Entering Link 1 = C:\G09W\l1.exe PID= 4792. 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 30-Oct-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\jt2010\Desktop\3rdyearlab\Module 3\react_DFT_freq ------------------------------------- # freq b3lyp/6-31+g 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=6,7=10,11=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; -------------- react_DFT_freq -------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.06737 -0.25874 -0.73006 H 0.86211 0.31881 -1.22612 H -0.86271 -0.05441 -1.27872 C -0.06737 0.25874 0.73006 H 0.86271 0.05441 1.27872 H -0.86211 -0.31881 1.22612 C -0.38856 1.73023 0.79804 C 0.37326 2.66298 1.38902 H -1.31901 2.03359 0.31321 H 0.08959 3.71155 1.40193 H 1.3082 2.40809 1.88437 C 0.38856 -1.73023 -0.79804 C -0.37326 -2.66298 -1.38902 H 1.31901 -2.03359 -0.31321 H -0.08959 -3.71155 -1.40193 H -1.3082 -2.40809 -1.88437 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 0.067368 -0.258736 -0.730061 2 1 0 0.862108 0.318812 -1.226123 3 1 0 -0.862713 -0.054405 -1.278715 4 6 0 -0.067368 0.258736 0.730061 5 1 0 0.862713 0.054405 1.278715 6 1 0 -0.862108 -0.318812 1.226123 7 6 0 -0.388561 1.730227 0.798043 8 6 0 0.373264 2.662975 1.389023 9 1 0 -1.319005 2.033594 0.313214 10 1 0 0.089588 3.711548 1.401928 11 1 0 1.308196 2.408086 1.884367 12 6 0 0.388561 -1.730227 -0.798043 13 6 0 -0.373264 -2.662975 -1.389023 14 1 0 1.319005 -2.033594 -0.313214 15 1 0 -0.089588 -3.711548 -1.401928 16 1 0 -1.308196 -2.408086 -1.884367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100568 0.000000 3 H 1.099010 1.765521 0.000000 4 C 1.554956 2.166608 2.183074 0.000000 5 H 2.183074 2.518755 3.086970 1.099010 0.000000 6 H 2.166608 3.064799 2.518755 1.100568 1.765521 7 C 2.549303 2.766498 2.778967 1.507671 2.145952 8 C 3.622221 3.545851 4.003576 2.531551 2.656382 9 H 2.874931 3.172899 2.664992 2.211442 3.099883 10 H 4.506554 4.360516 4.719653 3.521072 3.740000 11 H 3.935331 3.773488 4.558705 2.800768 2.470847 12 C 1.507671 2.146173 2.145952 2.549303 2.778967 13 C 2.531551 3.231677 2.656382 3.622221 4.003576 14 H 2.211442 2.564366 3.099883 2.874931 2.664992 15 H 3.521072 4.144929 3.740000 4.506554 4.719653 16 H 2.800768 3.546756 2.470847 3.935331 4.558705 6 7 8 9 10 6 H 0.000000 7 C 2.146173 0.000000 8 C 3.231677 1.341512 0.000000 9 H 2.564366 1.092161 2.101728 0.000000 10 H 4.144929 2.125779 1.086344 2.446418 0.000000 11 H 3.546756 2.125694 1.088316 3.083983 1.848450 12 C 2.766498 3.889235 4.907516 4.279839 5.877259 13 C 3.545851 4.907516 6.053147 5.084270 6.974108 14 H 3.172899 4.279839 5.084270 4.888101 6.120444 15 H 4.360516 5.877259 6.974108 6.120444 7.937006 16 H 3.773488 5.016641 6.265624 4.955603 7.085440 11 12 13 14 15 11 H 0.000000 12 C 5.016641 0.000000 13 C 6.265624 1.341512 0.000000 14 H 4.955603 1.092161 2.101728 0.000000 15 H 7.085440 2.125779 1.086344 2.446418 0.000000 16 H 6.651645 2.125694 1.088316 3.083983 1.848450 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067368 -0.258736 -0.730061 2 1 0 0.862108 0.318812 -1.226123 3 1 0 -0.862713 -0.054405 -1.278715 4 6 0 -0.067368 0.258736 0.730061 5 1 0 0.862713 0.054405 1.278715 6 1 0 -0.862108 -0.318812 1.226123 7 6 0 -0.388561 1.730227 0.798043 8 6 0 0.373264 2.662975 1.389023 9 1 0 -1.319005 2.033594 0.313214 10 1 0 0.089588 3.711548 1.401928 11 1 0 1.308196 2.408086 1.884367 12 6 0 0.388561 -1.730227 -0.798043 13 6 0 -0.373264 -2.662975 -1.389023 14 1 0 1.319005 -2.033594 -0.313214 15 1 0 -0.089588 -3.711548 -1.401928 16 1 0 -1.308196 -2.408086 -1.884367 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3011639 1.3224663 1.3015352 Standard basis: 6-31+G (6D, 7F) There are 49 symmetry adapted basis functions of AG symmetry. There are 49 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.7651957562 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 49 49 NBsUse= 98 1.00D-06 NBFU= 49 49 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=12873910. SCF Done: E(RB3LYP) = -234.571116996 A.U. after 11 cycles Convg = 0.7605D-09 -V/T = 2.0064 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 98 NOA= 23 NOB= 23 NVA= 75 NVB= 75 **** Warning!!: The largest alpha MO coefficient is 0.47281165D+02 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=12573324. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 27 vectors produced by pass 0 Test12= 6.39D-15 3.70D-09 XBig12= 7.31D+01 5.15D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 6.39D-15 3.70D-09 XBig12= 8.29D+00 5.69D-01. 27 vectors produced by pass 2 Test12= 6.39D-15 3.70D-09 XBig12= 2.21D-01 6.00D-02. 27 vectors produced by pass 3 Test12= 6.39D-15 3.70D-09 XBig12= 1.10D-03 3.93D-03. 27 vectors produced by pass 4 Test12= 6.39D-15 3.70D-09 XBig12= 4.20D-06 2.57D-04. 18 vectors produced by pass 5 Test12= 6.39D-15 3.70D-09 XBig12= 6.29D-09 9.20D-06. 4 vectors produced by pass 6 Test12= 6.39D-15 3.70D-09 XBig12= 6.74D-12 3.34D-07. 2 vectors produced by pass 7 Test12= 6.39D-15 3.70D-09 XBig12= 3.18D-14 2.73D-08. Inverted reduced A of dimension 159 with in-core refinement. Isotropic polarizability for W= 0.000000 74.14 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 (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.19679 -10.19678 -10.19149 -10.19138 -10.18306 Alpha occ. eigenvalues -- -10.18305 -0.82015 -0.78132 -0.72176 -0.64200 Alpha occ. eigenvalues -- -0.56633 -0.55789 -0.48499 -0.46975 -0.45109 Alpha occ. eigenvalues -- -0.41243 -0.41160 -0.38963 -0.35976 -0.34635 Alpha occ. eigenvalues -- -0.33884 -0.27024 -0.25750 Alpha virt. eigenvalues -- -0.00335 0.00048 0.01248 0.01997 0.02503 Alpha virt. eigenvalues -- 0.03835 0.03980 0.05045 0.06669 0.06945 Alpha virt. eigenvalues -- 0.07678 0.08224 0.08273 0.10324 0.10584 Alpha virt. eigenvalues -- 0.11078 0.11858 0.12375 0.15088 0.15413 Alpha virt. eigenvalues -- 0.16059 0.16785 0.18520 0.18860 0.20410 Alpha virt. eigenvalues -- 0.20456 0.22146 0.22682 0.24072 0.24687 Alpha virt. eigenvalues -- 0.25278 0.26914 0.27245 0.27371 0.28237 Alpha virt. eigenvalues -- 0.33730 0.35723 0.37219 0.37895 0.41237 Alpha virt. eigenvalues -- 0.42953 0.61753 0.62996 0.66854 0.67659 Alpha virt. eigenvalues -- 0.68502 0.69259 0.69393 0.71867 0.74617 Alpha virt. eigenvalues -- 0.75678 0.77021 0.81386 0.82575 0.86474 Alpha virt. eigenvalues -- 0.86499 0.93062 0.95990 0.98742 1.00454 Alpha virt. eigenvalues -- 1.01516 1.05831 1.07417 1.07574 1.10144 Alpha virt. eigenvalues -- 1.11662 1.16544 1.16656 1.21279 1.28334 Alpha virt. eigenvalues -- 1.28520 1.37446 1.38439 1.42715 1.64647 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.186985 0.405323 0.412116 -0.229856 -0.052375 -0.082167 2 H 0.405323 0.533630 -0.034652 -0.082167 -0.004732 0.004804 3 H 0.412116 -0.034652 0.546321 -0.052375 0.004473 -0.004732 4 C -0.229856 -0.082167 -0.052375 6.186985 0.412116 0.405323 5 H -0.052375 -0.004732 0.004473 0.412116 0.546321 -0.034652 6 H -0.082167 0.004804 -0.004732 0.405323 -0.034652 0.533630 7 C 0.048366 0.009768 -0.005865 -0.007744 -0.091935 -0.023472 8 C -0.011294 -0.001682 0.008193 0.019970 0.018794 -0.014970 9 H 0.019748 -0.000352 0.002309 -0.056683 0.004010 -0.002545 10 H 0.000763 -0.000043 0.000014 0.014018 0.000213 -0.000168 11 H 0.004221 0.000023 -0.000001 0.015430 0.003346 0.000146 12 C -0.007744 -0.023472 -0.091935 0.048366 -0.005865 0.009768 13 C 0.019970 -0.014970 0.018794 -0.011294 0.008193 -0.001682 14 H -0.056683 -0.002545 0.004010 0.019748 0.002309 -0.000352 15 H 0.014018 -0.000168 0.000213 0.000763 0.000014 -0.000043 16 H 0.015430 0.000146 0.003346 0.004221 -0.000001 0.000023 7 8 9 10 11 12 1 C 0.048366 -0.011294 0.019748 0.000763 0.004221 -0.007744 2 H 0.009768 -0.001682 -0.000352 -0.000043 0.000023 -0.023472 3 H -0.005865 0.008193 0.002309 0.000014 -0.000001 -0.091935 4 C -0.007744 0.019970 -0.056683 0.014018 0.015430 0.048366 5 H -0.091935 0.018794 0.004010 0.000213 0.003346 -0.005865 6 H -0.023472 -0.014970 -0.002545 -0.000168 0.000146 0.009768 7 C 5.384445 0.430409 0.302827 -0.050279 -0.131784 -0.100454 8 C 0.430409 5.116676 0.021379 0.384459 0.443862 0.011120 9 H 0.302827 0.021379 0.546315 -0.005423 0.004287 -0.000025 10 H -0.050279 0.384459 -0.005423 