0.00 -0.13 0.00 0.08 0.04 0.11 0.04 -0.02 0.12 11 1 0.03 -0.13 0.09 0.03 0.05 -0.23 -0.01 -0.01 -0.21 12 6 0.10 0.03 -0.02 0.03 -0.01 -0.03 0.01 -0.01 -0.02 13 1 0.33 0.04 -0.18 0.06 -0.03 0.31 0.14 -0.02 0.28 14 1 0.00 0.26 0.11 -0.05 -0.06 -0.49 -0.13 0.05 -0.47 15 6 0.00 -0.13 0.00 -0.08 -0.04 -0.11 0.04 -0.02 0.12 16 1 0.03 -0.13 0.09 -0.03 -0.05 0.23 -0.01 -0.01 -0.21 10 11 12 A A A Frequencies -- 788.3567 938.2874 938.4240 Red. masses -- 1.2160 1.9725 1.3483 Frc consts -- 0.4453 1.0231 0.6996 IR Inten -- 3.9143 14.3297 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.11 -0.03 -0.03 -0.01 0.02 -0.11 2 1 -0.10 0.01 0.05 0.32 -0.02 0.18 0.02 -0.01 0.46 3 1 0.00 -0.06 -0.10 -0.23 0.32 0.31 0.20 -0.11 0.46 4 6 0.04 -0.05 -0.06 0.13 0.06 -0.04 -0.01 -0.03 0.02 5 1 0.04 -0.05 0.46 0.17 0.07 -0.03 -0.05 -0.03 0.04 6 1 -0.16 0.40 -0.24 0.15 0.07 -0.04 -0.02 0.00 0.01 7 6 0.04 -0.05 -0.06 0.13 0.06 -0.04 0.01 0.03 -0.02 8 1 0.04 -0.05 0.46 0.17 0.07 -0.03 0.05 0.03 -0.04 9 1 -0.16 0.40 -0.24 0.15 0.07 -0.04 0.02 0.00 -0.01 10 6 0.01 0.01 0.04 -0.05 -0.06 0.04 -0.02 -0.01 -0.02 11 1 -0.09 0.01 0.00 0.04 -0.06 -0.02 0.05 -0.01 0.00 12 6 -0.02 0.01 0.00 -0.11 -0.03 -0.03 0.01 -0.02 0.11 13 1 -0.10 0.01 0.05 0.32 -0.02 0.18 -0.02 0.01 -0.46 14 1 0.00 -0.06 -0.10 -0.23 0.32 0.32 -0.20 0.11 -0.46 15 6 0.01 0.01 0.04 -0.05 -0.06 0.04 0.02 0.01 0.02 16 1 -0.09 0.01 0.00 0.04 -0.06 -0.02 -0.05 0.01 0.00 13 14 15 A A A Frequencies -- 939.9884 941.6070 1002.0488 Red. masses -- 1.4396 1.4176 1.8621 Frc consts -- 0.7494 0.7405 1.1016 IR Inten -- 59.2370 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.12 -0.06 -0.05 -0.02 -0.06 0.01 0.00 2 1 -0.02 0.01 -0.47 0.38 -0.03 0.06 0.02 0.00 0.23 3 1 -0.24 0.15 -0.42 -0.21 0.31 0.18 -0.14 0.08 -0.14 4 6 0.05 0.02 -0.01 0.00 0.10 -0.04 0.15 -0.02 -0.08 5 1 0.07 0.03 -0.02 0.19 0.12 -0.18 0.03 -0.03 0.22 6 1 0.07 0.02 -0.01 -0.04 -0.11 0.01 0.38 0.30 -0.09 7 6 0.05 0.02 -0.01 0.00 -0.10 0.04 -0.15 0.02 0.08 8 1 0.07 0.03 -0.02 -0.19 -0.12 0.18 -0.03 0.03 -0.22 9 1 0.07 0.02 -0.01 0.04 0.11 -0.01 -0.38 -0.30 0.09 10 6 -0.03 -0.02 -0.03 0.02 0.02 -0.03 0.02 0.05 -0.06 11 1 0.02 -0.03 0.01 -0.23 0.02 0.07 0.14 0.05 -0.20 12 6 -0.01 -0.02 0.12 0.06 0.05 0.02 0.06 -0.01 0.00 13 1 -0.02 0.01 -0.47 -0.38 0.03 -0.06 -0.02 0.00 -0.23 14 1 -0.24 0.15 -0.42 0.21 -0.31 -0.18 0.14 -0.08 0.14 15 6 -0.03 -0.02 -0.03 -0.02 -0.02 0.03 -0.02 -0.05 0.06 16 1 0.02 -0.03 0.01 0.23 -0.02 -0.07 -0.14 -0.05 0.20 16 17 18 A A A Frequencies -- 1033.4067 1035.9188 1042.4389 Red. masses -- 2.5411 1.0880 1.3072 Frc consts -- 1.5989 0.6879 0.8369 