Entering Link 1 = C:\G09W\l1.exe PID= 7952. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 ****************************************** %chk=\\ic.ac.uk\homes\js4310\Desktop\3rdyearlab\PROJECT\MODULE_THREE\Hexatrienea nit2ci_631Gd_Freqcheck.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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.87953 0.44014 0.18104 C -0.56052 -0.21393 0.48912 C 0.56052 0.21393 -0.48912 C 1.87953 -0.44014 -0.18104 C 2.99996 0.20243 0.15053 C -2.99996 -0.20243 -0.15053 H -1.88973 1.53096 0.22826 H -0.24457 0.04833 1.50931 H -0.6732 -1.30588 0.46562 H 0.24457 -0.04833 -1.50931 H 0.6732 1.30588 -0.46562 H 1.88973 -1.53096 -0.22826 H 3.9228 -0.32871 0.36851 H 3.03907 1.28846 0.2124 H -3.9228 0.32871 -0.36851 H -3.03907 -1.28846 -0.2124 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 -1.879528 0.440142 0.181040 2 6 0 -0.560522 -0.213930 0.489123 3 6 0 0.560522 0.213930 -0.489123 4 6 0 1.879528 -0.440142 -0.181040 5 6 0 2.999965 0.202425 0.150527 6 6 0 -2.999965 -0.202425 -0.150527 7 1 0 -1.889729 1.530961 0.228263 8 1 0 -0.244575 0.048329 1.509311 9 1 0 -0.673203 -1.305877 0.465618 10 1 0 0.244575 -0.048329 -1.509311 11 1 0 0.673203 1.305877 -0.465618 12 1 0 1.889729 -1.530961 -0.228263 13 1 0 3.922796 -0.328708 0.368511 14 1 0 3.039068 1.288463 0.212402 15 1 0 -3.922796 0.328708 -0.368511 16 1 0 -3.039068 -1.288463 -0.212402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504162 0.000000 3 C 2.540499 1.548150 0.000000 4 C 3.877694 2.540499 1.504162 0.000000 5 C 4.885375 3.600703 2.521937 1.333494 0.000000 6 C 1.333494 2.521937 3.600703 4.885375 6.021103 7 H 1.091888 2.208955 2.872793 4.273181 5.067559 8 H 2.142637 1.099721 2.160866 2.758207 3.520948 9 H 2.141212 1.097997 2.177939 2.772021 3.983267 10 H 2.758207 2.160866 1.099721 2.142637 3.226471 11 H 2.772021 2.177939 1.097997 2.141212 2.647841 12 H 4.273181 2.872793 2.208955 1.091888 2.093020 13 H 5.856043 4.486408 3.512104 2.118812 1.086847 14 H 4.991314 3.910345 2.791048 2.118349 1.088501 15 H 2.118812 3.512104 4.486408 5.856043 6.943339 16 H 2.118349 2.791048 3.910345 4.991314 6.230921 6 7 8 9 10 6 C 0.000000 7 H 2.093020 0.000000 8 H 3.226471 2.558479 0.000000 9 H 2.647841 3.095791 1.762637 0.000000 10 H 3.520948 3.173101 3.059524 2.514774 0.000000 11 H 3.983267 2.664724 2.514774 3.082412 1.762637 12 H 5.067559 4.885497 3.173101 2.664724 2.558479 13 H 6.943339 6.104382 4.337114 4.699733 4.139340 14 H 6.230921 4.934784 3.741953 4.536041 3.544079 15 H 1.086847 2.436167 4.139340 3.731956 4.337114 16 H 1.088501 3.076412 3.544079 2.461165 3.741953 11 12 13 14 15 11 H 0.000000 12 H 3.095791 0.000000 13 H 3.731956 2.436167 0.000000 14 H 2.461165 3.076412 1.849482 0.000000 15 H 4.699733 6.104382 7.907509 7.051676 0.000000 16 H 4.536041 4.934784 7.051676 6.615492 1.849482 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 -1.879528 0.440142 0.181040 2 6 0 -0.560522 -0.213930 0.489123 3 6 0 0.560522 0.213930 -0.489123 4 6 0 1.879528 -0.440142 -0.181040 5 6 0 2.999965 0.202425 0.150527 6 6 0 -2.999965 -0.202425 -0.150527 7 1 0 -1.889729 1.530961 0.228263 8 1 0 -0.244575 0.048329 1.509311 9 1 0 -0.673203 -1.305877 0.465618 10 1 0 0.244575 -0.048329 -1.509311 11 1 0 0.673203 1.305877 -0.465618 12 1 0 1.889729 -1.530961 -0.228263 13 1 0 3.922796 -0.328708 0.368511 14 1 0 3.039068 1.288463 0.212402 15 1 0 -3.922796 0.328708 -0.368511 16 1 0 -3.039068 -1.288463 -0.212402 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2933505 1.3343043 1.3138424 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 211.4758283794 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) = -234.611710399 A.U. after 13 cycles Convg = 0.2415D-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= 1.10D+01 8.06D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 2.99D-01 9.27D-02. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 2.60D-03 9.80D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 8.17D-06 3.95D-04. 20 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 6.89D-09 1.11D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 5.02D-12 2.78D-07. 1 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 7.15D-15 1.37D-08. Inverted reduced A of dimension 160 with in-core refinement. Isotropic polarizability for W= 0.000000 63.30 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 -- -10.18737 -10.18723 -10.18699 -10.18695 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80863 -0.76793 -0.70916 -0.63053 Alpha occ. eigenvalues -- -0.55584 -0.54726 -0.47480 -0.45811 -0.43919 Alpha occ. eigenvalues -- -0.40107 -0.39954 -0.38019 -0.35056 -0.33830 Alpha occ. eigenvalues -- -0.32902 -0.25908 -0.24666 Alpha virt. eigenvalues -- 0.01999 0.02737 0.10998 0.11367 0.12808 Alpha virt. eigenvalues -- 0.14708 0.15078 0.15792 0.18784 0.18829 Alpha virt. eigenvalues -- 0.19132 0.20596 0.24364 0.29684 0.31246 Alpha virt. eigenvalues -- 0.37527 0.37740 0.48794 0.51650 0.53037 Alpha virt. eigenvalues -- 0.53183 0.54836 0.58049 0.60557 0.60769 Alpha virt. eigenvalues -- 0.65087 0.66980 0.67845 0.68783 0.70382 Alpha virt. eigenvalues -- 0.74659 0.76276 0.79381 0.83502 0.84896 Alpha virt. eigenvalues -- 0.86696 0.87546 0.90047 0.90134 0.93154 Alpha virt. eigenvalues -- 0.93338 0.95929 0.96569 0.99389 1.10449 Alpha virt. eigenvalues -- 1.17497 1.18882 1.30452 1.30927 1.33666 Alpha virt. eigenvalues -- 1.37832 1.47357 1.48775 1.60949 1.62200 Alpha virt. eigenvalues -- 1.67710 1.71125 1.75449 1.85541 1.90213 Alpha virt. eigenvalues -- 1.91169 1.94107 1.98913 1.99915 2.01704 Alpha virt. eigenvalues -- 2.08910 2.13616 2.20162 2.23345 2.25381 Alpha virt. eigenvalues -- 2.34886 2.35727 2.41842 2.46350 2.51958 Alpha virt. eigenvalues -- 2.59859 2.61686 2.78488 2.78801 2.85144 Alpha virt. eigenvalues -- 2.93662 4.10561 4.12825 4.18613 4.32131 Alpha virt. eigenvalues -- 4.39380 4.51486 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.770294 0.388372 -0.041013 0.003956 -0.000046 0.685006 2 C 