0.522877 -0.032604 -0.000135 11 H -0.131784 0.443862 0.004287 -0.032604 0.527426 0.002349 12 C -0.100454 0.011120 -0.000025 -0.000135 0.002349 5.384445 13 C 0.011120 0.002085 0.000767 0.000070 -0.000232 0.430409 14 H -0.000025 0.000767 -0.000001 0.000000 -0.000002 0.302827 15 H -0.000135 0.000070 0.000000 0.000000 0.000000 -0.050279 16 H 0.002349 -0.000232 -0.000002 0.000000 0.000000 -0.131784 13 14 15 16 1 C 0.019970 -0.056683 0.014018 0.015430 2 H -0.014970 -0.002545 -0.000168 0.000146 3 H 0.018794 0.004010 0.000213 0.003346 4 C -0.011294 0.019748 0.000763 0.004221 5 H 0.008193 0.002309 0.000014 -0.000001 6 H -0.001682 -0.000352 -0.000043 0.000023 7 C 0.011120 -0.000025 -0.000135 0.002349 8 C 0.002085 0.000767 0.000070 -0.000232 9 H 0.000767 -0.000001 0.000000 -0.000002 10 H 0.000070 0.000000 0.000000 0.000000 11 H -0.000232 -0.000002 0.000000 0.000000 12 C 0.430409 0.302827 -0.050279 -0.131784 13 C 5.116676 0.021379 0.384459 0.443862 14 H 0.021379 0.546315 -0.005423 0.004287 15 H 0.384459 -0.005423 0.522877 -0.032604 16 H 0.443862 0.004287 -0.032604 0.527426 Mulliken atomic charges: 1 1 C -0.686820 2 H 0.211088 3 H 0.189772 4 C -0.686820 5 H 0.189772 6 H 0.211088 7 C 0.222409 8 C -0.429608 9 H 0.163389 10 H 0.166239 11 H 0.163532 12 C 0.222409 13 C -0.429608 14 H 0.163389 15 H 0.166239 16 H 0.163532 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.285961 4 C -0.285961 7 C 0.385798 8 C -0.099838 12 C 0.385798 13 C -0.099838 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.077852 2 H -0.022647 3 H -0.031198 4 C 0.077852 5 H -0.031198 6 H -0.022647 7 C 0.059557 8 C -0.153359 9 H 0.005622 10 H 0.028978 11 H 0.035196 12 C 0.059557 13 C -0.153359 14 H 0.005622 15 H 0.028978 16 H 0.035196 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.024006 2 H 0.000000 3 H 0.000000 4 C 0.024006 5 H 0.000000 6 H 0.000000 7 C 0.065179 8 C -0.089185 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.065179 13 C -0.089185 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 937.3589 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= -38.1548 YY= -39.4090 ZZ= -42.0608 XY= -0.6042 XZ= 2.4250 YZ= -0.2118 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7201 YY= 0.4658 ZZ= -2.1859 XY= -0.6042 XZ= 2.4250 YZ= -0.2118 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -107.6768 YYYY= -862.4615 ZZZZ= -357.0877 XXXY= -16.3314 XXXZ= -10.1232 YYYX= -26.3094 YYYZ= -191.7073 ZZZX= -3.3629 ZZZY= -236.1299 XXYY= -171.4164 XXZZ= -70.0922 YYZZ= -217.1066 XXYZ= -70.5457 YYXZ= 6.8127 ZZXY= 8.3363 N-N= 2.107651957562D+02 E-N=-9.638351550401D+02 KE= 2.330839269612D+02 Symmetry AG KE= 1.181089035959D+02 Symmetry AU KE= 1.149750233653D+02 Exact polarizability: 64.851 10.021 92.794 9.539 17.896 64.781 Approx polarizability: 94.522 20.405 113.347 18.948 20.104 82.810 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.0653 -4.1821 -0.0008 -0.0007 -0.0006 18.6726 Low frequencies --- 70.3617 77.2354 115.9442 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 AU AU AG Frequencies -- 70.3617 77.2354 115.9379 Red. masses -- 2.6310 2.6907 2.4328 Frc consts -- 0.0077 0.0095 0.0193 IR Inten -- 0.0158 0.1739 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.12 0.19 -0.02 0.03 -0.13 -0.07 0.02 2 1 -0.02 -0.03 0.14 0.28 -0.11 0.07 -0.23 -0.10 -0.19 3 1 -0.02 0.00 0.10 0.24 0.12 0.00 -0.23 -0.14 0.16 4 6 -0.04 -0.02 0.12 0.19 -0.02 0.03 0.13 0.07 -0.02 5 1 -0.02 0.00 0.10 0.24 0.12 0.00 0.23 0.14 -0.16 6 1 -0.02 -0.03 0.14 0.28 -0.11 0.07 0.23 0.10 0.19 7 6 -0.05 -0.02 0.09 -0.02 -0.06 0.01 0.10 0.06 -0.07 8 6 0.09 0.04 -0.20 -0.17 0.08 -0.03 -0.06 0.07 0.12 9 1 -0.17 -0.08 0.28 -0.09 -0.23 0.03 0.18 0.05 -0.23 10 1 0.08 0.04 -0.23 -0.34 0.03 -0.05 -0.11 0.06 0.11 11 1 0.21 0.10 -0.40 -0.11 0.25 -0.05 -0.15 0.10 0.30 12 6 -0.05 -0.02 0.09 -0.02 -0.06 0.01 -0.10 -0.06 0.07 13 6 0.09 0.04 -0.20 -0.17 0.08 -0.03 0.06 -0.07 -0.12 14 1 -0.17 -0.08 0.28 -0.09 -0.23 0.03 -0.18 -0.05 0.23 15 1 0.08 0.04 -0.23 -0.34 0.03 -0.05 0.11 -0.06 -0.11 16 1 0.21 0.10 -0.40 -0.11 0.25 -0.05 0.15 -0.10 -0.30 4 5 6 AU AG AG Frequencies -- 223.1531 