IR Inten -- 0.0000 19.7876 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.01 0.00 0.01 0.01 -0.01 0.00 -0.01 2 1 0.02 0.00 -0.26 0.02 0.00 0.34 -0.10 0.01 -0.28 3 1 -0.03 0.09 0.25 -0.03 -0.03 -0.24 0.05 -0.01 0.18 4 6 0.15 -0.06 0.20 0.01 0.00 -0.01 0.00 0.01 -0.07 5 1 0.35 -0.04 0.11 -0.07 -0.01 -0.03 -0.04 0.00 0.06 6 1 0.15 -0.17 0.23 0.11 0.05 0.01 0.03 0.09 -0.08 7 6 -0.15 0.06 -0.20 0.01 0.00 -0.01 0.00 -0.01 0.07 8 1 -0.35 0.04 -0.11 -0.07 -0.01 -0.03 0.04 0.00 -0.06 9 1 -0.15 0.17 -0.23 0.11 0.05 0.01 -0.03 -0.09 0.08 10 6 0.02 0.00 0.02 -0.02 -0.01 -0.05 -0.02 0.01 -0.09 11 1 0.03 0.00 0.21 0.06 -0.03 0.54 0.20 -0.01 0.55 12 6 0.03 0.02 -0.01 0.00 0.01 0.01 0.01 0.00 0.01 13 1 -0.02 0.00 0.26 0.02 0.00 0.34 0.10 -0.01 0.28 14 1 0.03 -0.09 -0.25 -0.03 -0.03 -0.24 -0.05 0.01 -0.18 15 6 -0.02 0.00 -0.02 -0.02 -0.01 -0.05 0.02 -0.01 0.09 16 1 -0.03 0.00 -0.21 0.06 -0.03 0.54 -0.20 0.01 -0.55 19 20 21 A A A Frequencies -- 1067.6272 1203.2153 1251.1638 Red. masses -- 1.3440 2.0948 1.4166 Frc consts -- 0.9026 1.7868 1.3065 IR Inten -- 9.5394 0.0000 0.6358 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 0.05 0.06 -0.01 0.04 0.03 -0.01 2 1 0.29 -0.04 0.00 -0.26 0.04 0.07 -0.14 0.02 0.02 3 1 -0.13 0.17 0.00 0.18 -0.21 -0.05 0.13 -0.14 0.00 4 6 -0.06 -0.04 0.02 0.02 0.15 0.02 0.03 0.07 0.03 5 1 0.27 0.00 0.13 0.24 0.17 -0.26 0.42 0.11 -0.03 6 1 -0.30 -0.06 -0.05 0.07 -0.15 0.11 -0.45 -0.11 -0.07 7 6 -0.06 -0.04 0.02 -0.02 -0.15 -0.02 0.03 0.07 0.03 8 1 0.27 0.00 0.13 -0.24 -0.17 0.26 0.42 0.11 -0.03 9 1 -0.30 -0.06 -0.05 -0.07 0.15 -0.11 -0.45 -0.11 -0.07 10 6 0.02 0.07 -0.04 0.06 0.13 -0.01 -0.06 -0.08 -0.02 11 1 0.40 0.07 0.09 0.29 0.13 -0.07 -0.07 -0.08 0.06 12 6 -0.01 -0.05 0.00 -0.05 -0.06 0.01 0.04 0.03 -0.01 13 1 0.29 -0.04 0.00 0.26 -0.04 -0.07 -0.14 0.02 0.02 14 1 -0.13 0.17 0.00 -0.18 0.21 0.05 0.13 -0.14 0.00 15 6 0.02 0.07 -0.04 -0.06 -0.13 0.01 -0.06 -0.08 -0.02 16 1 0.40 0.07 0.09 -0.29 -0.13 0.07 -0.07 -0.08 0.06 22 23 24 A A A Frequencies -- 1289.2666 1323.2652 1338.8381 Red. masses -- 1.2798 1.1080 1.2605 Frc consts -- 1.2533 1.1431 1.3312 IR Inten -- 6.2603 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.02 -0.03 -0.01 0.01 -0.07 -0.01 2 1 -0.06 0.02 0.04 0.14 -0.03 -0.04 0.25 -0.06 -0.07 3 1 0.05 -0.07 -0.07 0.04 -0.06 -0.01 -0.03 0.02 0.01 4 6 -0.08 0.00 -0.04 0.03 -0.02 -0.03 -0.01 0.04 0.02 5 1 0.45 0.06 0.14 0.35 0.01 0.15 -0.23 0.01 -0.14 6 1 0.44 0.03 0.12 -0.45 0.03 -0.20 0.18 -0.03 0.11 7 6 -0.08 0.00 -0.04 -0.03 0.02 0.03 0.01 -0.04 -0.02 8 1 0.45 0.06 0.14 -0.35 -0.01 -0.15 0.23 -0.01 0.14 9 1 0.44 