Entering Link 1 = C:\G09W\l1.exe PID= 968. 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 23-Oct-2012 ****************************************** %mem=500MB %chk=\\ic.ac.uk\homes\mts110\My Documents\Chemistry\Lab Work Yr 3\Module 3\Cope Rearrangement\Anti\MS_15_hexadiene_FREQ_anti2_react.chk --------------------------------------- # freq b3lyp/6-31g(d) 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=1,11=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; -------------------------------- MS_15_hexadiene_FREQ_anti2_react -------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.544 -0.16981 0.52732 H 0.64926 -1.24686 0.60189 H 0.21018 0.19722 1.49289 C -0.54404 0.17032 -0.52735 H -0.21013 -0.19639 -1.49299 H -0.64954 1.24737 -0.60168 C -1.8702 -0.45402 -0.16928 H -1.89009 -1.53077 -0.16644 C 1.87033 0.45402 0.16909 H 1.89047 1.53076 0.16541 C -2.9565 0.21858 0.14669 H -2.97547 1.29303 0.15475 H -3.87304 -0.27541 0.4076 C 2.95643 -0.21908 -0.14646 H 2.97509 -1.29354 -0.15381 H 3.87311 0.27447 -0.4077 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 0.544002 -0.169808 0.527322 2 1 0 0.649262 -1.246860 0.601891 3 1 0 0.210184 0.197219 1.492891 4 6 0 -0.544040 0.170320 -0.527353 5 1 0 -0.210126 -0.196393 -1.492990 6 1 0 -0.649536 1.247371 -0.601681 7 6 0 -1.870198 -0.454017 -0.169276 8 1 0 -1.890085 -1.530770 -0.166437 9 6 0 1.870326 0.454025 0.169087 10 1 0 1.890467 1.530759 0.165408 11 6 0 -2.956498 0.218579 0.146694 12 1 0 -2.975469 1.293030 0.154749 13 1 0 -3.873035 -0.275408 0.407598 14 6 0 2.956430 -0.219078 -0.146460 15 1 0 2.975086 -1.293535 -0.153813 16 1 0 3.873114 0.274468 -0.407696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084750 0.000000 3 H 1.085572 1.752722 0.000000 4 C 1.553017 2.169692 2.156610 0.000000 5 H 2.156636 2.496109 3.040901 1.085556 0.000000 6 H 2.169695 3.058864 2.495831 1.084754 1.752703 7 C 2.528713 2.751541 2.741332 1.508878 2.138791 8 H 2.873726 2.668187 3.185977 2.199047 2.522413 9 C 1.508852 2.138066 2.138803 2.528770 2.741136 10 H 2.199063 3.073479 2.522675 2.873593 3.185253 11 C 3.542488 3.918701 3.441014 2.505319 3.225418 12 H 3.829541 4.448556 3.624888 2.763618 3.546906 13 H 4.419922 4.629541 4.251343 3.486405 4.127394 14 C 2.505238 2.634272 3.225313 3.542598 3.441037 15 H 2.763490 2.445961 3.546641 3.829706 3.625285 16 H 3.486348 3.704986 4.127378 4.420001 4.251168 6 7 8 9 10 6 H 0.000000 7 C 2.138156 0.000000 8 H 3.073510 1.076940 0.000000 9 C 2.751943 3.864007 4.265288 0.000000 10 H 2.668399 4.265437 4.876029 1.076929 0.000000 11 C 2.634492 1.316157 2.072561 4.832615 5.021477 12 H 2.446269 2.092556 3.042214 4.917913 4.871751 13 H 3.705191 2.091899 2.416101 5.794408 6.044737 14 C 3.919272 4.832396 5.020921 1.316153 2.072552 15 H 4.449121 4.917500 4.870968 2.092540 3.042194 16 H 4.630177 5.794236 6.044134 2.091908 2.416114 11 12 13 14 15 11 C 0.000000 12 H 1.074649 0.000000 13 H 1.073376 1.824707 0.000000 14 C 5.936345 6.128998 6.852135 0.000000 15 H 6.128660 6.495739 6.946116 1.074644 0.000000 16 H 6.852304 6.946718 7.808322 1.073379 1.824705 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 0.544002 0.169808 -0.527322 2 1 0 0.649262 1.246860 -0.601891 3 1 0 0.210184 -0.197219 -1.492891 4 6 0 -0.544040 -0.170320 0.527353 5 1 0 -0.210126 0.196393 1.492990 6 1 0 -0.649536 -1.247371 0.601681 7 6 0 -1.870198 0.454017 0.169276 8 1 0 -1.890085 1.530770 0.166437 9 6 0 1.870326 -0.454025 -0.169087 10 1 0 1.890467 -1.530759 -0.165408 11 6 0 -2.956498 -0.218579 -0.146694 12 1 0 -2.975469 -1.293030 -0.154749 13 1 0 -3.873035 0.275408 -0.407598 14 6 0 2.956430 0.219078 0.146460 15 1 0 2.975086 1.293535 0.153813 16 1 0 3.873114 -0.274468 0.407696 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9068488 1.3637467 1.3465223 Standard basis: 6-31G(d) (6D, 7F) There are 110 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0908639044 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 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) (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=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609549011 A.U. after 13 cycles Convg = 0.2465D-08 -V/T = 2.0091 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463155. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.22D+01 5.62D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 4.63D+00 4.50D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.72D-02 3.83D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.95D-05 1.10D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.62D-08 3.67D-05. 15 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.53D-11 5.68D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 8.44D-15 1.27D-08. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 61.95 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) (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 -- -10.18344 -10.18326 -10.18231 -10.18231 -10.17030 Alpha occ. eigenvalues -- -10.17029 -0.81015 -0.77125 -0.71178 -0.63159 Alpha occ. eigenvalues -- -0.55832 -0.54967 -0.47882 -0.46003 -0.44103 Alpha occ. eigenvalues -- -0.40209 -0.40159 -0.38034 -0.35148 -0.34131 Alpha occ. eigenvalues -- -0.32617 -0.26174 -0.24778 Alpha virt. eigenvalues -- 0.02332 0.03336 0.11078 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15106 0.15610 0.16313 0.19168 0.19233 Alpha virt. eigenvalues -- 0.19685 0.20900 0.24092 0.29673 0.31579 Alpha virt. eigenvalues -- 0.37758 0.38180 0.48662 0.50992 0.53037 Alpha virt. eigenvalues -- 0.53214 0.54910 0.58116 0.60416 0.60608 Alpha virt. eigenvalues -- 0.65289 0.67155 0.68469 0.69641 0.70102 Alpha virt. eigenvalues -- 0.75214 0.76895 0.79559 0.84320 0.85745 Alpha virt. eigenvalues -- 0.87448 0.88792 0.90954 0.91332 0.94481 Alpha virt. eigenvalues -- 0.94558 0.96766 0.97901 1.00198 1.11371 Alpha virt. eigenvalues -- 1.18439 1.19741 1.31242 1.32491 1.34805 Alpha virt. eigenvalues -- 1.37441 1.47135 1.49153 1.60033 1.61921 Alpha virt. eigenvalues -- 1.68262 1.71868 1.75971 1.84557 1.91064 Alpha virt. eigenvalues -- 1.92666 1.95279 2.00600 2.00712 2.02947 Alpha virt. eigenvalues -- 2.10828 2.14548 2.21389 2.25219 2.26405 Alpha virt. eigenvalues -- 2.37026 2.38053 2.43405 2.47885 2.51599 Alpha virt. eigenvalues -- 2.61152 2.64054 2.79180 2.80635 2.87304 Alpha virt. eigenvalues -- 2.94872 4.11921 4.14379 4.19006 4.33363 Alpha virt. eigenvalues -- 4.40024 4.51777 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051692 0.369322 0.364671 0.355077 -0.043135 -0.038297 2 H 0.369322 0.594852 -0.035769 -0.038312 -0.004709 0.005536 3 H 0.364671 -0.035769 0.592114 -0.043128 0.006382 -0.004716 4 C 0.355077 -0.038312 -0.043128 5.051678 0.364680 0.369312 5 H -0.043135 -0.004709 0.006382 0.364680 0.592104 -0.035775 6 H -0.038297 0.005536 -0.004716 0.369312 -0.035775 0.594851 7 C -0.043170 -0.002160 0.000365 0.389239 -0.031317 -0.037326 8 H -0.001891 0.003955 -0.000183 -0.057386 -0.002380 0.005549 9 C 0.389225 -0.037338 -0.031322 -0.043164 0.000368 -0.002159 10 H -0.057390 0.005550 -0.002375 -0.001891 -0.000183 0.003952 11 C -0.002428 0.000078 0.002028 -0.032579 0.001487 -0.007219 12 H 0.000233 0.000025 0.000100 -0.013608 0.000174 0.007237 13 H -0.000113 0.000005 -0.000066 0.005339 -0.000224 0.000047 14 C -0.032574 -0.007220 0.001485 -0.002429 0.002028 0.000078 15 H -0.013612 0.007240 0.000174 0.000233 0.000100 0.000025 16 H 0.005339 0.000047 -0.000224 -0.000113 -0.000066 0.000005 7 8 9 10 11 12 1 C -0.043170 -0.001891 0.389225 -0.057390 -0.002428 0.000233 2 H -0.002160 0.003955 -0.037338 0.005550 0.000078 0.000025 3 H 0.000365 -0.000183 -0.031322 -0.002375 0.002028 0.000100 4 C 0.389239 -0.057386 -0.043164 -0.001891 -0.032579 -0.013608 5 H -0.031317 -0.002380 0.000368 -0.000183 0.001487 0.000174 6 H -0.037326 0.005549 -0.002159 0.003952 -0.007219 0.007237 7 C 4.758265 0.368939 0.004242 0.000008 0.696094 -0.035490 8 H 0.368939 0.610594 0.000007 0.000006 -0.049096 0.006652 9 C 0.004242 0.000007 4.758266 0.368939 -0.000024 -0.000013 10 H 0.000008 0.000006 0.368939 0.610600 0.000001 0.000000 11 C 0.696094 -0.049096 -0.000024 0.000001 4.993772 0.370518 12 H -0.035490 0.006652 -0.000013 0.000000 0.370518 0.575946 13 H -0.024936 -0.008988 0.000002 0.000000 0.366699 -0.045747 14 C -0.000024 0.000001 0.696098 -0.049098 -0.000002 0.000000 15 H -0.000013 0.000000 -0.035488 0.006652 0.000000 0.000000 16 H 0.000002 0.000000 -0.024939 -0.008987 0.000000 0.000000 13 14 15 16 1 C -0.000113 -0.032574 -0.013612 0.005339 2 H 0.000005 -0.007220 0.007240 0.000047 3 H -0.000066 0.001485 0.000174 -0.000224 4 C 0.005339 -0.002429 0.000233 -0.000113 5 H -0.000224 0.002028 0.000100 -0.000066 6 H 0.000047 0.000078 0.000025 0.000005 7 C -0.024936 -0.000024 -0.000013 0.000002 8 H -0.008988 0.000001 0.000000 0.000000 9 C 0.000002 0.696098 -0.035488 -0.024939 10 H 0.000000 -0.049098 0.006652 -0.008987 11 C 0.366699 -0.000002 0.000000 0.000000 12 H -0.045747 0.000000 0.000000 0.000000 13 H 0.570543 0.000000 0.000000 0.000000 14 C 0.000000 4.993776 0.370517 0.366700 15 H 0.000000 0.370517 0.575947 -0.045747 16 H 0.000000 0.366700 -0.045747 0.570547 Mulliken atomic charges: 1 1 C -0.302949 2 H 0.138897 3 H 0.150464 4 C -0.302949 5 H 0.150467 6 H 0.138898 7 C -0.042718 8 H 0.124222 9 C -0.042700 10 H 0.124217 11 C -0.339329 12 H 0.133972 13 H 0.137437 14 C -0.339335 15 H 0.133971 16 H 0.137435 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013587 4 C -0.013584 7 C 0.081504 9 C 0.081517 11 C -0.067920 14 C -0.067930 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.093270 2 H -0.037430 3 H -0.037709 4 C 0.093269 5 H -0.037691 6 H -0.037445 7 C 0.070954 8 H -0.010852 9 C 0.070948 10 H -0.010848 11 C -0.112722 12 H 0.019752 13 H 0.014738 14 C -0.112720 15 H 0.019750 16 H 0.014736 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018131 2 H 0.000000 3 H 0.000000 4 C 0.018133 5 H 0.000000 6 H 0.000000 7 C 0.060102 8 H 0.000000 9 C 0.060100 10 H 0.000000 11 C -0.078233 12 H 0.000000 13 H 0.000000 14 C -0.078233 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 908.2499 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0001 Z= 0.0002 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4333 YY= -35.6272 ZZ= -40.3330 XY= -0.1201 XZ= 1.2064 YZ= 0.2630 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3021 YY= 2.5039 ZZ= -2.2018 XY= -0.1201 XZ= 1.2064 YZ= 0.2630 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0011 YYY= 0.0002 ZZZ= 0.0009 XYY= -0.0004 XXY= 0.0018 XXZ= 0.0007 XZZ= 0.0000 YZZ= -0.0007 YYZ= 0.0002 XYZ= -0.0035 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1015.0301 YYYY= -98.7750 ZZZZ= -86.3246 XXXY= -6.3098 XXXZ= 27.8086 YYYX= 0.9411 YYYZ= 0.2362 ZZZX= -0.1005 ZZZY= 1.1445 XXYY= -182.6474 XXZZ= -209.6812 YYZZ= -33.1645 XXYZ= -1.1547 YYXZ= 0.2595 ZZXY= -0.1620 N-N= 2.130908639044D+02 E-N=-9.683820526896D+02 KE= 2.325010141090D+02 Exact polarizability: 90.625 8.124 57.576 9.653 1.864 37.653 Approx polarizability: 113.182 18.585 85.630 15.934 5.420 53.717 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 --- -225.2396 -197.8285 -127.6059 -117.5907 -63.9743 -50.1076 Low frequencies --- -0.0006 0.0004 0.0005 ****** 3 imaginary frequencies (negative Signs) ****** 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 -- -197.8285 -126.8048 -117.5907 Red. masses -- 1.6120 2.0628 2.6118 Frc consts -- 0.0372 0.0195 0.0213 IR Inten -- 0.3029 0.0000 0.1769 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 -0.04 -0.09 -0.08 0.00 0.17 0.06 2 1 -0.02 -0.03 -0.05 -0.05 -0.10 -0.28 0.09 0.17 0.13 3 1 0.02 -0.09 0.02 -0.15 -0.26 0.02 -0.05 0.26 0.04 4 6 -0.01 -0.02 0.01 0.04 0.09 0.08 0.00 0.17 0.06 5 1 0.02 -0.09 0.02 0.15 0.26 -0.02 -0.05 0.26 0.04 6 1 -0.02 -0.03 -0.05 0.05 0.10 0.28 0.09 0.17 0.13 7 6 -0.02 0.00 0.11 0.01 0.04 0.11 -0.06 0.01 -0.01 8 1 -0.10 0.00 0.46 -0.11 0.04 0.32 -0.23 0.01 -0.02 9 6 -0.02 0.00 0.11 -0.01 -0.04 -0.11 -0.06 0.01 -0.01 10 1 -0.10 0.00 0.46 0.10 -0.04 -0.32 -0.23 0.01 -0.02 11 6 0.03 0.02 -0.11 0.10 -0.02 -0.08 0.06 -0.17 -0.05 12 1 0.11 0.03 -0.47 0.23 -0.02 -0.30 0.27 -0.18 -0.02 13 1 0.00 0.04 0.02 0.06 -0.07 -0.06 -0.02 -0.36 -0.12 14 6 0.03 0.02 -0.11 -0.10 0.02 0.08 0.06 -0.17 -0.05 15 1 0.11 0.03 -0.47 -0.23 0.02 0.30 0.27 -0.18 -0.02 16 1 0.00 0.04 0.02 -0.06 0.07 0.06 -0.02 -0.36 -0.12 4 5 6 A A A Frequencies -- 103.9946 299.6086 335.6353 Red. masses -- 2.3031 2.1284 1.8920 Frc consts -- 0.0147 0.1126 0.1256 IR Inten -- 0.7157 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.18 -0.08 0.07 -0.05 0.04 -0.01 0.06 2 1 -0.05 -0.03 0.23 -0.10 0.07 0.05 0.21 -0.01 0.27 3 1 -0.10 0.03 0.18 -0.16 0.13 -0.04 0.04 0.24 -0.03 4 6 -0.04 -0.04 0.18 0.08 -0.07 0.05 -0.04 0.01 -0.06 5 1 -0.10 0.03 0.18 0.16 -0.13 0.04 -0.04 -0.24 0.03 6 1 -0.05 -0.03 0.23 0.10 -0.07 -0.05 -0.22 0.01 -0.27 7 6 0.02 -0.02 -0.03 0.14 -0.03 0.02 0.01 0.14 -0.03 8 1 0.14 -0.02 -0.26 0.28 -0.03 -0.28 -0.05 0.13 0.02 9 6 0.02 -0.02 -0.03 -0.14 0.03 -0.02 -0.01 -0.14 0.03 10 1 0.14 -0.02 -0.26 -0.28 0.03 0.28 0.05 -0.13 -0.02 11 6 0.02 0.05 -0.14 0.13 0.01 -0.01 0.11 -0.04 0.04 12 1 -0.12 0.05 0.07 0.00 0.01 0.26 0.40 -0.05 0.07 13 1 0.14 0.12 -0.44 0.24 0.05 -0.31 -0.04 -0.30 0.08 14 6 0.02 0.05 -0.14 -0.13 -0.01 0.01 -0.11 0.04 -0.04 15 1 -0.12 0.05 0.07 0.00 -0.01 -0.26 -0.40 0.05 -0.07 16 1 0.14 0.12 -0.44 -0.24 -0.05 0.31 0.04 0.30 -0.08 7 8 9 A A A Frequencies -- 412.9747 567.8534 616.6772 Red. masses -- 1.7889 1.8865 1.7012 Frc consts -- 0.1798 0.3584 0.3812 IR Inten -- 2.5226 0.0000 21.7608 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.07 0.01 -0.04 0.01 0.05 0.04 0.04 -0.07 2 1 0.28 0.06 0.23 -0.13 0.01 -0.09 0.10 0.02 -0.22 3 1 0.03 0.31 -0.06 0.08 -0.15 0.06 0.20 -0.12 -0.06 4 6 0.09 0.07 0.01 0.04 -0.01 -0.05 0.04 0.04 -0.07 5 1 0.03 0.31 -0.06 -0.08 0.15 -0.06 0.20 -0.12 -0.06 6 1 0.28 0.06 0.23 0.13 -0.01 0.09 0.10 0.02 -0.22 7 6 0.00 -0.12 -0.01 0.12 -0.05 -0.12 -0.05 -0.02 0.14 8 1 -0.04 -0.12 0.08 0.08 -0.05 0.20 -0.01 -0.02 -0.16 9 6 0.00 -0.12 -0.01 -0.12 0.05 0.12 -0.05 -0.02 0.14 10 1 -0.04 -0.12 0.08 -0.08 0.04 -0.20 -0.01 -0.02 -0.16 11 6 -0.09 0.01 -0.02 0.06 0.01 0.03 -0.02 -0.01 -0.02 12 1 -0.31 0.02 -0.18 0.06 0.02 -0.28 -0.16 -0.01 0.23 13 1 -0.01 0.24 0.13 -0.04 0.09 0.51 0.15 0.05 -0.47 14 6 -0.09 0.01 -0.02 -0.06 -0.01 -0.03 -0.02 -0.01 -0.02 15 1 -0.31 0.02 -0.18 -0.06 -0.02 0.28 -0.16 -0.01 0.23 16 1 -0.01 0.24 0.13 0.04 -0.09 -0.51 0.15 0.05 -0.47 10 11 12 A A A Frequencies -- 734.3239 885.9499 887.5611 Red. masses -- 1.2440 1.3545 1.3823 Frc consts -- 0.3952 0.6264 0.6416 IR Inten -- 3.8940 0.0001 73.4696 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.06 0.00 0.00 0.02 0.00 0.00 0.00 2 1 -0.04 -0.02 0.45 0.01 -0.01 0.00 0.00 0.00 0.01 3 1 0.17 0.36 -0.28 0.03 -0.01 0.01 0.02 0.01 -0.01 4 6 -0.04 -0.06 -0.06 0.00 0.00 -0.02 0.00 0.00 0.00 5 1 0.17 0.36 -0.28 -0.03 0.01 -0.01 0.02 0.01 -0.01 6 1 -0.04 -0.02 0.45 -0.01 0.01 0.00 0.00 0.00 0.01 7 6 -0.01 0.02 0.04 0.01 0.00 -0.03 -0.01 0.00 0.04 8 1 0.10 0.02 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 9 6 -0.01 0.02 0.04 -0.01 0.00 0.03 -0.01 0.00 0.04 10 1 0.10 0.02 0.01 0.00 0.01 0.01 0.00 0.00 0.00 11 6 0.02 0.02 0.00 -0.03 0.00 0.12 0.04 0.00 -0.12 12 1 0.12 0.01 0.05 0.11 0.00 -0.48 -0.14 0.00 0.48 13 1 0.00 -0.08 -0.10 0.16 0.03 -0.47 -0.13 0.00 0.46 14 6 0.02 0.02 0.00 0.03 0.00 -0.12 0.04 0.00 -0.12 15 1 0.12 0.01 0.05 -0.11 0.00 0.47 -0.14 0.00 0.48 16 1 0.00 -0.08 -0.10 -0.16 -0.03 0.47 -0.13 0.00 0.46 13 14 15 A A A Frequencies -- 901.6409 915.3292 982.6178 Red. masses -- 1.3416 2.0541 1.5283 Frc consts -- 0.6426 1.0140 0.8694 IR Inten -- 0.0000 0.2324 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 -0.03 -0.14 0.05 -0.05 -0.12 -0.01 -0.06 2 1 -0.22 0.10 -0.19 -0.23 0.07 -0.01 -0.03 0.00 0.14 3 1 0.05 -0.14 0.04 -0.13 0.08 -0.06 -0.32 0.23 -0.08 4 6 0.00 -0.09 0.03 -0.14 0.05 -0.05 0.12 0.01 0.06 5 1 -0.05 0.14 -0.04 -0.13 0.08 -0.06 0.32 -0.23 0.08 6 1 0.22 -0.10 0.19 -0.23 0.07 -0.01 0.03 0.00 -0.14 7 6 -0.02 0.01 -0.01 0.07 -0.04 0.02 -0.03 0.03 -0.02 8 1 0.26 0.02 0.07 -0.08 -0.05 -0.04 -0.04 0.03 -0.36 9 6 0.02 -0.01 0.01 0.07 -0.04 0.02 0.03 -0.03 0.02 10 1 -0.26 -0.02 -0.07 -0.09 -0.05 -0.04 0.04 -0.03 0.36 11 6 -0.05 0.05 -0.01 0.11 -0.05 0.03 -0.05 0.00 -0.01 12 1 0.36 0.04 0.07 -0.29 -0.03 -0.10 0.07 0.00 -0.29 13 1 -0.23 -0.32 -0.09 0.33 0.38 0.09 -0.16 -0.08 0.20 14 6 0.05 -0.05 0.01 0.11 -0.05 0.03 0.05 0.00 0.01 15 1 -0.36 -0.04 -0.07 -0.29 -0.03 -0.10 -0.07 0.00 0.29 16 1 0.23 0.32 0.09 0.33 0.38 0.09 0.16 0.08 -0.20 16 17 18 A A A Frequencies -- 994.0699 1001.8325 1020.9756 Red. masses -- 1.0957 1.3919 3.7078 Frc consts -- 0.6379 0.8231 2.2772 IR Inten -- 18.7221 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.08 0.02 0.02 -0.16 -0.07 0.29 2 1 0.05 -0.01 -0.02 0.07 0.00 -0.13 -0.37 -0.06 0.11 3 1 -0.09 0.05 0.00 0.18 -0.10 0.03 -0.12 -0.21 0.33 4 6 -0.01 0.00 -0.01 -0.08 -0.02 -0.02 0.15 0.07 -0.29 5 1 -0.09 0.05 0.00 -0.18 0.10 -0.03 0.12 0.21 -0.33 6 1 0.05 -0.01 -0.02 -0.07 0.00 0.13 0.37 0.06 -0.11 7 6 0.02 -0.01 -0.05 -0.01 -0.02 0.09 -0.03 0.00 0.08 8 1 -0.09 -0.01 0.54 0.23 -0.02 -0.50 0.06 0.00 -0.14 9 6 0.02 -0.01 -0.05 0.01 0.02 -0.09 0.03 0.00 -0.08 10 1 -0.09 -0.01 0.55 -0.22 0.02 0.50 -0.06 0.00 0.14 11 6 0.00 0.01 0.01 0.03 0.00 0.00 -0.01 0.01 -0.02 12 1 -0.05 0.01 0.33 0.08 0.00 -0.25 0.04 0.01 0.10 13 1 0.06 -0.02 -0.25 0.00 0.05 0.21 -0.02 -0.06 -0.14 14 6 0.00 0.01 0.01 -0.03 0.00 0.00 0.01 -0.01 0.02 15 1 -0.05 0.01 0.33 -0.08 0.00 0.25 -0.04 -0.01 -0.11 16 1 0.06 -0.02 -0.25 0.00 -0.05 -0.21 0.02 0.06 0.14 19 20 21 A A A Frequencies -- 1033.3665 1187.1137 1229.4780 Red. masses -- 1.3961 2.1602 1.4716 Frc consts -- 0.8784 1.7936 1.3106 IR Inten -- 8.3605 0.0000 0.8693 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 -0.03 -0.01 0.15 0.01 -0.04 0.07 0.03 2 1 0.28 0.00 -0.14 -0.26 0.16 -0.26 -0.35 0.10 -0.06 3 1 -0.34 0.08 0.04 -0.07 -0.14 0.13 0.50 -0.12 -0.09 4 6 -0.07 0.04 -0.03 0.01 -0.15 -0.01 -0.04 0.07 0.03 5 1 -0.34 0.08 0.05 0.07 0.14 -0.13 0.50 -0.12 -0.09 6 1 0.28 0.00 -0.14 0.26 -0.16 0.26 -0.35 0.10 -0.06 7 6 0.03 -0.07 0.04 -0.07 0.13 -0.02 0.06 -0.08 -0.02 8 1 0.40 -0.07 -0.03 -0.29 0.13 -0.08 0.10 -0.08 0.07 9 6 0.03 -0.07 0.04 0.07 -0.13 0.02 0.06 -0.08 -0.02 10 1 0.40 -0.07 -0.03 0.29 -0.13 0.08 0.10 -0.08 0.07 11 6 0.00 0.04 0.00 0.05 -0.05 0.02 -0.04 0.03 -0.01 12 1 0.26 0.04 0.02 -0.24 -0.04 -0.06 0.14 0.02 0.02 13 1 -0.09 -0.14 0.00 0.17 0.20 0.05 -0.12 -0.13 0.01 14 6 0.00 0.04 0.00 -0.05 0.05 -0.02 -0.04 0.03 -0.01 15 1 0.26 0.04 0.02 0.24 0.04 0.06 0.14 0.02 0.02 16 1 -0.09 -0.14 0.00 -0.17 -0.20 -0.05 -0.12 -0.13 0.01 22 23 24 A A A Frequencies -- 1253.4742 1299.9766 1321.6503 Red. masses -- 1.3029 1.1006 1.2661 Frc consts -- 1.2061 1.0958 1.3030 IR Inten -- 4.5954 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 0.05 0.04 0.03 0.03 -0.01 0.04 0.02 2 1 0.50 -0.08 -0.14 0.35 -0.02 -0.17 0.20 0.01 -0.13 3 1 0.39 -0.03 -0.11 -0.49 -0.02 0.24 -0.02 -0.03 0.05 4 6 -0.08 -0.01 0.05 -0.04 -0.03 -0.03 0.01 -0.04 -0.02 5 1 0.39 -0.03 -0.11 0.49 0.02 -0.24 0.02 0.03 -0.05 6 1 0.50 -0.08 -0.14 -0.35 0.02 0.17 -0.20 -0.01 0.13 7 6 -0.02 0.04 -0.04 0.02 0.00 -0.01 0.03 -0.06 0.01 8 1 0.14 0.04 0.05 0.16 0.00 0.07 -0.57 -0.08 -0.16 9 6 -0.02 0.04 -0.04 -0.02 0.00 0.01 -0.03 0.06 -0.01 10 1 0.14 0.04 0.05 -0.16 0.00 -0.07 0.57 0.08 0.16 11 6 0.02 -0.03 0.01 -0.02 -0.02 0.00 0.01 0.07 0.00 12 1 -0.07 -0.02 -0.05 -0.07 -0.02 -0.02 0.23 0.07 0.08 13 1 0.06 0.09 0.06 -0.04 -0.05 0.00 -0.04 -0.04 -0.02 14 6 0.02 -0.03 0.01 0.02 0.02 0.00 -0.01 -0.07 0.00 15 1 -0.07 -0.02 -0.05 0.07 0.02 0.02 -0.24 -0.07 -0.08 16 1 0.06 0.09 0.06 0.04 0.05 0.00 0.04 0.04 0.02 25 26 27 A A A Frequencies -- 1330.6548 1348.8566 1458.3096 Red. masses -- 1.2229 1.4155 1.1408 Frc consts -- 1.2757 1.5174 1.4294 IR Inten -- 2.2280 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 0.13 -0.03 -0.02 -0.02 -0.01 0.01 2 1 -0.20 0.05 0.03 -0.47 0.04 0.23 0.05 -0.02 -0.18 3 1 -0.03 -0.01 0.03 -0.37 0.00 0.14 -0.03 0.17 -0.06 4 6 0.03 0.02 -0.01 -0.13 0.03 0.02 0.02 0.01 -0.01 5 1 -0.03 -0.01 0.03 0.37 0.00 -0.14 0.03 -0.17 0.06 6 1 -0.20 0.05 0.03 0.47 -0.04 -0.23 -0.05 0.02 0.18 7 6 -0.01 0.05 0.00 0.00 -0.03 -0.01 -0.06 -0.01 -0.02 8 1 0.57 0.07 0.16 -0.11 -0.03 -0.04 0.12 -0.01 0.04 9 6 -0.01 0.05 0.00 0.00 0.03 0.01 0.06 0.01 0.02 10 1 0.57 0.07 0.16 0.11 0.03 0.04 -0.12 0.01 -0.04 11 6 -0.02 -0.07 -0.01 0.01 0.02 0.01 -0.02 -0.02 -0.01 12 1 -0.28 -0.07 -0.07 0.16 0.02 0.02 0.41 -0.02 0.12 13 1 -0.01 -0.04 -0.01 0.04 0.08 0.04 0.21 0.42 0.06 14 6 -0.02 -0.07 -0.01 -0.01 -0.02 -0.01 0.02 0.02 0.01 15 1 -0.27 -0.07 -0.07 -0.16 -0.02 -0.02 -0.41 0.02 -0.12 16 1 -0.01 -0.04 -0.01 -0.04 -0.08 -0.04 -0.21 -0.42 -0.06 28 29 30 A A A Frequencies -- 1460.7919 1490.9920 1505.3901 Red. masses -- 1.1513 1.1055 1.1076 Frc consts -- 1.4474 1.4480 1.4789 IR Inten -- 2.3620 0.0000 5.9300 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 -0.03 0.04 -0.04 0.02 -0.04 0.05 2 1 0.06 -0.02 -0.11 0.20 0.03 0.43 -0.17 -0.04 -0.46 3 1 -0.02 0.11 -0.04 0.02 -0.45 0.14 -0.01 0.47 -0.15 4 6 -0.02 -0.01 0.01 0.03 -0.04 0.04 0.02 -0.04 0.05 5 1 -0.02 0.11 -0.04 -0.02 0.45 -0.14 -0.01 0.47 -0.15 6 1 0.06 -0.02 -0.10 -0.20 -0.03 -0.43 -0.17 -0.04 -0.46 7 6 0.07 0.01 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 8 1 -0.15 0.01 -0.05 0.04 0.00 0.00 0.02 0.00 -0.01 9 6 0.07 0.01 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 10 1 -0.15 0.01 -0.05 -0.04 0.00 0.00 0.02 0.00 -0.01 11 6 0.02 0.02 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 12 1 -0.43 0.02 -0.13 0.13 -0.01 0.03 0.08 -0.01 0.02 13 1 -0.22 -0.43 -0.06 0.07 0.14 0.02 0.04 0.09 0.02 14 6 0.02 0.02 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 