Entering Link 1 = C:\G09W\l1.exe PID= 5788. 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 04-Mar-2013 ****************************************** %chk=H:\3rdyearlabsmod3\1_5_hexadiene\1_5_hexadiene_app2\1_5_hexadiene_app2_DFT_ 6_31G_d_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; ------------------------------------- 1-5 hexadiene HF app2 6-31G frequency ------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.99918 0.20317 -0.15033 H -3.03688 1.28939 -0.20996 H -3.92239 -0.32655 -0.3701 C -0.5603 0.21215 0.4901 C 0.5603 -0.21215 -0.4901 H -0.67351 1.30408 0.47002 H -0.2436 -0.05322 1.50924 H 0.67351 -1.30408 -0.47002 H 0.2436 0.05322 -1.50924 C 1.87946 0.44104 -0.18057 C 2.99918 -0.20317 0.15033 H 1.89033 1.53193 -0.22554 H 3.03688 -1.28939 0.20996 H 3.92239 0.32655 0.3701 C -1.87946 -0.44104 0.18057 H -1.89033 -1.53193 0.22554 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 -0.150325 2 1 0 -3.036875 1.289386 -0.209965 3 1 0 -3.922394 -0.326553 -0.370096 4 6 0 -0.560300 0.212148 0.490100 5 6 0 0.560300 -0.212148 -0.490100 6 1 0 -0.673512 1.304078 0.470020 7 1 0 -0.243597 -0.053219 1.509237 8 1 0 0.673512 -1.304078 -0.470020 9 1 0 0.243597 0.053220 -1.509237 10 6 0 1.879456 0.441044 -0.180570 11 6 0 2.999176 -0.203167 0.150325 12 1 0 1.890328 1.531932 -0.225540 13 1 0 3.036875 -1.289386 0.209964 14 1 0 3.922394 0.326553 0.370096 15 6 0 -1.879456 -0.441044 0.180570 16 1 0 -1.890328 -1.531932 0.225541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088508 0.000000 3 H 1.086846 1.849606 0.000000 4 C 2.521576 2.789974 3.511953 0.000000 5 C 3.599695 3.908037 4.485760 1.548084 0.000000 6 H 2.646799 2.459284 3.730950 1.097967 2.177858 7 H 3.226933 3.544100 4.140066 1.099709 2.160754 8 H 3.982792 4.534386 4.699776 2.177858 1.097967 9 H 3.519191 3.738678 4.335592 2.160754 1.099709 10 C 4.884522 4.989074 5.855475 2.540590 1.504207 11 C 6.019613 6.228278 6.942205 3.599695 2.521575 12 H 5.067398 4.933194 6.104310 2.873943 2.209249 13 H 6.228278 6.611872 7.049465 3.908037 2.789974 14 H 6.942205 7.049465 7.906652 4.485760 3.511953 15 C 1.333520 2.118142 2.118948 1.504207 2.540590 16 H 2.093177 3.076373 2.436599 2.209249 2.873943 6 7 8 9 10 6 H 0.000000 7 H 1.762684 0.000000 8 H 3.082310 2.514597 0.000000 9 H 2.514596 3.059390 1.762684 0.000000 10 C 2.772317 2.758097 2.140919 2.142847 0.000000 11 C 3.982793 3.519191 2.646800 3.226933 1.333520 12 H 2.666270 3.174239 3.095701 2.558552 1.091868 13 H 4.534387 3.738679 2.459284 3.544100 2.118142 14 H 4.699776 4.335592 3.730950 4.140066 2.118948 15 C 2.140919 2.142848 2.772317 2.758097 3.877875 16 H 3.095701 2.558551 2.666270 3.174239 4.274205 11 12 13 14 15 11 C 0.000000 12 H 2.093177 0.000000 13 H 1.088508 3.076373 0.000000 14 H 1.086846 2.436599 1.849607 0.000000 15 C 4.884522 4.274205 4.989074 5.855475 0.000000 16 H 5.067398 4.887135 4.933194 6.104310 1.091868 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 -0.150325 2 1 0 -3.036875 1.289386 -0.209965 3 1 0 -3.922394 -0.326553 -0.370096 4 6 0 -0.560300 0.212148 0.490100 5 6 0 0.560300 -0.212148 -0.490100 6 1 0 -0.673512 1.304078 0.470020 7 1 0 -0.243597 -0.053219 1.509237 8 1 0 0.673512 -1.304078 -0.470020 9 1 0 0.243597 0.053219 -1.509237 10 6 0 1.879456 0.441044 -0.180570 11 6 0 2.999176 -0.203167 0.150325 12 1 0 1.890328 1.531932 -0.225540 13 1 0 3.036875 -1.289386 0.209965 14 1 0 3.922394 0.326553 0.370096 15 6 0 -1.879456 -0.441044 0.180570 16 1 0 -1.890328 -1.531932 0.225540 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773289 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 211.4859613349 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= 1.09D+01 7.85D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 2.82D-01 9.56D-02. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 2.37D-03 9.87D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 6.58D-06 3.13D-04. 24 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 6.50D-09 1.22D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 7.22D-12 3.55D-07. 1 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 6.21D-15 9.07D-09. Inverted reduced A of dimension 164 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 0.368717 0.365379 -0.032343 -0.001595 -0.006775 2 H 0.368717 0.574892 -0.043773 -0.012413 0.000191 0.007093 3 H 0.365379 -0.043773 0.568439 0.004904 -0.000103 0.000054 4 C -0.032343 -0.012413 0.004904 5.054533 0.351928 0.367802 5 C -0.001595 0.000191 -0.000103 0.351928 5.054533 -0.038447 6 H -0.006775 0.007093 0.000054 0.367802 -0.038447 0.597702 7 H 0.000816 0.000154 -0.000207 0.363104 -0.044004 -0.035495 8 H 0.000082 0.000020 0.000005 -0.038447 0.367802 0.005350 9 H 0.001651 0.000066 -0.000051 -0.044004 0.363104 -0.004591 10 C -0.000045 -0.000008 0.000002 -0.041030 0.388362 -0.002065 11 C -0.000001 0.000000 0.000000 -0.001595 -0.032343 0.000082 12 H 0.000000 0.000000 0.000000 -0.002107 -0.056899 0.004042 13 H 0.000000 0.000000 0.000000 0.000191 -0.012413 0.000020 14 H 0.000000 0.000000 0.000000 -0.000103 0.004904 0.000005 15 C 0.684987 -0.035268 -0.024702 0.388362 -0.041030 -0.037947 16 H -0.047489 0.006120 -0.008201 -0.056899 -0.002107 0.005400 7 8 9 10 11 12 1 C 0.000816 0.000082 0.001651 -0.000045 -0.000001 0.000000 2 H 0.000154 0.000020 0.000066 -0.000008 0.000000 0.000000 3 H -0.000207 0.000005 -0.000051 0.000002 0.000000 0.000000 4 C 0.363104 -0.038447 -0.044004 -0.041030 -0.001595 -0.002107 5 C -0.044004 0.367802 0.363104 0.388362 -0.032343 -0.056899 6 H -0.035495 0.005350 -0.004591 -0.002065 0.000082 0.004042 7 H 0.596271 -0.004591 0.006301 0.000502 0.001651 -0.000168 8 H -0.004591 0.597702 -0.035495 -0.037947 -0.006775 0.005400 9 H 0.006301 -0.035495 0.596271 -0.032391 0.000816 -0.001951 10 C 0.000502 -0.037947 -0.032391 4.770391 0.684987 0.367101 11 C 0.001651 -0.006775 0.000816 0.684987 5.007051 -0.047489 12 H -0.000168 0.005400 -0.001951 0.367101 -0.047489 0.610144 13 H 0.000066 0.007093 0.000154 -0.035268 0.368717 0.006120 14 H -0.000051 0.000054 -0.000207 -0.024702 0.365379 -0.008201 15 C -0.032391 -0.002065 0.000502 0.003959 -0.000045 0.000030 16 H -0.001951 0.004042 -0.000168 0.000030 0.000000 0.000006 13 14 15 16 1 C 0.000000 0.000000 0.684987 -0.047489 2 H 0.000000 0.000000 -0.035268 0.006120 3 H 0.000000 0.000000 -0.024702 -0.008201 4 C 0.000191 -0.000103 0.388362 -0.056899 5 C -0.012413 0.004904 -0.041030 -0.002107 6 H 0.000020 0.000005 -0.037947 0.005400 7 H 0.000066 -0.000051 -0.032391 -0.001951 8 H 0.007093 0.000054 -0.002065 0.004042 9 H 0.000154 -0.000207 0.000502 -0.000168 10 C -0.035268 -0.024702 0.003959 0.000030 11 C 0.368717 0.365379 -0.000045 0.000000 12 H 0.006120 -0.008201 0.000030 0.000006 13 H 0.574892 -0.043773 -0.000008 0.000000 14 H -0.043773 0.568439 0.000002 0.000000 15 C -0.000008 0.000002 4.770391 0.367101 16 H 0.000000 0.000000 0.367101 0.610144 Mulliken atomic charges: 1 1 C -0.340435 2 H 0.134209 3 H 0.138254 4 C -0.301883 5 C -0.301883 6 H 0.137768 7 H 0.149994 8 H 0.137768 9 H 0.149994 10 C -0.041878 11 C -0.340435 12 H 0.123972 13 H 0.134209 14 H 0.138254 15 C -0.041878 16 H 0.123972 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067972 4 C -0.014121 5 C -0.014121 10 C 0.082093 11 C -0.067972 15 C 0.082093 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.106843 2 H 0.017947 3 H 0.013840 4 C 0.103726 5 C 0.103726 6 H -0.041179 7 H -0.043794 8 H -0.041179 9 H -0.043794 10 C 0.069917 11 C -0.106843 12 H -0.013614 13 H 0.017947 14 H 0.013840 15 C 0.069917 16 H -0.013614 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 0.018753 5 C 0.018753 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.056303 11 C -0.075056 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.056303 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= 27.3125 YYYX= -1.1986 YYYZ= -0.9523 ZZZX= -0.3391 ZZZY= -0.9001 XXYY= -187.1080 XXZZ= -215.9068 YYZZ= -33.4082 XXYZ= -0.2016 YYXZ= 0.4447 ZZXY= 0.0973 N-N= 2.114859613349D+02 E-N=-9.649385008822D+02 KE= 2.322230950877D+02 Symmetry AG KE= 1.176806955782D+02 Symmetry AU KE= 1.145423995096D+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 --- -9.4832 0.0007 0.0007 0.0012 3.7583 13.0270 Low frequencies --- 74.2871 80.9991 121.4189 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 -- 74.2871 80.9991 121.4122 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 -0.11 0.03 0.44 0.18 0.19 0.11 0.23 0.01 -0.27 3 1 -0.07 0.03 0.26 -0.02 0.32 -0.11 0.11 0.06 -0.13 4 6 0.04 -0.01 -0.13 0.01 -0.18 0.06 0.06 -0.08 0.11 5 6 0.04 -0.01 -0.13 0.01 -0.18 0.06 -0.06 0.08 -0.11 6 1 0.04 -0.01 -0.11 0.11 -0.17 0.16 0.06 -0.08 0.29 7 1 0.05 -0.03 -0.14 -0.05 -0.30 0.05 0.19 -0.25 0.02 8 1 0.04 -0.01 -0.11 0.11 -0.17 0.16 -0.06 0.08 -0.29 9 1 0.05 -0.03 -0.14 -0.05 -0.30 0.05 -0.19 0.25 -0.02 10 6 0.02 0.00 -0.10 -0.05 0.00 -0.05 -0.03 0.03 -0.13 11 6 -0.06 0.02 0.22 0.04 0.18 -0.02 -0.13 -0.01 0.10 12 1 0.07 -0.01 -0.31 -0.19 -0.01 -0.17 0.06 0.02 -0.29 13 1 -0.11 0.03 0.44 0.18 0.19 0.11 -0.23 -0.01 0.27 14 1 -0.07 0.03 0.26 -0.02 0.32 -0.11 -0.11 -0.06 0.13 15 6 0.02 0.00 -0.10 -0.05 0.00 -0.05 0.03 -0.03 0.13 16 1 0.07 -0.01 -0.31 -0.19 -0.01 -0.17 -0.06 -0.02 0.29 4 5 6 AU AG AG Frequencies -- 220.6682 348.8494 394.4864 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 -0.17 -0.03 0.27 -0.11 -0.01 -0.28 0.38 0.06 -0.01 3 1 0.08 -0.12 -0.26 -0.21 0.01 0.18 -0.08 0.30 0.12 4 6 -0.02 0.04 0.13 -0.07 -0.09 0.00 -0.06 -0.04 -0.07 5 6 -0.02 0.04 0.13 0.07 0.09 0.00 0.06 0.04 0.07 6 1 -0.03 0.04 0.20 -0.06 -0.08 0.16 -0.23 -0.06 -0.23 7 1 -0.10 -0.04 0.13 -0.11 -0.22 -0.02 -0.09 0.17 -0.01 8 1 -0.03 0.04 0.20 0.06 0.08 -0.16 0.23 0.06 0.23 9 1 -0.10 -0.04 0.13 0.11 0.22 0.02 0.09 -0.17 0.01 10 6 0.04 0.01 -0.10 0.17 0.01 -0.04 0.02 0.15 0.01 11 6 -0.01 -0.05 -0.03 0.16 0.00 0.02 -0.08 -0.05 -0.03 12 1 0.17 0.00 -0.41 0.30 0.00 -0.29 0.12 0.14 -0.10 13 1 -0.17 -0.03 0.27 0.11 0.01 0.28 -0.38 -0.06 0.01 14 1 0.08 -0.12 -0.26 0.21 -0.01 -0.18 0.08 -0.30 -0.12 15 6 0.04 