0.03 0.12 0.45 -0.03 0.20 -0.18 0.03 -0.11 10 6 -0.02 -0.03 0.03 0.02 -0.01 0.01 -0.02 -0.06 0.00 11 1 0.18 -0.03 -0.07 0.27 -0.01 -0.10 0.53 -0.07 -0.13 12 6 0.01 0.03 0.00 -0.02 0.03 0.01 -0.01 0.07 0.01 13 1 -0.06 0.02 0.04 -0.14 0.03 0.04 -0.25 0.06 0.07 14 1 0.05 -0.07 -0.07 -0.04 0.06 0.01 0.03 -0.02 -0.01 15 6 -0.02 -0.03 0.03 -0.02 0.01 -0.01 0.02 0.06 0.00 16 1 0.18 -0.03 -0.07 -0.27 0.01 0.10 -0.53 0.07 0.13 25 26 27 A A A Frequencies -- 1342.7270 1384.4185 1473.6683 Red. masses -- 1.2416 1.4034 1.1809 Frc consts -- 1.3188 1.5848 1.5111 IR Inten -- 1.4005 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.01 2 1 -0.30 0.07 0.08 0.14 -0.01 -0.01 0.39 0.03 -0.11 3 1 -0.03 0.06 0.02 0.07 -0.11 -0.05 0.22 -0.40 -0.07 4 6 0.03 -0.02 0.01 -0.12 -0.03 -0.02 0.03 -0.01 0.01 5 1 -0.21 -0.05 -0.03 0.45 0.02 0.22 -0.09 -0.01 -0.19 6 1 -0.07 -0.01 -0.03 0.41 0.00 0.14 0.01 0.17 -0.05 7 6 0.03 -0.02 0.01 0.12 0.03 0.02 -0.03 0.01 -0.01 8 1 -0.21 -0.05 -0.03 -0.45 -0.02 -0.22 0.09 0.01 0.19 9 1 -0.07 -0.01 -0.03 -0.41 0.00 -0.14 -0.01 -0.17 0.05 10 6 0.01 -0.06 -0.01 0.01 -0.02 -0.02 0.07 -0.01 -0.02 11 1 0.55 -0.06 -0.15 0.00 -0.02 -0.01 -0.17 -0.01 0.06 12 6 -0.03 0.07 0.01 -0.01 0.01 0.01 0.01 -0.02 -0.01 13 1 -0.30 0.07 0.08 -0.14 0.01 0.01 -0.39 -0.03 0.11 14 1 -0.03 0.06 0.02 -0.07 0.11 0.05 -0.22 0.40 0.07 15 6 0.01 -0.06 -0.01 -0.01 0.02 0.02 -0.07 0.01 0.02 16 1 0.55 -0.06 -0.15 0.00 0.02 0.01 0.17 0.01 -0.06 28 29 30 A A A Frequencies -- 1476.1351 1509.4314 1523.9862 Red. masses -- 1.1823 1.1108 1.1071 Frc consts -- 1.5179 1.4911 1.5150 IR Inten -- 1.5162 0.0000 5.6339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 2 1 0.41 0.03 -0.11 -0.12 -0.01 0.02 0.08 0.01 -0.01 3 1 0.23 -0.42 -0.08 -0.06 0.12 0.03 0.04 -0.08 -0.02 4 6 0.03 -0.01 0.01 -0.03 -0.04 0.04 0.02 0.04 -0.05 5 1 -0.08 -0.02 -0.11 0.20 0.00 -0.44 -0.16 0.01 0.46 6 1 0.01 0.11 -0.04 0.02 0.47 -0.10 0.00 -0.48 0.11 7 6 0.03 -0.01 0.01 0.03 0.04 -0.04 0.02 0.04 -0.05 8 1 -0.08 -0.02 -0.11 -0.20 0.00 0.44 -0.16 0.01 0.46 9 1 0.01 0.11 -0.04 -0.02 -0.47 0.10 0.00 -0.48 0.11 10 6 -0.07 0.01 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 11 1 0.20 0.01 -0.06 0.05 0.00 0.00 0.02 0.00 0.02 12 6 -0.02 0.02 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 13 1 0.41 0.03 -0.11 0.12 0.01 -0.02 0.08 0.01 -0.01 14 1 0.23 -0.42 -0.08 0.06 -0.12 -0.03 0.04 -0.08 -0.02 15 6 -0.07 0.01 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 16 1 0.20 0.01 -0.06 -0.05 0.00 0.00 0.02 0.00 0.02 31 32 33 A A A Frequencies -- 1731.0991 1734.3293 3022.0867 Red. masses -- 4.4521 4.5014 