355.3131 400.4097 Red. masses -- 1.7952 2.5788 1.9881 Frc consts -- 0.0527 0.1918 0.1878 IR Inten -- 0.2339 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.13 0.07 -0.08 0.01 0.01 0.09 -0.05 2 1 -0.10 0.05 0.13 0.17 -0.17 0.07 0.15 0.04 0.11 3 1 -0.07 -0.06 0.19 0.15 -0.02 -0.11 0.09 0.30 -0.10 4 6 -0.03 -0.04 0.13 -0.07 0.08 -0.01 -0.01 -0.09 0.05 5 1 -0.07 -0.06 0.19 -0.15 0.02 0.11 -0.09 -0.30 0.10 6 1 -0.10 0.05 0.13 -0.17 0.17 -0.07 -0.15 -0.04 -0.11 7 6 0.07 -0.01 -0.09 -0.02 0.14 0.10 0.12 -0.07 0.07 8 6 -0.02 0.04 -0.04 0.02 0.15 0.07 -0.02 0.10 -0.01 9 1 0.22 0.00 -0.38 -0.14 0.16 0.35 0.17 -0.11 -0.06 10 1 0.04 0.06 -0.30 -0.09 0.12 0.24 -0.18 0.06 -0.28 11 1 -0.17 0.06 0.26 0.15 0.21 -0.15 -0.05 0.35 0.16 12 6 0.07 -0.01 -0.09 0.02 -0.14 -0.10 -0.12 0.07 -0.07 13 6 -0.02 0.04 -0.04 -0.02 -0.15 -0.07 0.02 -0.10 0.01 14 1 0.22 0.00 -0.38 0.14 -0.16 -0.35 -0.17 0.11 0.06 15 1 0.04 0.06 -0.30 0.09 -0.12 -0.24 0.18 -0.06 0.28 16 1 -0.17 0.06 0.26 -0.15 -0.21 0.15 0.05 -0.35 -0.16 7 8 9 AU AG AU Frequencies -- 470.7994 629.2189 676.5739 Red. masses -- 1.9476 1.5323 1.4603 Frc consts -- 0.2543 0.3574 0.3938 IR Inten -- 2.4619 0.0000 33.9352 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.07 0.07 0.01 -0.01 -0.05 0.00 0.00 0.06 2 1 0.21 -0.04 0.19 -0.12 0.14 -0.09 -0.13 0.17 0.05 3 1 0.15 0.32 0.02 -0.07 -0.14 0.04 -0.08 -0.03 0.19 4 6 0.06 0.07 0.07 -0.01 0.01 0.05 0.00 0.00 0.06 5 1 0.15 0.32 0.02 0.07 0.14 -0.04 -0.08 -0.03 0.19 6 1 0.21 -0.04 0.19 0.12 -0.14 0.09 -0.13 0.17 0.05 7 6 -0.11 0.04 -0.06 -0.09 0.04 0.10 0.05 0.02 -0.12 8 6 0.01 -0.10 -0.02 0.02 0.04 0.00 -0.02 -0.02 0.01 9 1 -0.06 0.04 -0.15 0.08 0.12 -0.17 -0.11 -0.06 0.14 10 1 0.28 -0.03 0.03 0.33 0.12 -0.37 -0.22 -0.08 0.45 11 1 -0.08 -0.37 0.00 -0.15 -0.08 0.27 0.14 -0.02 -0.28 12 6 -0.11 0.04 -0.06 0.09 -0.04 -0.10 0.05 0.02 -0.12 13 6 0.01 -0.10 -0.02 -0.02 -0.04 0.00 -0.02 -0.02 0.01 14 1 -0.06 0.04 -0.15 -0.08 -0.12 0.17 -0.11 -0.06 0.14 15 1 0.28 -0.03 0.03 -0.33 -0.12 0.37 -0.22 -0.08 0.45 16 1 -0.08 -0.37 0.00 0.15 0.08 -0.27 0.14 -0.02 -0.28 10 11 12 AU AU AG Frequencies -- 804.4814 944.0331 954.1673 Red. masses -- 1.2279 2.3343 1.5654 Frc consts -- 0.4682 1.2257 0.8397 IR Inten -- 6.7212 0.6778 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 0.00 -0.03 0.18 0.01 -0.06 0.07 -0.10 2 1 0.22 -0.06 0.44 -0.03 0.20 0.03 0.07 -0.01 0.01 3 1 0.20 0.14 -0.39 -0.03 0.20 -0.01 0.00 0.26 -0.11 4 6 -0.08 -0.04 0.00 -0.03 0.18 0.01 0.06 -0.07 0.10 5 1 0.20 0.14 -0.39 -0.03 0.20 -0.01 0.00 -0.26 0.11 6 1 0.22 -0.06 0.44 -0.03 0.20 0.03 -0.07 0.01 -0.01 7 6 0.03 0.01 -0.03 0.05 -0.10 0.02 -0.01 0.04 -0.02 8 6 0.01 0.01 0.01 0.01 -0.12 -0.02 -0.03 0.07 -0.02 9 1 0.02 0.07 0.04 0.08 0.01 0.05 -0.06 -0.21 -0.08 10 1 -0.11 -0.02 0.07 -0.38 -0.22 -0.27 0.26 0.14 0.34 11 1 0.04 0.10 0.00 0.05 0.27 0.10 -0.09 -0.34 -0.09 12 6 0.03 0.01 -0.03 0.05 -0.10 0.02 0.01 -0.04 0.02 13 6 0.01 0.01 0.01 0.01 -0.12 -0.02 0.03 -0.07 0.02 14 1 0.02 0.07 0.04 0.08 0.01 0.05 0.06 0.21 0.08 15 1 -0.11 -0.02 0.07 -0.38 -0.22 -0.27 -0.26 -0.14 -0.34 16 1 0.04 0.10 0.00 0.05 0.27 0.10 0.09 0.34 0.09 13 14 15 AG AU AG Frequencies -- 975.0598 977.2305 1012.0036 Red. masses -- 1.3074 1.3195 1.5431 Frc consts -- 0.7324 0.7424 0.9311 IR Inten -- 0.0000 138.2844 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.00 0.00 0.00 0.06 0.12 0.02 2 1 -0.04 0.07 -0.02 0.00 0.01 0.02 -0.17 0.37 -0.06 3 1 -0.02 -0.06 0.03 0.00 0.01 0.00 -0.07 -0.10 0.14 4 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.06 -0.12 -0.02 5 1 0.02 0.06 -0.03 0.00 0.01 0.00 0.07 0.10 -0.14 6 1 0.04 -0.07 0.02 0.00 0.01 0.02 0.17 -0.37 0.06 7 6 -0.01 0.00 0.02 0.01 0.00 -0.03 -0.02 0.04 -0.03 8 6 0.06 0.01 -0.09 -0.06 -0.02 0.10 0.02 0.03 0.02 9 1 -0.02 0.05 0.07 0.04 0.02 -0.07 0.15 0.22 -0.24 10 1 -0.26 -0.08 0.37 0.21 0.06 -0.37 -0.08 0.01 0.20 11 1 -0.23 -0.02 0.45 0.27 0.08 -0.46 0.17 0.12 -0.23 12 6 0.01 0.00 -0.02 0.01 0.00 -0.03 0.02 -0.04 0.03 13 6 -0.06 -0.01 0.09 -0.06 -0.02 0.10 -0.02 -0.03 -0.02 14 1 0.02 -0.05 -0.07 0.04 0.02 -0.07 -0.15 -0.22 0.24 15 1 0.26 