Entering Link 1 = C:\G09W\l1.exe PID= 4160. 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 24-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\smw110\Desktop\Module_3\hexadiene_ci_freq.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; -------------------------- hexadiene app optimisation -------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.99918 0.20317 -0.15033 H -3.92239 -0.32655 -0.3701 H -3.03688 1.28939 -0.20997 C -1.87946 -0.44104 0.18057 H -1.89033 -1.53193 0.22554 C -0.5603 0.21215 0.4901 H -0.67351 1.30408 0.47002 H -0.2436 -0.05322 1.50924 C 0.5603 -0.21215 -0.4901 H 0.2436 0.05322 -1.50924 H 0.67351 -1.30408 -0.47002 C 1.87946 0.44104 -0.18057 H 1.89033 1.53193 -0.22554 C 2.99918 -0.20317 0.15033 H 3.03688 -1.28939 0.20997 H 3.92239 0.32655 0.3701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.999176 0.203167 -0.150326 2 1 0 -3.922394 -0.326553 -0.370096 3 1 0 -3.036875 1.289386 -0.209965 4 6 0 -1.879456 -0.441044 0.180570 5 1 0 -1.890327 -1.531932 0.225542 6 6 0 -0.560300 0.212149 0.490100 7 1 0 -0.673513 1.304079 0.470019 8 1 0 -0.243598 -0.053218 1.509237 9 6 0 0.560300 -0.212149 -0.490100 10 1 0 0.243598 0.053218 -1.509237 11 1 0 0.673513 -1.304079 -0.470019 12 6 0 1.879456 0.441044 -0.180570 13 1 0 1.890327 1.531932 -0.225542 14 6 0 2.999176 -0.203167 0.150326 15 1 0 3.036875 -1.289386 0.209965 16 1 0 3.922394 0.326553 0.370096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086846 0.000000 3 H 1.088508 1.849606 0.000000 4 C 1.333520 2.118948 2.118142 0.000000 5 H 2.093177 2.436600 3.076373 1.091868 0.000000 6 C 2.521576 3.511953 2.789974 1.504207 2.209248 7 H 2.646799 3.730950 2.459284 2.140919 3.095701 8 H 3.226933 4.140066 3.544100 2.142848 2.558551 9 C 3.599695 4.485760 3.908037 2.540590 2.873943 10 H 3.519191 4.335592 3.738679 2.758097 3.174239 11 H 3.982793 4.699777 4.534387 2.772317 2.666270 12 C 4.884522 5.855475 4.989074 3.877875 4.274204 13 H 5.067398 6.104310 4.933194 4.274204 4.887135 14 C 6.019613 6.942205 6.228278 4.884522 5.067398 15 H 6.228278 7.049465 6.611872 4.989074 4.933194 16 H 6.942205 7.906652 7.049465 5.855475 6.104310 6 7 8 9 10 6 C 0.000000 7 H 1.097967 0.000000 8 H 1.099709 1.762684 0.000000 9 C 1.548084 2.177859 2.160754 0.000000 10 H 2.160754 2.514597 3.059391 1.099709 0.000000 11 H 2.177859 3.082310 2.514597 1.097967 1.762684 12 C 2.540590 2.772317 2.758097 1.504207 2.142848 13 H 2.873943 2.666270 3.174239 2.209248 2.558551 14 C 3.599695 3.982793 3.519191 2.521576 3.226933 15 H 3.908037 4.534387 3.738679 2.789974 3.544100 16 H 4.485760 4.699777 4.335592 3.511953 4.140066 11 12 13 14 15 11 H 0.000000 12 C 2.140919 0.000000 13 H 3.095701 1.091868 0.000000 14 C 2.646799 1.333520 2.093177 0.000000 15 H 2.459284 2.118142 3.076373 1.088508 0.000000 16 H 3.730950 2.118948 2.436600 1.086846 1.849606 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 -2.999176 0.203167 -0.150326 2 1 0 -3.922394 -0.326553 -0.370096 3 1 0 -3.036875 1.289386 -0.209965 4 6 0 -1.879456 -0.441044 0.180570 5 1 0 -1.890327 -1.531932 0.225542 6 6 0 -0.560300 0.212149 0.490100 7 1 0 -0.673513 1.304079 0.470019 8 1 0 -0.243598 -0.053218 1.509237 9 6 0 0.560300 -0.212149 -0.490100 10 1 0 0.243598 0.053218 -1.509237 11 1 0 0.673513 -1.304079 -0.470019 12 6 0 1.879456 0.441044 -0.180570 13 1 0 1.890327 1.531932 -0.225542 14 6 0 2.999176 -0.203167 0.150326 15 1 0 3.036875 -1.289386 0.209965 16 1 0 3.922394 0.326553 0.370096 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773257 1.3347688 1.3143447 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4859559450 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (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=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611710351 A.U. after 13 cycles Convg = 0.2419D-08 -V/T = 2.0103 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=19463325. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 7.65D+01 5.72D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 1.23D+01 8.83D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 8.03D-01 1.67D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.56D-03 1.14D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 4.19D-05 7.75D-04. 