Entering Link 1 = C:\G09W\l1.exe PID= 4332. 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=C:\Users\dk2710\Dropbox\Labs\Computational\2\Hexadiene\Hexadiene Anti 2\HEX ADIENEOPTANTI2_631GFreq.chk ------------------------------------ # 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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -3.00815 0.20297 0.15079 H -3.04708 1.2884 0.21124 H -3.93157 -0.32453 0.37069 C -1.88408 -0.44303 -0.18099 H -1.89043 -1.53368 -0.22821 C -0.56352 0.21394 -0.49109 H -0.24492 -0.04781 -1.5112 H -0.67548 1.3065 -0.46569 C 0.56352 -0.21394 0.49108 H 0.24491 0.04781 1.51119 H 0.67548 -1.3065 0.46568 C 1.88408 0.44303 0.18098 H 1.89043 1.53368 0.22819 C 3.00815 -0.20297 -0.15077 H 3.04709 -1.2884 -0.21122 H 3.93157 0.32453 -0.37067 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 -3.008151 0.202969 0.150788 2 1 0 -3.047081 1.288396 0.211243 3 1 0 -3.931568 -0.324533 0.370692 4 6 0 -1.884078 -0.443027 -0.180988 5 1 0 -1.890429 -1.533676 -0.228213 6 6 0 -0.563519 0.213942 -0.491093 7 1 0 -0.244916 -0.047807 -1.511203 8 1 0 -0.675483 1.306501 -0.465689 9 6 0 0.563517 -0.213940 0.491083 10 1 0 0.244912 0.047810 1.511193 11 1 0 0.675478 -1.306498 0.465680 12 6 0 1.884077 0.443027 0.180982 13 1 0 1.890427 1.533677 0.228194 14 6 0 3.008154 -0.202971 -0.150774 15 1 0 3.047087 -1.288399 -0.211217 16 1 0 3.931573 0.324530 -0.370674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087806 0.000000 3 H 1.085963 1.846424 0.000000 4 C 1.338255 2.122321 2.123819 0.000000 5 H 2.099733 3.081405 2.446827 1.091689 0.000000 6 C 2.527520 2.795677 3.518008 1.507199 2.209969 7 H 3.234280 3.550266 4.148435 2.147678 2.561559 8 H 2.653143 2.466382 3.736562 2.145368 3.098240 9 C 3.611984 3.920681 4.498057 2.548506 2.877662 10 H 3.529475 3.750486 4.345385 2.763512 3.175896 11 H 3.993341 4.544850 4.711491 2.777605 2.667766 12 C 4.898207 5.003187 5.869145 3.887815 4.280384 13 H 5.076696 4.943626 6.113009 4.280383 4.889973 14 C 6.037520 6.246687 6.960348 4.898211 5.076701 15 H 6.246690 6.630025 7.068895 5.003195 4.943634 16 H 6.960350 7.068895 7.924638 5.869150 6.113013 6 7 8 9 10 6 C 0.000000 7 H 1.100293 0.000000 8 H 1.098575 1.764267 0.000000 9 C 1.554980 2.165713 2.182264 0.000000 10 H 2.165712 3.063324 2.517835 1.100294 0.000000 11 H 2.182262 2.517835 3.085500 1.098573 1.764266 12 C 2.548508 2.763516 2.777610 1.507198 2.147678 13 H 2.877660 3.175891 2.667766 2.209970 2.561563 14 C 3.611991 3.529491 3.993352 2.527519 3.234275 15 H 3.920693 3.750509 4.544864 2.795677 3.550259 16 H 4.498064 4.345400 4.711503 3.518007 4.148429 11 12 13 14 15 11 H 0.000000 12 C 2.145368 0.000000 13 H 3.098241 1.091690 0.000000 14 C 2.653142 1.338254 2.099733 0.000000 15 H 2.466383 2.122321 3.081405 1.087807 0.000000 16 H 3.736562 2.123819 2.446826 1.085963 1.846424 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 3.008151 0.202969 -0.150788 2 1 0 3.047081 1.288396 -0.211243 3 1 0 3.931568 -0.324533 -0.370692 4 6 0 1.884078 -0.443027 0.180988 5 1 0 1.890429 -1.533676 0.228213 6 6 0 0.563519 0.213942 0.491093 7 1 0 0.244916 -0.047807 1.511203 8 1 0 0.675483 1.306501 0.465689 9 6 0 -0.563517 -0.213940 -0.491083 10 1 0 -0.244912 0.047810 -1.511193 11 1 0 -0.675478 -1.306498 -0.465680 12 6 0 -1.884077 0.443027 -0.180982 13 1 0 -1.890427 1.533677 -0.228194 14 6 0 -3.008154 -0.202971 0.150774 15 1 0 -3.047087 -1.288399 0.211217 16 1 0 -3.931573 0.324530 0.370674 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2192693 1.3273545 1.3070386 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 210.9976822383 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) = -234.559704240 A.U. after 13 cycles Convg = 0.2229D-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. 