Entering Link 1 = C:\G09W\l1.exe PID= 2684. 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 27-Nov-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\ecm10\Desktop\3rd year BEARPARK complabs\anti hexadiene fr eq 6-31G ------------------------------------ # freq b3lyp/6-31g geom=connectivity ------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=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=1/1,2,10; 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; ---------------------------- anti hexadiene freq Ci 6-31G ---------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.56351 0.21388 -0.49111 C 0.56351 -0.21388 0.4911 C 1.88409 0.44305 0.18096 C 3.00815 -0.20299 -0.15076 C -3.00814 0.20299 0.15078 C -1.88409 -0.44305 -0.18096 H -0.6755 1.30644 -0.46583 H 0.24492 0.04797 1.51119 H 1.89045 1.53371 0.2281 H 3.93158 0.32446 -0.3707 H -3.93158 -0.32447 0.37071 H -1.89046 -1.53371 -0.22813 H -3.04704 1.28843 0.21117 H 3.04704 -1.28843 -0.21115 H -0.24492 -0.04797 -1.5112 H 0.6755 -1.30644 0.46583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.563509 0.213881 -0.491107 2 6 0 0.563507 -0.213881 0.491100 3 6 0 1.884091 0.443053 0.180955 4 6 0 3.008148 -0.202994 -0.150764 5 6 0 -3.008145 0.202993 0.150777 6 6 0 -1.884092 -0.443053 -0.180960 7 1 0 -0.675498 1.306441 -0.465833 8 1 0 0.244922 0.047969 1.511194 9 1 0 1.890454 1.533706 0.228101 10 1 0 3.931584 0.324464 -0.370704 11 1 0 -3.931582 -0.324465 0.370712 12 1 0 -1.890460 -1.533705 -0.228127 13 1 0 -3.047035 1.288425 0.211172 14 1 0 3.047041 -1.288427 -0.211145 15 1 0 -0.244924 -0.047968 -1.511201 16 1 0 0.675497 -1.306441 0.465827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554952 0.000000 3 C 2.548516 1.507214 0.000000 4 C 3.611973 2.527524 1.338252 0.000000 5 C 2.527524 3.611966 4.898215 6.037511 0.000000 6 C 1.507214 2.548514 3.887849 4.898219 1.338253 7 H 1.098575 2.182254 2.777637 3.993358 2.653120 8 H 2.165709 1.100297 2.147674 3.234270 3.529478 9 H 2.877696 2.209981 1.091690 2.099739 5.076716 10 H 4.498065 3.518020 2.123822 1.085965 6.960355 11 H 3.518020 4.498060 5.869169 6.960355 1.085965 12 H 2.209981 2.877703 4.280439 5.076725 2.099740 13 H 2.795665 3.920625 5.003156 6.246645 1.087806 14 H 3.920635 2.795664 2.122314 1.087807 6.246647 15 H 1.100297 2.165709 2.763548 3.529490 3.234276 16 H 2.182255 1.098575 2.145363 2.653119 3.993353 6 7 8 9 10 6 C 0.000000 7 H 2.145363 0.000000 8 H 2.763546 2.517848 0.000000 9 H 4.280433 2.667827 2.561546 0.000000 10 H 5.869171 4.711532 4.148429 2.446844 0.000000 11 H 2.123822 3.736542 4.345410 6.113039 7.924657 12 H 1.091690 3.098236 3.175970 4.890037 6.113045 13 H 2.122315 2.466343 3.750436 4.943607 7.068870 14 H 5.003163 4.544833 3.550250 3.081406 1.846427 15 H 2.147674 1.764260 3.063336 3.175957 4.345418 16 H 2.777637 3.085503 1.764260 3.098236 3.736541 11 12 13 14 15 11 H 0.000000 12 H 2.446845 0.000000 13 H 1.846426 3.081407 0.000000 14 H 7.068873 4.943619 6.629953 0.000000 15 H 4.148433 2.561539 3.550259 3.750456 0.000000 16 H 4.711528 2.667837 4.544824 2.466341 2.517850 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 0.563509 0.213881 0.491107 2 6 0 -0.563507 -0.213881 -0.491100 3 6 0 -1.884091 0.443053 -0.180955 4 6 0 -3.008148 -0.202994 0.150764 5 6 0 3.008145 0.202993 -0.150777 6 6 0 1.884092 -0.443053 0.180960 7 1 0 0.675498 1.306441 0.465833 8 1 0 -0.244922 0.047969 -1.511194 9 1 0 -1.890454 1.533706 -0.228101 10 1 0 -3.931584 0.324464 0.370704 11 1 0 3.931582 -0.324465 -0.370712 12 1 0 1.890460 -1.533705 0.228127 13 1 0 3.047035 1.288425 -0.211172 14 1 0 -3.047041 -1.288427 0.211145 15 1 0 0.244924 -0.047968 1.511201 16 1 0 -0.675497 -1.306441 -0.465827 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2190908 1.3273536 1.3070381 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9975366954 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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= 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. Petite list used in FoFCou. 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) 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. Keep R1 ints in memory in canonical form, NReq=4914746. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559704234 A.U. after 13 cycles Convg = 0.2230D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 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=4656140. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.69D+01 5.80D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.53D+00 5.58D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-02 4.12D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.03D-05 1.19D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-08 3.07D-05. 17 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.45D-12 4.86D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-15 8.85D-09. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 62.37 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. ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18546 -10.18544 -10.18323 -10.18312 -10.17255 Alpha occ. eigenvalues -- -10.17255 -0.81137 -0.77188 -0.71271 -0.63348 Alpha occ. eigenvalues -- -0.55829 -0.54957 -0.47721 -0.46111 -0.44232 Alpha occ. eigenvalues -- -0.40362 -0.40282 -0.38155 -0.35142 -0.33860 Alpha occ. eigenvalues -- -0.33001 -0.26066 -0.24745 Alpha virt. eigenvalues -- 0.01852 0.02598 0.10949 0.11310 0.12772 Alpha virt. eigenvalues -- 0.14644 0.15077 0.15754 0.18696 0.18724 Alpha virt. eigenvalues -- 0.19158 0.20511 0.24130 0.29709 0.31282 Alpha virt. eigenvalues -- 0.37512 0.37802 0.51111 0.53619 0.54641 Alpha virt. eigenvalues -- 0.55112 0.56903 0.59163 0.62539 0.62968 Alpha virt. eigenvalues -- 0.66085 0.67255 0.70883 0.71130 0.71901 Alpha virt. eigenvalues -- 0.76221 0.79260 0.81432 0.85461 0.87026 Alpha virt. eigenvalues -- 0.90300 0.90666 0.94140 0.95225 0.96389 Alpha virt. eigenvalues -- 0.96972 0.99070 1.00335 1.03511 1.14082 Alpha virt. eigenvalues -- 1.22045 1.23467 1.36523 1.37194 1.41496 Alpha virt. eigenvalues -- 1.61963 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.139054 0.303391 -0.043402 -0.001165 -0.038249 0.346908 2 C 0.303391 5.139055 0.346908 -0.038249 -0.001165 -0.043402 3 C -0.043402 0.346908 4.860359 0.648054 -0.000072 0.004858 4 C -0.001165 -0.038249 0.648054 4.999690 0.000000 -0.000072 5 C -0.038249 -0.001165 -0.000072 0.000000 4.999690 0.648054 6 C 0.346908 -0.043402 0.004858 -0.000072 0.648054 4.860358 7 H 0.374513 -0.041865 -0.001584 0.000086 -0.005182 -0.044670 8 H -0.046760 0.366597 -0.036529 0.000858 0.001684 0.000636 9 H -0.002136 -0.053844 0.370674 -0.045465 0.000001 0.000060 10 H -0.000107 0.004762 -0.026332 0.365962 0.000000 0.000002 11 H 0.004762 -0.000107 0.000002 0.000000 0.365962 -0.026332 12 H -0.053844 -0.002136 0.000060 0.000001 -0.045465 0.370674 13 H -0.011376 0.000190 -0.000004 0.000000 0.374877 -0.040192 14 H 0.000190 -0.011376 -0.040192 0.374877 0.000000 -0.000004 15 H 0.366597 -0.046760 0.000636 0.001684 0.000858 -0.036529 16 H -0.041865 0.374513 -0.044670 -0.005182 0.000086 -0.001584 7 8 9 10 11 12 1 C 0.374513 -0.046760 -0.002136 -0.000107 0.004762 -0.053844 2 C -0.041865 0.366597 -0.053844 0.004762 -0.000107 -0.002136 3 C -0.001584 -0.036529 0.370674 -0.026332 0.000002 0.000060 4 C 0.000086 0.000858 -0.045465 0.365962 0.000000 0.000001 5 C -0.005182 0.001684 0.000001 0.000000 0.365962 -0.045465 6 C -0.044670 0.000636 0.000060 0.000002 -0.026332 0.370674 7 H 0.608879 -0.004793 0.003889 0.000008 0.000114 0.005020 8 H -0.004793 0.606987 -0.002140 -0.000208 -0.000053 -0.000237 9 H 0.003889 -0.002140 0.608984 -0.007376 0.000000 0.000004 10 H 0.000008 -0.000208 -0.007376 0.581264 0.000000 0.000000 11 H 0.000114 -0.000053 0.000000 0.000000 0.581264 -0.007376 12 H 0.005020 -0.000237 0.000004 0.000000 -0.007376 0.608983 13 H 0.006153 0.000071 -0.000001 0.000000 -0.041573 0.005558 14 H 0.000016 0.000182 0.005558 -0.041573 0.000000 -0.000001 15 H -0.036574 0.006210 -0.000237 -0.000053 -0.000208 -0.002140 16 H 0.005279 -0.036574 0.005020 0.000114 0.000008 0.003889 13 14 15 16 1 C -0.011376 0.000190 0.366597 -0.041865 2 C 0.000190 -0.011376 -0.046760 0.374513 3 C -0.000004 -0.040192 0.000636 -0.044670 4 C 0.000000 0.374877 0.001684 -0.005182 5 C 0.374877 0.000000 0.000858 