22 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 6.43D-08 2.89D-05. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 6.86D-11 1.11D-06. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.02D-13 5.55D-08. Inverted reduced A of dimension 162 with in-core refinement. Isotropic polarizability for W= 0.000000 63.29 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63050 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45812 -0.43915 Alpha occ. eigenvalues -- -0.40102 -0.39953 -0.38019 -0.35062 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25909 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02740 0.10998 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14703 0.15083 0.15795 0.18784 0.18827 Alpha virt. eigenvalues -- 0.19139 0.20592 0.24366 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37742 0.48794 0.51648 0.53035 Alpha virt. eigenvalues -- 0.53184 0.54845 0.58048 0.60560 0.60760 Alpha virt. eigenvalues -- 0.65082 0.66974 0.67848 0.68781 0.70383 Alpha virt. eigenvalues -- 0.74651 0.76287 0.79367 0.83501 0.84898 Alpha virt. eigenvalues -- 0.86694 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93340 0.95924 0.96570 0.99380 1.10445 Alpha virt. eigenvalues -- 1.17506 1.18920 1.30453 1.30960 1.33667 Alpha virt. eigenvalues -- 1.37832 1.47344 1.48766 1.60933 1.62171 Alpha virt. eigenvalues -- 1.67715 1.71123 1.75447 1.85542 1.90208 Alpha virt. eigenvalues -- 1.91168 1.94121 1.98934 1.99918 2.01713 Alpha virt. eigenvalues -- 2.08914 2.13631 2.20150 2.23356 2.25379 Alpha virt. eigenvalues -- 2.34890 2.35739 2.41823 2.46360 2.51944 Alpha virt. eigenvalues -- 2.59878 2.61720 2.78459 2.78807 2.85127 Alpha virt. eigenvalues -- 2.93622 4.10563 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39383 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007051 0.365379 0.368717 0.684987 -0.047489 -0.032343 2 H 0.365379 0.568439 -0.043773 -0.024702 -0.008201 0.004904 3 H 0.368717 -0.043773 0.574892 -0.035268 0.006120 -0.012413 4 C 0.684987 -0.024702 -0.035268 4.770391 0.367101 0.388362 5 H -0.047489 -0.008201 0.006120 0.367101 0.610144 -0.056899 6 C -0.032343 0.004904 -0.012413 0.388362 -0.056899 5.054533 7 H -0.006775 0.000054 0.007093 -0.037947 0.005400 0.367802 8 H 0.000816 -0.000207 0.000154 -0.032391 -0.001951 0.363104 9 C -0.001595 -0.000103 0.000191 -0.041030 -0.002107 0.351928 10 H 0.001651 -0.000051 0.000066 0.000502 -0.000168 -0.044004 11 H 0.000082 0.000005 0.000020 -0.002065 0.004042 -0.038447 12 C -0.000045 0.000002 -0.000008 0.003959 0.000030 -0.041030 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002107 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001595 15 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 7 8 9 10 11 12 1 C -0.006775 0.000816 -0.001595 0.001651 0.000082 -0.000045 2 H 0.000054 -0.000207 -0.000103 -0.000051 0.000005 0.000002 3 H 0.007093 0.000154 0.000191 0.000066 0.000020 -0.000008 4 C -0.037947 -0.032391 -0.041030 0.000502 -0.002065 0.003959 5 H 0.005400 -0.001951 -0.002107 -0.000168 0.004042 0.000030 6 C 0.367802 0.363104 0.351928 -0.044004 -0.038447 -0.041030 7 H 0.597702 -0.035495 -0.038447 -0.004591 0.005350 -0.002065 8 H -0.035495 0.596271 -0.044004 0.006301 -0.004591 0.000502 9 C -0.038447 -0.044004 5.054533 0.363104 0.367802 0.388362 10 H -0.004591 0.006301 0.363104 0.596271 -0.035495 -0.032391 11 H 0.005350 -0.004591 0.367802 -0.035495 0.597702 -0.037947 12 C -0.002065 0.000502 0.388362 -0.032391 -0.037947 4.770391 13 H 0.004042 -0.000168 -0.056899 -0.001951 0.005400 0.367101 14 C 0.000082 0.001651 -0.032343 0.000816 -0.006775 0.684987 15 H 0.000020 0.000066 -0.012413 0.000154 0.007093 -0.035268 16 H 0.000005 -0.000051 0.004904 -0.000207 0.000054 -0.024702 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 -0.000008 0.000002 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002107 -0.001595 