8 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.46D-12 4.86D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-15 8.77D-09. Inverted reduced A of dimension 250 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 -0.71270 -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 -0.33861 Alpha occ. eigenvalues -- -0.33001 -0.26066 -0.24745 Alpha virt. eigenvalues -- 0.01852 0.02598 0.10949 0.11309 0.12772 Alpha virt. eigenvalues -- 0.14644 0.15077 0.15754 0.18696 0.18724 Alpha virt. eigenvalues -- 0.19158 0.20511 0.24129 0.29709 0.31283 Alpha virt. eigenvalues -- 0.37513 0.37802 0.51111 0.53619 0.54641 Alpha virt. eigenvalues -- 0.55112 0.56903 0.59162 0.62538 0.62969 Alpha virt. eigenvalues -- 0.66085 0.67255 0.70883 0.71129 0.71901 Alpha virt. eigenvalues -- 0.76222 0.79260 0.81432 0.85461 0.87026 Alpha virt. eigenvalues -- 0.90300 0.90666 0.94140 0.95226 0.96389 Alpha virt. eigenvalues -- 0.96972 0.99071 1.00335 1.03512 1.14082 Alpha virt. eigenvalues -- 1.22046 1.23467 1.36522 1.37193 1.41497 Alpha virt. eigenvalues -- 1.61963 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999691 0.374877 0.365962 0.648054 -0.045465 -0.038250 2 H 0.374877 0.585067 -0.041573 -0.040192 0.005558 -0.011376 3 H 0.365962 -0.041573 0.581265 -0.026332 -0.007376 0.004762 4 C 0.648054 -0.040192 -0.026332 4.860354 0.370675 0.346908 5 H -0.045465 0.005558 -0.007376 0.370675 0.608984 -0.053844 6 C -0.038250 -0.011376 0.004762 0.346908 -0.053844 5.139061 7 H 0.000858 0.000182 -0.000208 -0.036528 -0.002140 0.366597 8 H -0.005182 0.006152 0.000114 -0.044668 0.005020 0.374513 9 C -0.001165 0.000190 -0.000107 -0.043403 -0.002136 0.303390 10 H 0.001684 0.000071 -0.000053 0.000637 -0.000237 -0.046761 11 H 0.000086 0.000016 0.000008 -0.001584 0.003890 -0.041865 12 C -0.000072 -0.000004 0.000002 0.004858 0.000060 -0.043403 13 H 0.000001 -0.000001 0.000000 0.000060 0.000004 -0.002136 14 C 0.000000 0.000000 0.000000 -0.000072 0.000001 -0.001165 15 H 0.000000 0.000000 0.000000 -0.000004 -0.000001 0.000190 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000107 7 8 9 10 11 12 1 C 0.000858 -0.005182 -0.001165 0.001684 0.000086 -0.000072 2 H 0.000182 0.006152 0.000190 0.000071 0.000016 -0.000004 3 H -0.000208 0.000114 -0.000107 -0.000053 0.000008 0.000002 4 C -0.036528 -0.044668 -0.043403 0.000637 -0.001584 0.004858 5 H -0.002140 0.005020 -0.002136 -0.000237 0.003890 0.000060 6 C 0.366597 0.374513 0.303390 -0.046761 -0.041865 -0.043403 7 H 0.606984 -0.036573 -0.046761 0.006210 -0.004792 0.000637 8 H -0.036573 0.608876 -0.041865 -0.004792 0.005279 -0.001584 9 C -0.046761 -0.041865 5.139061 0.366597 0.374513 0.346908 10 H 0.006210 -0.004792 0.366597 0.606984 -0.036573 -0.036528 11 H -0.004792 0.005279 0.374513 -0.036573 0.608876 -0.044668 12 C 0.000637 -0.001584 0.346908 -0.036528 -0.044668 4.860353 13 H -0.000237 0.003890 -0.053844 -0.002140 0.005020 0.370675 14 C 0.001684 0.000086 -0.038250 0.000857 -0.005182 0.648054 15 H 0.000071 0.000016 -0.011376 0.000182 0.006152 -0.040192 16 H -0.000053 0.000008 0.004762 -0.000208 0.000114 -0.026331 13 14 15 16 1 C 0.000001 0.000000 0.000000 0.000000 2 H -0.000001 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000060 -0.000072 -0.000004 0.000002 5 H 0.000004 0.000001 -0.000001 0.000000 6 C -0.002136 -0.001165 0.000190 -0.000107 7 H -0.000237 0.001684 0.000071 -0.000053 8 H 0.003890 0.000086 0.000016 0.000008 9 C -0.053844 -0.038250 -0.011376 0.004762 10 H -0.002140 0.000857 0.000182 -0.000208 11 H 0.005020 -0.005182 0.006152 0.000114 12 C 0.370675 0.648054 -0.040192 -0.026331 13 H 0.608984 -0.045465 0.005558 -0.007376 14 C -0.045465 4.999692 0.374877 0.365962 15 H 0.005558 0.374877 0.585067 -0.041573 16 H -0.007376 0.365962 -0.041573 0.581265 Mulliken atomic charges: 1 1 C -0.301079 2 H 0.121033 3 