0.388372 5.054535 0.351904 -0.041013 -0.001572 -0.032349 3 C -0.041013 0.351904 5.054535 0.388372 -0.032349 -0.001572 4 C 0.003956 -0.041013 0.388372 4.770294 0.685006 -0.000046 5 C -0.000046 -0.001572 -0.032349 0.685006 5.007060 -0.000001 6 C 0.685006 -0.032349 -0.001572 -0.000046 -0.000001 5.007060 7 H 0.367096 -0.056934 -0.002121 0.000031 0.000000 -0.047485 8 H -0.032413 0.363125 -0.043991 0.000500 0.001640 0.000800 9 H -0.037917 0.367797 -0.038448 -0.002065 0.000083 -0.006757 10 H 0.000500 -0.043991 0.363125 -0.032413 0.000800 0.001640 11 H -0.002065 -0.038448 0.367797 -0.037917 -0.006757 0.000083 12 H 0.000031 -0.002121 -0.056934 0.367096 -0.047485 0.000000 13 H 0.000002 -0.000103 0.004903 -0.024675 0.365366 0.000000 14 H -0.000007 0.000190 -0.012392 -0.035255 0.368719 0.000000 15 H -0.024675 0.004903 -0.000103 0.000002 0.000000 0.365366 16 H -0.035255 -0.012392 0.000190 -0.000007 0.000000 0.368719 7 8 9 10 11 12 1 C 0.367096 -0.032413 -0.037917 0.000500 -0.002065 0.000031 2 C -0.056934 0.363125 0.367797 -0.043991 -0.038448 -0.002121 3 C -0.002121 -0.043991 -0.038448 0.363125 0.367797 -0.056934 4 C 0.000031 0.000500 -0.002065 -0.032413 -0.037917 0.367096 5 C 0.000000 0.001640 0.000083 0.000800 -0.006757 -0.047485 6 C -0.047485 0.000800 -0.006757 0.001640 0.000083 0.000000 7 H 0.610214 -0.001944 0.005400 -0.000168 0.004052 0.000006 8 H -0.001944 0.596234 -0.035500 0.006297 -0.004589 -0.000168 9 H 0.005400 -0.035500 0.597666 -0.004589 0.005347 0.004052 10 H -0.000168 0.006297 -0.004589 0.596234 -0.035500 -0.001944 11 H 0.004052 -0.004589 0.005347 -0.035500 0.597666 0.005400 12 H 0.000006 -0.000168 0.004052 -0.001944 0.005400 0.610214 13 H 0.000000 -0.000050 0.000005 -0.000207 0.000054 -0.008213 14 H 0.000000 0.000065 0.000019 0.000154 0.007073 0.006120 15 H -0.008213 -0.000207 0.000054 -0.000050 0.000005 0.000000 16 H 0.006120 0.000154 0.007073 0.000065 0.000019 0.000000 13 14 15 16 1 C 0.000002 -0.000007 -0.024675 -0.035255 2 C -0.000103 0.000190 0.004903 -0.012392 3 C 0.004903 -0.012392 -0.000103 0.000190 4 C -0.024675 -0.035255 0.000002 -0.000007 5 C 0.365366 0.368719 0.000000 0.000000 6 C 0.000000 0.000000 0.365366 0.368719 7 H 0.000000 0.000000 -0.008213 0.006120 8 H -0.000050 0.000065 -0.000207 0.000154 9 H 0.000005 0.000019 0.000054 0.007073 10 H -0.000207 0.000154 -0.000050 0.000065 11 H 0.000054 0.007073 0.000005 0.000019 12 H -0.008213 0.006120 0.000000 0.000000 13 H 0.568464 -0.043791 0.000000 0.000000 14 H -0.043791 0.574889 0.000000 0.000000 15 H 0.000000 0.000000 0.568464 -0.043791 16 H 0.000000 0.000000 -0.043791 0.574889 Mulliken atomic charges: 1 1 C -0.041865 2 C -0.301904 3 C -0.301904 4 C -0.041865 5 C -0.340464 6 C -0.340464 7 H 0.123947 8 H 0.150047 9 H 0.137779 10 H 0.150047 11 H 0.137779 12 H 0.123947 13 H 0.138246 14 H 0.134214 15 H 0.138246 16 H 0.134214 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082082 2 C -0.014078 3 C -0.014078 4 C 0.082082 5 C -0.068004 6 C -0.068004 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.070005 2 C 0.103756 3 C 0.103756 4 C 0.070005 5 C -0.106829 6 C -0.106829 7 H -0.013663 8 H -0.043820 9 H -0.041189 10 H -0.043820 11 H -0.041189 12 H -0.013663 13 H 0.013781 14 H 0.017959 15 H 0.013781 16 H 0.017959 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.056342 2 C 0.018747 3 C 0.018747 4 C 0.056342 5 C -0.075088 6 C -0.075088 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 926.5357 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= -38.3817 YY= -35.8046 ZZ= -40.5325 XY= -0.1579 XZ= 1.1386 YZ= 0.4466 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1421 YY= 2.4350 ZZ= -2.2929 XY= -0.1579 XZ= 1.1386 YZ= 0.4466 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= -1038.9287 YYYY= -100.4532 ZZZZ= -83.6598 XXXY= -8.3249 XXXZ= 27.2319 YYYX= 1.2074 YYYZ= 0.9819 ZZZX= -0.3490 ZZZY= 0.8929 XXYY= -187.1585 XXZZ= -215.9935 YYZZ= -33.3960 XXYZ= 0.2686 YYXZ= 0.4516 ZZXY= -0.0935 N-N= 2.114758283794D+02 E-N=-9.649179501200D+02 KE= 2.322230092505D+02 Symmetry AG KE= 1.176806381827D+02 Symmetry AU KE= 1.145423710677D+02 Exact polarizability: 93.215 7.713 58.599 10.110 2.633 38.076 Approx polarizability: 117.339 18.277 86.976 17.293 6.692 54.761 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 --- -9.1026 0.0005 0.0005 0.0008 4.2776 13.4006 Low frequencies --- 74.2705 80.9525 121.5200 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 -- 74.2705 80.9525 121.5166 Red. masses -- 2.7342 2.6603 2.4736 Frc consts -- 0.0089 0.0103 0.0215 IR Inten -- 0.0197 0.1177 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.10 -0.05 0.00 -0.05 0.03 0.03 0.13 2 6 -0.04 -0.02 0.13 0.01 0.18 0.06 0.06 0.08 0.11 3 6 -0.04 -0.02 0.13 0.01 0.18 0.06 -0.06 -0.08 -0.11 4 6 -0.02 0.00 0.10 -0.05 0.00 -0.05 -0.03 -0.03 -0.13 5 6 0.06 0.02 -0.22 0.04 -0.18 -0.02 -0.13 0.01 0.10 6 6 0.06 0.02 -0.22 0.04 -0.18 -0.02 0.13 -0.01 -0.10 7 1 -0.07 -0.01 0.31 -0.19 0.01 -0.17 -0.06 0.02 0.29 8 1 -0.05 -0.03 0.14 -0.05 0.30 0.05 0.19 0.25 0.02 9 1 -0.04 -0.02 0.11 0.11 0.17 0.16 0.06 0.08 0.29 10 1 -0.05 -0.03 0.14 -0.05 0.30 0.05 -0.19 -0.25 -0.02 11 1 -0.04 -0.02 0.11 0.11 0.17 0.16 -0.06 -0.08 -0.29 12 1 -0.07 -0.01 0.31 -0.19 0.01 -0.17 0.06 -0.02 -0.29 13 1 0.07 0.03 -0.26 -0.02 -0.32 -0.11 -0.10 0.06 0.13 14 1 0.11 0.03 -0.44 0.18 -0.19 0.11 -0.23 0.01 0.27 15 1 0.07 0.03 -0.26 -0.02 -0.32 -0.11 0.10 -0.06 -0.13 16 1 0.11 0.03 -0.44 0.18 -0.19 0.11 0.23 -0.01 -0.27 4 5 6 AU AG AG Frequencies -- 220.3640 348.9016 394.0916 Red. masses -- 1.7651 2.4956 1.9827 Frc consts -- 0.0505 0.1790 0.1814 IR Inten -- 0.1561 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.10 -0.17 0.01 0.04 -0.02 0.15 -0.01 2 6 0.02 0.05 -0.13 -0.07 0.09 0.00 -0.06 0.04 -0.07 3 6 0.02 0.05 -0.13 0.07 -0.09 0.00 0.06 -0.04 0.07 4 6 -0.04 0.01 0.10 0.17 -0.01 -0.04 0.02 -0.15 0.01 5 6 0.01 -0.05 0.03 0.16 0.00 0.02 -0.08 0.05 -0.03 6 6 0.01 -0.05 0.03 -0.16 0.00 -0.02 0.08 -0.05 0.03 7 1 -0.17 0.00 0.41 -0.30 -0.01 0.29 -0.12 0.14 0.10 8 1 0.10 -0.04 -0.13 -0.11 0.22 -0.02 -0.09 -0.17 -0.01 9 1 0.03 0.04 -0.20 -0.06 0.08 0.16 -0.23 0.06 -0.23 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 1 -0.17 0.00 0.41 0.30 0.01 -0.29 0.12 -0.14 -0.10 13 1 -0.08 -0.12 0.26 0.21 0.01 -0.18 0.08 0.30 -0.12 14 1 0.17 -0.03 -0.27 0.11 -0.01 0.28 -0.38 0.06 0.01 15 1 -0.08 -0.12 0.26 -0.21 -0.01 0.18 -0.08 -0.30 0.12 16 1 0.17 -0.03 -0.27 -0.11 0.01 -0.28 0.38 -0.06 -0.01 7 8 9 AU AG AU Frequencies -- 462.1345 625.5319 669.3871 Red. masses -- 1.9607 1.5551 1.4845 Frc consts -- 0.2467 0.3585 0.3919 IR Inten -- 2.9040 0.0000 19.9633 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.08 -0.03 -0.11 0.04 0.02 -0.12 2 6 -0.10 -0.06 -0.01 0.03 0.01 -0.04 -0.03 -0.03 0.05 3 6 -0.10 -0.06 -0.01 -0.03 -0.01 0.04 -0.03 -0.03 0.05 4 6 0.00 0.13 0.00 -0.08 0.03 0.11 0.04 0.02 -0.12 5 6 0.10 -0.03 0.02 -0.03 -0.01 -0.03 0.01 0.01 0.02 6 6 0.10 -0.03 0.02 0.03 0.01 0.03 0.01 0.01 0.02 7 1 0.04 0.13 -0.09 0.03 -0.05 0.23 -0.01 0.00 0.21 8 1 -0.06 -0.28 0.03 -0.09 0.19 -0.05 -0.18 0.13 0.05 9 1 -0.30 -0.04 -0.19 0.11 0.00 0.11 -0.06 -0.03 0.19 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 1 0.04 0.13 -0.09 -0.03 0.05 -0.23 -0.01 0.00 0.21 13 1 0.00 -0.25 -0.11 0.05 -0.05 -0.49 -0.13 -0.05 0.47 14 1 0.33 -0.05 0.18 -0.06 -0.03 0.31 0.14 0.02 -0.28 15 1 0.00 -0.25 -0.11 -0.05 0.05 0.49 -0.13 -0.05 0.47 16 1 0.33 -0.05 0.18 0.06 0.03 -0.31 0.14 0.02 -0.28 10 11 12 AU AU AG Frequencies -- 788.4418 938.1293 938.4486 Red. masses -- 1.2171 1.9955 1.3478 Frc consts -- 0.4458 1.0347 0.6993 IR Inten -- 4.0328 12.4465 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.04 -0.06 0.06 -0.04 0.02 -0.01 -0.02 2 6 -0.04 -0.05 -0.06 0.13 -0.06 0.04 -0.01 0.03 -0.02 3 6 -0.04 -0.05 -0.06 0.13 -0.06 0.04 0.01 -0.03 0.02 4 6 -0.01 0.01 0.04 -0.06 0.06 -0.04 -0.02 0.01 0.02 5 6 0.02 0.01 0.00 -0.11 0.03 0.03 0.01 0.02 -0.11 6 6 0.02 0.01 0.00 -0.11 0.03 0.03 -0.01 -0.02 0.11 7 1 0.09 0.01 0.00 0.04 0.06 0.02 -0.05 -0.01 0.00 8 1 0.16 0.40 -0.23 0.15 -0.07 0.04 -0.02 0.00 -0.01 9 1 -0.05 -0.06 0.45 0.17 -0.07 0.04 -0.05 0.03 -0.04 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 0.04 12 1 0.09 0.01 0.00 0.04 0.06 0.02 0.05 0.01 0.00 13 1 0.00 -0.06 -0.10 -0.24 -0.32 -0.30 -0.20 -0.12 0.46 14 1 0.10 0.01 0.05 0.32 0.02 -0.16 -0.02 -0.01 0.46 15 1 0.00 -0.06 -0.10 -0.24 -0.32 -0.30 0.20 0.12 -0.46 16 1 0.10 0.01 0.05 0.32 0.02 -0.16 0.02 0.01 -0.46 13 14 15 AU AG AG Frequencies -- 939.9633 941.3211 1002.2491 Red. masses -- 1.4258 1.4215 1.8516 Frc consts -- 0.7422 0.7421 1.0958 IR Inten -- 61.2390 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 0.02 -0.02 0.03 -0.02 0.05 -0.06 2 6 -0.05 0.02 -0.01 0.00 0.10 -0.04 0.15 0.02 0.08 3 6 -0.05 0.02 -0.01 0.00 -0.10 0.04 -0.15 -0.02 -0.08 4 6 0.03 -0.02 -0.03 -0.02 0.02 -0.03 0.02 -0.05 0.06 5 6 0.01 -0.02 0.12 -0.06 0.05 0.02 0.06 0.01 0.00 6 6 0.01 -0.02 0.12 0.06 -0.05 -0.02 -0.06 -0.01 0.00 7 1 -0.02 -0.02 0.01 -0.23 -0.02 -0.07 -0.14 0.06 -0.21 8 1 -0.07 0.02 0.00 0.04 -0.11 0.00 0.38 -0.31 0.09 9 1 -0.06 0.02 -0.02 -0.19 0.12 -0.18 0.03 0.04 -0.22 10 1 -0.07 0.02 0.00 -0.04 0.11 0.00 -0.38 0.31 -0.09 11 1 -0.06 0.02 -0.02 0.19 -0.12 0.18 -0.03 -0.04 0.22 12 1 -0.02 -0.02 0.01 0.23 0.02 0.07 0.14 -0.06 0.21 13 1 0.23 0.14 -0.42 -0.21 -0.31 -0.18 0.14 0.08 -0.15 14 1 0.02 0.02 -0.47 0.38 0.03 -0.06 -0.02 0.00 0.24 15 1 0.23 0.14 -0.42 0.21 0.31 0.18 -0.14 -0.08 0.15 16 1 0.02 0.02 -0.47 -0.38 -0.03 0.06 0.02 0.00 -0.24 16 17 18 AG AU AG Frequencies -- 1033.7467 1035.9327 1042.6981 Red. masses -- 2.5132 1.0876 1.3154 Frc consts -- 1.5824 0.6877 0.8426 IR Inten -- 0.0000 19.6837 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 -0.02 0.01 0.05 -0.02 -0.01 0.09 2 6 -0.15 -0.07 0.20 0.01 0.00 0.01 0.00 0.01 -0.07 3 6 0.15 0.07 -0.20 0.01 0.00 0.01 0.00 -0.01 0.07 4 6 -0.02 0.01 0.02 -0.02 0.01 0.05 0.02 0.01 -0.09 5 6 -0.03 0.02 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.01 6 6 0.03 -0.02 0.01 0.00 -0.01 -0.01 0.01 0.01 -0.01 7 1 0.03 0.00 -0.22 0.05 0.04 -0.54 0.20 0.02 -0.55 8 1 -0.15 -0.17 0.23 0.11 -0.05 -0.01 -0.03 0.09 -0.08 9 1 -0.35 -0.04 0.10 -0.08 0.01 0.03 0.05 0.00 0.06 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 -0.10 -0.08 0.01 0.03 -0.05 0.00 -0.06 12 1 -0.03 0.00 0.22 0.05 0.04 -0.54 -0.20 -0.02 0.55 13 1 -0.03 -0.09 -0.26 -0.03 0.03 0.24 0.05 0.02 -0.18 14 1 0.02 0.00 0.27 0.01 0.01 -0.34 -0.10 -0.02 0.27 15 1 0.03 0.09 0.26 -0.03 0.03 0.24 -0.05 -0.02 0.18 16 1 -0.02 0.00 -0.27 0.01 0.01 -0.34 0.10 0.02 -0.27 19 20 21 AU AG AU Frequencies -- 1068.2894 1203.2865 1250.5339 Red. masses -- 1.3474 2.0980 1.4151 Frc consts -- 0.9060 1.7897 1.3039 IR Inten -- 9.6165 0.0000 0.5909 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 -0.04 -0.06 0.13 -0.01 0.06 -0.08 -0.02 2 6 0.06 -0.04 0.02 0.02 -0.15 -0.02 -0.03 0.07 0.03 3 6 0.06 -0.04 0.02 -0.02 0.15 0.02 -0.03 0.07 0.03 4 6 -0.02 0.07 -0.04 0.06 -0.13 0.01 0.06 -0.08 -0.02 5 6 0.01 -0.05 0.00 -0.05 0.06 -0.01 -0.04 0.03 -0.01 6 6 0.01 -0.05 0.00 0.05 -0.06 0.01 -0.04 0.03 -0.01 7 1 -0.40 0.07 0.09 -0.29 0.13 -0.06 0.07 -0.08 0.06 8 1 0.30 -0.06 -0.05 0.07 0.15 -0.11 0.45 -0.11 -0.08 9 1 -0.27 -0.01 0.13 0.24 -0.17 0.25 -0.42 0.11 -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 1 -0.40 0.07 0.09 0.29 -0.13 0.06 0.07 -0.08 0.06 13 1 0.13 0.17 0.00 -0.18 -0.21 -0.06 -0.13 -0.14 0.00 14 1 -0.29 -0.04 0.01 0.26 0.03 0.07 0.14 0.02 0.02 15 1 0.13 0.17 0.00 0.18 0.21 0.06 -0.13 -0.14 0.00 16 1 -0.29 -0.04 0.01 -0.26 -0.03 -0.07 0.14 0.02 0.02 22 23 24 AU AG AG Frequencies -- 1289.1823 1323.3534 1338.7357 Red. masses -- 1.2803 1.1078 1.2603 Frc consts -- 1.2537 1.1430 1.3308 IR Inten -- 6.4889 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.03 0.02 0.01 -0.01 -0.02 0.06 0.00 2 6 0.08 0.01 -0.04 -0.03 -0.02 -0.03 0.01 0.04 0.02 3 6 0.08 0.01 -0.04 0.03 0.02 0.03 -0.01 -0.04 -0.02 4 6 0.02 -0.03 0.03 -0.02 -0.01 0.01 0.02 -0.06 0.00 5 6 -0.01 0.03 0.00 0.02 