0.01 -0.10 -0.17 -0.01 0.04 -0.02 -0.15 -0.01 16 1 0.17 0.00 -0.41 -0.30 0.00 0.29 -0.12 -0.14 0.10 7 8 9 AU AG AU Frequencies -- 462.2722 625.6959 669.5185 Red. masses -- 1.9605 1.5557 1.4847 Frc consts -- 0.2468 0.3588 0.3921 IR Inten -- 2.8984 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 0.33 0.04 0.18 0.06 -0.03 -0.31 -0.14 0.02 0.28 3 1 0.00 0.26 -0.11 -0.05 -0.05 0.49 0.13 -0.05 -0.47 4 6 -0.10 0.06 -0.01 0.03 -0.01 -0.04 0.03 -0.03 -0.05 5 6 -0.10 0.06 -0.01 -0.03 0.01 0.04 0.03 -0.03 -0.05 6 1 -0.30 0.04 -0.19 0.11 0.00 0.11 0.06 -0.03 -0.19 7 1 -0.06 0.28 0.03 -0.09 -0.19 -0.05 0.18 0.13 -0.05 8 1 -0.30 0.04 -0.19 -0.11 0.00 -0.11 0.06 -0.03 -0.19 9 1 -0.06 0.28 0.03 0.09 0.19 0.05 0.18 0.13 -0.05 10 6 0.00 -0.13 0.00 -0.08 -0.03 0.11 -0.04 0.02 0.12 11 6 0.10 0.03 0.02 -0.03 0.01 -0.03 -0.01 0.01 -0.02 12 1 0.04 -0.13 -0.09 -0.03 -0.05 -0.23 0.01 0.00 -0.21 13 1 0.33 0.04 0.18 -0.06 0.03 0.31 -0.14 0.02 0.28 14 1 0.00 0.26 -0.11 0.05 0.05 -0.49 0.13 -0.05 -0.47 15 6 0.00 -0.13 0.00 0.08 0.03 -0.11 -0.04 0.02 0.12 16 1 0.04 -0.13 -0.09 0.03 0.05 0.23 0.01 0.00 -0.21 10 11 12 AU AU AG Frequencies -- 788.3939 938.1573 938.4370 Red. masses -- 1.2171 1.9919 1.3476 Frc consts -- 0.4457 1.0329 0.6993 IR Inten -- 4.0247 12.7875 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 -0.10 0.01 -0.05 0.32 -0.02 -0.17 -0.03 0.01 0.46 3 1 0.00 -0.06 0.10 -0.24 0.32 -0.30 -0.20 0.11 0.46 4 6 0.04 -0.05 0.06 0.13 0.06 0.04 0.01 0.03 0.02 5 6 0.04 -0.05 0.06 0.13 0.06 0.04 -0.01 -0.03 -0.02 6 1 0.05 -0.06 -0.45 0.17 0.07 0.04 0.05 0.03 0.03 7 1 -0.16 0.40 0.23 0.15 0.07 0.04 0.02 0.00 0.01 8 1 0.05 -0.06 -0.45 0.17 0.07 0.04 -0.05 -0.03 -0.03 9 1 -0.16 0.40 0.23 0.15 0.07 0.04 -0.02 0.00 -0.01 10 6 0.01 0.01 -0.04 -0.06 -0.06 -0.04 0.02 0.01 -0.03 11 6 -0.02 0.01 0.00 -0.11 -0.03 0.03 -0.01 0.02 0.11 12 1 -0.09 0.01 0.00 0.04 -0.06 0.02 -0.05 0.01 0.00 13 1 -0.10 0.01 -0.05 0.32 -0.02 -0.17 0.03 -0.01 -0.46 14 1 0.00 -0.06 0.10 -0.24 0.32 -0.30 0.20 -0.11 -0.46 15 6 0.01 0.01 -0.04 -0.06 -0.06 -0.04 -0.02 -0.01 0.03 16 1 -0.09 0.01 0.00 0.04 -0.06 0.02 0.05 -0.01 0.00 13 14 15 AU AG AG Frequencies -- 939.9575 941.3951 1002.2019 Red. masses -- 1.4284 1.4210 1.8522 Frc consts -- 0.7435 0.7420 1.0961 IR Inten -- 60.8739 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 0.02 -0.02 -0.47 0.38 -0.03 -0.06 -0.02 0.00 0.24 3 1 0.23 -0.14 -0.42 -0.21 0.31 -0.18 0.14 -0.08 -0.15 4 6 -0.05 -0.02 -0.01 0.00 0.10 0.04 -0.15 0.02 -0.08 5 6 -0.05 -0.02 -0.01 0.00 -0.10 -0.04 0.15 -0.02 0.08 6 1 -0.06 -0.03 -0.02 0.19 0.12 0.18 -0.03 0.04 0.22 7 1 -0.07 -0.02 -0.01 -0.04 -0.11 0.00 -0.38 -0.31 -0.09 8 1 -0.06 -0.03 -0.02 -0.19 -0.12 -0.18 0.03 -0.04 -0.22 9 1 -0.07 -0.02 -0.01 0.04 0.11 0.00 0.38 0.31 0.09 10 6 0.03 0.02 -0.03 0.02 0.02 0.03 -0.02 -0.05 -0.06 11 6 0.01 0.02 0.12 0.06 0.05 -0.02 -0.06 0.01 0.00 12 1 -0.02 0.02 0.01 -0.23 0.02 -0.07 -0.14 -0.05 -0.21 13 1 0.02 -0.02 -0.47 -0.38 0.03 0.06 0.02 0.00 -0.24 14 1 0.23 -0.14 -0.42 0.21 -0.31 0.18 -0.14 0.08 0.15 15 6 0.03 0.02 -0.03 -0.02 -0.02 -0.03 0.02 0.05 0.06 16 1 -0.02 0.02 0.01 0.23 -0.02 0.07 0.14 0.05 0.21 16 17 18 AG AU AG Frequencies -- 1033.8612 1035.8377 1042.5856 Red. masses -- 2.5003 1.0877 1.3194 Frc consts -- 1.5746 0.6876 0.8450 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 -0.02 0.00 -0.27 -0.02 0.01 0.34 0.10 -0.02 -0.27 3 1 0.03 -0.09 0.26 0.03 0.03 -0.24 -0.05 0.02 0.18 4 6 -0.15 0.07 0.20 -0.01 0.00 -0.01 0.00 -0.01 -0.07 5 6 0.15 -0.07 -0.20 -0.01 0.00 -0.01 0.00 0.01 0.07 6 1 -0.35 0.04 0.11 0.08 0.01 -0.03 0.05 0.00 0.06 7 1 -0.15 0.17 0.23 -0.11 -0.05 0.01 -0.03 -0.09 -0.08 8 1 0.35 -0.04 -0.11 0.08 0.01 -0.03 -0.05 0.00 -0.06 9 1 0.15 -0.17 -0.23 -0.11 -0.05 0.01 0.03 0.09 0.08 10 6 -0.02 -0.01 0.02 0.02 0.01 -0.05 0.02 -0.01 -0.09 11 6 -0.03 -0.02 -0.01 0.00 -0.01 0.01 -0.01 0.01 0.01 12 1 -0.04 0.00 0.22 -0.05 0.04 0.54 -0.20 0.02 0.55 13 1 0.02 0.00 0.27 -0.02 0.01 0.34 -0.10 0.02 0.27 14 1 -0.03 0.09 -0.26 0.03 0.03 -0.24 0.05 -0.02 -0.18 15 6 0.02 0.01 -0.02 0.02 0.01 -0.05 -0.02 0.01 0.09 16 1 0.04 0.00 -0.22 -0.05 0.04 0.54 0.20 -0.02 -0.55 19 20 21 AU AG AU Frequencies -- 1068.1507 1203.2412 1250.6556 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 0.29 -0.04 -0.01 -0.26 0.03 -0.07 -0.14 0.02 -0.02 3 1 -0.13 0.17 0.00 0.18 -0.21 0.06 0.13 -0.14 0.00 4 6 -0.06 -0.04 -0.02 0.02 0.15 -0.02 0.03 0.07 -0.03 5 6 -0.06 -0.04 -0.02 -0.02 -0.15 0.02 0.03 0.07 -0.03 6 1 0.27 -0.01 -0.13 0.24 0.17 0.25 0.42 0.11 0.03 7 1 -0.30 -0.06 0.05 0.07 -0.15 -0.11 -0.45 -0.11 0.08 8 1 0.27 -0.01 -0.13 -0.24 -0.17 -0.25 0.42 0.11 0.03 9 1 -0.30 -0.06 0.05 -0.07 0.15 0.11 -0.45 -0.11 0.08 10 6 0.02 0.07 0.04 0.06 0.13 0.01 -0.06 -0.08 0.02 11 6 -0.01 -0.05 0.00 -0.05 -0.06 -0.01 0.04 0.03 0.01 12 1 0.40 0.07 -0.09 0.29 0.13 0.06 -0.07 -0.08 -0.06 13 1 0.29 -0.04 -0.01 0.26 -0.03 0.07 -0.14 0.02 -0.02 14 1 -0.13 0.17 0.00 -0.18 0.21 -0.06 0.13 -0.14 0.00 15 6 0.02 0.07 0.04 -0.06 -0.13 -0.01 -0.06 -0.08 0.02 16 1 0.40 0.07 -0.09 -0.29 -0.13 -0.06 -0.07 -0.08 -0.06 22 23 24 AU AG AG Frequencies -- 1289.2015 1323.3431 1338.6748 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 -0.07 0.02 -0.04 0.14 -0.03 0.04 0.25 -0.06 0.07 3 1 0.06 -0.08 0.07 0.04 -0.06 0.01 -0.03 0.02 -0.01 4 6 -0.08 0.01 0.04 0.03 -0.02 0.03 -0.01 0.04 -0.02 5 6 -0.08 0.01 0.04 -0.03 0.02 -0.03 0.01 -0.04 0.02 6 1 0.45 0.05 -0.14 0.35 0.01 -0.15 -0.23 0.02 0.14 7 1 0.44 0.03 -0.11 -0.45 0.03 0.20 0.18 -0.04 -0.10 8 1 0.45 0.05 -0.14 -0.35 -0.01 0.15 0.23 -0.02 -0.14 9 1 0.44 0.03 -0.11 0.45 -0.03 -0.20 -0.18 0.04 0.10 10 6 -0.02 -0.03 -0.03 0.02 -0.01 -0.01 -0.02 -0.06 0.00 11 6 0.01 0.03 0.00 -0.02 0.03 -0.01 -0.01 0.07 -0.01 12 1 0.18 -0.03 0.07 0.26 -0.01 0.10 0.53 -0.07 0.13 13 1 -0.07 0.02 -0.04 -0.14 0.03 -0.04 -0.25 0.06 -0.07 14 1 0.06 -0.08 0.07 -0.04 0.06 -0.01 0.03 -0.02 0.01 15 6 -0.02 -0.03 -0.03 -0.02 0.01 0.01 0.02 0.06 0.00 16 1 0.18 -0.03 0.07 -0.26 0.01 -0.10 -0.53 0.07 -0.13 25 26 27 AU AG AG Frequencies -- 1342.6155 1384.5528 1473.7678 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 -0.30 0.06 -0.08 0.14 -0.01 0.01 0.39 0.03 0.11 3 1 -0.03 0.06 -0.02 0.07 -0.11 0.05 0.22 -0.40 0.08 4 6 0.03 -0.02 -0.01 -0.12 -0.03 0.02 0.03 -0.01 -0.01 5 6 0.03 -0.02 -0.01 0.12 0.03 -0.02 -0.03 0.01 0.01 6 1 -0.21 -0.05 0.03 0.45 0.02 -0.21 -0.09 -0.01 0.19 7 1 -0.07 0.00 0.03 0.41 0.00 -0.14 0.01 0.17 0.05 8 1 -0.21 -0.05 0.03 -0.45 -0.02 0.21 0.09 0.01 -0.19 9 1 -0.07 0.00 0.03 -0.41 0.00 0.14 -0.01 -0.17 -0.05 10 6 0.01 -0.06 0.01 0.01 -0.02 0.02 0.07 -0.01 0.02 11 6 -0.03 0.07 -0.01 -0.01 0.01 -0.01 0.01 -0.02 0.01 12 1 0.55 -0.06 