0.000086 6 C -0.040192 -0.000004 -0.036529 -0.001584 7 H 0.006153 0.000016 -0.036574 0.005279 8 H 0.000071 0.000182 0.006210 -0.036574 9 H -0.000001 0.005558 -0.000237 0.005020 10 H 0.000000 -0.041573 -0.000053 0.000114 11 H -0.041573 0.000000 -0.000208 0.000008 12 H 0.005558 -0.000001 -0.002140 0.003889 13 H 0.585067 0.000000 0.000182 0.000016 14 H 0.000000 0.585067 0.000071 0.006153 15 H 0.000182 0.000071 0.606988 -0.004793 16 H 0.000016 0.006153 -0.004793 0.608879 Mulliken atomic charges: 1 1 C -0.296511 2 C -0.296510 3 C -0.038766 4 C -0.301079 5 C -0.301078 6 C -0.038766 7 H 0.130710 8 H 0.144069 9 H 0.117007 10 H 0.123536 11 H 0.123536 12 H 0.117007 13 H 0.121033 14 H 0.121033 15 H 0.144069 16 H 0.130710 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021732 2 C -0.021731 3 C 0.078241 4 C -0.056510 5 C -0.056509 6 C 0.078241 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.085206 2 C 0.085206 3 C 0.064208 4 C -0.121389 5 C -0.121389 6 C 0.064208 7 H -0.032697 8 H -0.034398 9 H -0.006307 10 H 0.019638 11 H 0.019639 12 H -0.006306 13 H 0.025737 14 H 0.025737 15 H -0.034397 16 H -0.032697 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018112 2 C 0.018112 3 C 0.057902 4 C -0.076014 5 C -0.076013 6 C 0.057902 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): = 931.1679 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= -38.5769 YY= -35.9992 ZZ= -40.7613 XY= -0.1847 XZ= -1.1444 YZ= -0.4136 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1311 YY= 2.4466 ZZ= -2.3155 XY= -0.1847 XZ= -1.1444 YZ= -0.4136 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= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1048.5127 YYYY= -100.9601 ZZZZ= -84.2807 XXXY= -7.5765 XXXZ= -27.8978 YYYX= 1.1467 YYYZ= -1.0125 ZZZX= 0.2652 ZZZY= -0.8132 XXYY= -188.7633 XXZZ= -218.0686 YYZZ= -33.5364 XXYZ= -0.3854 YYXZ= -0.4922 ZZXY= -0.0234 N-N= 2.109975366954D+02 E-N=-9.647345807877D+02 KE= 2.331488987182D+02 Exact polarizability: 92.208 8.317 58.269 -10.562 -2.841 36.646 Approx polarizability: 115.979 19.811 84.805 -18.512 -7.273 49.459 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 --- -9.3945 0.0009 0.0009 0.0009 3.6488 13.2399 Low frequencies --- 71.8892 79.9222 116.8511 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 -- 71.8892 79.9222 116.8450 Red. masses -- 2.7288 2.6324 2.4454 Frc consts -- 0.0083 0.0099 0.0197 IR Inten -- 0.0222 0.1085 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.13 0.01 0.18 -0.06 -0.06 -0.08 0.11 2 6 0.03 0.00 0.13 0.01 0.18 -0.06 0.06 0.08 -0.11 3 6 0.03 0.00 0.10 -0.05 0.00 0.06 0.03 0.03 -0.13 4 6 -0.06 -0.01 -0.22 0.04 -0.18 0.00 0.12 -0.01 0.10 5 6 -0.06 -0.01 -0.22 0.04 -0.18 0.00 -0.12 0.01 -0.10 6 6 0.03 0.00 0.10 -0.05 0.00 0.06 -0.03 -0.03 0.13 7 1 0.03 0.00 0.12 0.12 0.17 -0.15 -0.06 -0.08 0.30 8 1 0.05 0.01 0.14 -0.05 0.30 -0.04 0.18 0.25 -0.02 9 1 0.09 0.01 0.31 -0.18 0.01 0.19 -0.06 0.02 -0.29 10 1 -0.07 -0.01 -0.26 -0.02 -0.32 0.10 0.10 -0.06 0.12 11 1 -0.07 -0.01 -0.26 -0.02 -0.32 0.10 -0.10 0.06 -0.12 12 1 0.09 0.01 0.31 -0.18 0.01 0.19 0.06 -0.02 0.29 13 1 -0.12 -0.02 -0.44 0.17 -0.19 -0.13 -0.23 0.01 -0.27 14 1 -0.12 -0.02 -0.44 0.17 -0.19 -0.13 0.23 -0.01 0.27 15 1 0.05 0.01 0.14 -0.05 0.30 -0.04 -0.18 -0.25 0.02 16 1 0.03 0.00 0.12 0.12 0.17 -0.15 0.06 0.08 -0.30 4 5 6 A A A Frequencies -- 224.3340 354.9070 402.5814 Red. masses -- 1.7810 2.5505 1.9797 Frc consts -- 0.0528 0.1893 0.1890 IR Inten -- 0.1766 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.13 -0.07 0.08 0.00 0.06 -0.04 -0.08 2 6 0.02 0.05 0.13 0.07 -0.08 0.00 -0.06 0.04 0.08 3 6 -0.04 0.01 -0.10 0.17 0.00 0.04 -0.03 0.15 0.01 4 6 0.01 -0.05 -0.03 0.17 0.00 -0.02 0.08 -0.05 -0.03 5 6 0.01 -0.05 -0.03 -0.17 0.00 0.02 -0.08 0.05 0.03 6 6 -0.04 0.01 -0.10 -0.17 0.00 -0.04 0.03 -0.15 -0.01 7 1 0.03 0.05 0.20 -0.06 0.08 -0.16 0.23 -0.06 -0.23 8 1 0.10 -0.04 0.13 0.11 -0.22 -0.02 -0.09 -0.17 0.01 9 1 -0.17 0.00 -0.41 0.30 0.01 0.28 -0.12 0.14 -0.10 10 1 -0.08 -0.12 -0.26 0.21 0.00 0.18 -0.08 -0.30 -0.13 11 1 -0.08 -0.12 -0.26 -0.21 0.00 -0.18 0.08 0.30 0.13 12 1 -0.17 0.00 -0.41 -0.30 -0.01 -0.28 0.12 -0.14 0.10 13 1 0.17 -0.04 0.27 -0.12 0.01 0.27 -0.38 0.06 -0.02 14 1 0.17 -0.04 0.27 0.12 -0.01 -0.27 0.38 -0.06 0.02 15 1 0.10 -0.04 0.13 -0.11 0.22 0.02 0.09 0.17 -0.01 16 1 0.03 0.05 0.20 0.06 -0.08 0.16 -0.23 0.06 0.23 7 8 9 A A A Frequencies -- 471.3790 632.8291 680.0048 Red. masses -- 1.9500 1.5447 1.4720 Frc consts -- 0.2553 0.3645 0.4010 IR Inten -- 2.6654 0.0000 25.0382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.06 0.01 -0.03 -0.01 -0.04 0.03 0.03 0.05 2 6 -0.10 -0.06 0.01 0.03 0.01 0.04 0.03 0.03 0.05 3 6 0.00 0.13 0.00 0.08 -0.04 0.11 -0.04 -0.02 -0.12 4 6 0.10 -0.03 -0.02 0.03 0.01 -0.03 -0.01 -0.01 0.02 5 6 0.10 -0.03 -0.02 -0.03 -0.01 0.03 -0.01 -0.01 0.02 6 6 0.00 0.13 0.00 -0.08 0.04 -0.11 -0.04 -0.02 -0.12 7 1 -0.29 -0.04 0.19 -0.11 0.00 0.11 0.06 0.03 0.19 8 1 -0.06 -0.28 -0.03 -0.08 0.19 0.05 0.17 -0.12 0.05 9 1 0.03 0.13 0.09 0.03 -0.05 -0.22 0.01 -0.01 0.20 10 1 0.01 -0.25 0.12 -0.05 0.06 -0.50 0.13 0.06 0.48 11 1 0.01 -0.25 0.12 0.05 -0.06 0.50 0.13 0.06 0.48 12 1 0.03 0.13 0.09 -0.03 0.05 0.22 0.01 -0.01 0.20 13 1 0.33 -0.05 -0.18 -0.05 -0.03 -0.31 -0.14 -0.02 -0.28 14 1 0.33 -0.05 -0.18 0.05 0.03 0.31 -0.14 -0.02 -0.28 15 1 -0.06 -0.28 -0.03 0.08 -0.19 -0.05 0.17 -0.12 0.05 16 1 -0.29 -0.04 0.19 0.11 0.00 -0.11 0.06 0.03 0.19 10 11 12 A A A Frequencies -- 806.6493 946.8742 956.1522 Red. masses -- 1.2214 2.3223 1.5481 Frc consts -- 0.4683 1.2267 0.8339 IR Inten -- 4.9982 0.4899 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.06 0.16 -0.08 -0.04 -0.01 0.11 0.07 2 6 -0.04 -0.05 0.06 0.16 -0.08 -0.04 0.01 -0.11 -0.07 3 6 0.00 0.01 -0.04 -0.07 0.08 0.02 -0.02 0.03 0.03 4 6 0.02 0.01 0.00 -0.11 0.04 0.03 -0.05 0.05 0.03 5 6 0.02 0.01 0.00 -0.11 0.04 0.03 0.05 -0.05 -0.03 6 6 0.00 0.01 -0.04 -0.07 0.08 0.02 0.02 -0.03 -0.03 7 1 -0.05 -0.06 -0.45 0.17 -0.08 -0.06 -0.18 0.13 0.18 8 1 0.16 0.41 0.23 0.19 -0.07 -0.04 0.00 0.07 -0.02 9 1 0.09 0.01 0.00 0.04 0.08 -0.01 0.22 0.03 -0.06 10 1 0.01 -0.05 0.11 -0.34 -0.38 0.10 -0.29 -0.34 -0.05 11 1 0.01 -0.05 0.11 -0.34 -0.38 0.10 0.29 0.34 0.05 12 1 0.09 0.01 0.00 0.04 0.08 -0.01 -0.22 -0.03 0.06 13 1 0.10 0.01 -0.05 0.29 0.01 -0.05 -0.35 -0.02 0.11 14 1 0.10 0.01 -0.05 0.29 0.01 -0.05 0.35 0.02 -0.11 15 1 0.16 0.41 0.23 0.19 -0.07 -0.04 0.00 -0.07 0.02 16 1 -0.05 -0.06 -0.45 0.17 -0.08 -0.06 0.18 -0.13 -0.18 13 14 15 A A A Frequencies -- 975.1393 977.2087 1016.4828 Red. masses -- 1.3189 1.3377 1.8245 Frc consts -- 0.7389 0.7527 1.1107 IR Inten -- 0.0000 103.5896 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.00 0.00 0.00 0.16 0.03 -0.05 2 6 -0.01 -0.01 0.02 0.00 0.00 0.00 -0.16 -0.03 0.05 3 6 0.01 0.00 0.02 -0.01 0.00 -0.03 0.03 -0.04 -0.04 4 6 -0.03 0.00 -0.11 0.03 0.01 0.11 0.06 0.01 0.00 5 6 0.03 0.00 0.11 0.03 0.01 0.11 -0.06 -0.01 0.00 6 6 -0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.03 0.04 0.04 7 1 -0.04 0.02 0.05 0.00 0.00 -0.01 0.04 0.05 0.21 8 1 -0.06 0.06 0.02 0.02 0.01 0.01 -0.36 0.28 0.06 9 1 0.06 0.00 0.01 -0.01 0.00 -0.04 0.12 -0.06 -0.27 10 1 0.10 -0.02 0.47 -0.12 -0.03 -0.44 0.12 0.05 0.12 11 1 -0.10 0.02 -0.47 -0.12 -0.03 -0.44 -0.12 -0.05 -0.12 12 1 -0.06 0.00 -0.01 -0.01 0.00 -0.04 -0.12 0.06 0.27 13 1 -0.18 -0.03 -0.46 -0.13 -0.02 -0.51 0.01 0.00 0.28 14 1 0.18 0.03 0.46 -0.13 -0.02 -0.51 -0.01 0.00 -0.28 15 1 0.06 -0.06 -0.02 0.02 0.01 0.01 0.36 -0.28 -0.06 16 1 0.04 -0.02 -0.05 0.00 0.00 -0.01 -0.04 -0.05 -0.21 16 17 18 A A A Frequencies -- 1035.7040 1047.1273 1056.7244 Red. masses -- 2.3769 1.1056 1.4081 Frc consts -- 1.5022 0.7142 0.9264 IR Inten -- 0.0000 19.7104 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.05 0.20 0.01 0.00 0.00 0.02 0.00 -0.08 2 6 -0.14 -0.05 -0.20 0.01 0.00 0.00 -0.02 0.00 0.08 3 6 0.02 0.00 0.02 -0.02 0.01 -0.06 -0.02 -0.02 -0.10 4 6 0.03 -0.03 -0.02 0.00 -0.01 0.02 0.01 0.01 0.02 5 6 -0.03 0.03 0.02 0.00 -0.01 0.02 -0.01 -0.01 -0.02 6 6 -0.02 0.00 -0.02 -0.02 0.01 -0.06 0.02 0.02 0.10 7 1 0.33 0.03 0.04 -0.06 0.01 -0.03 -0.04 0.00 0.08 8 1 -0.08 -0.20 -0.21 0.10 -0.04 0.01 -0.07 0.12 0.08 9 1 0.00 0.00 0.24 0.08 0.03 0.55 0.22 0.01 0.55 10 1 0.05 0.12 -0.26 -0.05 0.02 -0.27 -0.06 -0.02 -0.21 11 1 -0.05 -0.12 0.26 -0.05 0.02 -0.27 0.06 0.02 0.21 12 1 0.00 0.00 -0.24 0.08 0.03 0.55 -0.22 -0.01 -0.55 13 1 0.06 0.00 -0.30 0.02 0.01 0.30 -0.10 -0.02 -0.20 14 1 -0.06 0.00 0.30 0.02 0.01 0.30 0.10 0.02 0.20 15 1 0.08 0.20 0.21 0.10 -0.04 0.01 0.07 -0.12 -0.08 16 1 -0.33 -0.03 -0.04 -0.06 0.01 -0.03 0.04 0.00 -0.08 19 20 21 A A A Frequencies -- 1088.1376 1221.3161 1264.6546 Red. masses -- 1.3315 2.1164 1.4091 Frc consts -- 0.9289 1.8600 1.3278 IR Inten -- 9.9131 0.0000 1.2336 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.02 -0.02 0.15 -0.03 0.03 -0.06 0.03 2 6 0.06 -0.03 -0.02 0.02 -0.15 0.03 0.03 -0.06 0.03 3 6 -0.02 0.07 0.03 -0.06 0.13 0.01 -0.05 0.08 -0.02 4 6 0.01 -0.05 -0.01 0.05 -0.06 -0.01 0.04 -0.03 -0.01 5 6 0.01 -0.05 -0.01 -0.05 0.06 0.01 0.04 -0.03 -0.01 6 6 -0.02 0.07 0.03 0.06 -0.13 -0.01 -0.05 0.08 -0.02 7 1 -0.29 0.00 -0.12 -0.22 0.17 0.25 0.39 -0.10 -0.03 8 1 0.29 -0.06 0.05 0.05 0.16 0.11 -0.47 0.12 -0.08 9 1 -0.38 0.07 -0.05 -0.28 0.13 0.07 -0.07 0.08 0.07 10 1 0.14 0.19 -0.01 0.19 0.22 -0.06 0.13 0.14 -0.01 11 1 0.14 0.19 -0.01 -0.19 -0.22 0.06 0.13 0.14 -0.01 12 1 -0.38 0.07 -0.05 0.28 -0.13 -0.07 -0.07 0.08 0.07 13 1 -0.30 -0.04 0.03 0.27 0.03 -0.07 -0.14 -0.02 0.02 14 1 -0.30 -0.04 0.03 -0.27 -0.03 0.07 -0.14 -0.02 0.02 15 1 0.29 -0.06 0.05 -0.05 -0.16 -0.11 -0.47 0.12 -0.08 16 1 -0.29 0.00 -0.12 0.22 -0.17 -0.25 0.39 -0.10 -0.03 22 23 24 A A A Frequencies -- 1321.8166 1333.2587 1358.4281 Red. masses -- 1.2773 1.1041 1.2571 Frc consts -- 1.3149 1.1563 1.3667 IR Inten -- 1.3071 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 0.04 0.03 0.03 -0.04 -0.02 -0.03 0.01 2 6 0.08 0.01 0.04 -0.03 -0.03 0.04 0.02 0.03 -0.01 3 6 0.02 -0.04 -0.03 0.02 0.00 0.01 -0.01 0.06 0.00 4 6 -0.01 0.03 0.00 -0.02 -0.02 0.01 -0.02 -0.07 0.01 5 6 -0.01 0.03 0.00 0.02 0.02 -0.01 0.02 0.07 -0.01 6 6 0.02 -0.04 -0.03 -0.02 0.00 -0.01 0.01 -0.06 0.00 7 1 -0.47 0.06 -0.13 0.38 -0.01 0.17 -0.08 -0.02 -0.08 8 1 -0.43 0.03 -0.11 0.48 0.04 0.21 -0.14 -0.02 -0.08 9 1 -0.16 -0.03 0.07 0.16 0.00 -0.07 0.58 0.07 -0.15 10 1 -0.05 -0.07 0.06 -0.05 -0.06 0.01 0.01 -0.01 0.00 11 1 -0.05 -0.07 0.06 0.05 0.06 -0.01 -0.01 0.01 0.00 12 1 -0.16 -0.03 0.07 -0.16 0.00 0.07 -0.58 -0.07 0.15 13 1 0.07 0.02 -0.05 0.08 0.02 -0.02 0.28 0.06 -0.08 14 1 0.07 0.02 -0.05 -0.08 -0.02 0.02 -0.28 -0.06 0.08 15 1 -0.43 0.03 -0.11 -0.48 -0.04 -0.21 0.14 0.02 0.08 16 1 -0.47 0.06 -0.13 -0.38 0.01 -0.17 0.08 0.02 0.08 25 26 27 A A A Frequencies -- 1361.2546 1390.2377 1493.8225 Red. masses -- 1.2240 1.3274 1.1766 Frc consts -- 1.3363 1.5115 1.5469 IR Inten -- 1.4735 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 -0.11 0.03 -0.02 0.02 0.01 0.01 2 6 0.02 0.02 0.01 0.11 -0.03 0.02 -0.02 -0.01 -0.01 3 6 0.01 0.05 -0.01 0.01 0.00 -0.01 0.08 0.01 -0.02 4 6 -0.03 -0.07 0.01 -0.01 0.00 0.00 0.01 0.02 0.00 5 6 -0.03 -0.07 0.01 0.01 0.00 0.00 -0.01 -0.02 0.00 6 6 0.01 0.05 -0.01 -0.01 0.00 0.01 -0.08 -0.01 0.02 7 1 -0.20 0.05 -0.02 0.49 -0.02 0.25 -0.07 0.00 -0.14 8 1 -0.07 0.01 -0.03 -0.39 -0.02 -0.14 -0.04 0.14 0.03 9 1 0.56 0.06 -0.15 -0.05 0.00 0.00 -0.18 0.02 0.06 10 1 -0.03 -0.05 0.02 -0.04 -0.07 0.04 -0.23 -0.42 0.08 11 1 -0.03 -0.05 0.02 0.04 0.07 -0.04 0.23 0.42 -0.08 12 1 0.56 0.06 -0.15 0.05 0.00 0.00 0.18 -0.02 -0.06 13 1 -0.29 -0.06 0.08 0.06 0.00 0.01 0.41 -0.03 -0.11 14 1 -0.29 -0.06 0.08 -0.06 0.00 -0.01 -0.41 0.03 0.11 15 1 -0.07 0.01 -0.03 0.39 0.02 0.14 0.04 -0.14 -0.03 16 1 -0.20 0.05 -0.02 -0.49 0.02 -0.25 0.07 0.00 0.14 28 29 30 A A A Frequencies -- 1497.4957 1528.3270 1541.1906 Red. masses -- 1.1824 1.1005 1.1014 Frc consts -- 1.5623 1.5145 1.5414 IR Inten -- 2.4408 0.0000 8.5321 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 0.03 -0.04 -0.04 0.02 -0.04 -0.05 2 6 -0.03 -0.01 0.00 -0.03 0.04 0.04 0.02 -0.04 -0.05 3 6 0.07 0.01 -0.02 0.02 0.00 0.00 -0.01 0.00 0.00 4 6 0.02 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 5 6 0.02 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 6 6 0.07 0.01 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 7 1 0.08 -0.01 0.07 -0.20 0.01 0.45 -0.15 0.01 0.47 8 1 -0.02 0.09 0.03 0.02 -0.47 -0.10 0.01 0.48 0.10 9 1 -0.20 0.02 0.06 -0.03 0.00 -0.01 0.01 0.00 0.02 10 1 -0.23 -0.43 0.08 -0.05 -0.09 0.02 0.03 0.05 -0.02 11 1 -0.23 -0.43 0.08 0.05 0.09 -0.02 0.03 0.05 -0.02 12 1 -0.20 0.02 0.06 0.03 0.00 0.01 0.01 0.00 0.02 13 1 -0.41 0.03 0.11 0.09 -0.01 -0.02 0.06 0.00 -0.01 14 1 -0.41 0.03 0.11 -0.09 0.01 0.02 0.06 0.00 -0.01 15 1 -0.02 0.09 0.03 -0.02 0.47 0.10 0.01 0.48 0.10 16 1 0.08 -0.01 0.07 0.20 -0.01 -0.45 -0.15 0.01 0.47 31 32 33 A A A Frequencies -- 1724.6313 1728.1124 3017.3977 Red. masses -- 4.3764 4.4513 1.0600 Frc consts -- 7.6693 7.8321 5.6861 IR Inten -- 0.0000 19.4910 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.01 0.05 0.01 -0.01 -0.01 0.01 0.04 2 6 -0.03 -0.01 0.01 0.05 0.01 -0.01 0.01 -0.01 -0.04 3 6 0.26 0.10 -0.08 -0.27 -0.10 0.08 0.00 0.00 0.00 4 6 -0.22 -0.12 0.06 0.22 0.12 -0.06 0.00 0.00 0.00 5 6 0.22 0.12 -0.07 0.22 0.12 -0.06 0.00 0.00 0.00 6 6 -0.26 -0.10 0.08 -0.27 -0.10 0.08 0.00 0.00 0.00 7 1 -0.10 0.01 0.02 -0.13 0.02 0.00 -0.04 -0.33 0.03 8 1 -0.11 0.04 -0.01 0.08 -0.04 -0.01 -0.18 -0.16 0.57 9 1 -0.24 0.14 0.06 0.25 -0.14 -0.06 0.00 0.01 0.00 10 1 -0.02 0.33 0.00 0.03 -0.32 0.00 0.00 0.00 0.00 11 1 0.02 -0.33 0.00 0.03 -0.32 0.00 0.00 0.00 0.00 12 1 0.24 -0.14 -0.06 0.25 -0.14 -0.06 0.00 -0.01 0.00 13 1 -0.31 0.18 0.08 -0.31 0.18 0.07 0.00 0.01 0.00 14 1 0.31 -0.18 -0.08 -0.31 0.18 0.07 0.00 -0.01 0.00 15 1 0.11 -0.04 0.01 0.08 -0.04 -0.01 0.18 0.16 -0.57 16 1 0.10 -0.01 -0.02 -0.13 0.02 0.00 0.04 0.33 -0.03 34 35 36 A A A Frequencies -- 3027.5842 3057.8181 3080.5450 Red. masses -- 1.0599 1.0966 1.1015 Frc consts -- 5.7239 6.0410 6.1585 IR Inten -- 59.2189 0.0000 36.5494 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.04 -0.01 -0.06 0.03 -0.01 -0.05 0.03 2 6 -0.01 0.02 0.04 0.01 0.06 -0.03 -0.01 -0.05 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 1 -0.04 -0.39 0.03 0.06 0.62 -0.02 0.06 0.57 -0.01 8 1 0.17 0.15 -0.54 -0.10 -0.07 0.30 0.11 0.08 -0.36 9 1 0.00 0.01 0.00 0.00 0.06 0.00 0.00 -0.13 0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 12 1 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 -0.13 0.01 13 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 14 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 15 1 0.17 0.15 -0.54 0.10 0.07 -0.30 0.11 0.08 -0.36 16 1 -0.04 -0.39 0.03 -0.06 -0.62 0.02 0.06 0.57 -0.01 37 38 39 A A A Frequencies -- 3138.0762 3139.3847 3158.8439 Red. masses -- 1.0824 1.0823 1.0690 Frc consts -- 6.2801 6.2847 6.2849 IR Inten -- 0.0000 59.9607 13.7214 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 4 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 0.01 5 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 0.01 6 6 0.00 0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 7 1 0.00 -0.05 0.00 0.01 0.11 0.00 0.00 -0.01 0.00 8 1 0.01 0.01 -0.03 0.02 0.01 -0.06 -0.01 0.00 0.01 9 1 0.00 0.67 -0.03 0.00 0.66 -0.03 0.00 -0.19 0.01 10 1 0.16 -0.09 -0.04 0.16 -0.09 -0.04 0.34 -0.20 -0.08 11 1 -0.16 0.09 0.04 0.16 -0.10 -0.04 0.33 -0.20 -0.08 12 1 0.00 -0.67 0.03 0.00 0.66 -0.03 0.00 -0.19 0.01 13 1 0.00 -0.11 0.01 0.00 0.11 -0.01 0.01 0.55 -0.03 14 1 0.00 0.11 -0.01 0.00 0.11 -0.01 0.01 0.55 -0.03 15 1 -0.01 -0.01 0.03 0.02 0.01 -0.06 -0.01 0.00 0.01 16 1 0.00 0.05 0.00 0.01 0.11 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 3159.0575 3243.7060 3243.7510 Red. masses -- 1.0691 1.1140 1.1140 Frc consts -- 6.2860 6.9057 6.9060 IR Inten -- 0.0004 0.0339 56.3788 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 0.00 0.00 0.00 3 6 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 4 6 -0.04 -0.03 0.01 -0.04 0.06 0.01 -0.04 0.06 0.01 5 6 0.04 0.03 -0.01 0.04 -0.06 -0.01 -0.04 0.06 0.01 6 6 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 8 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 9 1 0.00 -0.19 0.01 0.00 -0.09 0.00 0.00 -0.08 0.00 10 1 0.33 -0.20 -0.08 0.48 -0.27 -0.12 0.46 -0.26 -0.11 11 1 -0.34 0.20 0.08 -0.46 0.26 0.11 0.48 -0.27 -0.12 12 1 0.00 0.19 -0.01 0.00 0.08 0.00 0.00 -0.09 0.00 13 1 -0.01 -0.55 0.03 0.02 0.41 -0.03 -0.02 -0.44 0.03 14 1 0.01 0.55 -0.03 -0.02 -0.44 0.03 -0.02 -0.42 0.03 15 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 16 