0.000191 -0.000103 7 H 0.004042 0.000082 0.000020 0.000005 8 H -0.000168 0.001651 0.000066 -0.000051 9 C -0.056899 -0.032343 -0.012413 0.004904 10 H -0.001951 0.000816 0.000154 -0.000207 11 H 0.005400 -0.006775 0.007093 0.000054 12 C 0.367101 0.684987 -0.035268 -0.024702 13 H 0.610144 -0.047489 0.006120 -0.008201 14 C -0.047489 5.007051 0.368717 0.365379 15 H 0.006120 0.368717 0.574892 -0.043773 16 H -0.008201 0.365379 -0.043773 0.568439 Mulliken atomic charges: 1 1 C -0.340435 2 H 0.138254 3 H 0.134209 4 C -0.041878 5 H 0.123972 6 C -0.301883 7 H 0.137768 8 H 0.149994 9 C -0.301883 10 H 0.149994 11 H 0.137768 12 C -0.041878 13 H 0.123972 14 C -0.340435 15 H 0.134209 16 H 0.138254 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067972 4 C 0.082093 6 C -0.014121 9 C -0.014121 12 C 0.082093 14 C -0.067972 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.106843 2 H 0.013840 3 H 0.017947 4 C 0.069917 5 H -0.013614 6 C 0.103726 7 H -0.041179 8 H -0.043794 9 C 0.103726 10 H -0.043794 11 H -0.041179 12 C 0.069917 13 H -0.013614 14 C -0.106843 15 H 0.017947 16 H 0.013840 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.075056 2 H 0.000000 3 H 0.000000 4 C 0.056303 5 H 0.000000 6 C 0.018753 7 H 0.000000 8 H 0.000000 9 C 0.018753 10 H 0.000000 11 H 0.000000 12 C 0.056303 13 H 0.000000 14 C -0.075056 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 926.2721 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= -38.3820 YY= -35.8018 ZZ= -40.5344 XY= 0.1568 XZ= 1.1432 YZ= -0.4382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1426 YY= 2.4376 ZZ= -2.2950 XY= 0.1568 XZ= 1.1432 YZ= -0.4382 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= -1038.5351 YYYY= -100.4546 ZZZZ= -83.7473 XXXY= 8.2921 XXXZ= 27.3124 YYYX= -1.1986 YYYZ= -0.9523 ZZZX= -0.3392 ZZZY= -0.9001 XXYY= -187.1080 XXZZ= -215.9068 YYZZ= -33.4082 XXYZ= -0.2016 YYXZ= 0.4447 ZZXY= 0.0973 N-N= 2.114859559450D+02 E-N=-9.649384898206D+02 KE= 2.322230944553D+02 Symmetry AG KE= 1.176806948611D+02 Symmetry AU KE= 1.145423995942D+02 Exact polarizability: 93.187 -7.739 58.616 10.108 -2.603 38.076 Approx polarizability: 117.304 -18.328 87.031 17.278 -6.650 54.751 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 --- -9.4816 -0.0011 -0.0006 -0.0004 3.7607 13.0292 Low frequencies --- 74.2876 80.9991 121.4193 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 -- 74.2876 80.9991 121.4127 Red. masses -- 2.7380 2.6590 2.4735 Frc consts -- 0.0089 0.0103 0.0215 IR Inten -- 0.0199 0.1169 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.22 0.04 0.18 -0.02 0.13 0.01 -0.10 2 1 -0.07 0.03 0.26 -0.02 0.32 -0.11 0.11 0.06 -0.13 3 1 -0.11 0.03 0.44 0.18 0.19 0.11 0.23 0.01 -0.27 4 6 0.02 0.00 -0.10 -0.05 0.00 -0.05 0.03 -0.03 0.13 5 1 0.07 -0.01 -0.31 -0.19 -0.01 -0.17 -0.06 -0.02 0.29 6 6 0.04 -0.01 -0.13 0.01 -0.18 0.06 0.06 -0.08 0.11 7 1 0.04 -0.01 -0.11 0.11 -0.17 0.16 0.06 -0.08 0.29 8 1 0.05 -0.03 -0.14 -0.05 -0.30 0.05 0.19 -0.25 0.02 9 6 0.04 -0.01 -0.13 0.01 -0.18 0.06 -0.06 0.08 -0.11 10 1 0.05 -0.03 -0.14 -0.05 -0.30 0.05 -0.19 0.25 -0.02 11 1 0.04 -0.01 -0.11 0.11 -0.17 0.16 -0.06 0.08 -0.29 12 6 0.02 0.00 -0.10 -0.05 0.00 -0.05 -0.03 0.03 -0.13 13 1 0.07 -0.01 -0.31 -0.19 -0.01 -0.17 0.06 0.02 -0.29 14 6 -0.06 0.02 0.22 0.04 0.18 -0.02 -0.13 -0.01 0.10 15 1 -0.11 0.03 0.44 0.18 0.19 0.11 -0.23 -0.01 0.27 16 1 -0.07 0.03 0.26 -0.02 0.32 -0.11 -0.11 -0.06 0.13 4 5 6 AU AG AG Frequencies -- 220.6682 348.8494 394.4865 Red. masses -- 1.7640 2.4938 1.9818 Frc consts -- 0.0506 0.1788 0.1817 IR Inten -- 0.1575 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.03 0.16 0.00 0.02 0.08 0.05 0.03 2 1 -0.08 0.12 0.26 0.21 -0.01 -0.18 -0.08 0.30 0.12 3 1 0.17 0.03 -0.27 0.11 0.01 0.28 0.38 0.06 -0.01 4 6 -0.04 -0.01 0.10 0.17 0.01 -0.04 -0.02 -0.15 -0.01 5 1 -0.17 0.00 0.41 0.30 0.00 -0.29 -0.12 -0.14 0.10 6 6 0.02 -0.04 -0.13 0.07 0.09 0.00 -0.06 -0.04 -0.07 7 1 0.03 -0.04 -0.20 0.06 0.08 -0.16 -0.23 -0.06 -0.23 8 1 0.10 0.04 -0.13 0.11 0.22 0.02 -0.09 0.17 -0.01 9 6 0.02 -0.04 -0.13 -0.07 -0.09 0.00 