0.03 0.01 0.01 0.07 0.01 6 6 -0.01 0.03 0.00 -0.02 -0.03 -0.01 -0.01 -0.07 -0.01 7 1 -0.18 -0.03 -0.07 0.26 0.01 0.10 0.53 0.07 0.13 8 1 -0.44 0.03 0.11 0.45 0.03 -0.20 -0.18 -0.04 0.10 9 1 -0.45 0.05 0.14 -0.35 0.01 0.15 0.23 0.02 -0.14 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 1 -0.18 -0.03 -0.07 -0.26 -0.01 -0.10 -0.53 -0.07 -0.13 13 1 -0.06 -0.07 -0.07 0.04 0.06 0.01 -0.03 -0.02 -0.01 14 1 0.07 0.02 0.04 0.14 0.03 0.04 0.25 0.06 0.07 15 1 -0.06 -0.07 -0.07 -0.04 -0.06 -0.01 0.03 0.02 0.01 16 1 0.07 0.02 0.04 -0.14 -0.03 -0.04 -0.25 -0.06 -0.07 25 26 27 AU AG AG Frequencies -- 1342.7237 1384.5650 1473.8607 Red. masses -- 1.2410 1.4050 1.1815 Frc consts -- 1.3182 1.5870 1.5122 IR Inten -- 1.3974 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.01 -0.02 -0.02 -0.02 0.07 0.01 0.02 2 6 0.03 0.02 -0.01 -0.12 0.03 0.02 -0.03 -0.01 0.01 3 6 0.03 0.02 -0.01 0.12 -0.03 -0.02 0.03 0.01 -0.01 4 6 0.01 0.06 0.01 0.02 0.02 0.02 -0.07 -0.01 -0.02 5 6 -0.03 -0.07 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 6 6 -0.03 -0.07 -0.01 0.01 0.01 0.01 0.01 0.02 0.01 7 1 0.55 0.06 0.15 0.00 -0.02 -0.01 -0.17 0.01 -0.06 8 1 -0.07 0.00 0.03 0.41 0.00 -0.14 -0.01 0.17 -0.05 9 1 -0.21 0.05 0.03 0.45 -0.02 -0.21 0.09 -0.01 -0.19 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 1 0.55 0.06 0.15 0.00 0.02 0.01 0.17 -0.01 0.06 13 1 -0.03 -0.06 -0.02 -0.07 -0.11 -0.05 0.22 0.40 0.08 14 1 -0.30 -0.06 -0.08 -0.14 -0.01 -0.01 0.39 -0.03 0.11 15 1 -0.03 -0.06 -0.02 0.07 0.11 0.05 -0.22 -0.40 -0.08 16 1 -0.30 -0.06 -0.08 0.14 0.01 0.01 -0.39 0.03 -0.11 28 29 30 AU AG AU Frequencies -- 1476.2750 1509.2642 1523.6716 Red. masses -- 1.1825 1.1104 1.1070 Frc consts -- 1.5183 1.4903 1.5142 IR Inten -- 1.4968 0.0000 5.6137 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 2 6 -0.03 -0.01 0.01 0.03 -0.04 0.04 0.02 -0.04 0.05 3 6 -0.03 -0.01 0.01 -0.03 0.04 -0.04 0.02 -0.04 0.05 4 6 0.07 0.01 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 5 6 0.02 0.02 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 6 6 0.02 0.02 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 7 1 -0.20 0.01 -0.06 0.05 0.00 0.00 0.02 0.00 -0.02 8 1 -0.01 0.11 -0.04 -0.02 0.47 -0.09 0.00 0.48 -0.10 9 1 0.08 -0.02 -0.11 -0.20 0.01 -0.44 -0.16 0.00 -0.46 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 1 -0.20 0.01 -0.06 -0.05 0.00 0.00 0.02 0.00 -0.02 13 1 -0.23 -0.42 -0.08 -0.07 -0.12 -0.03 0.04 0.08 0.02 14 1 -0.41 0.03 -0.11 -0.12 0.01 -0.02 0.08 -0.01 0.01 15 1 -0.23 -0.42 -0.08 0.07 0.12 0.03 0.04 0.08 0.02 16 1 -0.41 0.03 -0.11 0.12 -0.01 0.02 0.08 -0.01 0.01 31 32 33 AG AU AG Frequencies -- 1731.2286 1734.4755 3021.7350 Red. masses -- 4.4547 4.5046 1.0618 Frc consts -- 7.8664 7.9843 5.7124 IR Inten -- 0.0000 18.1500 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.10 0.08 0.27 0.10 0.08 0.00 0.00 0.00 2 6 -0.04 -0.01 -0.01 -0.05 0.00 -0.01 -0.01 0.01 -0.05 3 6 0.04 0.01 0.01 -0.05 0.00 -0.01 0.01 -0.01 0.05 4 6 -0.26 -0.10 -0.08 0.27 0.10 0.08 0.00 0.00 0.00 5 6 0.23 0.12 0.07 -0.22 -0.12 -0.07 0.00 0.00 0.00 6 6 -0.23 -0.12 -0.07 -0.22 -0.12 -0.07 0.00 0.00 0.00 7 1 -0.25 0.13 -0.06 -0.26 0.13 -0.06 0.00 -0.02 0.00 8 1 -0.10 0.03 0.01 -0.07 0.03 -0.01 0.18 0.16 0.58 9 1 0.11 -0.02 0.02 0.13 -0.02 0.01 -0.04 -0.32 -0.02 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 1 0.25 -0.13 0.06 -0.26 0.13 -0.06 0.00 0.02 0.00 13 1 0.02 -0.32 0.00 -0.02 0.32 0.01 0.00 0.00 0.00 14 1 -0.31 0.18 -0.07 0.30 -0.17 0.07 0.00 -0.01 0.00 15 1 -0.02 0.32 0.00 -0.02 0.32 0.01 0.00 0.00 0.00 16 1 0.31 -0.18 0.07 0.30 -0.17 0.07 0.00 0.01 0.00 34 35 36 AU AG AU Frequencies -- 3031.3238 3060.0183 3079.9734 Red. masses -- 1.0612 1.0984 1.1026 Frc consts -- 5.7455 6.0596 6.1626 IR Inten -- 53.5420 0.0000 35.8119 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 0.01 0.00 2 6 -0.01 0.02 -0.04 -0.01 -0.06 -0.02 -0.01 -0.06 -0.03 3 6 -0.01 0.02 -0.04 0.01 0.06 0.02 -0.01 -0.06 -0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 -0.01 8 1 0.17 0.15 0.55 0.09 0.07 0.29 0.11 0.08 0.35 9 1 -0.04 -0.38 -0.02 0.06 0.63 0.02 0.06 0.58 0.01 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 -0.02 0.06 0.58 0.01 12 1 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.12 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 14 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 16 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 37 38 39 AG AU AU Frequencies -- 3135.6078 3136.7018 3155.5163 Red. masses -- 1.0835 1.0835 1.0661 Frc consts -- 6.2767 6.2809 6.2547 IR Inten -- 0.0000 56.1385 14.7984 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 5 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 -0.01 6 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 -0.01 7 1 -0.01 0.68 0.03 -0.01 0.67 0.03 0.00 -0.16 -0.01 8 1 0.01 0.01 0.03 0.02 0.01 0.05 -0.01 0.00 -0.01 9 1 0.00 0.04 0.00 0.01 0.10 0.00 0.00 -0.01 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 1 0.01 -0.68 -0.03 -0.01 0.67 0.03 0.00 -0.16 -0.01 13 1 -0.14 0.08 -0.03 0.14 -0.08 0.03 0.34 -0.21 0.08 14 1 0.00 -0.09 0.00 0.00 0.09 0.00 0.01 0.55 0.03 15 1 0.14 -0.08 0.03 0.14 -0.08 0.03 0.34 -0.21 0.08 16 1 0.00 0.09 0.00 0.00 0.09 0.00 0.01 0.55 0.03 40 41 42 AG AG AU Frequencies -- 3155.7730 3233.8368 3233.8643 Red. masses -- 1.0664 1.1155 1.1155 Frc consts -- 6.2573 6.8732 6.8734 IR Inten -- 0.0000 0.0000 45.4652 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 5 6 0.04 0.03 0.01 -0.04 0.06 -0.01 -0.04 0.06 -0.01 6 6 -0.04 -0.03 -0.01 0.04 -0.06 0.01 -0.04 0.06 -0.01 7 1 0.00 -0.17 -0.01 0.00 0.08 0.00 0.00 -0.08 0.00 8 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 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 1 0.00 0.17 0.01 0.00 -0.08 0.00 0.00 -0.08 0.00 13 1 -0.34 0.21 -0.08 0.47 -0.27 0.11 0.47 -0.27 0.11 14 1 -0.01 -0.55 -0.03 -0.02 -0.42 -0.03 -0.02 -0.43 -0.03 15 1 0.34 -0.21 0.08 -0.47 0.27 -0.11 0.47 -0.27 0.11 16 1 0.01 0.55 0.03 0.02 0.42 0.03 -0.02 -0.43 