H 0.123535 4 C -0.038764 5 H 0.117007 6 C -0.296513 7 H 0.144071 8 H 0.130710 9 C -0.296513 10 H 0.144071 11 H 0.130711 12 C -0.038764 13 H 0.117007 14 C -0.301079 15 H 0.121033 16 H 0.123535 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.056511 4 C 0.078242 6 C -0.021732 9 C -0.021731 12 C 0.078243 14 C -0.056511 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.121391 2 H 0.025737 3 H 0.019638 4 C 0.064213 5 H -0.006306 6 C 0.085199 7 H -0.034394 8 H -0.032696 9 C 0.085198 10 H -0.034394 11 H -0.032695 12 C 0.064213 13 H -0.006306 14 C -0.121391 15 H 0.025737 16 H 0.019638 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.076015 2 H 0.000000 3 H 0.000000 4 C 0.057907 5 H 0.000000 6 C 0.018109 7 H 0.000000 8 H 0.000000 9 C 0.018109 10 H 0.000000 11 H 0.000000 12 C 0.057907 13 H 0.000000 14 C -0.076016 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 931.1672 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= -38.5770 YY= -35.9992 ZZ= -40.7612 XY= -0.1848 XZ= -1.1444 YZ= -0.4139 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1312 YY= 2.4466 ZZ= -2.3154 XY= -0.1848 XZ= -1.1444 YZ= -0.4139 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= 0.0001 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1048.5146 YYYY= -100.9602 ZZZZ= -84.2794 XXXY= -7.5781 XXXZ= -27.8966 YYYX= 1.1467 YYYZ= -1.0135 ZZZX= 0.2651 ZZZY= -0.8130 XXYY= -188.7627 XXZZ= -218.0687 YYZZ= -33.5363 XXYZ= -0.3871 YYXZ= -0.4924 ZZXY= -0.0234 N-N= 2.109976822383D+02 E-N=-9.647348811826D+02 KE= 2.331489150878D+02 Exact polarizability: 92.210 8.316 58.268 -10.562 -2.842 36.646 Approx polarizability: 115.981 19.810 84.804 -18.514 -7.275 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 --- -9.3747 -0.0006 0.0004 0.0008 3.6336 13.2052 Low frequencies --- 71.9000 79.9127 116.8623 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 -- 71.9000 79.9127 116.8563 Red. masses -- 2.7289 2.6323 2.4455 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 0.06 0.01 0.22 -0.04 0.18 0.00 -0.12 0.01 -0.10 2 1 0.12 0.02 0.44 -0.17 0.19 0.13 -0.23 0.01 -0.27 3 1 0.07 0.01 0.26 0.02 0.32 -0.10 -0.10 0.06 -0.12 4 6 -0.03 0.00 -0.10 0.05 0.00 -0.06 -0.03 -0.03 0.13 5 1 -0.09 -0.01 -0.31 0.18 -0.01 -0.19 0.06 -0.02 0.29 6 6 -0.03 0.00 -0.13 -0.01 -0.18 0.06 -0.06 -0.08 0.11 7 1 -0.05 -0.01 -0.14 0.05 -0.30 0.04 -0.18 -0.25 0.02 8 1 -0.03 0.00 -0.12 -0.12 -0.17 0.15 -0.06 -0.08 0.30 9 6 -0.03 0.00 -0.13 -0.01 -0.18 0.06 0.06 0.08 -0.11 10 1 -0.05 -0.01 -0.14 0.05 -0.30 0.04 0.18 0.25 -0.02 11 1 -0.03 0.00 -0.12 -0.12 -0.17 0.15 0.06 0.08 -0.30 12 6 -0.03 0.00 -0.10 0.05 0.00 -0.06 0.03 0.03 -0.13 13 1 -0.09 -0.01 -0.31 0.18 -0.01 -0.19 -0.06 0.02 -0.29 14 6 0.06 0.01 0.22 -0.04 0.18 0.00 0.12 -0.01 0.10 15 1 0.12 0.02 0.44 -0.17 0.19 0.13 0.23 -0.01 0.27 16 1 0.07 0.01 0.26 0.02 0.32 -0.10 0.10 -0.06 0.12 4 5 6 A A A Frequencies -- 224.3214 354.9104 402.5752 Red. masses -- 1.7810 2.5504 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 -0.01 0.05 0.03 0.17 0.00 -0.02 0.08 -0.05 -0.03 2 1 -0.17 0.04 -0.27 0.12 -0.01 -0.27 0.38 -0.06 0.02 3 1 0.08 0.12 0.26 0.21 0.00 0.18 -0.08 -0.30 -0.13 4 6 0.04 -0.01 0.10 0.17 0.00 0.04 -0.03 0.15 0.01 5 1 0.17 0.00 0.41 0.30 0.01 0.28 -0.12 0.14 -0.10 6 6 -0.02 -0.05 -0.13 0.07 -0.08 0.00 -0.06 0.04 0.08 7 1 -0.10 0.04 -0.13 0.11 -0.22 -0.02 -0.09 -0.17 0.01 8 1 -0.03 -0.05 -0.20 0.06 -0.08 0.16 -0.23 0.06 0.23 9 6 -0.02 -0.05 -0.13 -0.07 0.08 0.00 0.06 -0.04 -0.08 10 1 -0.10 0.04 -0.13 -0.11 0.22 0.02 0.09 0.17 -0.01 11 1 -0.03 -0.05 -0.20 -0.06 0.08 -0.16 0.23 -0.06 -0.23 12 6 0.04 -0.01 0.10 -0.17 0.00 -0.04 0.03 -0.15 -0.01 13 1 0.17 0.00 0.41 -0.30 -0.01 -0.28 0.12 -0.14 0.10 14 6 -0.01 0.05 0.03 -0.17 0.00 0.02 -0.08 0.05 0.03 15 1 -0.17 0.04 -0.27 -0.12 0.01 0.27 -0.38 