1.0617 Frc consts -- 7.8606 7.9774 5.7133 IR Inten -- 0.0000 18.2011 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.12 -0.07 0.22 -0.12 -0.06 0.00 0.00 0.00 2 1 -0.31 -0.17 0.08 -0.30 -0.17 0.07 0.00 0.01 0.00 3 1 0.02 0.32 0.00 0.03 0.32 0.00 0.00 0.00 0.00 4 6 0.04 -0.01 -0.01 0.05 0.00 -0.01 0.01 0.01 -0.05 5 1 -0.11 -0.02 0.02 -0.13 -0.02 0.01 0.04 -0.32 -0.01 6 1 0.10 0.03 0.01 0.07 0.03 -0.01 -0.19 0.17 0.57 7 6 -0.04 0.01 0.01 0.05 0.00 -0.01 -0.01 -0.01 0.05 8 1 0.11 0.02 -0.02 -0.13 -0.02 0.01 -0.04 0.32 0.01 9 1 -0.10 -0.03 -0.01 0.07 0.03 -0.01 0.19 -0.17 -0.57 10 6 0.26 -0.10 -0.08 -0.27 0.10 0.08 0.00 0.00 0.00 11 1 -0.25 -0.13 0.06 0.26 0.13 -0.06 0.00 0.02 0.00 12 6 -0.22 0.12 0.07 0.22 -0.12 -0.06 0.00 0.00 0.00 13 1 0.31 0.17 -0.08 -0.30 -0.17 0.07 0.00 -0.01 0.00 14 1 -0.02 -0.32 0.00 0.03 0.32 0.00 0.00 0.00 0.00 15 6 -0.26 0.10 0.08 -0.27 0.10 0.08 0.00 0.00 0.00 16 1 0.25 0.13 -0.06 0.26 0.13 -0.06 0.00 -0.02 0.00 34 35 36 A A A Frequencies -- 3031.7007 3060.2698 3080.2837 Red. masses -- 1.0612 1.0984 1.1026 Frc consts -- 5.7468 6.0610 6.1641 IR Inten -- 53.7105 0.0000 35.7068 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 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 4 6 0.01 0.02 -0.04 -0.01 0.06 0.02 0.01 -0.06 -0.03 5 1 0.04 -0.38 -0.01 0.06 -0.62 0.00 -0.06 0.58 0.00 6 1 -0.17 0.16 0.54 0.09 -0.07 -0.29 -0.11 0.09 0.35 7 6 0.01 0.02 -0.04 0.01 -0.06 -0.02 0.01 -0.06 -0.03 8 1 0.04 -0.38 -0.01 -0.06 0.62 0.00 -0.06 0.58 0.00 9 1 -0.17 0.16 0.54 -0.09 0.07 0.29 -0.11 0.09 0.35 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 1 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 1 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.12 0.00 37 38 39 A A A Frequencies -- 3135.9146 3136.9963 3155.5484 Red. masses -- 1.0835 1.0834 1.0662 Frc consts -- 6.2776 6.2818 6.2552 IR Inten -- 0.0000 56.1802 14.6894 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.04 -0.03 -0.01 2 1 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.01 0.55 0.02 3 1 0.14 0.08 -0.03 0.14 0.08 -0.03 -0.34 -0.21 0.08 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 -0.04 0.00 0.01 -0.10 0.00 0.00 -0.01 0.00 6 1 0.01 -0.01 -0.03 0.02 -0.01 -0.05 0.01 0.00 -0.01 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.04 0.00 0.01 -0.10 0.00 0.00 -0.01 0.00 9 1 -0.01 0.01 0.03 0.02 -0.01 -0.05 0.01 0.00 -0.01 10 6 0.00 -0.06 0.00 0.00 0.06 0.00 -0.01 0.02 0.00 11 1 0.01 0.68 0.02 -0.01 -0.67 -0.02 0.00 -0.16 -0.01 12 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.04 -0.03 -0.01 13 1 0.00 0.10 0.00 0.00 -0.09 0.00 -0.01 0.55 0.02 14 1 -0.14 -0.08 0.03 0.14 0.08 -0.03 -0.34 -0.21 0.08 15 6 0.00 0.06 0.00 0.00 0.06 0.00 -0.01 0.02 0.00 16 1 -0.01 -0.67 -0.02 -0.01 -0.67 -0.02 0.00 -0.16 -0.01 40 41 42 A A A Frequencies -- 3155.8045 3234.0466 3234.0743 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2578 6.8740 6.8743 IR Inten -- 0.0000 0.0129 45.4459 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.01 0.04 0.06 -0.01 -0.04 -0.06 0.01 2 1 -0.01 0.55 0.02 0.02 -0.43 -0.02 -0.02 0.42 0.02 3 1 -0.34 -0.20 0.08 -0.48 -0.27 0.12 0.46 0.26 -0.11 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 6 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 9 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 11 1 0.00 0.17 0.01 0.00 0.07 0.00 0.00 0.08 0.00 12 6 -0.03 0.03 0.01 -0.04 -0.06 0.01 -0.04 -0.06 0.01 13 1 0.01 -0.55 -0.02 -0.02 0.42 0.02 -0.02 0.43 0.02 14 1 0.34 0.20 -0.08 0.47 0.26 -0.11 0.48 0.27 -0.12 15 6 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 16 1 0.00 -0.17 -0.01 0.00 -0.08 0.00 0.00 0.08 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 -- 111.338291350.455031370.93594 X 0.99998 -0.00360 -0.00547 Y 0.00351 0.99984 -0.01767 Z 0.00553 0.01765 0.99983 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.77793 0.06414 0.06318 Rotational constants (GHZ): 16.20953 1.33639 1.31643 Zero-point vibrational energy 374159.0 (Joules/Mol) 89.42615 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.29 116.07 173.92 318.41 501.08 (Kelvin) 568.60 663.98 901.15 964.15 1134.27 1349.98 1350.18 1352.43 1354.76 1441.72 1486.84 1490.45 1499.84 1536.08 1731.16 1800.14 1854.96 1903.88 1926.29 1931.88 1991.87 2120.28 2123.83 2171.73 2192.67 2490.66 2495.31 4348.10 4361.94 4403.04 4431.84 4511.88 4513.43 4540.12 4540.49 4653.07 4653.11 Zero-point correction= 0.142510 (Hartree/Particle) Thermal correction to Energy= 0.149858 Thermal correction to Enthalpy= 0.150802 Thermal correction to Gibbs Free Energy= 0.110926 Sum of electronic and zero-point Energies= -234.469198 Sum of electronic and thermal Energies= -234.461850 Sum of electronic and thermal Enthalpies= -234.460906 Sum of electronic and thermal Free Energies= -234.500781 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.037 25.459 83.926 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.824 Vibrational 92.260 19.497 17.972 Vibration 1 0.599 1.966 4.047 Vibration 2 0.600 1.962 3.874 Vibration 3 0.609 1.932 3.086 Vibration 4 0.648 1.809 1.948 Vibration 5 0.726 1.579 1.174 Vibration 6 0.762 1.480 0.980 Vibration 7 0.819 1.335 0.762 Q Log10(Q) Ln(Q) Total Bot 0.949946D-51 -51.022301 -117.483189 Total V=0 0.336861D+15 14.527450 33.450691 Vib (Bot) 0.199979D-63 -63.699016 -146.672404 Vib (Bot) 1 0.279033D+01 0.445656 1.026160 Vib (Bot) 2 0.255258D+01 0.406979 0.937105 Vib (Bot) 3 0.169026D+01 0.227953 0.524881 Vib (Bot) 4 0.893300D+00 -0.049003 -0.112833 Vib (Bot) 5 0.530354D+00 -0.275434 -0.634210 Vib (Bot) 6 0.452591D+00 -0.344294 -0.792766 Vib (Bot) 7 0.368109D+00 -0.434023 -0.999376 Vib (V=0) 0.709146D+02 1.850736 4.261476 Vib (V=0) 1 0.333477D+01 0.523067 1.204405 Vib (V=0) 2 0.310109D+01 0.491514 1.131753 Vib (V=0) 3 0.226266D+01 0.354619 0.816541 Vib (V=0) 4 0.152371D+01 0.182903 0.421149 Vib (V=0) 5 0.122889D+01 0.089512 0.206109 Vib (V=0) 6 0.117442D+01 0.069822 0.160772 Vib (V=0) 7 0.112089D+01 0.049563 0.114123 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162524D+06 5.210917 11.998581 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012836 0.000011886 -0.000042708 2 1 -0.000009901 0.000010263 0.000001582 3 1 -0.000024412 0.000003838 -0.000005417 4 6 0.000055781 0.000083350 -0.000099952 5 1 0.000000229 -0.000013447 0.000043037 6 1 -0.000012004 0.000014949 0.000008569 7 6 -0.000055843 -0.000083426 0.000100134 8 1 -0.000000203 0.000013483 -0.000043041 9 1 0.000012003 -0.000014934 -0.000008563 10 6 0.000067283 0.000042682 -0.000054306 11 1 -0.000037197 0.000000919 -0.000014446 12 6 -0.000013099 -0.000011802 0.000042694 13 1 0.000010017 -0.000010281 -0.000001553 14 1 0.000024531 -0.000003935 0.000005473 15 6 -0.000067247 -0.000042575 0.000053968 16 1 0.000037223 -0.000000969 0.000014530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100134 RMS 0.000038946 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000013( 1) 0.000012( 17) -0.000043( 33) 2 H -0.000010( 2) 0.000010( 18) 0.000002( 34) 3 H -0.000024( 3) 0.000004( 19) -0.000005( 35) 4 C 0.000056( 4) 0.000083( 20) -0.000100( 36) 5 H 0.000000( 5) -0.000013( 21) 0.000043( 37) 6 H -0.000012( 6) 0.000015( 22) 0.000009( 38) 7 C -0.000056( 7) -0.000083( 23) 0.000100( 39) 8 H 0.000000( 8) 0.000013( 24) -0.000043( 40) 9 H 0.000012( 9) -0.000015( 25) -0.000009( 41) 10 C 0.000067( 10) 0.000043( 26) -0.000054( 42) 11 H -0.000037( 11) 0.000001( 27) -0.000014( 43) 12 C -0.000013( 12) -0.000012( 28) 0.000043( 44) 13 H 0.000010( 13) -0.000010( 29) -0.000002( 45) 14 H 0.000025( 14) -0.000004( 30) 0.000005( 46) 15 C -0.000067( 15) -0.000043( 31) 0.000054( 47) 16 H 0.000037( 16) -0.000001( 32) 0.000015( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000100134 RMS 0.000038946 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 --- 0.00054 0.00068 0.00134 0.00354 0.01118 