0.06 0.04 0.07 10 1 0.10 0.04 -0.13 -0.11 -0.22 -0.02 0.09 -0.17 0.01 11 1 0.03 -0.04 -0.20 -0.06 -0.08 0.16 0.23 0.06 0.23 12 6 -0.04 -0.01 0.10 -0.17 -0.01 0.04 0.02 0.15 0.01 13 1 -0.17 0.00 0.41 -0.30 0.00 0.29 0.12 0.14 -0.10 14 6 0.01 0.05 0.03 -0.16 0.00 -0.02 -0.08 -0.05 -0.03 15 1 0.17 0.03 -0.27 -0.11 -0.01 -0.28 -0.38 -0.06 0.01 16 1 -0.08 0.12 0.26 -0.21 0.01 0.18 0.08 -0.30 -0.12 7 8 9 AU AG AU Frequencies -- 462.2722 625.6959 669.5184 Red. masses -- 1.9605 1.5557 1.4847 Frc consts -- 0.2468 0.3588 0.3921 IR Inten -- 2.8985 0.0000 20.0044 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 0.00 -0.26 0.11 0.05 0.05 -0.49 -0.13 0.05 0.47 3 1 -0.33 -0.04 -0.18 -0.06 0.03 0.31 0.14 -0.02 -0.28 4 6 0.00 0.13 0.00 -0.08 -0.03 0.11 0.04 -0.02 -0.12 5 1 -0.04 0.13 0.09 -0.03 -0.05 -0.23 -0.01 0.00 0.21 6 6 0.10 -0.06 0.01 -0.03 0.01 0.04 -0.03 0.03 0.05 7 1 0.30 -0.04 0.19 -0.11 0.00 -0.11 -0.06 0.03 0.19 8 1 0.06 -0.28 -0.03 0.09 0.19 0.05 -0.18 -0.13 0.05 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 -0.09 -0.19 -0.05 -0.18 -0.13 0.05 11 1 0.30 -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 0.03 -0.11 0.04 -0.02 -0.12 13 1 -0.04 0.13 0.09 0.03 0.05 0.23 -0.01 0.00 0.21 14 6 -0.10 -0.03 -0.02 0.03 -0.01 0.03 0.01 -0.01 0.02 15 1 -0.33 -0.04 -0.18 0.06 -0.03 -0.31 0.14 -0.02 -0.28 16 1 0.00 -0.26 0.11 -0.05 -0.05 0.49 -0.13 0.05 0.47 10 11 12 AU AU AG Frequencies -- 788.3938 938.1573 938.4370 Red. masses -- 1.2171 1.9918 1.3476 Frc consts -- 0.4457 1.0329 0.6993 IR Inten -- 4.0247 12.7880 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.11 -0.03 0.03 -0.01 0.02 0.11 2 1 0.00 -0.06 0.10 -0.24 0.32 -0.30 0.20 -0.11 -0.46 3 1 -0.10 0.01 -0.05 0.32 -0.02 -0.17 0.03 -0.01 -0.46 4 6 0.01 0.01 -0.04 -0.06 -0.06 -0.04 0.02 0.01 -0.03 5 1 -0.09 0.01 0.00 0.04 -0.06 0.02 -0.05 0.01 0.00 6 6 0.04 -0.05 0.06 0.13 0.06 0.04 -0.01 -0.03 -0.02 7 1 0.05 -0.06 -0.45 0.17 0.07 0.04 -0.05 -0.03 -0.03 8 1 -0.16 0.40 0.23 0.15 0.07 0.04 -0.02 0.00 -0.01 9 6 0.04 -0.05 0.06 0.13 0.06 0.04 0.01 0.03 0.02 10 1 -0.16 0.40 0.23 0.15 0.07 0.04 0.02 0.00 0.01 11 1 0.05 -0.06 -0.45 0.17 0.07 0.04 0.05 0.03 0.03 12 6 0.01 0.01 -0.04 -0.06 -0.06 -0.04 -0.02 -0.01 0.03 13 1 -0.09 0.01 0.00 0.04 -0.06 0.02 0.05 -0.01 0.00 14 6 -0.02 0.01 0.00 -0.11 -0.03 0.03 0.01 -0.02 -0.11 15 1 -0.10 0.01 -0.05 0.32 -0.02 -0.17 -0.03 0.01 0.46 16 1 0.00 -0.06 0.10 -0.24 0.32 -0.30 -0.20 0.11 0.46 13 14 15 AU AG AG Frequencies -- 939.9575 941.3950 1002.2019 Red. masses -- 1.4284 1.4210 1.8522 Frc consts -- 0.7435 0.7420 1.0961 IR Inten -- 60.8735 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.12 0.06 0.05 -0.02 0.06 -0.01 0.00 2 1 -0.23 0.14 0.42 0.21 -0.31 0.18 0.14 -0.08 -0.15 3 1 -0.02 0.02 0.47 -0.38 0.03 0.06 -0.02 0.00 0.24 4 6 -0.03 -0.02 0.03 0.02 0.02 0.03 0.02 0.05 0.06 5 1 0.02 -0.02 -0.01 -0.23 0.02 -0.07 0.14 0.05 0.21 6 6 0.05 0.02 0.01 0.00 -0.10 -0.04 -0.15 0.02 -0.08 7 1 0.06 0.03 0.02 -0.19 -0.12 -0.18 -0.03 0.04 0.22 8 1 0.07 0.02 0.01 0.04 0.11 0.00 -0.38 -0.31 -0.09 9 6 0.05 0.02 0.01 0.00 0.10 0.04 0.15 -0.02 0.08 10 1 0.07 0.02 0.01 -0.04 -0.11 0.00 0.38 0.31 0.09 11 1 0.06 0.03 0.02 0.19 0.12 0.18 0.03 -0.04 -0.22 12 6 -0.03 -0.02 0.03 -0.02 -0.02 -0.03 -0.02 -0.05 -0.06 13 1 0.02 -0.02 -0.01 0.23 -0.02 0.07 -0.14 -0.05 -0.21 14 6 -0.01 -0.02 -0.12 -0.06 -0.05 0.02 -0.06 0.01 0.00 15 1 -0.02 0.02 0.47 0.38 -0.03 -0.06 0.02 0.00 -0.24 16 1 -0.23 0.14 0.42 -0.21 0.31 -0.18 -0.14 0.08 0.15 16 17 18 AG AU AG Frequencies -- 1033.8605 1035.8377 1042.5855 Red. masses -- 2.5003 1.0877 1.3193 Frc consts -- 1.5746 0.6876 0.8449 IR Inten -- 0.0000 19.7095 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 0.00 0.01 -0.01 -0.01 0.01 0.01 2 1 0.03 -0.09 0.26 -0.03 -0.03 0.24 0.05 -0.02 -0.18 3 1 -0.02 0.00 -0.27 0.02 -0.01 -0.34 -0.10 0.02 0.27 4 6 0.02 0.01 -0.02 -0.02 -0.01 0.05 0.02 -0.01 -0.09 5 1 0.04 0.00 -0.22 0.05 -0.04 -0.54 -0.20 0.02 0.55 6 6 -0.15 0.07 0.20 0.01 0.00 0.01 0.00 0.01 0.07 7 1 -0.35 0.04 0.11 -0.08 -0.01 0.03 -0.05 0.00 -0.06 8 1 -0.15 0.17 0.23 0.11 0.05 -0.01 0.03 0.09 0.08 9 6 0.15 -0.07 -0.20 0.01 0.00 0.01 0.00 -0.01 -0.07 10 1 0.15 -0.17 -0.23 0.11 0.05 -0.01 -0.03 -0.09 -0.08 11 1 0.35 -0.04 -0.11 -0.08 -0.01 0.03 0.05 0.00 0.06 12 6 -0.02 -0.01 0.02 -0.02 -0.01 0.05 -0.02 0.01 0.09 13 1 -0.04 0.00 0.22 0.05 -0.04 -0.54 0.20 -0.02 -0.55 14 6 -0.03 -0.02 -0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 15 1 0.02 0.00 0.27 0.02 -0.01 -0.34 0.10 -0.02 -0.27 16 1 -0.03 0.09 -0.26 -0.03 -0.03 0.24 -0.05 0.02 0.18 19 20 21 AU AG AU Frequencies -- 1068.1507 1203.2412 1250.6555 Red. masses -- 1.3465 2.0967 1.4149 Frc consts -- 0.9051 1.7885 1.3039 IR Inten -- 9.5893 0.0000 0.5898 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 -0.05 -0.06 -0.01 -0.04 -0.03 -0.01 2 1 -0.13 0.17 0.00 -0.18 0.21 -0.06 -0.13 0.14 0.00 3 1 0.29 -0.04 -0.01 0.26 -0.03 0.07 0.14 -0.02 0.02 4 6 0.02 0.07 0.04 0.06 0.13 0.01 0.06 0.08 -0.02 5 1 0.40 0.07 -0.09 0.29 0.13 0.06 0.07 0.08 0.06 6 6 -0.06 -0.04 -0.02 -0.02 -0.15 0.02 -0.03 -0.07 0.03 7 1 0.27 -0.01 -0.13 -0.24 -0.17 -0.25 -0.42 -0.11 -0.03 8 1 -0.30 -0.06 0.05 -0.07 0.15 0.11 0.45 0.11 -0.08 9 6 -0.06 -0.04 -0.02 0.02 0.15 -0.02 -0.03 -0.07 0.03 10 1 -0.30 -0.06 0.05 0.07 -0.15 -0.11 0.45 0.11 -0.08 11 1 0.27 -0.01 -0.13 0.24 0.17 0.25 -0.42 -0.11 -0.03 12 6 0.02 0.07 0.04 -0.06 -0.13 -0.01 0.06 0.08 -0.02 13 1 0.40 0.07 -0.09 -0.29 -0.13 -0.06 0.07 0.08 0.06 14 6 -0.01 -0.05 0.00 0.05 0.06 0.01 -0.04 -0.03 -0.01 15 1 0.29 -0.04 -0.01 -0.26 0.03 -0.07 0.14 -0.02 0.02 16 1 -0.13 0.17 0.00 0.18 -0.21 0.06 -0.13 0.14 0.00 22 23 24 AU AG AG Frequencies -- 1289.2013 1323.3429 1338.6747 Red. masses -- 1.2802 1.1082 1.2604 Frc consts -- 1.2537 1.1435 1.3308 IR Inten -- 6.4568 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.02 -0.03 0.01 -0.01 0.07 -0.01 2 1 0.06 -0.08 0.07 0.04 -0.06 0.01 0.03 -0.02 0.01 3 1 -0.07 0.02 -0.04 0.14 -0.03 0.04 -0.25 0.06 -0.07 4 6 -0.02 -0.03 -0.03 -0.02 0.01 0.01 -0.02 -0.06 0.00 5 1 0.18 -0.03 0.07 -0.26 0.01 -0.10 0.53 -0.07 0.13 6 6 -0.08 0.01 0.04 0.03 -0.02 0.03 0.01 -0.04 0.02 7 1 0.45 0.05 -0.14 0.35 0.01 -0.15 0.23 -0.02 -0.14 8 1 0.44 0.03 -0.11 -0.45 0.03 0.20 -0.18 0.04 0.10 9 6 -0.08 0.01 0.04 -0.03 0.02 -0.03 -0.01 0.04 -0.02 10 1 0.44 0.03 -0.11 0.45 -0.03 -0.20 0.18 -0.04 -0.10 11 1 0.45 0.05 -0.14 -0.35 -0.01 0.15 -0.23 0.02 0.14 12 6 -0.02 -0.03 -0.03 0.02 -0.01 -0.01 0.02 0.06 0.00 13 1 0.18 -0.03 0.07 0.26 -0.01 0.10 -0.53 0.07 -0.13 14 6 0.01 0.03 0.00 -0.02 0.03 -0.01 0.01 -0.07 0.01 15 1 -0.07 0.02 -0.04 -0.14 0.03 -0.04 0.25 -0.06 0.07 16 1 0.06 -0.08 0.07 -0.04 0.06 -0.01 -0.03 0.02 -0.01 25 26 27 AU AG AG Frequencies -- 1342.6154 1384.5525 1473.7677 Red. masses -- 1.2415 1.4048 1.1815 Frc consts -- 1.3186 1.5866 1.5119 IR Inten -- 1.3927 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.01 0.01 -0.01 0.01 -0.01 0.02 -0.01 2 1 0.03 -0.06 0.02 0.07 -0.11 0.05 0.22 -0.40 0.08 3 1 0.30 -0.06 0.08 0.14 -0.01 0.01 0.39 0.03 0.11 4 6 -0.01 0.06 -0.01 -0.01 0.02 -0.02 -0.07 0.01 -0.02 5 1 -0.55 0.06 -0.15 0.00 0.02 -0.01 0.17 0.01 0.06 6 6 -0.03 0.02 0.01 -0.12 -0.03 0.02 0.03 -0.01 -0.01 7 1 0.21 0.05 -0.03 0.45 0.02 -0.21 -0.09 -0.01 0.19 8 1 0.07 0.00 -0.03 0.41 0.00 -0.14 0.01 0.17 0.05 9 6 -0.03 0.02 0.01 0.12 0.03 -0.02 -0.03 0.01 0.01 10 1 0.07 0.00 -0.03 -0.41 0.00 0.14 -0.01 -0.17 -0.05 11 1 0.21 0.05 -0.03 -0.45 -0.02 0.21 0.09 0.01 -0.19 12 6 -0.01 0.06 -0.01 0.01 -0.02 0.02 0.07 -0.01 0.02 13 1 -0.55 0.06 -0.15 0.00 -0.02 0.01 -0.17 -0.01 -0.06 14 6 0.03 -0.07 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.01 15 1 0.30 -0.06 0.08 -0.14 0.01 -0.01 -0.39 -0.03 -0.11 16 1 0.03 -0.06 0.02 -0.07 0.11 -0.05 -0.22 0.40 -0.08 28 29 30 AU AG AU Frequencies -- 1476.1863 1509.2486 1523.6873 Red. masses -- 1.1824 1.1104 1.1070 Frc consts -- 1.5181 1.4902 1.5142 IR Inten -- 1.5104 0.0000 5.6261 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 2 1 -0.23 0.42 -0.08 0.07 -0.12 0.03 -0.04 0.08 -0.02 3 1 -0.41 -0.03 -0.11 0.12 0.01 0.02 -0.08 -0.01 -0.01 4 6 0.07 -0.01 