15 1 -0.43 0.02 -0.13 -0.13 0.01 -0.03 0.08 -0.01 0.02 16 1 -0.22 -0.44 -0.06 -0.07 -0.14 -0.02 0.04 0.09 0.02 31 32 33 A A A Frequencies -- 1789.0669 1791.2286 3146.7866 Red. masses -- 5.4948 5.5399 1.0584 Frc consts -- 10.3623 10.4725 6.1747 IR Inten -- 0.0002 18.4706 0.0015 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 0.02 -0.04 2 1 0.10 -0.01 0.02 0.12 -0.02 0.01 -0.05 -0.42 0.02 3 1 -0.11 0.03 0.00 -0.08 0.03 -0.01 0.18 0.20 0.50 4 6 0.03 0.01 0.01 -0.05 -0.01 -0.01 0.01 -0.02 0.04 5 1 0.11 -0.03 0.00 -0.08 0.03 -0.01 -0.17 -0.20 -0.49 6 1 -0.10 0.01 -0.02 0.12 -0.02 0.01 0.04 0.42 -0.02 7 6 -0.30 -0.13 -0.09 0.30 0.13 0.09 0.00 0.00 0.00 8 1 0.21 -0.16 0.06 -0.21 0.16 -0.06 0.00 0.01 0.00 9 6 0.29 0.13 0.09 0.30 0.13 0.09 0.00 0.00 0.00 10 1 -0.20 0.16 -0.06 -0.21 0.16 -0.06 0.00 -0.01 0.00 11 6 0.25 0.15 0.07 -0.25 -0.15 -0.07 0.00 0.00 0.00 12 1 -0.25 0.20 -0.07 0.25 -0.19 0.07 0.00 -0.01 0.00 13 1 0.07 -0.30 0.02 -0.07 0.29 -0.02 0.00 0.00 0.00 14 6 -0.25 -0.15 -0.07 -0.25 -0.15 -0.07 0.00 0.00 0.00 15 1 0.25 -0.20 0.07 0.25 -0.20 0.07 0.00 0.01 0.00 16 1 -0.07 0.29 -0.02 -0.07 0.29 -0.02 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3154.8182 3192.5091 3212.0987 Red. masses -- 1.0589 1.1038 1.1061 Frc consts -- 6.2095 6.6283 6.7241 IR Inten -- 48.4919 0.0001 34.5821 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 -0.02 -0.06 -0.03 2 1 -0.05 -0.44 0.02 -0.05 -0.56 0.04 0.05 0.53 -0.04 3 1 0.17 0.19 0.48 -0.13 -0.14 -0.37 0.14 0.15 0.39 4 6 -0.01 0.02 -0.04 -0.01 -0.06 -0.03 -0.02 -0.06 -0.03 5 1 0.17 0.19 0.48 0.13 0.14 0.37 0.14 0.15 0.40 6 1 -0.05 -0.45 0.02 0.05 0.56 -0.04 0.05 0.53 -0.04 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.09 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 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 -- 3272.2566 3272.9396 3284.4111 Red. masses -- 1.0710 1.0703 1.0806 Frc consts -- 6.7565 6.7549 6.8680 IR Inten -- 0.1137 48.7857 13.7453 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 1 0.00 -0.03 0.00 0.01 0.07 -0.01 0.00 -0.03 0.00 3 1 -0.01 -0.01 -0.02 0.01 0.01 0.04 -0.01 -0.01 -0.02 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.01 0.01 0.03 0.01 0.01 0.03 -0.01 -0.01 -0.03 6 1 0.00 0.04 0.00 0.01 0.07 -0.01 0.00 -0.03 0.00 7 6 0.00 -0.05 0.00 0.00 -0.04 0.00 0.01 0.04 0.00 8 1 -0.01 0.58 0.00 -0.01 0.52 0.00 0.01 -0.47 0.00 9 6 0.00 0.04 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 10 1 0.01 -0.53 0.00 -0.01 0.57 0.00 0.01 -0.37 0.00 11 6 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 -0.03 -0.03 -0.01 12 1 0.00 0.30 0.00 0.00 0.28 0.00 0.00 0.52 0.00 13 1 0.28 -0.16 0.08 0.26 -0.15 0.08 0.30 -0.17 0.08 14 6 0.02 0.01 0.01 -0.02 -0.01 -0.01 -0.02 -0.03 -0.01 15 1 0.00 -0.27 0.00 0.00 0.31 0.00 0.00 0.40 0.00 16 1 -0.26 0.15 -0.07 0.29 -0.17 0.08 0.23 -0.13 0.06 40 41 42 A A A Frequencies -- 3284.6212 3361.8139 3361.8458 Red. masses -- 1.0803 1.1154 1.1154 Frc consts -- 6.8667 7.4273 7.4273 IR Inten -- 0.2227 0.0434 44.3205 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 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 7 6 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 1 0.01 -0.36 0.00 0.00 0.09 0.00 0.00 -0.08 0.00 9 6 -0.01 -0.04 0.00 0.00 0.01 0.00 0.00 0.01 0.00 10 1 -0.01 0.46 0.00 0.00 -0.08 0.00 0.00 -0.09 0.00 11 6 -0.03 -0.03 -0.01 0.04 -0.06 0.01 -0.04 0.05 -0.01 12 1 0.00 0.41 0.00 0.01 0.45 0.00 -0.01 -0.43 0.00 13 1 0.24 -0.13 0.07 -0.48 0.25 -0.14 0.45 -0.24 0.13 14 6 0.03 0.03 0.01 -0.04 0.05 -0.01 -0.04 0.06 -0.01 15 1 0.00 -0.53 0.00 -0.01 -0.43 0.00 -0.01 -0.45 0.00 16 1 -0.30 0.17 -0.09 0.45 -0.24 0.13 0.48 -0.25 0.14 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 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 -- 113.456871323.369821340.29805 X 0.99998 0.00413 0.00571 Y -0.00386 0.99890 -0.04667 Z -0.00589 0.04664 0.99889 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.76341 0.06545 0.06462 Rotational constants (GHZ): 15.90685 1.36375 1.34652 3 imaginary frequencies ignored. Zero-point vibrational energy 375062.1 (Joules/Mol) 89.64200 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 149.62 431.07 482.90 594.18 817.01 (Kelvin) 887.26 1056.53 1274.68 1277.00 1297.26 1316.95 1413.77 1430.24 1441.41 1468.95 1486.78 1707.99 1768.94 1803.47 1870.37 1901.56 