Eigenvalues --- 0.01254 0.01447 0.02859 0.03000 0.03447 Eigenvalues --- 0.04584 0.04837 0.06028 0.06194 0.06678 Eigenvalues --- 0.07618 0.08237 0.08785 0.08843 0.11703 Eigenvalues --- 0.13052 0.14215 0.15255 0.17100 0.17234 Eigenvalues --- 0.20251 0.21387 0.24100 0.30981 0.43226 Eigenvalues --- 0.50946 0.58362 0.58565 0.69736 0.74546 Eigenvalues --- 0.81658 0.82381 0.84123 0.95219 0.96792 Eigenvalues --- 1.48134 1.48153 Angle between quadratic step and forces= 75.42 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 -0.000044 0.000057 -0.000044 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.66216 0.00001 0.00000 -0.00517 -0.00512 -5.66728 Y1 0.38947 0.00001 0.00000 0.00029 0.00078 0.39025 Z1 0.28280 -0.00004 0.00000 -0.00411 -0.00378 0.27902 X2 -5.72814 -0.00001 0.00000 -0.00948 -0.00924 -5.73738 Y2 2.44320 0.00001 0.00000 0.00058 0.00108 2.44428 Z2 0.37768 0.00000 0.00000 -0.01299 -0.01267 0.36501 X3 -7.40814 -0.00002 0.00000 -0.00448 -0.00449 -7.41264 Y3 -0.60369 0.00000 0.00000 -0.00113 -0.00048 -0.60417 Z3 0.71088 -0.00001 0.00000 -0.00430 -0.00388 0.70699 X4 -1.05594 0.00006 0.00000 -0.00255 -0.00257 -1.05851 Y4 0.38497 0.00008 0.00000 0.00418 0.00427 0.38924 Z4 -0.93632 -0.00010 0.00000 0.00474 0.00480 -0.93152 X5 -1.26907 0.00000 0.00000 -0.00264 -0.00247 -1.27154 Y5 2.44887 -0.00001 0.00000 0.00411 0.00423 2.45310 Z5 -0.93499 0.00004 0.00000 0.01440 0.01447 -0.92051 X6 -0.45132 -0.00001 0.00000 -0.00846 -0.00864 -0.45995 Y6 -0.15014 0.00001 0.00000 0.01232 0.01236 -0.13778 Z6 -2.85115 0.00001 0.00000 0.00056 0.00058 -2.85057 X7 1.05595 -0.00006 0.00000 0.00255 0.00256 1.05851 Y7 -0.38498 -0.00008 0.00000 -0.00416 -0.00426 -0.38924 Z7 0.93632 0.00010 0.00000 -0.00474 -0.00480 0.93152 X8 1.26908 0.00000 0.00000 0.00263 0.00246 1.27154 Y8 -2.44889 0.00001 0.00000 -0.00410 -0.00421 -2.45310 Z8 0.93498 -0.00004 0.00000 -0.01440 -0.01447 0.92051 X9 0.45131 0.00001 0.00000 0.00847 0.00864 0.45995 Y9 0.15012 -0.00001 0.00000 -0.01230 -0.01234 0.13778 Z9 2.85116 -0.00001 0.00000 -0.00056 -0.00059 2.85057 X10 3.55065 0.00007 0.00000 0.00123 0.00132 3.55198 Y10 0.83830 0.00004 0.00000 -0.00173 -0.00204 0.83625 Z10 0.33726 -0.00005 0.00000 -0.00652 -0.00672 0.33054 X11 3.57673 -0.00004 0.00000 -0.00356 -0.00328 3.57345 Y11 2.90035 0.00000 0.00000 -0.00138 -0.00169 2.89867 Z11 0.40465 -0.00001 0.00000 -0.01520 -0.01540 0.38925 X12 5.66216 -0.00001 0.00000 0.00517 0.00512 5.66728 Y12 -0.38945 -0.00001 0.00000 -0.00030 -0.00080 -0.39025 Z12 -0.28281 0.00004 0.00000 0.00411 0.00379 -0.27902 X13 5.72815 0.00001 0.00000 0.00947 0.00924 5.73738 