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 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 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 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 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 -- 110.765511352.570901373.63595 X 0.99998 0.00348 0.00545 Y -0.00343 0.99994 -0.01003 Z -0.00548 0.01001 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78196 0.06404 0.06305 Rotational constants (GHZ): 16.29335 1.33430 1.31384 Zero-point vibrational energy 374143.3 (Joules/Mol) 89.42240 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.86 116.47 174.84 317.05 501.99 (Kelvin) 567.01 664.91 900.00 963.10 1134.39 1349.76 1350.22 1352.40 1354.35 1442.01 1487.33 1490.47 1500.21 1537.03 1731.26 1799.24 1854.84 1904.01 1926.14 1931.88 1992.08 2120.55 2124.03 2171.49 2192.22 2490.85 2495.52 4347.60 4361.39 4402.68 4431.39 4511.43 4513.01 4540.08 4540.45 4652.76 4652.80 Zero-point correction= 0.142504 (Hartree/Particle) Thermal correction to Energy= 0.149851 Thermal correction to Enthalpy= 0.150795 Thermal correction to Gibbs Free Energy= 0.110929 Sum of electronic and zero-point Energies= -234.469207 Sum of electronic and thermal Energies= -234.461859 Sum of electronic and thermal Enthalpies= -234.460915 Sum of electronic and thermal Free Energies= -234.500782 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.033 25.461 83.906 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.255 19.500 17.953 Vibration 1 0.599 1.966 4.037 Vibration 2 0.600 1.962 3.868 Vibration 3 0.609 1.931 3.076 Vibration 4 0.647 1.810 1.956 Vibration 5 0.726 1.577 1.171 Vibration 6 0.761 1.483 0.985 Vibration 7 0.820 1.334 0.760 Q Log10(Q) Ln(Q) Total Bot 0.947041D-51 -51.023631 -117.486252 Total V=0 0.333705D+15 14.523363 33.441279 Vib (Bot) 0.199529D-63 -63.699993 -146.674654 Vib (Bot) 1 0.277526D+01 0.443303 1.020744 Vib (Bot) 2 0.254363D+01 0.405454 0.933592 Vib (Bot) 3 0.168113D+01 0.225601 0.519467 Vib (Bot) 4 0.897486D+00 -0.046972 -0.108158 Vib (Bot) 5 0.529178D+00 -0.276398 -0.636431 Vib (Bot) 6 0.454219D+00 -0.342735 -0.789176 Vib (Bot) 7 0.367398D+00 -0.434863 -1.001308 Vib (V=0) 0.703074D+02 1.847001 4.252877 Vib (V=0) 1 0.331994D+01 0.521130 1.199947 Vib (V=0) 2 0.309231D+01 0.490282 1.128917 Vib (V=0) 3 0.225391D+01 0.352937 0.812667 Vib (V=0) 4 0.152737D+01 0.183943 0.423545 Vib (V=0) 5 0.122803D+01 0.089209 0.205412 Vib (V=0) 6 0.117551D+01 0.070227 0.161703 Vib (V=0) 7 0.112047D+01 0.049400 0.113747 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162392D+06 5.210565 11.997768 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026027 0.000048306 0.000000514 2 6 0.000042866 -0.000032516 0.000003920 3 6 -0.000042866 0.000032516 -0.000003920 4 6 0.000026027 -0.000048306 -0.000000514 5 6 0.000013635 0.000012339 0.000008978 6 6 -0.000013635 -0.000012339 -0.000008978 7 1 0.000003674 -0.000003751 0.000014444 8 1 0.000021798 -0.000000665 -0.000009381 9 1 -0.000026068 0.000026264 -0.000019602 10 1 -0.000021798 0.000000665 0.000009381 11 1 0.000026068 -0.000026264 0.000019602 12 1 -0.000003674 0.000003751 -0.000014444 13 1 0.000007521 0.000004346 0.000000758 14 1 -0.000029712 0.000012502 -0.000009425 15 1 -0.000007521 -0.000004346 -0.000000758 16 1 0.000029712 -0.000012502 0.000009425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048306 RMS 0.000020512 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 0.01125 Eigenvalues --- 0.01250 0.01451 0.02852 0.02991 0.03447 Eigenvalues --- 0.04583 0.04838 0.06020 0.06188 0.06673 Eigenvalues --- 0.07624 0.08229 0.08784 0.08863 0.11711 Eigenvalues --- 0.13018 0.14217 0.15224 0.17135 0.17259 Eigenvalues --- 0.20255 0.21387 0.24098 0.30962 0.43246 Eigenvalues --- 0.51006 0.58331 0.58613 0.69759 0.74490 Eigenvalues --- 0.81625 0.82358 0.84114 0.95192 0.96780 Eigenvalues --- 1.48157 1.48178 Angle between quadratic step and forces= 71.72 degrees. ClnCor: largest displacement from symmetrization is 8.90D-12 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 -0.000024 0.000013 -0.000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.55179 -0.00003 0.00000 0.00027 0.00031 -3.55148 Y1 0.83175 0.00005 0.00000 0.00128 0.00144 0.83319 Z1 0.34212 0.00000 0.00000 0.00129 0.00133 0.34345 X2 -1.05923 0.00004 0.00000 0.00042 0.00041 -1.05882 Y2 -0.40427 -0.00003 0.00000 0.00101 0.00106 -0.40321 Z2 0.92431 0.00000 0.00000 0.00084 0.00086 0.92517 X3 1.05923 -0.00004 0.00000 -0.00042 -0.00041 1.05882 Y3 0.40427 0.00003 0.00000 -0.00101 -0.00106 0.40321 Z3 -0.92431 0.00000 0.00000 -0.00084 -0.00086 -0.92517 X4 3.55179 0.00003 0.00000 -0.00027 -0.00031 3.55148 Y4 -0.83175 -0.00005 0.00000 -0.00128 -0.00144 -0.83319 Z4 -0.34212 0.00000 0.00000 -0.00129 -0.00133 -0.34345 X5 5.66911 0.00001 0.00000 -0.00152 -0.00149 5.66762 Y5 0.38253 0.00001 0.00000 -0.00008 -0.00035 0.38218 Z5 0.28446 0.00001 0.00000 0.00072 0.00065 0.28510 X6 -5.66911 -0.00001 0.00000 0.00152 0.00149 -5.66762 Y6 -0.38253 -0.00001 0.00000 0.00008 0.00035 -0.38218 Z6 -0.28446 -0.00001 0.00000 -0.00072 -0.00065 -0.28510 X7 -3.57107 0.00000 0.00000 -0.00063 -0.00049 -3.57156 Y7 2.89310 0.00000 0.00000 0.00116 0.00133 2.89443 Z7 0.43135 0.00001 0.00000 0.00298 0.00302 0.43438 X8 -0.46218 0.00002 0.00000 0.00203 0.00208 -0.46010 Y8 0.09133 0.00000 0.00000 0.00168 0.00170 0.09303 Z8 2.85218 -0.00001 0.00000 0.00013 0.00014 2.85232 X9 -1.27217 -0.00003 0.00000 -0.00089 -0.00100 -1.27317 Y9 -2.46775 0.00003 0.00000 0.00121 0.00127 -2.46648 Z9 0.87989 -0.00002 0.00000 0.00169 0.00171 0.88160 X10 0.46218 -0.00002 0.00000 -0.00203 -0.00208 0.46010 Y10 -0.09133 0.00000 0.00000 -0.00168 -0.00170 -0.09303 Z10 -2.85218 0.00001 0.00000 -0.00013 -0.00014 -2.85232 X11 1.27217 0.00003 0.00000 0.00089 0.00100 1.27317 Y11 2.46775 -0.00003 0.00000 -0.00121 -0.00127 2.46648 Z11 -0.87989 0.00002 0.00000 -0.00169 -0.00171 -0.88160 X12 3.57107 0.00000 0.00000 0.00063 0.00049 3.57156 Y12 -2.89310 0.00000 0.00000 -0.00116 -0.00133 -2.89443 Z12 -0.43135 -0.00001 0.00000 -0.00298 -0.00302 -0.43438 X13 7.41301 0.00001 0.00000 -0.00068 -0.00070 7.41231 Y13 -0.62117 0.00000 0.00000 0.00153 0.00118 -0.61999 Z13 0.69639 0.00000 0.00000 0.00113 0.00103 0.69742 X14 5.74301 -0.00003 0.00000 -0.00402 -0.00390 5.73910 Y14 2.43484 0.00001 0.00000 -0.00002 -0.00029 2.43455 Z14 0.40138 -0.00001 0.00000 0.00185 0.00178 0.40316 X15 -7.41301 -0.00001 0.00000 0.00068 0.00070 -7.41231 Y15 0.62117 0.00000 0.00000 -0.00153 -0.00118 0.61999 Z15 -0.69639 0.00000 0.00000 -0.00113 -0.00103 -0.69742 X16 -5.74301 0.00003 0.00000 0.00402 0.00390 -5.73910 Y16 -2.43484 -0.00001 0.00000 0.00002 0.00029 -2.43455 Z16 -0.40138 0.00001 0.00000 -0.00185 -0.00178 -0.40316 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003902 0.001800 NO RMS Displacement 0.001501 0.001200 NO Predicted change in Energy=-2.301882D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP86|Freq|RB3LYP|6-31G(d)|C6H10|JS4310|23-Oct-2012|0||# freq b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,-1. 87952848,0.4401424,0.18104025|C,-0.56052172,-0.21393018,0.48912269|C,0 .56052172,0.21393018,-0.48912269|C,1.87952848,-0.4401424,-0.18104025|C ,2.9999645,0.20242546,0.15052711|C,-2.9999645,-0.20242546,-0.15052711| H,-1.88972908,1.53096066,0.22826306|H,-0.24457459,0.04832874,1.5093108 2|H,-0.67320273,-1.30587684,0.46561836|H,0.24457459,-0.04832874,-1.509 31082|H,0.67320273,1.30587684,-0.46561836|H,1.88972908,-1.53096066,-0. 22826306|H,3.9227956,-0.32870769,0.36851124|H,3.03906761,1.2884626,0.2 1240229|H,-3.9227956,0.32870769,-0.36851124|H,-3.03906761,-1.2884626,- 0.21240229||Version=EM64W-G09RevC.01|State=1-AG|HF=-234.6117104|RMSD=2 .415e-009|RMSF=2.051e-005|ZeroPoint=0.1425037|Thermal=0.149851|Dipole= 0.,0.,0.|DipoleDeriv=0.2084258,0.0132738,0.0991775,-0.1620279,0.139312 7,0.0177752,0.1883723,0.0156085,-0.1377239,0.0180233,0.0090759,-0.0143 154,0.0715278,0.1188969,0.0144573,-0.0691385,0.0202947,0.1743466,0.018 0233,0.0090759,-0.0143154,0.0715278,0.1188969,0.0144573,-0.0691385,0.0 202946,0.1743466,0.2084259,0.0132738,0.0991775,-0.1620279,0.1393127,0. 0177752,0.1883723,0.0156085,-0.1377239,-0.1431113,-0.0605803,0.0641184 ,-0.0214053,0.1054734,-0.0051668,0.0451066,0.0057856,-0.2828497,-0.143 1113,-0.0605803,0.0641184,-0.0214053,0.1054735,-0.0051668,0.0451066,0. 0057856,-0.2828497,0.0041512,-0.0112715,-0.024634,0.0261274,-0.1416963 ,-0.0099751,-0.0421877,-0.0048324,0.0965557,-0.0420634,-0.0134305,-0.0 659809,0.0240073,0.0428137,-0.0415429,-0.0418974,-0.0261381,-0.1322095 ,-0.0009362,-0.0211972,0.0136664,0.0025574,-0.1553891,0.0236165,0.0122 821,-0.0129956,0.0327579,-0.0420634,-0.0134305,-0.0659809,0.0240073,0. 0428137,-0.0415429,-0.0418974,-0.0261381,-0.1322095,-0.0009362,-0.0211 972,0.0136664,0.0025574,-0.1553891,0.0236165,0.0122821,-0.0129956,0.03 27579,0.0041512,-0.0112715,-0.024634,0.0261274,-0.1416963,-0.0099751,- 0.0421877,-0.0048324,0.0965557,-0.0922013,0.0504698,-0.0509221,0.07323 67,0.0048327,0.0140832,-0.0736048,0.0055478,0.1287127,0.0477118,0.0336 599,-0.02111,-0.0140233,-0.114244,-0.0132473,-0.0189325,-0.0032705,0.1 204101,-0.0922013,0.0504698,-0.0509221,0.0732367,0.0048327,0.0140832,- 0.0736048,0.0055478,0.1287127,0.0477118,0.0336599,-0.0211099,-0.014023 3,-0.114244,-0.0132473,-0.0189325,-0.0032705,0.1204101|Polar=93.214635 8,7.7125714,58.5987501,10.1104416,2.6331009,38.0758531|PG=CI [X(C6H10) ]|NImag=0||0.72252249,0.13051079,0.67644260,0.15475402,0.05923990,0.19 567302,-0.17730297,0.05084994,-0.02750897,0.46115538,0.05562167,-0.121 43738,0.01231338,0.00476583,0.58410140,-0.02859920,0.01159932,-0.08117 661,0.05101386,0.02917331,0.51296364,-0.03254004,-0.00741217,0.0167451 7,-0.10908394,-0.01723403,0.04153741,0.46115538,0.00778210,0.00724359, -0.01162885,-0.01723403,-0.09144940,0.01768638,0.00476583,0.58410140,- 0.00006544,-0.00495898,0.00658985,0.04153741,0.01768638,-0.11251033,0. 05101386,0.02917331,0.51296364,-0.00285818,-0.00132861,0.00239995,-0.0 3254004,0.00778210,-0.00006544,-0.17730297,0.05562167,-0.02859920,0.72 252249,-0.00132861,-0.00216858,0.00266317,-0.00741217,0.00724359,-0.00 495898,0.05084994,-0.12143738,0.01159932,0.13051079,0.67644260,0.00239 995,0.00266317,-0.00282432,0.01674517,-0.01162885,0.00658985,-0.027508 97,0.01231338,-0.08117661,0.15475402,0.05923990,0.19567302,-0.00008948 ,-0.00091671,0.00104262,0.00019934,0.00209780,-0.00327306,-0.02966521, -0.01205627,-0.01000315,-0.42889525,-0.18721603,-0.10995165,0.77101676 ,0.00057477,0.00094458,-0.00073400,0.00286150,-0.00161283,0.00090496,0 .01038603,0.01203118,0.00284544,-0.18496276,-0.22353630,-0.05806170,0. 08095809,0.69068571,-0.00002471,-0.00020154,0.00055429,0.00106072,0.00 094364,-0.00153997,-0.00981243,-0.00293963,0.00378037,-0.11010846,-0.0 5861220,-0.07932726,0.18090961,0.05024033,0.15425331,-0.42889525,-0.18 721603,-0.10995165,-0.02966521,-0.01205627,-0.01000315,0.00019934,0.00 209780,-0.00327306,-0.00008948,-0.00091671,0.00104262,-0.00029824,0.00 028431,-0.00000119,0.77101676,-0.18496276,-0.22353630,-0.05806170,0.01 038603,0.01203118,0.00284544,0.00286150,-0.00161283,0.00090496,0.00057 477,0.00094458,-0.00073400,0.00028431,-0.00028304,0.00004669,0.0809580 9,0.69068571,-0.11010846,-0.05861220,-0.07932726,-0.00981243,-0.002939 63,0.00378037,0.00106072,0.00094364,-0.00153997,-0.00002471,-0.0002015 4,0.00055429,-0.00000119,0.00004669,0.00008490,0.18090961,0.05024033,0 .15425331,-0.05663813,0.00657927,-0.00387269,0.00113938,0.02782080,0.0 0166213,0.00197487,0.00080342,-0.00058112,-0.00009861,-0.00014366,-0.0 0006748,0.00000823,-0.00006993,0.00001462,0.00261453,-0.02987882,-0.00 224386,0.05778288,0.00288951,-0.32311475,-0.01272651,-0.00150663,-0.01 258173,-0.00089371,-0.00062352,0.00002403,0.00029339,0.00019577,0.0004 6808,-0.00017650,0.00006979,-0.00005779,0.00000582,0.00158210,-0.01430 962,-0.00057066,-0.00333707,0.34698707,-0.00395769,-0.01157211,-0.0424 0061,-0.00027885,0.00728958,0.00255889,-0.00052414,-0.00015304,0.00025 087,-0.00005414,-0.00005342,-0.00003931,-0.00002913,0.00002319,-0.0000 1960,-0.00088519,-0.00913656,0.00494294,0.00834104,0.01409002,0.029031 08,-0.01310919,-0.00898946,-0.02853239,-0.06536960,-0.01776638,-0.0712 6479,0.00457339,0.00597762,0.02473051,0.00218982,0.00047551,0.00080072 ,-0.00000667,-0.00037544,-0.00049474,-0.00198519,0.00344773,-0.0003634 4,0.00085040,0.00024918,0.00096287,0.07809265,0.00391861,0.00500135,0. 