0.15 0.00 -0.02 0.01 -0.17 -0.01 -0.06 13 1 -0.30 0.06 -0.08 -0.14 0.01 -0.01 -0.39 -0.03 -0.11 14 1 -0.03 0.06 -0.02 -0.07 0.11 -0.05 -0.22 0.40 -0.08 15 6 0.01 -0.06 0.01 -0.01 0.02 -0.02 -0.07 0.01 -0.02 16 1 0.55 -0.06 0.15 0.00 0.02 -0.01 0.17 0.01 0.06 28 29 30 AU AG AU Frequencies -- 1476.1863 1509.2487 1523.6874 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 0.41 0.03 0.11 -0.12 -0.01 -0.02 -0.08 -0.01 -0.01 3 1 0.23 -0.42 0.08 -0.07 0.12 -0.03 -0.04 0.08 -0.02 4 6 0.03 -0.01 -0.01 -0.03 -0.04 -0.04 -0.02 -0.04 -0.05 5 6 0.03 -0.01 -0.01 0.03 0.04 0.04 -0.02 -0.04 -0.05 6 1 -0.08 -0.02 0.11 0.20 0.01 0.44 0.16 0.00 0.46 7 1 0.01 0.11 0.04 0.02 0.47 0.09 0.00 0.48 0.10 8 1 -0.08 -0.02 0.11 -0.20 -0.01 -0.44 0.16 0.00 0.46 9 1 0.01 0.11 0.04 -0.02 -0.47 -0.09 0.00 0.48 0.10 10 6 -0.07 0.01 -0.02 -0.02 0.00 0.00 0.01 0.00 0.00 11 6 -0.02 0.02 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 12 1 0.20 0.01 0.06 0.05 0.00 0.00 -0.02 0.00 0.02 13 1 0.41 0.03 0.11 0.12 0.01 0.02 -0.08 -0.01 -0.01 14 1 0.23 -0.42 0.08 0.07 -0.12 0.03 -0.04 0.08 -0.02 15 6 -0.07 0.01 -0.02 0.02 0.00 0.00 0.01 0.00 0.00 16 1 0.20 0.01 0.06 -0.05 0.00 0.00 -0.02 0.00 0.02 31 32 33 AG AU AG Frequencies -- 1731.0691 1734.3108 3021.8657 Red. masses -- 4.4525 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 -0.31 -0.18 -0.07 -0.30 -0.17 -0.07 0.00 -0.01 0.00 3 1 0.02 0.32 0.00 0.03 0.32 -0.01 0.00 0.00 0.00 4 6 0.04 -0.01 0.01 0.05 0.00 0.01 -0.01 -0.01 -0.05 5 6 -0.04 0.01 -0.01 0.05 0.00 0.01 0.01 0.01 0.05 6 1 -0.11 -0.02 -0.02 -0.13 -0.02 -0.01 -0.04 0.32 -0.02 7 1 0.10 0.03 -0.01 0.07 0.03 0.01 0.18 -0.16 0.58 8 1 0.11 0.02 0.02 -0.13 -0.02 -0.01 0.04 -0.32 0.02 9 1 -0.10 -0.03 0.01 0.07 0.03 0.01 -0.18 0.16 -0.58 10 6 0.26 -0.10 0.08 -0.27 0.10 -0.08 0.00 0.00 0.00 11 6 -0.23 0.12 -0.07 0.22 -0.12 0.07 0.00 0.00 0.00 12 1 -0.25 -0.13 -0.06 0.26 0.13 0.06 0.00 -0.02 0.00 13 1 0.31 0.18 0.07 -0.30 -0.17 -0.07 0.00 0.01 0.00 14 1 -0.02 -0.32 0.00 0.03 0.32 -0.01 0.00 0.00 0.00 15 6 -0.26 0.10 -0.08 -0.27 0.10 -0.08 0.00 0.00 0.00 16 1 0.25 0.13 0.06 0.26 0.13 0.06 0.00 0.02 0.00 34 35 36 AU AG AU Frequencies -- 3031.4703 3060.2632 3080.2233 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 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 4 6 -0.01 -0.02 -0.04 0.01 -0.06 0.02 0.01 -0.06 0.03 5 6 -0.01 -0.02 -0.04 -0.01 0.06 -0.02 0.01 -0.06 0.03 6 1 -0.04 0.38 -0.02 -0.06 0.63 -0.01 -0.06 0.58 -0.01 7 1 0.17 -0.15 0.55 -0.09 0.07 -0.29 -0.11 0.08 -0.35 8 1 -0.04 0.38 -0.02 0.06 -0.63 0.01 -0.06 0.58 -0.01 9 1 0.17 -0.15 0.55 0.09 -0.07 0.29 -0.11 0.08 -0.35 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.05 0.00 0.00 -0.12 0.01 13 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 1 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 0.01 37 38 39 AG AU AU Frequencies -- 3135.8317 3136.9222 3155.4687 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2771 6.2813 6.2550 IR Inten -- 0.0000 56.1517 14.7135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.04 -0.03 0.01 2 1 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.01 0.55 -0.03 3 1 0.14 0.09 0.03 0.14 0.08 0.03 -0.34 -0.21 -0.08 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.00 -0.04 0.00 0.01 -0.10 0.00 0.00 -0.01 0.00 7 1 0.01 -0.01 0.03 0.02 -0.01 0.05 0.01 