0.08 -0.37 0.21 0.06 -0.37 0.08 -0.01 -0.20 16 1 0.23 0.02 -0.45 0.27 0.08 -0.46 -0.17 -0.12 0.23 16 17 18 AG AU AG Frequencies -- 1032.7763 1038.0754 1052.5180 Red. masses -- 2.4702 1.1233 1.6183 Frc consts -- 1.5524 0.7132 1.0562 IR Inten -- 0.0000 25.2979 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.09 0.23 0.00 -0.01 0.00 0.05 0.05 -0.08 2 1 -0.01 0.07 0.26 0.04 -0.09 -0.04 -0.07 0.16 -0.13 3 1 -0.01 0.23 0.25 -0.02 0.04 0.04 -0.05 -0.11 0.03 4 6 0.04 -0.09 -0.23 0.00 -0.01 0.00 -0.05 -0.05 0.08 5 1 0.01 -0.23 -0.25 -0.02 0.04 0.04 0.05 0.11 -0.03 6 1 0.01 -0.07 -0.26 0.04 -0.09 -0.04 0.07 -0.16 0.13 7 6 -0.01 0.02 -0.01 -0.04 0.00 0.05 0.05 0.03 -0.11 8 6 -0.01 0.05 0.00 0.02 0.00 -0.02 -0.01 0.00 0.04 9 1 -0.16 -0.04 0.23 0.28 0.14 -0.47 -0.28 0.01 0.51 10 1 0.26 0.13 -0.11 -0.18 -0.06 0.23 0.08 0.02 -0.20 11 1 -0.14 -0.13 0.17 0.14 0.09 -0.21 -0.05 0.04 0.15 12 6 0.01 -0.02 0.01 -0.04 0.00 0.05 -0.05 -0.03 0.11 13 6 0.01 -0.05 0.00 0.02 0.00 -0.02 0.01 0.00 -0.04 14 1 0.16 0.04 -0.23 0.28 0.14 -0.47 0.28 -0.01 -0.51 15 1 -0.26 -0.13 0.11 -0.18 -0.06 0.23 -0.08 -0.02 0.20 16 1 0.14 0.13 -0.17 0.14 0.09 -0.21 0.05 -0.04 -0.15 19 20 21 AU AG AU Frequencies -- 1086.6655 1217.5953 1261.5731 Red. masses -- 1.3378 2.1214 1.4007 Frc consts -- 0.9308 1.8530 1.3135 IR Inten -- 10.6997 0.0000 1.5885 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.01 0.14 -0.05 0.04 0.07 -0.03 -0.01 2 1 0.06 -0.25 -0.14 -0.08 0.03 -0.19 -0.12 0.42 0.22 3 1 -0.06 0.21 0.23 -0.01 -0.33 0.17 0.05 -0.39 -0.12 4 6 0.02 -0.07 0.01 -0.14 0.05 -0.04 0.07 -0.03 -0.01 5 1 -0.06 0.21 0.23 0.01 0.33 -0.17 0.05 -0.39 -0.12 6 1 0.06 -0.25 -0.14 0.08 -0.03 0.19 -0.12 0.42 0.22 7 6 -0.04 0.05 -0.05 0.10 -0.10 0.04 -0.08 0.06 0.01 8 6 0.04 -0.03 0.02 -0.04 0.06 -0.01 0.02 -0.04 0.00 9 1 -0.07 0.33 0.17 0.06 -0.31 -0.02 -0.03 0.11 -0.05 10 1 -0.17 -0.08 -0.15 0.22 0.12 0.15 -0.12 -0.08 -0.12 11 1 0.06 0.27 0.13 -0.08 -0.26 -0.09 0.03 0.12 0.06 12 6 -0.04 0.05 -0.05 -0.10 0.10 -0.04 -0.08 0.06 0.01 13 6 0.04 -0.03 0.02 0.04 -0.06 0.01 0.02 -0.04 0.00 14 1 -0.07 0.33 0.17 -0.06 0.31 0.02 -0.03 0.11 -0.05 15 1 -0.17 -0.08 -0.15 -0.22 -0.12 -0.15 -0.12 -0.08 -0.12 16 1 0.06 0.27 0.13 0.08 0.26 0.09 0.03 0.12 0.06 22 23 24 AU AG AG Frequencies -- 1320.7098 1329.8055 1354.2218 Red. masses -- 1.2755 1.1044 1.2566 Frc consts -- 1.3108 1.1507 1.3578 IR Inten -- 0.6357 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.07 0.04 0.03 0.00 -0.03 -0.01 -0.01 2 1 -0.07 0.35 0.27 0.06 -0.33 -0.39 -0.02 0.11 0.14 3 1 -0.10 0.38 0.29 -0.08 0.28 0.30 0.02 -0.04 -0.10 4 6 0.01 -0.05 -0.07 -0.04 -0.03 0.00 0.03 0.01 0.01 5 1 -0.10 0.38 0.29 0.08 -0.28 -0.30 -0.02 0.04 0.10 6 1 -0.07 0.35 0.27 -0.06 0.33 0.39 0.02 -0.11 -0.14 7 6 0.01 -0.04 0.03 0.00 0.02 0.02 0.06 -0.02 0.02 8 6 -0.02 0.02 -0.01 -0.02 -0.02 -0.02 -0.07 0.00 -0.04 9 1 0.07 0.15 0.04 0.04 0.17 0.02 0.16 0.54 0.19 10 1 0.09 0.05 0.02 -0.06 -0.03 -0.04 -0.01 0.01 0.00 11 1 -0.04 -0.07 -0.01 -0.04 -0.08 -0.03 -0.11 -0.26 -0.11 12 6 0.01 -0.04 0.03 0.00 -0.02 -0.02 -0.06 0.02 -0.02 13 6 -0.02 0.02 -0.01 0.02 0.02 0.02 0.07 0.00 0.04 14 1 0.07 0.15 0.04 -0.04 -0.17 -0.02 -0.16 -0.54 -0.19 15 1 0.09 0.05 0.02 0.06 0.03 0.04 0.01 -0.01 0.00 16 1 -0.04 -0.07 -0.01 0.04 0.08 0.03 0.11 0.26 0.11 25 26 27 AU AG AG Frequencies -- 1356.4115 1383.7086 1486.0476 Red. masses -- 1.2272 1.3202 1.1787 Frc consts -- 1.3303 1.4893 1.5336 IR Inten -- 1.1983 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.03 -0.10 -0.05 0.00 -0.01 -0.02 2 1 0.02 -0.06 -0.05 -0.04 0.29 0.30 0.10 -0.09 0.07 3 1 0.04 -0.17 -0.08 -0.13 0.34 0.40 -0.08 0.01 0.13 4 6 0.01 0.01 0.02 -0.03 0.10 0.05 0.00 0.01 0.02 5 1 0.04 -0.17 -0.08 0.13 -0.34 -0.40 0.08 -0.01 -0.13 6 1 0.02 -0.06 -0.05 0.04 -0.29 -0.30 -0.10 0.09 -0.07 7 6 0.05 0.00 0.02 0.01 0.02 -0.01 -0.03 -0.07 -0.02 8 6 -0.07 -0.01 -0.04 0.00 -0.01 0.00 -0.02 -0.01 -0.01 9 1 0.15 0.54 0.18 -0.01 -0.06 -0.03 0.03 0.19 0.04 10 1 -0.06 -0.02 -0.03 -0.08 -0.03 -0.03 0.40 0.12 0.25 11 1 -0.11 -0.27 -0.11 0.00 -0.04 -0.03 0.05 0.40 0.09 12 6 0.05 0.00 0.02 -0.01 -0.02 