0.06 -0.02 16 1 0.08 0.12 0.26 -0.21 0.00 -0.18 0.08 0.30 0.13 7 8 9 A A A Frequencies -- 471.3777 632.8212 679.9985 Red. masses -- 1.9499 1.5447 1.4720 Frc consts -- 0.2553 0.3645 0.4010 IR Inten -- 2.6658 0.0000 25.0395 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 0.05 0.18 0.05 0.03 0.31 -0.14 -0.02 -0.28 3 1 -0.01 0.25 -0.12 -0.05 0.06 -0.50 0.13 0.06 0.48 4 6 0.00 -0.13 0.00 0.08 -0.04 0.11 -0.04 -0.02 -0.12 5 1 -0.03 -0.13 -0.09 0.03 -0.05 -0.22 0.01 -0.01 0.20 6 6 0.10 0.06 -0.01 0.03 0.01 0.04 0.03 0.03 0.05 7 1 0.06 0.28 0.03 -0.08 0.19 0.05 0.17 -0.12 0.05 8 1 0.29 0.04 -0.19 0.11 0.00 -0.11 0.06 0.03 0.19 9 6 0.10 0.06 -0.01 -0.03 -0.01 -0.04 0.03 0.03 0.05 10 1 0.06 0.28 0.03 0.08 -0.19 -0.05 0.17 -0.12 0.05 11 1 0.29 0.04 -0.19 -0.11 0.00 0.11 0.06 0.03 0.19 12 6 0.00 -0.13 0.00 -0.08 0.04 -0.11 -0.04 -0.02 -0.12 13 1 -0.03 -0.13 -0.09 -0.03 0.05 0.22 0.01 -0.01 0.20 14 6 -0.10 0.03 0.02 -0.03 -0.01 0.03 -0.01 -0.01 0.02 15 1 -0.33 0.05 0.18 -0.05 -0.03 -0.31 -0.14 -0.02 -0.28 16 1 -0.01 0.25 -0.12 0.05 -0.06 0.50 0.13 0.06 0.48 10 11 12 A A A Frequencies -- 806.6448 946.8929 956.1490 Red. masses -- 1.2214 2.3220 1.5482 Frc consts -- 0.4683 1.2266 0.8339 IR Inten -- 4.9991 0.4902 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.11 0.04 0.03 0.05 -0.05 -0.03 2 1 -0.10 -0.01 0.05 0.29 0.01 -0.05 -0.35 -0.02 0.11 3 1 -0.01 0.05 -0.11 -0.34 -0.38 0.10 0.29 0.34 0.05 4 6 0.00 -0.01 0.04 -0.07 0.08 0.02 0.02 -0.03 -0.03 5 1 -0.09 -0.01 0.00 0.04 0.08 -0.01 -0.22 -0.03 0.06 6 6 0.04 0.05 -0.06 0.16 -0.08 -0.04 -0.01 0.11 0.07 7 1 -0.16 -0.41 -0.23 0.19 -0.07 -0.04 0.00 -0.07 0.02 8 1 0.05 0.06 0.45 0.17 -0.08 -0.06 -0.18 0.13 0.18 9 6 0.04 0.05 -0.06 0.16 -0.08 -0.04 0.01 -0.11 -0.07 10 1 -0.16 -0.41 -0.23 0.19 -0.07 -0.04 0.00 0.07 -0.02 11 1 0.05 0.06 0.45 0.17 -0.08 -0.06 0.18 -0.13 -0.18 12 6 0.00 -0.01 0.04 -0.07 0.08 0.02 -0.02 0.03 0.03 13 1 -0.09 -0.01 0.00 0.04 0.08 -0.01 0.22 0.03 -0.06 14 6 -0.02 -0.01 0.00 -0.11 0.04 0.03 -0.05 0.05 0.03 15 1 -0.10 -0.01 0.05 0.29 0.01 -0.05 0.35 0.02 -0.11 16 1 -0.01 0.05 -0.11 -0.34 -0.38 0.10 -0.29 -0.34 -0.05 13 14 15 A A A Frequencies -- 975.1343 977.2039 1016.4814 Red. masses -- 1.3189 1.3378 1.8255 Frc consts -- 0.7389 0.7527 1.1113 IR Inten -- 0.0000 103.5873 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.11 -0.03 -0.01 -0.11 0.06 0.01 0.00 2 1 -0.18 -0.03 -0.46 0.13 0.02 0.51 -0.01 0.00 -0.28 3 1 -0.10 0.02 -0.47 0.12 0.03 0.44 0.12 0.05 0.12 4 6 -0.01 0.00 -0.02 0.01 0.00 0.03 0.03 -0.04 -0.04 5 1 -0.06 0.00 -0.01 0.01 0.00 0.04 0.12 -0.06 -0.27 6 6 0.01 0.01 -0.02 0.00 0.00 0.00 -0.16 -0.03 0.05 7 1 0.06 -0.06 -0.02 -0.02 -0.01 -0.01 -0.36 0.28 0.06 8 1 -0.04 0.02 0.05 0.00 0.00 0.01 -0.04 -0.05 -0.21 9 6 -0.01 -0.01 0.02 0.00 0.00 0.00 0.16 0.03 -0.05 10 1 -0.06 0.06 0.02 -0.02 -0.01 -0.01 0.36 -0.28 -0.06 11 1 0.04 -0.02 -0.05 0.00 0.00 0.01 0.04 0.05 0.21 12 6 0.01 0.00 0.02 0.01 0.00 0.03 -0.03 0.04 0.04 13 1 0.06 0.00 0.01 0.01 0.00 0.04 -0.12 0.06 0.27 14 6 -0.03 0.00 -0.11 -0.03 -0.01 -0.11 -0.06 -0.01 0.00 15 1 0.18 0.03 0.46 0.13 0.02 0.51 0.01 0.00 0.28 16 1 0.10 -0.02 0.47 0.12 0.03 0.44 -0.12 -0.05 -0.12 16 17 18 A A A Frequencies -- 1035.6616 1047.1247 1056.7233 Red. masses -- 2.3757 1.1056 1.4079 Frc consts -- 1.5013 0.7142 0.9263 IR Inten -- 0.0000 19.7116 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.02 0.00 0.01 -0.02 0.01 0.01 0.02 2 1 0.06 0.00 -0.30 -0.02 -0.01 -0.30 0.10 0.02 0.20 3 1 -0.05 -0.12 0.26 0.05 -0.02 0.27 -0.06 -0.02 -0.21 4 6 -0.02 0.00 -0.02 0.02 -0.01 0.06 -0.02 -0.02 -0.10 5 1 0.01 0.00 -0.24 -0.08 -0.03 -0.55 0.22 0.01 0.55 6 6 0.14 0.05 0.20 -0.01 0.00 0.00 -0.02 0.00 0.08 7 1 0.08 0.20 0.21 -0.10 0.04 -0.01 -0.07 0.12 0.08 8 1 0.33 0.03 0.04 0.06 -0.01 0.03 0.04 