0.00 0.01 8 1 0.00 0.04 0.00 0.01 -0.10 0.00 0.00 -0.01 0.00 9 1 -0.01 0.01 -0.03 0.02 -0.01 0.05 0.01 0.00 0.01 10 6 0.00 -0.06 0.00 0.00 0.06 0.00 -0.01 0.02 0.00 11 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.04 -0.03 0.01 12 1 0.01 0.67 -0.03 -0.01 -0.67 0.03 0.00 -0.16 0.01 13 1 0.00 0.10 0.00 0.00 -0.09 0.00 -0.01 0.55 -0.03 14 1 -0.14 -0.09 -0.03 0.14 0.08 0.03 -0.34 -0.21 -0.08 15 6 0.00 0.06 0.00 0.00 0.06 0.00 -0.01 0.02 0.00 16 1 -0.01 -0.67 0.03 -0.01 -0.67 0.03 0.00 -0.16 0.01 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 -0.01 0.55 -0.03 0.02 -0.42 0.02 -0.02 0.43 -0.02 3 1 -0.34 -0.21 -0.08 -0.47 -0.27 -0.11 0.47 0.27 0.11 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 9 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 11 6 -0.04 0.03 -0.01 -0.04 -0.06 -0.01 -0.04 -0.06 -0.01 12 1 0.00 0.17 -0.01 0.00 0.08 0.00 0.00 0.08 0.00 13 1 0.01 -0.55 0.03 -0.02 0.42 -0.02 -0.02 0.43 -0.02 14 1 0.34 0.21 0.08 0.47 0.27 0.11 0.47 0.27 0.11 15 6 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 16 1 0.00 -0.17 0.01 0.00 -0.08 0.00 0.00 0.08 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 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 -- 110.874531352.100241373.11106 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: 106.88 116.54 174.68 317.49 501.92 (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 0.942840D-51 -51.025562 -117.490698 Total V=0 0.333344D+15 14.522893 33.440196 Vib (Bot) 0.198619D-63 -63.701979 -146.679227 Vib (Bot) 1 0.277463D+01 0.443206 1.020519 Vib (Bot) 2 0.254215D+01 0.405201 0.933009 Vib (Bot) 3 0.168262D+01 0.225985 0.520351 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) 0.702224D+02 1.846476 4.251668 Vib (V=0) 1 0.331933D+01 0.521050 1.199761 Vib (V=0) 2 0.309085D+01 0.490078 1.128446 Vib (V=0) 3 0.225534D+01 0.353211 0.813299 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 0.070082 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 0.000015329 -0.000013936 -0.000004720 2 1 -0.000002529 0.000005984 0.000004914 3 1 -0.000009770 0.000008285 0.000009571 4 6 0.000016051 0.000018970 0.000035018 5 6 -0.000016051 -0.000018970 -0.000035018 6 1 -0.000000844 -0.000004559 -0.000008709 7 1 0.000008543 0.000003642 -0.000002495 8 1 0.000000844 0.000004559 0.000008709 9 1 -0.000008543 -0.000003642 0.000002495 10 6 0.000023184 -0.000004360 0.000028458 11 6 -0.000015329 0.000013936 0.000004720 12 1 -0.000008868 0.000000043 -0.000017494 13 1 0.000002529 -0.000005984 -0.000004914 14 1 0.000009770 -0.000008285 -0.000009571 15 6 -0.000023184 0.000004360 -0.000028458 16 1 0.000008868 -0.000000043 0.000017494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035018 RMS 0.000013781 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= 62.98 degrees. ClnCor: largest displacement from symmetrization is 4.97D-12 for atom 14. 