1914.51 1940.70 2098.18 2101.75 2145.20 2165.92 2574.07 2577.18 4527.52 4539.07 4593.30 4621.49 4708.04 4709.02 4725.53 4725.83 4836.89 4836.94 Zero-point correction= 0.142854 (Hartree/Particle) Thermal correction to Energy= 0.148447 Thermal correction to Enthalpy= 0.149391 Thermal correction to Gibbs Free Energy= 0.113582 Sum of electronic and zero-point Energies= -234.466695 Sum of electronic and thermal Energies= -234.461102 Sum of electronic and thermal Enthalpies= -234.460158 Sum of electronic and thermal Free Energies= -234.495967 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 93.152 20.852 75.366 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.801 Vibrational 91.374 14.890 9.436 Vibration 1 0.605 1.946 3.378 Vibration 2 0.692 1.674 1.419 Vibration 3 0.717 1.604 1.233 Vibration 4 0.777 1.442 0.916 Vibration 5 0.924 1.101 0.508 Vibration 6 0.976 0.997 0.422 Q Log10(Q) Ln(Q) Total Bot 0.570199D-52 -52.243974 -120.296195 Total V=0 0.291068D+14 13.463994 31.001992 Vib (Bot) 0.121486D-64 -64.915474 -149.473403 Vib (Bot) 1 0.197189D+01 0.294883 0.678994 Vib (Bot) 2 0.634890D+00 -0.197301 -0.454303 Vib (Bot) 3 0.554754D+00 -0.255900 -0.589231 Vib (Bot) 4 0.427454D+00 -0.369111 -0.849909 Vib (Bot) 5 0.271605D+00 -0.566063 -1.303408 Vib (Bot) 6 0.237974D+00 -0.623470 -1.435593 Vib (V=0) 0.620146D+01 0.792494 1.824784 Vib (V=0) 1 0.253430D+01 0.403857 0.929916 Vib (V=0) 2 0.130814D+01 0.116653 0.268604 Vib (V=0) 3 0.124683D+01 0.095806 0.220603 Vib (V=0) 4 0.115781D+01 0.063638 0.146532 Vib (V=0) 5 0.106901D+01 0.028981 0.066730 Vib (V=0) 6 0.105374D+01 0.022735 0.052349 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.160584D+06 5.205703 11.986574 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003525239 0.008522070 -0.012554064 2 1 0.000993059 -0.008117725 0.001387305 3 1 -0.002829761 0.002102815 0.007750587 4 6 -0.003531039 -0.008522363 0.012572652 5 1 0.002832933 -0.002107455 -0.007758119 6 1 -0.000999337 0.008114278 -0.001382276 7 6 0.018993433 0.001579348 -0.007205224 8 1 -0.000411909 -0.010238250 0.000317083 9 6 -0.018996692 -0.001569850 0.007174973 10 1 0.000415417 0.010245865 -0.000313849 11 6 -0.010337399 0.004735528 0.002944986 12 1 -0.000131275 0.010015172 -0.000016247 13 1 -0.008665076 -0.004425149 0.002536696 14 6 0.010348038 -0.004736229 -0.002940369 15 1 0.000129146 -0.010018496 0.000022119 16 1 0.008665223 0.004420441 -0.002536253 ------------------------------------------------------------------- Cartesian Forces: Max 0.018996692 RMS 0.007199321 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 --- -0.00274 -0.00139 -0.00124 0.00098 0.00837 Eigenvalues --- 0.00918 0.01102 0.02615 0.02811 0.03095 Eigenvalues --- 0.04221 0.04470 0.05696 0.06008 0.06438 Eigenvalues --- 0.07302 0.07955 0.08194 0.08395 0.11493 Eigenvalues --- 0.12521 0.14055 0.14975 0.16561 0.16911 Eigenvalues --- 0.19979 0.21098 0.24733 0.31952 0.44731 Eigenvalues --- 0.52832 0.59605 0.62776 0.72250 0.79109 Eigenvalues --- 0.85646 0.88202 0.90583 1.00356 1.01673 Eigenvalues --- 1.62014 1.62122 Eigenvalue 1 is -2.74D-03 should be greater than 0.000000 Eigenvector: Z15 Z12 Z10 Z8 Z14 1 0.46945 0.46933 -0.42039 -0.42030 0.16928 Z11 Z9 Z7 Z16 Z13 1 0.16921 -0.12292 -0.12289 0.10498 0.10486 Eigenvalue 2 is -1.39D-03 should be greater than 0.000000 Eigenvector: Y16 Y13 Y3 Y5 X15 1 0.34975 0.34971 -0.26892 -0.26877 0.25841 X12 X8 X10 Y1 Y4 1 0.25831 -0.23019 -0.23015 -0.18051 -0.18045 Eigenvalue 3 is -1.24D-03 should be greater than 0.000000 Eigenvector: Z8 Z10 Z6 Z2 Z12 1 0.31515 -0.31512 0.28716 -0.28686 -0.28328 Z15 Y5 Y3 X12 X15 1 0.28303 0.26101 -0.26094 -0.21680 0.21671 Quadratic step=3.256D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.396D-04. Angle between NR and scaled steps= 2.51 degrees. Angle between quadratic step and forces= 73.87 degrees. Linear search not attempted -- first point. TrRot= -0.000007 -0.000001 -0.000030 0.739008 0.000507 -0.739609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.02802 0.00353 0.00000 0.02434 0.02449 1.05251 Y1 -0.32089 0.00852 0.00000 -0.01016 -0.01047 -0.33136 Z1 0.99649 -0.01255 0.00000 -0.03612 -0.03643 0.96006 X2 1.22693 0.00099 0.00000 0.03218 0.03114 1.25807 Y2 -2.35622 -0.00812 0.00000 -0.03481 -0.03520 -2.39142 Z2 1.13741 0.00139 0.00000 -0.05415 -0.05383 1.08358 X3 0.39719 -0.00283 0.00000 