0.00 -0.08 9 6 -0.14 -0.05 -0.20 -0.01 0.00 0.00 0.02 0.00 -0.08 10 1 -0.08 -0.20 -0.21 -0.10 0.04 -0.01 0.07 -0.12 -0.08 11 1 -0.33 -0.03 -0.04 0.06 -0.01 0.03 -0.04 0.00 0.08 12 6 0.02 0.00 0.02 0.02 -0.01 0.06 0.02 0.02 0.10 13 1 -0.01 0.00 0.24 -0.08 -0.03 -0.55 -0.22 -0.01 -0.55 14 6 0.03 -0.03 -0.02 0.00 0.01 -0.02 -0.01 -0.01 -0.02 15 1 -0.06 0.00 0.30 -0.02 -0.01 -0.30 -0.10 -0.02 -0.20 16 1 0.05 0.12 -0.26 0.05 -0.02 0.27 0.06 0.02 0.21 19 20 21 A A A Frequencies -- 1088.1443 1221.3256 1264.6520 Red. masses -- 1.3316 2.1165 1.4092 Frc consts -- 0.9289 1.8601 1.3279 IR Inten -- 9.9137 0.0000 1.2341 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.01 0.05 -0.06 -0.01 -0.04 0.03 0.01 2 1 0.30 0.04 -0.03 -0.27 -0.03 0.07 0.14 0.02 -0.02 3 1 -0.14 -0.19 0.01 0.19 0.22 -0.06 -0.13 -0.14 0.01 4 6 0.02 -0.07 -0.03 -0.06 0.13 0.01 0.05 -0.08 0.02 5 1 0.38 -0.07 0.05 -0.28 0.13 0.07 0.07 -0.08 -0.07 6 6 -0.06 0.03 0.02 0.02 -0.15 0.03 -0.03 0.06 -0.03 7 1 -0.29 0.06 -0.05 0.05 0.16 0.11 0.47 -0.12 0.08 8 1 0.29 0.00 0.12 0.22 -0.17 -0.25 -0.39 0.10 0.03 9 6 -0.06 0.03 0.02 -0.02 0.15 -0.03 -0.03 0.06 -0.03 10 1 -0.29 0.06 -0.05 -0.05 -0.16 -0.11 0.47 -0.12 0.08 11 1 0.29 0.00 0.12 -0.22 0.17 0.25 -0.39 0.10 0.03 12 6 0.02 -0.07 -0.03 0.06 -0.13 -0.01 0.05 -0.08 0.02 13 1 0.38 -0.07 0.05 0.28 -0.13 -0.07 0.07 -0.08 -0.07 14 6 -0.01 0.05 0.01 -0.05 0.06 0.01 -0.04 0.03 0.01 15 1 0.30 0.04 -0.03 0.27 0.03 -0.07 0.14 0.02 -0.02 16 1 -0.14 -0.19 0.01 -0.19 -0.22 0.06 -0.13 -0.14 0.01 22 23 24 A A A Frequencies -- 1321.8055 1333.2485 1358.4299 Red. masses -- 1.2773 1.1040 1.2571 Frc consts -- 1.3149 1.1563 1.3667 IR Inten -- 1.3064 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 0.02 -0.01 0.02 0.07 -0.01 2 1 -0.07 -0.02 0.05 0.08 0.02 -0.02 0.28 0.06 -0.08 3 1 0.05 0.07 -0.06 0.05 0.06 -0.01 -0.01 0.01 0.00 4 6 -0.02 0.04 0.03 -0.02 0.00 -0.01 0.01 -0.06 0.00 5 1 0.16 0.03 -0.07 -0.16 0.00 0.07 -0.58 -0.07 0.15 6 6 -0.08 -0.01 -0.04 0.03 0.03 -0.04 -0.02 -0.03 0.01 7 1 0.43 -0.03 0.11 -0.48 -0.04 -0.21 0.14 0.02 0.08 8 1 0.47 -0.06 0.13 0.38 -0.01 0.17 -0.08 -0.02 -0.08 9 6 -0.08 -0.01 -0.04 -0.03 -0.03 0.04 0.02 0.03 -0.01 10 1 0.43 -0.03 0.11 0.48 0.04 0.21 -0.14 -0.02 -0.08 11 1 0.47 -0.06 0.13 -0.38 0.01 -0.17 0.08 0.02 0.08 12 6 -0.02 0.04 0.03 0.02 0.00 0.01 -0.01 0.06 0.00 13 1 0.16 0.03 -0.07 0.16 0.00 -0.07 0.58 0.07 -0.15 14 6 0.01 -0.03 0.00 -0.02 -0.02 0.01 -0.02 -0.07 0.01 15 1 -0.07 -0.02 0.05 -0.08 -0.02 0.02 -0.28 -0.06 0.08 16 1 0.05 0.07 -0.06 -0.05 -0.06 0.01 0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 1361.2560 1390.2184 1493.8225 Red. masses -- 1.2240 1.3273 1.1765 Frc consts -- 1.3363 1.5114 1.5469 IR Inten -- 1.4738 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 0.00 0.00 -0.01 -0.02 0.00 2 1 -0.29 -0.06 0.08 0.06 0.00 0.01 0.41 -0.03 -0.11 3 1 -0.03 -0.05 0.02 0.04 0.07 -0.04 0.23 0.42 -0.08 4 6 0.01 0.05 -0.01 -0.01 0.00 0.01 -0.08 -0.01 0.02 5 1 0.56 0.06 -0.15 0.05 0.00 0.00 0.18 -0.02 -0.06 6 6 0.02 0.02 0.01 -0.11 0.03 -0.02 0.02 0.01 0.01 7 1 -0.07 0.01 -0.03 0.39 0.02 0.14 0.04 -0.14 -0.03 8 1 -0.20 0.05 -0.02 0.49 -0.02 0.25 -0.07 0.00 -0.14 9 6 0.02 0.02 0.01 0.11 -0.03 0.02 -0.02 -0.01 -0.01 10 1 -0.07 0.01 -0.03 -0.39 -0.02 -0.14 -0.04 0.14 0.03 11 1 -0.20 0.05 -0.02 -0.49 0.02 -0.25 0.07 0.00 0.14 12 6 0.01 0.05 -0.01 0.01 0.00 -0.01 0.08 0.01 -0.02 13 1 0.56 0.06 -0.15 -0.05 0.00 0.00 -0.18 0.02 0.06 14 6 -0.03 -0.07 0.01 -0.01 0.00 0.00 0.01 0.02 0.00 15 1 -0.29 -0.06 0.08 -0.06 0.00 -0.01 -0.41 0.03 0.11 16 1 -0.03 -0.05 0.02 -0.04 -0.07 0.04 -0.23 -0.42 0.08 28 29 30 A A A Frequencies -- 1497.4971 1528.3256 1541.1841 Red. masses -- 1.1824 1.1005 1.1014 Frc consts -- 1.5623 1.5145 1.5414 IR Inten -- 2.4398 0.0000 8.5320 