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 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 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 -- 111.272651359.653641380.78703 X 0.99998 0.00359 -0.00546 Y -0.00353 0.99994 0.01041 Z 0.00550 -0.01039 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.77839 0.06370 0.06273 Rotational constants (GHZ): 16.21909 1.32735 1.30704 Zero-point vibrational energy 376653.8 (Joules/Mol) 90.02242 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 103.43 114.99 168.11 322.77 510.63 (Kelvin) 579.22 678.21 910.50 978.37 1160.59 1362.34 1375.69 1403.01 1405.98 1462.49 1490.15 1506.58 1520.39 1565.59 1757.20 1819.55 1901.80 1918.26 1954.47 1958.54 2000.24 2149.27 2154.56 2198.92 2217.43 2481.36 2486.37 4341.36 4356.01 4399.51 4432.21 4514.99 4516.87 4544.87 4545.17 4666.96 4667.03 Zero-point correction= 0.143460 (Hartree/Particle) Thermal correction to Energy= 0.150750 Thermal correction to Enthalpy= 0.151694 Thermal correction to Gibbs Free Energy= 0.111855 Sum of electronic and zero-point Energies= -234.416244 Sum of electronic and thermal Energies= -234.408954 Sum of electronic and thermal Enthalpies= -234.408010 Sum of electronic and thermal Free Energies= -234.447849 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.597 25.090 83.849 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.838 Vibrational 92.820 19.128 17.882 Vibration 1 0.598 1.967 4.101 Vibration 2 0.600 1.963 3.893 Vibration 3 0.608 1.935 3.152 Vibration 4 0.649 1.804 1.924 Vibration 5 0.731 1.565 1.144 Vibration 6 0.768 1.465 0.953 Vibration 7 0.828 1.314 0.734 Q Log10(Q) Ln(Q) Total Bot 0.355074D-51 -51.449681 -118.467269 Total V=0 0.344457D+15 14.537135 33.472989 Vib (Bot) 0.742512D-64 -64.129297 -147.663163 Vib (Bot) 1 0.286816D+01 0.457603 1.053669 Vib (Bot) 2 0.257683D+01 0.411086 0.946561 Vib (Bot) 3 0.175022D+01 0.243094 0.559744 Vib (Bot) 4 0.880123D+00 -0.055457 -0.127694 Vib (Bot) 5 0.518190D+00 -0.285511 -0.657414 Vib (Bot) 6 0.441896D+00 -0.354680 -0.816681 Vib (Bot) 7 0.357416D+00 -0.446827 -1.028856 Vib (V=0) 0.720310D+02 1.857519 4.277096 Vib (V=0) 1 0.341141D+01 0.532934 1.227126 Vib (V=0) 2 0.312489D+01 0.494835 1.139401 Vib (V=0) 3 0.232024D+01 0.365534 0.841672 Vib (V=0) 4 0.151223D+01 0.179619 0.413587 Vib (V=0) 5 0.122008D+01 0.086390 0.198920 Vib (V=0) 6 0.116729D+01 0.067178 0.154682 Vib (V=0) 7 0.111461D+01 0.047123 0.108505 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.163613D+06 5.213818 12.005260 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100657 0.000083033 -0.000104287 2 6 -0.000100199 -0.000082856 0.000104719 3 6 0.000110409 0.000034996 -0.000063801 4 6 -0.000048960 0.000006973 -0.000000869 5 6 0.000049517 -0.000007452 0.000000295 6 6 -0.000111314 -0.000034714 0.000063284 7 1 -0.000007228 -0.000025710 0.000021459 8 1 0.000002761 0.000004080 -0.000023413 9 1 -0.000029871 -0.000009704 0.000024848 10 1 0.000019335 -0.000012183 0.000010492 11 1 -0.000019353 0.000012080 -0.000010268 12 1 0.000029887 0.000009667 -0.000024516 13 1 -0.000015044 0.000002421 -0.000004386 14 1 0.000015143 -0.000002206 0.000004557 15 1 -0.000002879 -0.000004194 0.000023305 16 1 0.000007139 0.000025769 -0.000021417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111314 RMS 0.000046605 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 --- 0.00051 0.00066 0.00124 0.00369 0.01178 Eigenvalues --- 0.01303 0.01503 0.02926 0.03046 0.03588 Eigenvalues --- 0.04771 0.05038 0.06269 0.06386 0.06901 Eigenvalues --- 0.07829 0.08480 0.09133 0.09166 0.12013 Eigenvalues --- 0.13596 0.14660 0.15805 0.17911 0.18011 Eigenvalues --- 0.21117 0.22415 0.24476 0.31158 0.43146 Eigenvalues --- 0.51049 0.57994 0.58250 0.68764 0.74396 Eigenvalues --- 0.81418 0.82299 0.83819 0.95226 0.96617 Eigenvalues --- 1.48429 1.48453 Angle between quadratic step and forces= 67.37 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000014 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.06488 0.00010 0.00000 0.00008 0.00007 -1.06481 Y1 0.40418 0.00008 0.00000 0.00019 0.00019 0.40437 Z1 -0.92806 -0.00010 0.00000 -0.00002 0.00000 -0.92806 