01476922,-0.01570323,-0.06890247,-0.05762789,0.00109658,0.00232336,0.0 1027475,0.00042312,-0.00005390,-0.00039693,0.00011050,0.00000252,-0.00 001106,0.00123491,-0.00068639,0.00011755,-0.00072504,0.00044938,-0.000 36727,0.01924530,0.06784042,-0.00397800,-0.00170251,-0.00399539,-0.067 88802,-0.05900952,-0.26154237,-0.00314856,-0.00553973,-0.02273923,-0.0 0201281,0.00016571,0.00062661,0.00065135,0.00010658,0.00075419,0.00004 271,0.00158782,0.00001838,-0.00033285,0.00036655,0.00040568,0.07309302 ,0.06288160,0.28766453,0.00198896,0.03166846,0.00129200,-0.05222423,-0 .02802367,-0.00218097,-0.00393688,-0.02444890,-0.00103576,0.00149492,- 0.00159468,-0.00038041,-0.00026273,0.00026228,-0.00009552,0.00150651,0 .00111631,0.00062419,-0.00474506,0.00249013,-0.00170482,-0.00127697,-0 .00943022,0.00005096,0.06007166,-0.00079220,-0.01651400,-0.00096209,-0 .02576629,-0.30099611,-0.00919702,-0.00183507,-0.00885807,0.00025650,0 .00091415,0.00016780,-0.00002541,-0.00029463,0.00041188,-0.00010235,-0 .00172839,0.00142431,-0.00041464,0.00238660,0.00000899,0.00075982,-0.0 0075005,-0.00768145,-0.00074811,0.02843279,0.32865591,0.00057822,0.007 45852,-0.00011701,-0.00259307,-0.00982672,-0.05160744,0.00349631,0.022 62175,0.00003081,-0.00104759,0.00013932,0.00042879,0.00013315,-0.00005 105,0.00000733,0.00060215,0.00047769,-0.00037239,-0.00134066,0.0007681 6,0.00137388,-0.00275809,-0.03073358,0.00007013,0.00003095,0.00838996, 0.05143571,0.00218982,0.00047551,0.00080072,0.00457339,0.00597762,0.02 473051,-0.06536960,-0.01776638,-0.07126479,-0.01310919,-0.00898946,-0. 02853239,-0.00198519,0.00344773,-0.00036344,-0.00000667,-0.00037544,-0 .00049474,-0.00007494,0.00005159,0.00007311,-0.00367236,-0.00144791,0. 00369722,0.00093469,0.00019490,-0.00100552,0.07809265,0.00042312,-0.00 005390,-0.00039693,0.00109658,0.00232336,0.01027475,-0.01570323,-0.068 90247,-0.05762789,0.00391861,0.00500135,0.01476922,0.00123491,-0.00068 639,0.00011755,0.00011050,0.00000252,-0.00001106,-0.00002841,-0.000041 15,-0.00009222,-0.00144791,0.00058129,0.00167089,0.00077065,0.00061856 ,0.00013396,0.01924530,0.06784042,-0.00201281,0.00016571,0.00062661,-0 .00314856,-0.00553973,-0.02273923,-0.06788802,-0.05900952,-0.26154237, -0.00397800,-0.00170251,-0.00399539,0.00004271,0.00158782,0.00001838,0 .00065135,0.00010658,0.00075419,0.00013644,-0.00005186,-0.00012307,0.0 0369722,0.00167089,-0.00183551,-0.00037269,0.00029114,0.00088379,0.073 09302,0.06288160,0.28766453,0.00149492,-0.00159468,-0.00038041,-0.0039 3688,-0.02444890,-0.00103576,-0.05222423,-0.02802367,-0.00218097,0.001 98896,0.03166846,0.00129200,0.00150651,0.00111631,0.00062419,-0.000262 73,0.00026228,-0.00009552,-0.00043130,0.00072963,0.00006062,0.00093469 ,0.00077065,-0.00037269,-0.00336411,-0.00093244,0.00362613,-0.00127697 ,-0.00943022,0.00005096,0.06007166,0.00091415,0.00016780,-0.00002541,- 0.00183507,-0.00885807,0.00025650,-0.02576629,-0.30099611,-0.00919702, -0.00079220,-0.01651400,-0.00096209,-0.00172839,0.00142431,-0.00041464 ,-0.00029463,0.00041188,-0.00010235,-0.00075712,0.00049729,-0.00005594 ,0.00019490,0.00061856,0.00029114,-0.00093244,0.00087727,0.00140389,-0 .00075005,-0.00768145,-0.00074811,0.02843279,0.32865591,-0.00104759,0. 00013932,0.00042879,0.00349631,0.02262175,0.00003081,-0.00259307,-0.00 982672,-0.05160744,0.00057822,0.00745852,-0.00011701,0.00060215,0.0004 7769,-0.00037239,0.00013315,-0.00005105,0.00000733,0.00022230,-0.00035 436,0.00014792,-0.00100552,0.00013396,0.00088379,0.00362613,0.00140389 ,-0.00222800,-0.00275809,-0.03073358,0.00007013,0.00003095,0.00838996, 0.05143571,-0.00009861,-0.00014366,-0.00006748,0.00197487,0.00080342,- 0.00058112,0.00113938,0.02782080,0.00166213,-0.05663813,0.00657927,-0. 00387269,0.00261453,-0.02987882,-0.00224386,0.00000823,-0.00006993,0.0 0001462,0.00013034,-0.00022535,0.00003956,-0.00007494,-0.00002841,0.00 013644,-0.00043130,-0.00075712,0.00022230,0.00085040,-0.00072504,-0.00 033285,-0.00474506,0.00238660,-0.00134066,0.05778288,0.00019577,0.0004 6808,-0.00017650,-0.00062352,0.00002403,0.00029339,-0.00150663,-0.0125 8173,-0.00089371,0.00288951,-0.32311475,-0.01272651,0.00158210,-0.0143 0962,-0.00057066,0.00006979,-0.00005779,0.00000582,-0.00022535,0.00007 677,0.00000841,0.00005159,-0.00004115,-0.00005186,0.00072963,0.0004972 9,-0.00035436,0.00024918,0.00044938,0.00036655,0.00249013,0.00000899,0 .00076816,-0.00333707,0.34698707,-0.00005414,-0.00005342,-0.00003931,- 0.00052414,-0.00015304,0.00025087,-0.00027885,0.00728958,0.00255889,-0 .00395769,-0.01157211,-0.04240061,-0.00088519,-0.00913656,0.00494294,- 0.00002913,0.00002319,-0.00001960,0.00003956,0.00000841,-0.00002693,0. 00007311,-0.00009222,-0.00012307,0.00006062,-0.00005594,0.00014792,0.0 0096287,-0.00036727,0.00040568,-0.00170482,0.00075982,0.00137388,0.008 34104,0.01409002,0.02903108,-0.00004189,-0.00014739,0.00018555,0.00013 153,0.00015495,-0.00038332,0.00000194,-0.00354682,-0.00399055,-0.01958 645,0.01596288,-0.00499584,-0.25644001,0.11846438,-0.05322212,-0.00004 252,0.00006140,0.00004493,0.00001414,0.00000821,-0.00002459,-0.0000017 5,0.00000154,0.00012019,-0.00006764,-0.00004337,0.00001813,-0.00149559 ,0.00036534,-0.00021302,0.00035590,-0.00007748,0.00017448,0.00053643,- 0.00034516,0.00220222,0.27300326,-0.00006087,-0.00010032,0.00010585,-0 .00013707,0.00042079,-0.00007675,-0.00131153,-0.00154394,-0.00105706,- 0.01632564,0.01105980,-0.00383658,0.12254390,-0.13067491,0.02760723,-0 .00002954,0.00002968,0.00000203,-0.00000423,0.00001422,-0.00000354,-0. 