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 -5.73886 0.00000 0.00000 0.00021 0.00020 -5.73866 Y2 2.43659 0.00001 0.00000 -0.00001 -0.00004 2.43655 Z2 -0.39678 0.00000 0.00000 0.00000 -0.00005 -0.39683 X3 -7.41225 -0.00001 0.00000 -0.00012 -0.00011 -7.41237 Y3 -0.61710 0.00001 0.00000 0.00022 0.00019 -0.61691 Z3 -0.69938 0.00001 0.00000 0.00010 0.00003 -0.69935 X4 -1.05881 0.00002 0.00000 0.00005 0.00004 -1.05878 Y4 0.40090 0.00002 0.00000 -0.00003 -0.00004 0.40087 Z4 0.92615 0.00004 0.00000 0.00009 0.00008 0.92623 X5 1.05881 -0.00002 0.00000 -0.00005 -0.00004 1.05878 Y5 -0.40090 -0.00002 0.00000 0.00003 0.00004 -0.40087 Z5 -0.92615 -0.00004 0.00000 -0.00009 -0.00008 -0.92623 X6 -1.27275 0.00000 0.00000 -0.00001 -0.00003 -1.27279 Y6 2.46435 0.00000 0.00000 -0.00006 -0.00006 2.46429 Z6 0.88821 -0.00001 0.00000 0.00006 0.00005 0.88825 X7 -0.46033 0.00001 0.00000 0.00018 0.00015 -0.46018 Y7 -0.10057 0.00000 0.00000 -0.00013 -0.00013 -0.10070 Z7 2.85204 0.00000 0.00000 0.00001 0.00000 2.85205 X8 1.27275 0.00000 0.00000 0.00001 0.00003 1.27279 Y8 -2.46435 0.00000 0.00000 0.00006 0.00006 -2.46429 Z8 -0.88821 0.00001 0.00000 -0.00006 -0.00005 -0.88825 X9 0.46033 -0.00001 0.00000 -0.00018 -0.00015 0.46018 Y9 0.10057 0.00000 0.00000 0.00013 0.00013 0.10070 Z9 -2.85204 0.00000 0.00000 -0.00001 0.00000 -2.85205 X10 3.55166 0.00002 0.00000 -0.00004 -0.00004 3.55162 Y10 0.83345 0.00000 0.00000 0.00008 0.00010 0.83355 Z10 -0.34123 0.00003 0.00000 0.00009 0.00012 -0.34111 X11 5.66762 -0.00002 0.00000 -0.00010 -0.00010 5.66752 Y11 -0.38393 0.00001 0.00000 0.00004 0.00007 -0.38386 Z11 0.28407 0.00000 0.00000 0.00015 0.00020 0.28428 X12 3.57220 -0.00001 0.00000 -0.00014 -0.00015 3.57205 Y12 2.89493 0.00000 0.00000 0.00007 0.00009 2.89502 Z12 -0.42621 -0.00002 0.00000 -0.00032 -0.00029 -0.42650 X13 5.73886 0.00000 0.00000 -0.00021 -0.00020 5.73866 Y13 -2.43659 -0.00001 0.00000 0.00001 0.00004 -2.43655 Z13 0.39678 0.00000 0.00000 0.00000 0.00005 0.39683 X14 7.41225 0.00001 0.00000 0.00012 0.00011 7.41237 Y14 0.61710 -0.00001 0.00000 -0.00022 -0.00019 0.61691 Z14 0.69938 -0.00001 0.00000 -0.00010 -0.00003 0.69935 X15 -3.55166 -0.00002 0.00000 0.00004 0.00004 -3.55162 Y15 -0.83345 0.00000 0.00000 -0.00008 -0.00010 -0.83355 Z15 0.34123 -0.00003 0.00000 -0.00009 -0.00012 0.34111 X16 -3.57220 0.00001 0.00000 0.00014 0.00015 -3.57205 Y16 -2.89493 0.00000 0.00000 -0.00007 -0.00009 -2.89502 Z16 0.42621 0.00002 0.00000 0.00032 0.00029 0.42650 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000288 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-1.614489D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-265|Freq|RB3LYP|6-31G(d)|C6H10|JL5810|04-Mar-2013|0||# f req b3lyp/6-31g(d) geom=connectivity||1-5 hexadiene HF app2 6-31G freq uency||0,1|C,-2.99917644,0.20316717,-0.15032545|H,-3.03687529,1.289385 78,-0.20996465|H,-3.92239433,-0.326553,-0.37009606|C,-0.56030013,0.212 14813,0.49009998|C,0.5603001291,-0.2121481283,-0.4900999804|H,-0.67351 239,1.30407834,0.47002019|H,-0.24359746,-0.05321931,1.5092368|H,0.6735 123891,-1.3040783383,-0.4700201904|H,0.2435974591,0.0532193117,-1.5092 368004|C,1.87945563,0.44104404,-0.18056986|C,2.9991764391,-0.203167168 3,0.1503254496|H,1.8903277,1.53193175,-0.22554047|H,3.0368752891,-1.28 93857783,0.2099646496|H,3.9223943291,0.3265530017,0.3700960596|C,-1.87 94556309,-0.4410440383,0.1805698596|H,-1.8903277009,-1.5319317483,0.22 55404696||Version=EM64W-G09RevC.01|State=1-AG|HF=-234.6117104|RMSD=2.4 19e-009|RMSF=1.378e-005|ZeroPoint=0.1425068|Thermal=0.1498532|Dipole=0 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749|||@ THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 0 days 0 hours 2 minutes 31.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 04 14:23:14 2013.