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 5 1 -0.20 -0.01 -0.06 0.05 0.00 0.00 -0.02 0.00 0.02 6 6 -0.03 0.01 0.01 0.03 0.04 0.04 -0.02 -0.04 -0.05 7 1 0.08 0.02 -0.11 -0.20 -0.01 -0.44 0.16 0.00 0.46 8 1 -0.01 -0.11 -0.04 -0.02 -0.47 -0.09 0.00 0.48 0.10 9 6 -0.03 0.01 0.01 -0.03 -0.04 -0.04 -0.02 -0.04 -0.05 10 1 -0.01 -0.11 -0.04 0.02 0.47 0.09 0.00 0.48 0.10 11 1 0.08 0.02 -0.11 0.20 0.01 0.44 0.16 0.00 0.46 12 6 0.07 -0.01 0.02 0.02 0.00 0.00 0.01 0.00 0.00 13 1 -0.20 -0.01 -0.06 -0.05 0.00 0.00 -0.02 0.00 0.02 14 6 0.02 -0.02 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 15 1 -0.41 -0.03 -0.11 -0.12 -0.01 -0.02 -0.08 -0.01 -0.01 16 1 -0.23 0.42 -0.08 -0.07 0.12 -0.03 -0.04 0.08 -0.02 31 32 33 AG AU AG Frequencies -- 1731.0689 1734.3106 3021.8660 Red. masses -- 4.4524 4.5022 1.0618 Frc consts -- 7.8610 7.9786 5.7130 IR Inten -- 0.0000 18.1307 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.12 0.07 -0.22 0.12 -0.07 0.00 0.00 0.00 2 1 0.02 0.32 0.00 -0.03 -0.32 0.01 0.00 0.00 0.00 3 1 -0.31 -0.18 -0.07 0.30 0.17 0.07 0.00 -0.01 0.00 4 6 -0.26 0.10 -0.08 0.27 -0.10 0.08 0.00 0.00 0.00 5 1 0.25 0.13 0.06 -0.26 -0.13 -0.06 0.00 0.02 0.00 6 6 0.04 -0.01 0.01 -0.05 0.00 -0.01 -0.01 -0.01 -0.05 7 1 -0.11 -0.02 -0.02 0.13 0.02 0.01 -0.04 0.32 -0.02 8 1 0.10 0.03 -0.01 -0.07 -0.03 -0.01 0.18 -0.16 0.58 9 6 -0.04 0.01 -0.01 -0.05 0.00 -0.01 0.01 0.01 0.05 10 1 -0.10 -0.03 0.01 -0.07 -0.03 -0.01 -0.18 0.16 -0.58 11 1 0.11 0.02 0.02 0.13 0.02 0.01 0.04 -0.32 0.02 12 6 0.26 -0.10 0.08 0.27 -0.10 0.08 0.00 0.00 0.00 13 1 -0.25 -0.13 -0.06 -0.26 -0.13 -0.06 0.00 -0.02 0.00 14 6 -0.23 0.12 -0.07 -0.22 0.12 -0.07 0.00 0.00 0.00 15 1 0.31 0.18 0.07 0.30 0.17 0.07 0.00 0.01 0.00 16 1 -0.02 -0.32 0.00 -0.03 -0.32 0.01 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3031.4706 3060.2636 3080.2236 Red. masses -- 1.0613 1.0983 1.1026 Frc consts -- 5.7462 6.0604 6.1635 IR Inten -- 53.5903 0.0000 35.8000 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 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 3 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.12 0.01 6 6 -0.01 -0.02 -0.04 -0.01 0.06 -0.02 0.01 -0.06 0.03 7 1 -0.04 0.38 -0.02 0.06 -0.63 0.01 -0.06 0.58 -0.01 8 1 0.17 -0.15 0.55 0.09 -0.07 0.29 -0.11 0.08 -0.35 9 6 -0.01 -0.02 -0.04 0.01 -0.06 0.02 0.01 -0.06 0.03 10 1 0.17 -0.15 0.55 -0.09 0.07 -0.29 -0.11 0.08 -0.35 11 1 -0.04 0.38 -0.02 -0.06 0.63 -0.01 -0.06 0.58 -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 -0.05 0.00 0.00 -0.12 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 AG AU AU Frequencies -- 3135.8318 3136.9224 3155.4687 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2771 6.2813 6.2550 IR Inten -- 0.0000 56.1518 14.7134 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 -0.14 -0.09 -0.03 -0.14 -0.08 -0.03 -0.34 -0.21 -0.08 3 1 0.00 0.10 0.00 0.00 0.09 0.00 -0.01 0.55 -0.03 4 6 0.00 -0.06 0.00 0.00 -0.06 0.00 -0.01 0.02 0.00 5 1 0.01 0.67 -0.03 0.01 0.67 -0.03 0.00 -0.16 0.01 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.04 0.00 -0.01 0.10 0.00 0.00 -0.01 0.00 8 1 -0.01 0.01 -0.03 -0.02 0.01 -0.05 0.01 0.00 0.01 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 -0.05 0.01 0.00 0.01 11 1 0.00 -0.04 0.00 -0.01 0.10 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 -0.01 -0.67 0.03 0.01 0.67 -0.03 0.00 -0.16 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 -0.10 0.00 0.00 0.09 0.00 -0.01 0.55 -0.03 16 1 0.14 0.09 0.03 -0.14 -0.08 -0.03 -0.34 -0.21 -0.08 40 41 42 AG AG AU Frequencies -- 3155.7263 3233.8755 3233.9028 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2576 6.8734 6.8736 IR Inten -- 0.0000 0.0000 45.4737 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.01 -0.04 -0.06 -0.01 0.04 0.06 0.01 2 1 0.34 0.21 0.08 0.47 0.27 0.11 -0.47 -0.27 -0.11 3 1 0.01 -0.55 0.03 -0.02 0.42 -0.02 0.02 -0.43 0.02 4 6 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 0.00 0.17 -0.01 0.00 0.08 0.00 0.00 -0.08 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 8 