0.04968 0.05093 0.44812 Y3 0.37269 0.00210 0.00000 -0.05303 -0.05233 0.32036 Z3 2.82116 0.00775 0.00000 0.01769 0.01738 2.83854 X4 -1.02809 -0.00353 0.00000 -0.02448 -0.02465 -1.05273 Y4 0.32186 -0.00852 0.00000 0.00986 0.01016 0.33202 Z4 -0.99655 0.01257 0.00000 0.03564 0.03589 -0.96066 X5 -0.39708 0.00283 0.00000 -0.04993 -0.05119 -0.44827 Y5 -0.37113 -0.00211 0.00000 0.05251 0.05181 -0.31932 Z5 -2.82134 -0.00776 0.00000 -0.01813 -0.01789 -2.83923 X6 -1.22745 -0.00100 0.00000 -0.03227 -0.03124 -1.25869 Y6 2.35719 0.00811 0.00000 0.03449 0.03488 2.39206 Z6 -1.13701 -0.00138 0.00000 0.05356 0.05318 -1.08383 X7 -3.53416 0.01899 0.00000 -0.01671 -0.01733 -3.55149 Y7 -0.85797 0.00158 0.00000 0.01142 0.01346 -0.84451 Z7 -0.31989 -0.00721 0.00000 0.02753 0.02912 -0.29077 X8 -3.57174 -0.00041 0.00000 -0.01188 -0.01372 -3.58547 Y8 -2.89274 -0.01024 0.00000 -0.01566 -0.01359 -2.90633 Z8 -0.31452 0.00032 0.00000 0.06863 0.07093 -0.24359 X9 3.53440 -0.01900 0.00000 0.01658 0.01719 3.55159 Y9 0.85798 -0.00157 0.00000 -0.01144 -0.01348 0.84450 Z9 0.31953 0.00717 0.00000 -0.02764 -0.02929 0.29024 X10 3.57246 0.00042 0.00000 0.01176 0.01359 3.58605 Y10 2.89272 0.01025 0.00000 0.01564 0.01356 2.90628 Z10 0.31258 -0.00031 0.00000 -0.06766 -0.07003 0.24255 X11 -5.58697 -0.01034 0.00000 -0.07019 -0.06984 -5.65681 Y11 0.41305 0.00474 0.00000 0.00768 0.01117 0.42423 Z11 0.27721 0.00294 0.00000 -0.01860 -0.01666 0.26055 X12 -5.62282 -0.00013 0.00000 -0.09317 -0.09160 -5.71442 Y12 2.44347 0.01002 0.00000 0.03276 0.03628 2.47975 Z12 0.29243 -0.00002 0.00000 -0.04979 -0.04853 0.24390 X13 -7.31898 -0.00867 0.00000 -0.08592 -0.08597 -7.40495 Y13 -0.52045 -0.00443 0.00000 -0.02103 -0.01632 -0.53676 Z13 0.77025 0.00254 0.00000 -0.02786 -0.02493 0.74532 X14 5.58684 0.01035 0.00000 0.07037 0.07001 5.65686 Y14 -0.41400 -0.00474 0.00000 -0.00737 -0.01087 -0.42486 Z14 -0.27677 -0.00294 0.00000 0.01886 0.01686 -0.25991 X15 5.62210 0.00013 0.00000 0.09347 0.09188 5.71398 Y15 -2.44443 -0.01002 0.00000 -0.03244 -0.03596 -2.48039 Z15 -0.29067 0.00002 0.00000 0.04935 0.04802 -0.24264 X16 7.31912 0.00867 0.00000 0.08627 0.08631 7.40543 Y16 0.51867 0.00442 0.00000 0.02161 0.01690 0.53557 Z16 -0.77043 -0.00254 0.00000 0.02919 0.02620 -0.74423 Item Value Threshold Converged? Maximum Force 0.018997 0.000450 NO RMS Force 0.007199 0.000300 NO Maximum Displacement 0.091879 0.001800 NO RMS Displacement 0.043337 0.001200 NO Predicted change in Energy=-2.166181D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP69|Freq|RB3LYP|6-31G(d)|C6H10|MTS110|23-Oct-2012|0||# freq b3lyp/6-31g(d) geom=connectivity||MS_15_hexadiene_FREQ_anti2_rea ct||0,1|C,0.54400233,-0.16980771,0.52732215|H,0.64926237,-1.24686,0.60 189144|H,0.21018423,0.19721887,1.49289144|C,-0.54403972,0.17032027,-0. 5273531|H,-0.21012642,-0.19639343,-1.49299038|H,-0.64953636,1.2473706, -0.60168106|C,-1.87019796,-0.45401749,-0.16927647|H,-1.89008522,-1.530 77045,-0.16643691|C,1.87032612,0.45402455,0.16908737|H,1.89046675,1.53 075936,0.16540823|C,-2.9564976,0.21857878,0.14669363|H,-2.97546881,1.2 9302973,0.15474856|H,-3.87303527,-0.27540773,0.40759791|C,2.95642999,- 0.2190784,-0.1464603|H,2.97508581,-1.29353544,-0.15381338|H,3.8731139, 0.2744684,-0.4076956||Version=EM64W-G09RevC.01|State=1-A|HF=-234.60954 9|RMSD=2.465e-009|RMSF=7.199e-003|ZeroPoint=0.1428536|Thermal=0.148446 5|Dipole=-0.0000277,0.0000379,-0.0000886|DipoleDeriv=-0.0002234,-0.005 4141,0.0146837,-0.0708258,0.1193982,0.01442,0.0561032,0.0256354,0.1606 346,0.0041212,0.0189487,-0.0148418,-0.0039316,-0.1456651,0.0410065,-0. 0079749,0.0009506,0.0292548,-0.0334653,0.0191897,0.0646974,-0.0165799, 0.0336161,-0.0566349,0.0472838,-0.0396678,-0.113278,-0.000304,-0.00541 41,0.0146941,-0.0708464,0.1194822,0.0143755,0.0561186,0.0255555,0.1606 296,-0.0334089,0.0191303,0.0647086,-0.0166174,0.033622,-0.0565826,0.04 73013,-0.039621,-0.1132856,0.0040804,0.0189663,-0.0148459,-0.0038991,- 0.1456814,0.040971,-0.0079854,0.000909,0.0292655,0.2168632,-0.0200525, -0.0976621,0.1470249,0.1353888,0.0072154,-0.1962246,-0.0006731,-0.1393 9,0.0053821,0.0096541,0.0252925,-0.0244176,-0.1355369,0.0007704,0.0446 127,0.0063595,0.0975983,0.2168808,-0.0201482,-0.0976215,0.1468531,0.13 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File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 23 14:56:15 2012.