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 0.00 0.00 0.00 2 1 -0.41 0.03 0.11 -0.09 0.01 0.02 0.06 0.00 -0.01 3 1 -0.23 -0.43 0.08 -0.05 -0.09 0.02 0.03 0.05 -0.02 4 6 0.07 0.01 -0.02 0.02 0.00 0.00 -0.01 0.00 0.00 5 1 -0.20 0.02 0.06 -0.03 0.00 -0.01 0.01 0.00 0.02 6 6 -0.03 -0.01 0.00 -0.03 0.04 0.04 0.02 -0.04 -0.05 7 1 -0.02 0.09 0.03 0.02 -0.47 -0.10 0.01 0.48 0.10 8 1 0.08 -0.01 0.07 0.20 -0.01 -0.45 -0.15 0.01 0.47 9 6 -0.03 -0.01 0.00 0.03 -0.04 -0.04 0.02 -0.04 -0.05 10 1 -0.02 0.09 0.03 -0.02 0.47 0.10 0.01 0.48 0.10 11 1 0.08 -0.01 0.07 -0.20 0.01 0.45 -0.15 0.01 0.47 12 6 0.07 0.01 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 13 1 -0.20 0.02 0.06 0.03 0.00 0.01 0.01 0.00 0.02 14 6 0.02 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 15 1 -0.41 0.03 0.11 0.09 -0.01 -0.02 0.06 0.00 -0.01 16 1 -0.23 -0.43 0.08 0.05 0.09 -0.02 0.03 0.05 -0.02 31 32 33 A A A Frequencies -- 1724.6283 1728.1102 3017.4232 Red. masses -- 4.3764 4.4513 1.0600 Frc consts -- 7.6693 7.8321 5.6861 IR Inten -- 0.0000 19.4932 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 0.18 0.08 0.31 -0.18 -0.07 0.00 -0.01 0.00 3 1 0.02 -0.33 0.00 -0.03 0.32 0.00 0.00 0.00 0.00 4 6 -0.26 -0.10 0.08 0.27 0.10 -0.08 0.00 0.00 0.00 5 1 0.24 -0.14 -0.06 -0.25 0.14 0.06 0.00 0.01 0.00 6 6 0.03 0.01 -0.01 -0.05 -0.01 0.01 0.01 -0.01 -0.04 7 1 0.11 -0.04 0.01 -0.07 0.04 0.01 -0.18 -0.16 0.57 8 1 -0.10 0.01 0.02 0.13 -0.02 0.00 0.04 0.33 -0.03 9 6 -0.03 -0.01 0.01 -0.05 -0.01 0.01 -0.01 0.01 0.04 10 1 -0.11 0.04 -0.01 -0.08 0.04 0.01 0.18 0.16 -0.57 11 1 0.10 -0.01 -0.02 0.13 -0.02 0.00 -0.04 -0.33 0.03 12 6 0.26 0.10 -0.08 0.27 0.10 -0.08 0.00 0.00 0.00 13 1 -0.24 0.14 0.06 -0.25 0.14 0.06 0.00 -0.01 0.00 14 6 -0.22 -0.12 0.06 -0.22 -0.12 0.06 0.00 0.00 0.00 15 1 0.31 -0.18 -0.08 0.31 -0.18 -0.07 0.00 0.01 0.00 16 1 -0.02 0.33 0.00 -0.03 0.32 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3027.6073 3057.8389 3080.5654 Red. masses -- 1.0599 1.0966 1.1015 Frc consts -- 5.7240 6.0411 6.1586 IR Inten -- 59.2137 0.0000 36.5453 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 -0.13 0.01 6 6 0.01 -0.02 -0.04 0.01 0.06 -0.03 -0.01 -0.05 0.03 7 1 -0.17 -0.15 0.54 -0.10 -0.07 0.30 0.11 0.08 -0.36 8 1 0.04 0.39 -0.03 -0.06 -0.62 0.02 0.06 0.57 -0.01 9 6 0.01 -0.02 -0.04 -0.01 -0.06 0.03 -0.01 -0.05 0.03 10 1 -0.17 -0.15 0.54 0.10 0.07 -0.30 0.11 0.08 -0.36 11 1 0.04 0.39 -0.03 0.06 0.62 -0.02 0.06 0.57 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 -0.13 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 37 38 39 A A A Frequencies -- 3138.0797 3139.3888 3158.8502 Red. masses -- 1.0824 1.0823 1.0690 Frc consts -- 6.2802 6.2848 6.2849 IR Inten -- 0.0001 59.9650 13.7203 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 0.11 -0.01 0.00 0.11 -0.01 -0.01 -0.54 0.03 3 1 0.16 -0.09 -0.04 0.16 -0.10 -0.04 -0.33 0.20 0.08 4 6 0.00 -0.06 0.00 0.00 -0.06 0.00 -0.01 -0.02 0.00 5 1 0.00 0.67 -0.03 0.00 0.66 -0.03 0.00 0.19 -0.01 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.01 0.01 -0.03 0.02 0.01 -0.06 0.01 0.00 -0.01 8 1 0.00 0.05 0.00 0.01 0.11 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 0.03 0.02 0.01 -0.06 0.01 0.00 -0.02 11 1 0.00 -0.05 0.00 0.01 0.11 0.00 0.00 0.01 0.00 12 6 0.00 0.06 0.00 0.00 -0.06 0.00 -0.01 -0.02 0.00 13 1 0.00 -0.67 0.03 0.00 0.66 -0.03 0.00 0.19 -0.01 14 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.03 -0.01 15 1 0.00 -0.11 0.01 0.00 0.11 -0.01 -0.01 -0.55 0.03 16 1 -0.16 0.09 0.04 0.16 -0.09 -0.04 -0.34 0.21 0.08 40 41 42 A A A Frequencies -- 3159.0637 3243.7169 3243.7621 Red. masses -- 1.0691 1.1140 1.1140 Frc consts -- 6.2860 6.9057 6.9060 IR Inten -- 0.0011 0.1272 56.2842 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.01 0.04 -0.05 -0.01 -0.04 0.06 0.01 