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 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 -0.17 0.01 0.00 -0.08 0.00 0.00 -0.08 0.00 14 6 0.04 -0.03 0.01 0.04 0.06 0.01 0.04 0.06 0.01 15 1 -0.01 0.55 -0.03 0.02 -0.42 0.02 0.02 -0.43 0.02 16 1 -0.34 -0.21 -0.08 -0.47 -0.27 -0.11 -0.47 -0.27 -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 -- 110.874551352.100251373.11106 X 0.99998 -0.00351 0.00546 Y 0.00345 0.99993 0.01144 Z -0.00550 -0.01142 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78119 0.06406 0.06308 Rotational constants (GHZ): 16.27733 1.33477 1.31434 Zero-point vibrational energy 374151.6 (Joules/Mol) 89.42439 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.88 116.54 174.69 317.49 501.92 (Kelvin) 567.58 665.11 900.24 963.29 1134.32 1349.80 1350.20 1352.39 1354.46 1441.94 1487.49 1490.34 1500.05 1536.83 1731.19 1799.41 1854.87 1903.99 1926.05 1931.72 1992.06 2120.42 2123.90 2171.47 2192.24 2490.62 2495.28 4347.79 4361.60 4403.03 4431.75 4511.76 4513.33 4540.01 4540.38 4652.82 4652.86 Zero-point correction= 0.142507 (Hartree/Particle) Thermal correction to Energy= 0.149853 Thermal correction to Enthalpy= 0.150797 Thermal correction to Gibbs Free Energy= 0.110933 Sum of electronic and zero-point Energies= -234.469204 Sum of electronic and thermal Energies= -234.461857 Sum of electronic and thermal Enthalpies= -234.460913 Sum of electronic and thermal Free Energies= -234.500777 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.034 25.460 83.902 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.257 19.498 17.949 Vibration 1 0.599 1.966 4.036 Vibration 2 0.600 1.962 3.867 Vibration 3 0.609 1.931 3.078 Vibration 4 0.647 1.810 1.954 Vibration 5 0.726 1.578 1.171 Vibration 6 0.761 1.482 0.983 Vibration 7 0.820 1.334 0.760 Q Log10(Q) Ln(Q) Total Bot 0.942833D-51 -51.025565 -117.490706 Total V=0 0.333341D+15 14.522889 33.440188 Vib (Bot) 0.198618D-63 -63.701982 -146.679235 Vib (Bot) 1 0.277462D+01 0.443203 1.020512 Vib (Bot) 2 0.254214D+01 0.405200 0.933008 Vib (Bot) 3 0.168261D+01 0.225984 0.520347 Vib (Bot) 4 0.896134D+00 -0.047627 -0.109665 Vib (Bot) 5 0.529275D+00 -0.276319 -0.636248 Vib (Bot) 6 0.453635D+00 -0.343294 -0.790463 Vib (Bot) 7 0.367247D+00 -0.435042 -1.001720 Vib (V=0) 0.702218D+02 1.846472 4.251659 Vib (V=0) 1 0.331931D+01 0.521047 1.199756 Vib (V=0) 2 0.309085D+01 0.490078 1.128446 Vib (V=0) 3 0.225533D+01 0.353210 0.813296 Vib (V=0) 4 0.152619D+01 0.183607 0.422771 Vib (V=0) 5 0.122810D+01 0.089234 0.205469 Vib (V=0) 6 0.117512D+01 0.070081 0.161369 Vib (V=0) 7 0.112038D+01 0.049365 0.113667 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162413D+06 5.210620 11.997895 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015370 -0.000013972 -0.000004696 2 1 -0.000009764 0.000008281 0.000009567 3 1 -0.000002523 0.000005978 0.000004894 4 6 -0.000023229 0.000004408 -0.000028367 5 1 0.000008844 -0.000000058 0.000017447 6 6 0.000016115 0.000018912 0.000034827 7 1 -0.000000830 -0.000004542 -0.000008703 8 1 0.000008551 0.000003634 -0.000002501 9 6 -0.000016115 -0.000018912 -0.000034827 10 1 -0.000008551 -0.000003634 0.000002501 11 1 0.000000830 0.000004542 0.000008703 12 6 0.000023229 -0.000004408 0.000028367 13 1 -0.000008844 0.000000058 -0.000017447 14 6 -0.000015370 0.000013972 0.000004696 15 1 0.000002523 -0.000005978 -0.000004894 16 1 0.000009764 -0.000008281 -0.000009567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034827 RMS 0.000013756 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 --- 0.00054 0.00068 0.00135 0.00353 0.01124 Eigenvalues --- 0.01252 0.01452 0.02853 0.02992 0.03447 Eigenvalues --- 0.04583 0.04837 0.06021 0.06189 0.06673 Eigenvalues --- 0.07623 0.08229 0.08784 0.08859 0.11710 Eigenvalues --- 0.13024 0.14217 0.15229 0.17131 0.17256 Eigenvalues --- 0.20256 0.21387 0.24099 0.30965 0.43241 Eigenvalues --- 0.50994 0.58334 0.58603 0.69771 0.74508 Eigenvalues --- 0.81633 0.82359 0.84124 0.95202 0.96786 Eigenvalues --- 1.48136 1.48157 Angle between quadratic step and forces= 63.02 degrees. ClnCor: largest displacement from symmetrization is 2.52D-11 for atom 16. 