0.01 0.03 0.07 0.02 13 6 -0.07 -0.01 -0.04 0.00 0.01 0.00 0.02 0.01 0.01 14 1 0.15 0.54 0.18 0.01 0.06 0.03 -0.03 -0.19 -0.04 15 1 -0.06 -0.02 -0.03 0.08 0.03 0.03 -0.40 -0.12 -0.25 16 1 -0.11 -0.27 -0.11 0.00 0.04 0.03 -0.05 -0.40 -0.09 28 29 30 AU AG AU Frequencies -- 1489.8594 1520.7239 1532.4454 Red. masses -- 1.1843 1.1016 1.1010 Frc consts -- 1.5488 1.5010 1.5234 IR Inten -- 3.4256 0.0000 12.6317 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 -0.01 0.05 -0.03 -0.01 0.04 -0.05 2 1 -0.06 0.05 -0.05 0.34 -0.19 0.29 0.35 -0.17 0.31 3 1 0.05 -0.05 -0.09 -0.24 -0.34 0.25 -0.26 -0.31 0.29 4 6 0.01 0.02 0.02 0.01 -0.05 0.03 -0.01 0.04 -0.05 5 1 0.05 -0.05 -0.09 0.24 0.34 -0.25 -0.26 -0.31 0.29 6 1 -0.06 0.05 -0.05 -0.34 0.19 -0.29 0.35 -0.17 0.31 7 6 -0.02 -0.07 -0.03 0.00 0.01 0.01 0.00 -0.01 -0.01 8 6 -0.02 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 9 1 0.03 0.21 0.05 0.00 -0.03 -0.02 -0.01 0.00 0.02 10 1 0.41 0.11 0.25 -0.09 -0.03 -0.05 0.06 0.01 0.03 11 1 0.05 0.41 0.09 0.00 -0.09 -0.03 0.00 0.06 0.02 12 6 -0.02 -0.07 -0.03 0.00 -0.01 -0.01 0.00 -0.01 -0.01 13 6 -0.02 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 14 1 0.03 0.21 0.05 0.00 0.03 0.02 -0.01 0.00 0.02 15 1 0.41 0.11 0.25 0.09 0.03 0.05 0.06 0.01 0.03 16 1 0.05 0.41 0.09 0.00 0.09 0.03 0.00 0.06 0.02 31 32 33 AG AU AG Frequencies -- 1705.4282 1709.0222 3013.7857 Red. masses -- 4.3013 4.3777 1.0595 Frc consts -- 7.3708 7.5334 5.6702 IR Inten -- 0.0000 32.9649 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.01 -0.01 -0.05 -0.02 -0.01 -0.03 0.04 2 1 -0.03 0.11 0.04 0.02 -0.08 -0.01 0.46 0.32 -0.27 3 1 0.00 -0.10 -0.03 -0.01 0.12 0.05 -0.30 0.05 -0.16 4 6 -0.01 -0.03 -0.01 -0.01 -0.05 -0.02 0.01 0.03 -0.04 5 1 0.00 0.10 0.03 -0.01 0.12 0.05 0.30 -0.05 0.16 6 1 0.03 -0.11 -0.04 0.02 -0.08 -0.01 -0.46 -0.32 0.27 7 6 0.13 0.23 0.11 0.13 0.23 0.11 0.00 0.00 0.00 8 6 -0.14 -0.19 -0.11 -0.14 -0.18 -0.11 0.00 0.00 0.00 9 1 0.07 -0.28 -0.01 0.06 -0.29 -0.01 0.01 0.00 0.01 10 1 0.27 -0.11 0.15 0.27 -0.11 0.14 0.00 0.00 0.00 11 1 -0.09 0.36 0.01 -0.09 0.35 0.01 -0.01 0.00 0.00 12 6 -0.13 -0.23 -0.11 0.13 0.23 0.11 0.00 0.00 0.00 13 6 0.14 0.19 0.11 -0.14 -0.18 -0.11 0.00 0.00 0.00 14 1 -0.07 0.28 0.01 0.06 -0.29 -0.01 -0.01 0.00 -0.01 15 1 -0.27 0.11 -0.15 0.27 -0.11 0.14 0.00 0.00 0.00 16 1 0.09 -0.36 -0.01 -0.09 0.35 0.01 0.01 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3023.4449 3051.9804 3075.3953 Red. masses -- 1.0595 1.0964 1.1017 Frc consts -- 5.7062 6.0170 6.1390 IR Inten -- 53.8493 0.0000 35.0287 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.04 -0.06 0.00 -0.01 -0.06 -0.01 -0.01 2 1 0.43 0.30 -0.25 0.23 0.18 -0.15 0.28 0.21 -0.18 3 1 -0.35 0.06 -0.19 0.52 -0.12 0.31 0.48 -0.11 0.29 4 6 -0.01 -0.03 0.04 0.06 0.00 0.01 -0.06 -0.01 -0.01 5 1 -0.35 0.06 -0.19 -0.52 0.12 -0.31 0.48 -0.11 0.29 6 1 0.43 0.30 -0.25 -0.23 -0.18 0.15 0.28 0.21 -0.18 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.00 0.00 0.05 -0.02 0.03 -0.11 0.03 -0.06 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 11 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 -0.05 0.02 -0.03 -0.11 0.03 -0.06 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 37 38 39 AG AU AU Frequencies -- 3135.1849 3136.2384 3153.2430 Red. masses -- 1.0827 1.0826 1.0678 Frc consts -- 6.2702 6.2740 6.2553 IR Inten -- 0.0000 59.0515 13.4200 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 0.00 0.00 0.00 2 1 -0.03 -0.02 0.02 0.04 0.03 -0.03 0.01 0.01 -0.01 3 1 -0.04 0.01 -0.02 0.09 -0.02 0.05 0.01 0.00 0.01 4 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 1 0.04 -0.01 0.02 0.09 -0.02 0.05 0.01 0.00 0.01 6 1 0.03 0.02 -0.02 0.04 0.03 -0.03 0.01 0.01 -0.01 7 6 -0.05 0.01 -0.03 -0.05 0.01 -0.03 -0.02 0.00 -0.01 8 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.03 0.03 0.02 9 1 0.57 -0.19 0.30 0.56 -0.18 0.29 0.15 -0.05 0.08 10 1 -0.05 0.18 0.00 -0.05 0.18 0.00 0.11 -0.38 0.00 11 1 0.09 -0.03 0.05 0.08 -0.03 0.04 -0.48 0.14 -0.25 12 6 0.05 -0.01 0.03 -0.05 0.01 -0.03 -0.02 0.00 -0.01 13 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.03 