X2 1.06487 -0.00010 0.00000 -0.00008 -0.00006 1.06481 Y2 -0.40418 -0.00008 0.00000 -0.00019 -0.00019 -0.40437 Z2 0.92804 0.00010 0.00000 0.00003 0.00002 0.92806 X3 3.56042 0.00011 0.00000 0.00012 0.00012 3.56054 Y3 0.83725 0.00003 0.00000 0.00003 0.00003 0.83728 Z3 0.34196 -0.00006 0.00000 -0.00035 -0.00040 0.34155 X4 5.68458 -0.00005 0.00000 0.00013 0.00013 5.68470 Y4 -0.38360 0.00001 0.00000 0.00003 0.00002 -0.38358 Z4 -0.28490 0.00000 0.00000 -0.00007 -0.00015 -0.28505 X5 -5.68457 0.00005 0.00000 -0.00014 -0.00013 -5.68470 Y5 0.38360 -0.00001 0.00000 -0.00002 -0.00002 0.38358 Z5 0.28493 0.00000 0.00000 0.00004 0.00012 0.28505 X6 -3.56042 -0.00011 0.00000 -0.00012 -0.00012 -3.56054 Y6 -0.83725 -0.00003 0.00000 -0.00003 -0.00003 -0.83728 Z6 -0.34196 0.00006 0.00000 0.00036 0.00041 -0.34156 X7 -1.27651 -0.00001 0.00000 -0.00007 -0.00008 -1.27659 Y7 2.46882 -0.00003 0.00000 0.00007 0.00007 2.46889 Z7 -0.88030 0.00002 0.00000 0.00047 0.00049 -0.87981 X8 0.46284 0.00000 0.00000 0.00013 0.00017 0.46301 Y8 0.09065 0.00000 0.00000 -0.00010 -0.00010 0.09055 Z8 2.85574 -0.00002 0.00000 -0.00003 -0.00004 2.85571 X9 3.57244 -0.00003 0.00000 -0.00048 -0.00047 3.57197 Y9 2.89828 -0.00001 0.00000 0.00000 -0.00001 2.89828 Z9 0.43105 0.00002 0.00000 -0.00003 -0.00008 0.43097 X10 7.42962 0.00002 0.00000 0.00041 0.00040 7.43001 Y10 0.61315 -0.00001 0.00000 -0.00026 -0.00026 0.61289 Z10 -0.70053 0.00001 0.00000 0.00024 0.00014 -0.70039 X11 -7.42961 -0.00002 0.00000 -0.00041 -0.00040 -7.43001 Y11 -0.61315 0.00001 0.00000 0.00026 0.00026 -0.61289 Z11 0.70054 -0.00001 0.00000 -0.00026 -0.00016 0.70039 X12 -3.57245 0.00003 0.00000 0.00049 0.00048 -3.57197 Y12 -2.89828 0.00001 0.00000 0.00000 0.00000 -2.89828 Z12 -0.43110 -0.00002 0.00000 0.00008 0.00013 -0.43097 X13 -5.75806 -0.00002 0.00000 -0.00035 -0.00034 -5.75840 Y13 2.43477 0.00000 0.00000 0.00001 0.00001 2.43478 Z13 0.39906 0.00000 0.00000 -0.00045 -0.00037 0.39869 X14 5.75807 0.00002 0.00000 0.00034 0.00033 5.75840 Y14 -2.43477 0.00000 0.00000 0.00000 0.00000 -2.43478 Z14 -0.39901 0.00000 0.00000 0.00040 0.00032 -0.39869 X15 -0.46284 0.00000 0.00000 -0.00013 -0.00017 -0.46301 Y15 -0.09065 0.00000 0.00000 0.00010 0.00010 -0.09055 Z15 -2.85576 0.00002 0.00000 0.00004 0.00005 -2.85571 X16 1.27650 0.00001 0.00000 0.00007 0.00008 1.27659 Y16 -2.46882 0.00003 0.00000 -0.00007 -0.00007 -2.46889 Z16 0.88029 -0.00002 0.00000 -0.00046 -0.00048 0.87981 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.000490 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-9.749210D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP72|Freq|RB3LYP|6-31G|C6H10|ECM10|27-Nov-2012|0||# fre q b3lyp/6-31g geom=connectivity||anti hexadiene freq Ci 6-31G||0,1|C,- 0.563509,0.213881,-0.491107|C,0.563507,-0.213881,0.4911|C,1.884091,0.4 43053,0.180955|C,3.008148,-0.202994,-0.150764|C,-3.008145,0.202993,0.1 50777|C,-1.884092,-0.443053,-0.18096|H,-0.675498,1.306441,-0.465833|H, 0.244922,0.047969,1.511194|H,1.890454,1.533706,0.228101|H,3.931584,0.3 24464,-0.370704|H,-3.931582,-0.324465,0.370712|H,-1.89046,-1.533705,-0 .228127|H,-3.047035,1.288425,0.211172|H,3.047041,-1.288427,-0.211145|H ,-0.244924,-0.047968,-1.511201|H,0.675497,-1.306441,0.465827||Version= EM64W-G09RevC.01|State=1-A|HF=-234.5597042|RMSD=2.230e-009|RMSF=4.661e -005|ZeroPoint=0.1434599|Thermal=0.1507502|Dipole=-0.0000017,0.,-0.000 004|DipoleDeriv=-0.0238032,-0.0130761,0.0070696,-0.0684934,0.1125168,0 .0188564,0.055489,0.025113,0.1669054,-0.0238019,-0.0130757,0.0070695,- 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THE MAN WHO HAS NO TINCTURE OF PHILOSOPHY GOES THROUGH LIFE IMPRISONED IN THE PREJUDICES DERIVED FROM COMMON SENSE, FROM THE HABITUAL BELIEFS OF HIS AGE OR HIS NATION, AND FROM CONVICTIONS WHICH HAVE GROWN UP IN HIS MIND WITHOUT THE CO-OPERATION OR CONSENT OF HIS DELIBERATE REASON. TO SUCH A MAN THE WORLD TENDS TO BE DEFINITE, FINITE, OBVIOUS; COMMON OBJECTS ROUSE NO QUESTIONS, AND UNFAMILIAR POSSIBILITIES ARE CONTEMPTUOUSLY REJECTED. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 2 minutes 38.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 20:27:14 2012.