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 -0.000009 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.66762 0.00002 0.00000 0.00010 0.00010 -5.66752 Y1 0.38393 -0.00001 0.00000 -0.00004 -0.00007 0.38386 Z1 -0.28407 0.00000 0.00000 -0.00015 -0.00020 -0.28428 X2 -7.41225 -0.00001 0.00000 -0.00012 -0.00011 -7.41237 Y2 -0.61710 0.00001 0.00000 0.00022 0.00019 -0.61691 Z2 -0.69938 0.00001 0.00000 0.00010 0.00003 -0.69935 X3 -5.73886 0.00000 0.00000 0.00021 0.00020 -5.73866 Y3 2.43659 0.00001 0.00000 -0.00001 -0.00004 2.43655 Z3 -0.39678 0.00000 0.00000 0.00000 -0.00005 -0.39683 X4 -3.55166 -0.00002 0.00000 0.00004 0.00004 -3.55162 Y4 -0.83345 0.00000 0.00000 -0.00008 -0.00010 -0.83355 Z4 0.34123 -0.00003 0.00000 -0.00009 -0.00012 0.34111 X5 -3.57220 0.00001 0.00000 0.00014 0.00015 -3.57205 Y5 -2.89493 0.00000 0.00000 -0.00007 -0.00009 -2.89502 Z5 0.42621 0.00002 0.00000 0.00032 0.00029 0.42650 X6 -1.05881 0.00002 0.00000 0.00005 0.00004 -1.05878 Y6 0.40090 0.00002 0.00000 -0.00003 -0.00004 0.40087 Z6 0.92615 0.00003 0.00000 0.00009 0.00008 0.92623 X7 -1.27275 0.00000 0.00000 -0.00001 -0.00003 -1.27279 Y7 2.46435 0.00000 0.00000 -0.00006 -0.00006 2.46429 Z7 0.88821 -0.00001 0.00000 0.00006 0.00005 0.88825 X8 -0.46033 0.00001 0.00000 0.00018 0.00015 -0.46018 Y8 -0.10057 0.00000 0.00000 -0.00013 -0.00013 -0.10070 Z8 2.85204 0.00000 0.00000 0.00001 0.00000 2.85205 X9 1.05881 -0.00002 0.00000 -0.00005 -0.00004 1.05878 Y9 -0.40090 -0.00002 0.00000 0.00003 0.00004 -0.40087 Z9 -0.92615 -0.00003 0.00000 -0.00009 -0.00008 -0.92623 X10 0.46033 -0.00001 0.00000 -0.00018 -0.00015 0.46018 Y10 0.10057 0.00000 0.00000 0.00013 0.00013 0.10070 Z10 -2.85204 0.00000 0.00000 -0.00001 0.00000 -2.85205 X11 1.27275 0.00000 0.00000 0.00001 0.00003 1.27279 Y11 -2.46435 0.00000 0.00000 0.00006 0.00006 -2.46429 Z11 -0.88821 0.00001 0.00000 -0.00006 -0.00005 -0.88825 X12 3.55166 0.00002 0.00000 -0.00004 -0.00004 3.55162 Y12 0.83345 0.00000 0.00000 0.00008 0.00010 0.83355 Z12 -0.34123 0.00003 0.00000 0.00009 0.00012 -0.34111 X13 3.57220 -0.00001 0.00000 -0.00014 -0.00015 3.57205 Y13 2.89493 0.00000 0.00000 0.00007 0.00009 2.89502 Z13 -0.42621 -0.00002 0.00000 -0.00032 -0.00029 -0.42650 X14 5.66762 -0.00002 0.00000 -0.00010 -0.00010 5.66752 Y14 -0.38393 0.00001 0.00000 0.00004 0.00007 -0.38386 Z14 0.28407 0.00000 0.00000 0.00015 0.00020 0.28428 X15 5.73886 0.00000 0.00000 -0.00021 -0.00020 5.73866 Y15 -2.43659 -0.00001 0.00000 0.00001 0.00004 -2.43655 Z15 0.39678 0.00000 0.00000 0.00000 0.00005 0.39683 X16 7.41225 0.00001 0.00000 0.00012 0.00011 7.41237 Y16 0.61710 -0.00001 0.00000 -0.00022 -0.00019 0.61691 Z16 0.69938 -0.00001 0.00000 -0.00010 -0.00003 0.69935 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000287 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-1.606873D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP72|Freq|RB3LYP|6-31G(d)|C6H10|SMW110|24-Oct-2012|0||# freq b3lyp/6-31g(d) geom=connectivity||hexadiene app optimisation||0, 1|C,-2.99917645,0.20316699,-0.15032576|H,-3.92239439,-0.32655329,-0.37 009591|H,-3.03687534,1.28938558,-0.20996542|C,-1.87945557,-0.44104398, 0.18056997|H,-1.89032746,-1.53193161,0.22554204|C,-0.56030022,0.212148 53,0.4901|H,-0.67351259,1.30407868,0.47001924|H,-0.2435976,-0.05321815 ,1.50923701|C,0.56030022,-0.21214853,-0.4901|H,0.2435976,0.05321815,-1 .50923701|H,0.67351259,-1.30407868,-0.47001924|C,1.87945557,0.44104398 ,-0.18056997|H,1.89032746,1.53193161,-0.22554204|C,2.99917645,-0.20316 699,0.15032576|H,3.03687534,-1.28938558,0.20996542|H,3.92239439,0.3265 5329,0.37009591||Version=EM64W-G09RevC.01|State=1-AG|HF=-234.6117104|R MSD=2.419e-009|RMSF=1.376e-005|ZeroPoint=0.1425068|Thermal=0.1498532|D ipole=0.,0.,0.|DipoleDeriv=-0.1430256,0.0606054,0.0644729,0.0215973,0. 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TEACHING OF THE BENE GESSERIT Job cpu time: 0 days 0 hours 3 minutes 2.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 24 19:53:52 2012.