0.03 0.02 14 1 -0.57 0.19 -0.30 0.56 -0.18 0.29 0.15 -0.05 0.08 15 1 0.05 -0.18 0.00 -0.05 0.18 0.00 0.11 -0.38 0.00 16 1 -0.09 0.03 -0.05 0.08 -0.03 0.04 -0.48 0.14 -0.25 40 41 42 AG AG AU Frequencies -- 3153.4560 3239.1502 3239.1954 Red. masses -- 1.0679 1.1140 1.1140 Frc consts -- 6.2568 6.8863 6.8866 IR Inten -- 0.0000 0.0000 52.5250 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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 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 -0.01 0.00 0.00 -0.01 0.00 -0.01 6 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.02 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 8 6 -0.03 -0.03 -0.02 0.04 -0.05 0.01 0.04 -0.05 0.01 9 1 -0.15 0.05 -0.08 -0.07 0.02 -0.04 -0.08 0.02 -0.04 10 1 -0.11 0.38 0.00 -0.14 0.54 0.01 -0.14 0.54 0.01 11 1 0.48 -0.14 0.25 -0.36 0.09 -0.19 -0.36 0.09 -0.19 12 6 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 13 6 0.03 0.03 0.02 -0.04 0.05 -0.01 0.04 -0.05 0.01 14 1 0.15 -0.05 0.08 0.07 -0.02 0.04 -0.08 0.02 -0.04 15 1 0.11 -0.38 0.00 0.14 -0.54 -0.01 -0.14 0.54 0.01 16 1 -0.48 0.14 -0.25 0.36 -0.09 0.19 -0.36 0.09 -0.19 ------------------- - 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 110.712411364.678411386.62500 X 0.03496 0.82489 -0.56421 Y 0.88321 -0.28969 -0.36881 Z 0.46768 0.48542 0.73868 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78233 0.06347 0.06246 Rotational constants (GHZ): 16.30116 1.32247 1.30154 Zero-point vibrational energy 375535.5 (Joules/Mol) 89.75515 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 101.23 111.12 166.81 321.07 511.22 (Kelvin) 576.10 677.37 905.30 973.44 1157.47 1358.25 1372.83 1402.89 1406.01 1456.05 1485.93 1493.56 1514.34 1563.47 1751.85 1815.12 1900.20 1913.29 1948.42 1951.57 1990.85 2138.09 2143.57 2187.98 2204.84 2453.73 2458.90 4336.16 4350.06 4391.11 4424.80 4510.83 4512.34 4536.81 4537.11 4660.41 4660.47 Zero-point correction= 0.143034 (Hartree/Particle) Thermal correction to Energy= 0.150348 Thermal correction to Enthalpy= 0.151292 Thermal correction to Gibbs Free Energy= 0.111372 Sum of electronic and zero-point Energies= -234.428083 Sum of electronic and thermal Energies= -234.420769 Sum of electronic and thermal Enthalpies= -234.419825 Sum of electronic and thermal Free Energies= -234.459745 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.345 25.171 84.019 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.841 Vibrational 92.567 19.209 18.049 Vibration 1 0.598 1.968 4.143 Vibration 2 0.599 1.964 3.960 Vibration 3 0.608 1.936 3.167 Vibration 4 0.649 1.806 1.933 Vibration 5 0.731 1.564 1.143 Vibration 6 0.766 1.469 0.961 Vibration 7 0.828 1.315 0.735 Q Log10(Q) Ln(Q) Total Bot 0.592557D-51 -51.227270 -117.955148 Total V=0 0.366128D+15 14.563633 33.534004 Vib (Bot) 0.123735D-63 -63.907507 -147.152472 Vib (Bot) 1 0.293104D+01 0.467021 1.075356 Vib (Bot) 2 0.266756D+01 0.426115 0.981166 Vib (Bot) 3 0.176428D+01 0.246567 0.567741 Vib (Bot) 4 0.885225D+00 -0.052946 -0.121913 Vib (Bot) 5 0.517460D+00 -0.286124 -0.658824 Vib (Bot) 6 0.445001D+00 -0.351639 -0.809678 Vib (Bot) 7 0.358031D+00 -0.446080 -1.027137 Vib (V=0) 0.764533D+02 1.883397 4.336681 Vib (V=0) 1 0.347338D+01 0.540752 1.245127 Vib (V=0) 2 0.321402D+01 0.507048 1.167522 Vib (V=0) 3 0.233376D+01 0.368056 0.847480 Vib (V=0) 4 0.151667D+01 0.180892 0.416519 Vib (V=0) 5 0.121956D+01 0.086203 0.198489 Vib (V=0) 6 0.116935D+01 0.067944 0.156446 Vib (V=0) 7 0.111497D+01 0.047263 0.108826 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.163847D+06 5.214439 12.006690 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003392 0.000143318 -0.000050322 2 1 -0.000000111 -0.000014676 0.000020758 3 1 0.000020287 -0.000023622 0.000015502 4 6 0.000003392 -0.000143318 0.000050322 5 1 -0.000020287 0.000023622 -0.000015502 6 1 0.000000111 0.000014676 -0.000020758 7 6 0.000019544 0.000142459 -0.000012297 8 6 -0.000026512 -0.000050402 -0.000046328 9 1 -0.000002660 -0.000032816 -0.000004732 10 1 0.000009637 0.000014596 0.000015237 11 1 -0.000006436 0.000015817 0.000015029 