Y13 -2.44318 -0.00001 0.00000 -0.00060 -0.00110 -2.44428 Z13 -0.37771 0.00000 0.00000 0.01302 0.01270 -0.36501 X14 7.40814 0.00002 0.00000 0.00449 0.00450 7.41264 Y14 0.60372 0.00000 0.00000 0.00110 0.00045 0.60417 Z14 -0.71088 0.00001 0.00000 0.00431 0.00389 -0.70699 X15 -3.55066 -0.00007 0.00000 -0.00123 -0.00132 -3.55198 Y15 -0.83830 -0.00004 0.00000 0.00173 0.00204 -0.83625 Z15 -0.33725 0.00005 0.00000 0.00651 0.00671 -0.33054 X16 -3.57674 0.00004 0.00000 0.00357 0.00329 -3.57345 Y16 -2.90035 0.00000 0.00000 0.00138 0.00169 -2.89866 Z16 -0.40463 0.00001 0.00000 0.01517 0.01537 -0.38926 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.015399 0.001800 NO RMS Displacement 0.006874 0.001200 NO Predicted change in Energy=-1.615291D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C6H10|PCUSER|20-Mar-2011|0||# freq r b3lyp/6-31g(d) geom=connectivity||react anti_optimisationanti2(DFT631G )freq||0,1|C,-2.99628487,0.20609624,0.14965383|H,-3.03120075,1.2928831 8,0.19985867|H,-3.9202206,-0.3194595,0.37617999|C,-0.55878175,0.203716 74,-0.49547852|H,-0.67156208,1.29588803,-0.49477303|H,-0.23882646,-0.0 7945122,-1.50876622|C,0.5587829,-0.20372363,0.49547904|H,0.67156673,-1 .29589461,0.49476939|H,0.23882507,0.07943918,1.50876737|C,1.8789246,0. 44360724,0.17846918|H,1.89272366,1.53480117,0.21413307|C,2.99628516,-0 .20608931,-0.14965837|H,3.03120423,-1.29287558,-0.1998744|H,3.92021721 ,0.31947305,-0.37618376|C,-1.87892573,-0.44360762,-0.17846383|H,-1.892 72889,-1.53480169,-0.21411917||Version=IA32W-G03RevE.01|State=1-A|HF=- 234.6117074|RMSD=2.690e-009|RMSF=3.895e-005|ZeroPoint=0.1425096|Therma l=0.1498576|Dipole=-0.0000008,-0.0000004,-0.0000012|DipoleDeriv=-0.143 0928,0.0604576,-0.0657228,0.0216842,0.1047495,-0.0095036,-0.0461206,0. 0017937,-0.2822792,0.0478492,-0.0340438,0.0217267,0.0135745,-0.114329, -0.010728,0.018989,-0.0006431,0.1202844,-0.0920277,-0.0496631,0.052117 5,-0.0721145,0.0055728,0.0154398,0.0751642,0.006917,0.1282083,0.016889 6,-0.0087109,0.0145075,-0.0707305,0.1197296,0.0142396,0.0679083,0.0210 61,0.1738521,-0.0006283,0.0209896,-0.0142029,-0.0027041,-0.1550556,0.0 276407,-0.0117627,-0.0095463,0.0322572,-0.0416934,0.0147498,0.0661385, -0.0227357,0.0412205,-0.045092,0.0427971,-0.0294491,-0.1304373,0.01688 69,-0.0087107,0.0145072,-0.0707303,0.1197307,0.0142389,0.0679056,0.021 0603,0.1738524,-0.0006288,0.02099,-0.0142029,-0.0027036,-0.1550558,0.0 276402,-0.0117629,-0.0095472,0.0322573,-0.0416923,0.0147489,0.0661389, 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File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 20 16:30:27 2011.