2 1 0.01 0.55 -0.03 0.02 0.40 -0.02 -0.02 -0.45 0.03 3 1 0.34 -0.21 -0.08 -0.45 0.25 0.11 0.49 -0.28 -0.12 4 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 0.00 -0.19 0.01 0.00 0.08 0.00 0.00 -0.09 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 0.01 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 11 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 12 6 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.00 0.19 -0.01 0.00 -0.09 0.00 0.00 -0.08 0.00 14 6 0.03 0.03 -0.01 -0.04 0.06 0.01 -0.04 0.05 0.01 15 1 -0.01 -0.54 0.03 -0.02 -0.44 0.03 -0.02 -0.41 0.02 16 1 -0.33 0.20 0.08 0.49 -0.28 -0.12 0.45 -0.25 -0.11 ------------------- - 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 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 111.271421359.652751380.78642 X 0.99998 0.00359 -0.00546 Y -0.00353 0.99994 0.01037 Z 0.00550 -0.01035 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.77840 0.06370 0.06273 Rotational constants (GHZ): 16.21927 1.32735 1.30704 Zero-point vibrational energy 376654.0 (Joules/Mol) 90.02247 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 103.45 114.98 168.13 322.75 510.64 (Kelvin) 579.22 678.21 910.49 978.36 1160.58 1362.37 1375.68 1403.00 1405.98 1462.49 1490.08 1506.58 1520.39 1565.59 1757.21 1819.55 1901.78 1918.24 1954.48 1958.54 2000.21 2149.27 2154.56 2198.92 2217.42 2481.35 2486.36 4341.39 4356.05 4399.54 4432.24 4514.99 4516.87 4544.88 4545.18 4666.98 4667.04 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 17.881 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 0.355022D-51 -51.449744 -118.467414 Total V=0 0.344433D+15 14.537105 33.472921 Vib (Bot) 0.742408D-64 -64.129357 -147.663302 Vib (Bot) 1 0.286772D+01 0.457537 1.053518 Vib (Bot) 2 0.257714D+01 0.411138 0.946681 Vib (Bot) 3 0.175005D+01 0.243051 0.559645 Vib (Bot) 4 0.880177D+00 -0.055430 -0.127633 Vib (Bot) 5 0.518184D+00 -0.285516 -0.657425 Vib (Bot) 6 0.441904D+00 -0.354672 -0.816662 Vib (Bot) 7 0.357417D+00 -0.446825 -1.028852 Vib (V=0) 0.720264D+02 1.857492 4.277033 Vib (V=0) 1 0.341098D+01 0.532880 1.227001 Vib (V=0) 2 0.312520D+01 0.494877 1.139497 Vib (V=0) 3 0.232008D+01 0.365502 0.841600 Vib (V=0) 4 0.151228D+01 0.179632 0.413619 Vib (V=0) 5 0.122008D+01 0.086388 0.198916 Vib (V=0) 6 0.116729D+01 0.067180 0.154687 Vib (V=0) 7 0.111461D+01 0.047123 0.108506 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.163612D+06 5.213815 12.005254 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052014 -0.000007854 -0.000000631 2 1 -0.000014429 0.000002510 -0.000004327 3 1 -0.000020555 0.000011594 -0.000009853 4 6 -0.000119941 -0.000034827 0.000063396 5 1 0.000030520 0.000009111 -0.000024983 6 6 0.000114784 0.000081366 -0.000094518 7 1 -0.000004394 -0.000004130 0.000020778 8 1 -0.000008968 -0.000026053 0.000020091 9 6 -0.000115522 -0.000080494 0.000095119 10 1 0.000004534 0.000004017 -0.000021166 11 1 0.000009253 0.000025248 -0.000020079 12 6 0.000119714 0.000035494 -0.000063416 13 1 -0.000030640 -0.000009390 0.000025050 14 6 -0.000051058 0.000007343 0.000000241 15 1 0.000014357 -0.000002223 0.000004395 16 1 0.000020330 -0.000011712 0.000009903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119941 RMS 0.000047994 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 0.12012 Eigenvalues --- 0.13596 0.14660 0.15805 0.17911 0.18012 Eigenvalues --- 0.21117 0.22415 0.24476 0.31158 0.43145 Eigenvalues --- 0.51049 0.57993 0.58251 0.68761 0.74398 Eigenvalues --- 0.81421 0.82301 0.83819 0.95227 0.96619 Eigenvalues --- 1.48428 1.48452 Angle between quadratic step and forces= 65.65 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000013 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.68458 0.00005 0.00000 -0.00013 -0.00012 -5.68471 Y1 0.38356 -0.00001 0.00000 -0.00002 -0.00003 0.38353 Z1 0.28495 0.00000 0.00000 0.00005 0.00013 0.28508 X2 -5.75815 -0.00001 0.00000 -0.00027 -0.00027 -5.75842 Y2 2.43472 0.00000 0.00000 0.00001 0.00000 2.43472 Z2 0.39919 0.00000 0.00000 -0.00038 -0.00030 0.39889 X3 -7.42959 -0.00002 0.00000 -0.00043 -0.00042 -7.43001 Y3 -0.61328 0.00001 0.00000 0.00030 0.00029 -0.61299 Z3 0.70051 -0.00001 0.00000 -0.00028 -0.00018 0.70033 X4 -3.56039 -0.00012 0.00000 -0.00014 -0.00014 -3.56053 Y4 -0.83720 -0.00003 0.00000 -0.00007 -0.00007 -0.83727 Z4 -0.34202 0.00006 0.00000 0.00034 0.00039 -0.34163 X5 -3.57239 0.00003 0.00000 0.00044 0.00044 -3.57195 Y5 -2.89823 0.00001 0.00000 -0.00003 -0.00003 -2.89826 Z5 -0.43126 -0.00002 0.00000 -0.00001 0.00004 -0.43122 X6 -1.06490 0.00011 0.00000 0.00010 0.00008 -1.06481 Y6 0.40429 0.00008 0.00000 0.00015 0.00015 0.40444 Z6 -0.92803 -0.00009 0.00000 -0.00001 0.00001 -0.92803 X7 -0.46282 0.00000 0.00000 -0.00014 -0.00018 -0.46301 Y7 -0.09034 0.00000 0.00000 0.00004 0.00004 -0.09030 Z7 -2.85576 0.00002 0.00000 0.00004 0.00005 -2.85571 X8 -1.27648 -0.00001 0.00000 -0.00011 -0.00012 -1.27660 Y8 2.46893 -0.00003 0.00000 0.00003 0.00003 2.46896 Z8 -0.88002 0.00002 0.00000 0.00042 0.00043 -0.87959 X9 1.06489 -0.00012 0.00000 -0.00009 -0.00008 1.06481 Y9 -0.40429 -0.00008 0.00000 -0.00016 -0.00016 -0.40444 Z9 0.92801 0.00010 0.00000 0.00003 0.00001 0.92803 X10 0.46282 0.00000 0.00000 0.00015 0.00019 0.46301 Y10 0.09035 0.00000 0.00000 -0.00005 -0.00005 0.09030 Z10 2.85574 -0.00002 0.00000 -0.00002 -0.00003 2.85572 X11 1.27647 0.00001 0.00000 0.00011 0.00013 1.27660 Y11 -2.46892 0.00003 0.00000 -0.00003 -0.00003 -2.46896 Z11 0.88001 -0.00002 0.00000 -0.00040 -0.00042 0.87959 X12 3.56039 0.00012 0.00000 0.00014 0.00014 3.56053 Y12 0.83720 0.00004 0.00000 0.00007 0.00007 0.83727 Z12 0.34201 -0.00006 0.00000 -0.00033 -0.00038 0.34163 X13 3.57239 -0.00003 0.00000 -0.00044 -0.00044 3.57195 Y13 2.89823 -0.00001 0.00000 0.00003 0.00003 2.89826 Z13 0.43122 0.00003 0.00000 0.00004 0.00000 0.43122 X14 5.68459 -0.00005 0.00000 0.00012 0.00012 5.68471 Y14 -0.38356 0.00001 0.00000 0.00003 0.00003 -0.38353 Z14 -0.28492 0.00000 0.00000 -0.00008 -0.00015 -0.28508 X15 5.75816 0.00001 0.00000 0.00026 0.00026 5.75842 Y15 -2.43472 0.00000 0.00000 0.00000 0.00001 -2.43472 Z15 -0.39914 0.00000 0.00000 0.00033 0.00025 -0.39889 X16 7.42960 0.00002 0.00000 0.00042 0.00041 7.43001 Y16 0.61327 -0.00001 0.00000 -0.00029 -0.00029 0.61299 Z16 -0.70047 0.00001 0.00000 0.00024 0.00015 -0.70033 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.000441 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-1.003855D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-278|Freq|RB3LYP|6-31G|C6H10|DK2710|27-Nov-2012|0||# freq b3lyp/6-31g geom=connectivity||Title Card Required||0,1|C,-3.008151,0 .202969,0.150788|H,-3.047081,1.288396,0.211243|H,-3.931568,-0.324533,0 .370692|C,-1.884078,-0.443027,-0.180988|H,-1.890429,-1.533676,-0.22821 3|C,-0.563519,0.213942,-0.491093|H,-0.244916,-0.047807,-1.511203|H,-0. 675483,1.306501,-0.465689|C,0.563517,-0.21394,0.491083|H,0.244912,0.04 781,1.511193|H,0.675478,-1.306498,0.46568|C,1.884077,0.443027,0.180982 |H,1.890427,1.533677,0.228194|C,3.008154,-0.202971,-0.150774|H,3.04708 7,-1.288399,-0.211217|H,3.931573,0.32453,-0.370674||Version=EM64W-G09R evC.01|State=1-A|HF=-234.5597042|RMSD=2.229e-009|RMSF=4.799e-005|ZeroP oint=0.1434599|Thermal=0.1507502|Dipole=-0.0000006,-0.0000005,-0.00000 04|DipoleDeriv=-0.1480415,0.0664096,-0.0731414,0.0385764,0.1064547,-0. 0055031,-0.0530481,0.0058498,-0.3225866,0.0591771,-0.0301674,0.0243802 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Job cpu time: 0 days 0 hours 2 minutes 15.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 12:40:03 2012.