12 6 -0.000019544 -0.000142459 0.000012297 13 6 0.000026512 0.000050402 0.000046328 14 1 0.000002660 0.000032816 0.000004732 15 1 -0.000009637 -0.000014596 -0.000015237 16 1 0.000006436 -0.000015817 -0.000015029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143318 RMS 0.000047134 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 --- 0.00047 0.00063 0.00122 0.00369 0.01187 Eigenvalues --- 0.01292 0.01496 0.02875 0.02991 0.03576 Eigenvalues --- 0.04735 0.05008 0.06224 0.06340 0.06868 Eigenvalues --- 0.07769 0.08407 0.09065 0.09127 0.11932 Eigenvalues --- 0.13489 0.14536 0.15710 0.17855 0.18015 Eigenvalues --- 0.21065 0.22432 0.24449 0.30966 0.42915 Eigenvalues --- 0.50964 0.57804 0.57996 0.68548 0.74033 Eigenvalues --- 0.80952 0.81981 0.83433 0.94873 0.96185 Eigenvalues --- 1.45172 1.45200 Angle between quadratic step and forces= 61.79 degrees. ClnCor: largest displacement from symmetrization is 1.12D-11 for atom 15. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 0.000000 -0.000002 0.000003 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.12731 0.00000 0.00000 -0.00007 -0.00008 0.12723 Y1 -0.48894 0.00014 0.00000 0.00019 0.00019 -0.48875 Z1 -1.37962 -0.00005 0.00000 -0.00007 -0.00007 -1.37968 X2 1.62915 0.00000 0.00000 0.00001 0.00001 1.62915 Y2 0.60247 -0.00001 0.00000 0.00000 -0.00001 0.60246 Z2 -2.31704 0.00002 0.00000 0.00003 0.00003 -2.31701 X3 -1.63029 0.00002 0.00000 -0.00015 -0.00016 -1.63045 Y3 -0.10281 -0.00002 0.00000 -0.00013 -0.00012 -0.10293 Z3 -2.41642 0.00002 0.00000 0.00015 0.00015 -2.41627 X4 -0.12731 0.00000 0.00000 0.00007 0.00008 -0.12723 Y4 0.48894 -0.00014 0.00000 -0.00019 -0.00019 0.48875 Z4 1.37962 0.00005 0.00000 0.00007 0.00007 1.37968 X5 1.63029 -0.00002 0.00000 0.00015 0.00016 1.63045 Y5 0.10281 0.00002 0.00000 0.00013 0.00012 0.10293 Z5 2.41642 -0.00002 0.00000 -0.00015 -0.00015 2.41627 X6 -1.62915 0.00000 0.00000 -0.00001 -0.00001 -1.62915 Y6 -0.60247 0.00001 0.00000 0.00000 0.00001 -0.60246 Z6 2.31704 -0.00002 0.00000 -0.00003 -0.00003 2.31701 X7 -0.73427 0.00002 0.00000 0.00011 0.00013 -0.73414 Y7 3.26966 0.00014 0.00000 0.00018 0.00018 3.26984 Z7 1.50808 -0.00001 0.00000 -0.00014 -0.00013 1.50795 X8 0.70537 -0.00003 0.00000 0.00002 0.00006 0.70542 Y8 5.03229 -0.00005 0.00000 0.00009 0.00008 5.03238 Z8 2.62487 -0.00005 0.00000 -0.00007 -0.00008 2.62480 X9 -2.49256 0.00000 0.00000 -0.00007 -0.00004 -2.49260 Y9 3.84294 -0.00003 0.00000 -0.00045 -0.00044 3.84250 Z9 0.59189 0.00000 0.00000 -0.00012 -0.00011 0.59177 X10 0.16930 0.00001 0.00000 0.00018 0.00023 0.16952 Y10 7.01381 0.00001 0.00000 0.00016 0.00016 7.01397 Z10 2.64926 0.00002 0.00000 0.00036 0.00036 2.64962 X11 2.47213 -0.00001 0.00000 -0.00015 -0.00012 2.47201 Y11 4.55062 0.00002 0.00000 0.00017 0.00015 4.55078 Z11 3.56094 0.00002 0.00000 0.00032 0.00031 3.56125 X12 0.73427 -0.00002 0.00000 -0.00011 -0.00013 0.73414 Y12 -3.26966 -0.00014 0.00000 -0.00018 -0.00018 -3.26984 Z12 -1.50808 0.00001 0.00000 0.00014 0.00013 -1.50795 X13 -0.70537 0.00003 0.00000 -0.00002 -0.00006 -0.70542 Y13 -5.03229 0.00005 0.00000 -0.00009 -0.00008 -5.03238 Z13 -2.62487 0.00005 0.00000 0.00007 0.00008 -2.62480 X14 2.49256 0.00000 0.00000 0.00007 0.00004 2.49260 Y14 -3.84294 0.00003 0.00000 0.00045 0.00044 -3.84250 Z14 -0.59189 0.00000 0.00000 0.00012 0.00011 -0.59177 X15 -0.16930 -0.00001 0.00000 -0.00018 -0.00023 -0.16952 Y15 -7.01381 -0.00001 0.00000 -0.00016 -0.00016 -7.01397 Z15 -2.64926 -0.00002 0.00000 -0.00036 -0.00036 -2.64962 X16 -2.47213 0.00001 0.00000 0.00015 0.00012 -2.47201 Y16 -4.55062 -0.00002 0.00000 -0.00017 -0.00015 -4.55078 Z16 -3.56094 -0.00002 0.00000 -0.00032 -0.00031 -3.56125 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.000437 0.001800 YES RMS Displacement 0.000176 0.001200 YES Predicted change in Energy=-9.342002D-08 Optimization completed. -- Stationary point found. 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SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2 Job cpu time: 0 days 0 hours 3 minutes 18.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 23:08:28 2012.