00000663,-0.00004448,0.00006232,0.00006271,0.00000542,-0.00004319,-0.0 0034962,0.00040563,-0.00016700,-0.00025106,0.00050570,-0.00006524,0.00 002384,0.00136793,0.00046312,-0.12866059,0.12902991,-0.00031596,-0.000 58987,0.00059018,-0.00224985,0.00117258,-0.00111867,-0.00323607,-0.001 60364,0.01319101,-0.00704751,0.00446173,0.00105565,-0.05286002,0.02657 812,-0.04607397,-0.00021108,0.00017689,-0.00010888,-0.00000837,0.00005 446,0.00000092,0.00002223,0.00008557,-0.00017761,-0.00001077,-0.000097 93,-0.00000265,0.00223354,-0.00064109,0.00013630,0.00013305,0.00002772 ,-0.00014491,0.00222431,0.00037148,-0.00713701,0.05972729,-0.02882733, 0.03770376,-0.00007336,-0.00003848,0.00004932,-0.00034681,0.00010354,- 0.00007885,0.00129387,-0.00205167,0.00251230,0.00303735,-0.02825965,-0 .00195992,-0.05765213,-0.00314996,-0.00628298,-0.00000794,0.00002011,- 0.00000461,-0.00003719,0.00002962,-0.00000313,-0.00003914,-0.00000333, 0.00001661,0.00008844,0.00014557,-0.00005068,0.00039046,0.00017159,0.0 0013743,-0.00013215,0.00090303,-0.00008624,-0.00302597,-0.00225780,-0. 00421774,0.00364765,0.02450785,0.00165029,0.05284854,-0.00004935,-0.00 005239,0.00008485,-0.00012596,0.00028353,-0.00010619,0.00169562,0.0009 5404,0.00088355,0.00068894,-0.01435017,-0.00062781,-0.00662076,-0.3343 8131,-0.01611268,-0.00001906,0.00001233,0.00000147,-0.00002013,0.00001 954,-0.00000935,-0.00004336,-0.00004415,0.00004407,0.00017887,0.000037 54,-0.00007219,0.00008703,0.00023148,0.00004205,-0.00103086,0.00083894 ,-0.00024693,-0.00242418,0.00019175,-0.00119071,-0.00219081,-0.0104709 6,-0.00112997,0.00987379,0.35672472,0.00018946,0.00029427,-0.00026397, 0.00085591,-0.00023639,0.00059461,0.00253057,-0.00026309,-0.00772545,- 0.00071014,-0.00833131,0.00462608,-0.00624234,-0.01494336,-0.03698148, 0.00007520,-0.00006105,0.00002783,-0.00002794,-0.00000813,0.00000470,0 .00008036,-0.00002964,0.00002741,0.00011571,0.00015390,-0.00008523,-0. 00127461,-0.00003387,-0.00017384,-0.00015269,0.00032056,0.00017927,-0. 00416545,-0.00117657,0.01102964,0.00039434,0.00585088,0.00214712,0.008 32315,0.01845268,0.02654943,-0.01958645,0.01596288,-0.00499584,0.00000 194,-0.00354682,-0.00399055,0.00013153,0.00015495,-0.00038332,-0.00004 189,-0.00014739,0.00018555,-0.00004252,0.00006140,0.00004493,-0.256440 01,0.11846438,-0.05322212,0.00053643,-0.00034516,0.00220222,-0.0014955 9,0.00036534,-0.00021302,0.00035590,-0.00007748,0.00017448,-0.00000175 ,0.00000154,0.00012019,-0.00006764,-0.00004337,0.00001813,0.00001414,0 .00000821,-0.00002459,-0.00001770,-0.00000079,-0.00003952,0.00000270,- 0.00000629,0.00000183,0.27300326,-0.01632564,0.01105980,-0.00383658,-0 .00131153,-0.00154394,-0.00105706,-0.00013707,0.00042079,-0.00007675,- 0.00006087,-0.00010032,0.00010585,-0.00002954,0.00002968,0.00000203,0. 12254390,-0.13067491,0.02760723,0.00002384,0.00136793,0.00046312,-0.00 034962,0.00040563,-0.00016700,-0.00025106,0.00050570,-0.00006524,-0.00 000663,-0.00004448,0.00006232,0.00006271,0.00000542,-0.00004319,-0.000 00423,0.00001422,-0.00000354,-0.00000079,-0.00000526,-0.00002186,-0.00 000073,0.00000078,0.00000712,-0.12866059,0.12902991,-0.00704751,0.0044 6173,0.00105565,-0.00323607,-0.00160364,0.01319101,-0.00224985,0.00117 258,-0.00111867,-0.00031596,-0.00058987,0.00059018,-0.00021108,0.00017 689,-0.00010888,-0.05286002,0.02657812,-0.04607397,0.00222431,0.000371 48,-0.00713701,0.00223354,-0.00064109,0.00013630,0.00013305,0.00002772 ,-0.00014491,0.00002223,0.00008557,-0.00017761,-0.00001077,-0.00009793 ,-0.00000265,-0.00000837,0.00005446,0.00000092,-0.00003952,-0.00002186 ,-0.00012653,-0.00001158,-0.00001685,0.00006528,0.05972729,-0.02882733 ,0.03770376,0.00303735,-0.02825965,-0.00195992,0.00129387,-0.00205167, 0.00251230,-0.00034681,0.00010354,-0.00007885,-0.00007336,-0.00003848, 0.00004932,-0.00000794,0.00002011,-0.00000461,-0.05765213,-0.00314996, -0.00628298,-0.00302597,-0.00225780,-0.00421774,0.00039046,0.00017159, 0.00013743,-0.00013215,0.00090303,-0.00008624,-0.00003914,-0.00000333, 0.00001661,0.00008844,0.00014557,-0.00005068,-0.00003719,0.00002962,-0 .00000313,0.00000270,-0.00000073,-0.00001158,0.00000568,0.00000652,0.0 0000663,0.00364765,0.02450785,0.00165029,0.05284854,0.00068894,-0.0143 5017,-0.00062781,0.00169562,0.00095404,0.00088355,-0.00012596,0.000283 53,-0.00010619,-0.00004935,-0.00005239,0.00008485,-0.00001906,0.000012 33,0.00000147,-0.00662076,-0.33438131,-0.01611268,-0.00242418,0.000191 75,-0.00119071,0.00008703,0.00023148,0.00004205,-0.00103086,0.00083894 ,-0.00024693,-0.00004336,-0.00004415,0.00004407,0.00017887,0.00003754, -0.00007219,-0.00002013,0.00001954,-0.00000935,-0.00000629,0.00000078, -0.00001685,0.00000652,0.00000433,0.00000401,-0.00219081,-0.01047096,- 0.00112997,0.00987379,0.35672472,-0.00071014,-0.00833131,0.00462608,0. 00253057,-0.00026309,-0.00772545,0.00085591,-0.00023639,0.00059461,0.0 0018946,0.00029427,-0.00026397,0.00007520,-0.00006105,0.00002783,-0.00 624234,-0.01494336,-0.03698148,-0.00416545,-0.00117657,0.01102964,-0.0 0127461,-0.00003387,-0.00017384,-0.00015269,0.00032056,0.00017927,0.00 008036,-0.00002964,0.00002741,0.00011571,0.00015390,-0.00008523,-0.000 02794,-0.00000813,0.00000470,0.00000183,0.00000712,0.00006528,0.000006 63,0.00000401,-0.00002140,0.00039434,0.00585088,0.00214712,0.00832315, 0.01845268,0.02654943||0.00002603,-0.00004831,-0.00000051,-0.00004287, 0.00003252,-0.00000392,0.00004287,-0.00003252,0.00000392,-0.00002603,0 .00004831,0.00000051,-0.00001363,-0.00001234,-0.00000898,0.00001363,0. 00001234,0.00000898,-0.00000367,0.00000375,-0.00001444,-0.00002180,0.0 0000066,0.00000938,0.00002607,-0.00002626,0.00001960,0.00002180,-0.000 00066,-0.00000938,-0.00002607,0.00002626,-0.00001960,0.00000367,-0.000 00375,0.00001444,-0.00000752,-0.00000435,-0.00000076,0.00002971,-0.000 01250,0.00000943,0.00000752,0.00000435,0.00000076,-0.00002971,0.000012 50,-0.00000943|||@ WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION. -- RUSSELL T. PACK, APRIL 1978 Job cpu time: 0 days 0 hours 4 minutes 27.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 23 12:30:07 2012.