Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/74005/Gau-28814.inp -scrdir=/home/scan-user-1/run/74005/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 28815. 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: EM64L-G09RevC.01 23-Sep-2011 7-Mar-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3986380.cx1b/rwf --------------------------------------- # 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 anti2 frequency ----------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.30384 -2.71256 -0.04725 H -1.17963 -3.76103 -0.30517 H -2.07556 -2.48095 0.68463 C -0.55506 -1.75795 -0.60067 H 0.20796 -2.03969 -1.32907 C -0.65479 -0.28847 -0.29531 H -0.89118 0.26729 -1.21437 H -1.48383 -0.10993 0.4021 C 0.65479 0.28847 0.29531 H 1.48383 0.10993 -0.4021 H 0.89118 -0.26729 1.21437 C 0.55506 1.75795 0.60067 H -0.20796 2.03969 1.32907 C 1.30384 2.71256 0.04725 H 2.07556 2.48095 -0.68463 H 1.17963 3.76103 0.30517 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 -1.303835 -2.712564 -0.047246 2 1 0 -1.179632 -3.761031 -0.305167 3 1 0 -2.075563 -2.480954 0.684627 4 6 0 -0.555058 -1.757948 -0.600672 5 1 0 0.207963 -2.039693 -1.329072 6 6 0 -0.654789 -0.288472 -0.295306 7 1 0 -0.891175 0.267294 -1.214369 8 1 0 -1.483832 -0.109926 0.402103 9 6 0 0.654789 0.288472 0.295306 10 1 0 1.483832 0.109926 -0.402103 11 1 0 0.891175 -0.267294 1.214369 12 6 0 0.555058 1.757948 0.600672 13 1 0 -0.207963 2.039693 1.329072 14 6 0 1.303835 2.712564 0.047246 15 1 0 2.075563 2.480954 -0.684627 16 1 0 1.179632 3.761031 0.305167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086845 0.000000 3 H 1.088506 1.849590 0.000000 4 C 1.333506 2.118905 2.118175 0.000000 5 H 2.093171 2.436556 3.076392 1.091855 0.000000 6 C 2.521709 3.512011 2.790313 1.504179 2.209024 7 H 3.226766 4.139717 3.544267 2.142709 2.558017 8 H 2.647270 3.731399 2.460028 2.141064 3.095664 9 C 3.599968 4.485994 3.908467 2.540540 2.873780 10 H 3.982896 4.699760 4.534637 2.772265 2.666079 11 H 3.519813 4.336292 3.739312 2.758263 3.174471 12 C 4.884748 5.855666 4.989540 3.877771 4.273928 13 H 5.067458 6.104365 4.933507 4.273928 4.886728 14 C 6.020040 6.942567 6.228902 4.884748 5.067458 15 H 6.228902 7.050011 6.612657 4.989540 4.933507 16 H 6.942567 7.906962 7.050011 5.855666 6.104365 6 7 8 9 10 6 C 0.000000 7 H 1.099741 0.000000 8 H 1.097985 1.762532 0.000000 9 C 1.548122 2.160919 2.178033 0.000000 10 H 2.178033 2.514995 3.082550 1.097985 0.000000 11 H 2.160919 3.059628 2.514995 1.099741 1.762532 12 C 2.540540 2.758263 2.772265 1.504179 2.141064 13 H 2.873780 3.174471 2.666079 2.209024 3.095664 14 C 3.599968 3.519813 3.982896 2.521709 2.647270 15 H 3.908467 3.739312 4.534637 2.790313 2.460028 16 H 4.485994 4.336292 4.699760 3.512011 3.731399 11 12 13 14 15 11 H 0.000000 12 C 2.142709 0.000000 13 H 2.558017 1.091855 0.000000 14 C 3.226766 1.333506 2.093171 0.000000 15 H 3.544267 2.118175 3.076392 1.088506 0.000000 16 H 4.139717 2.118905 2.436556 1.086845 1.849590 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 -1.303835 -2.712564 -0.047246 2 1 0 -1.179632 -3.761031 -0.305167 3 1 0 -2.075563 -2.480954 0.684627 4 6 0 -0.555058 -1.757948 -0.600672 5 1 0 0.207963 -2.039693 -1.329072 6 6 0 -0.654789 -0.288472 -0.295306 7 1 0 -0.891175 0.267294 -1.214369 8 1 0 -1.483832 -0.109926 0.402103 9 6 0 0.654789 0.288472 0.295306 10 1 0 1.483832 0.109926 -0.402103 11 1 0 0.891175 -0.267294 1.214369 12 6 0 0.555058 1.757948 0.600672 13 1 0 -0.207963 2.039693 1.329072 14 6 0 1.303835 2.712564 0.047246 15 1 0 2.075563 2.480954 -0.684627 16 1 0 1.179632 3.761031 0.305167 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2811852 1.3346355 1.3142168 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 211.4826761358 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=19759603. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611722616 A.U. after 13 cycles Convg = 0.2460D-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= 6.69D+01 5.05D+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= 6.42D+00 6.04D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 3.98D-01 1.11D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 4.25D-03 7.04D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 1.80D-05 4.85D-04. 20 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 2.81D-08 2.07D-05. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 3.13D-11 6.65D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 4.22D-14 2.90D-08. Inverted reduced A of dimension 161 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 -- -10.18736 -10.18722 -10.18699 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80863 -0.76793 -0.70914 -0.63052 Alpha occ. eigenvalues -- -0.55582 -0.54728 -0.47483 -0.45811 -0.43916 Alpha occ. eigenvalues -- -0.40101 -0.39954 -0.38022 -0.35060 -0.33827 Alpha occ. eigenvalues -- -0.32901 -0.25909 -0.24665 Alpha virt. eigenvalues -- 0.01996 0.02739 0.10997 0.11369 0.12809 Alpha virt. eigenvalues -- 0.14704 0.15084 0.15793 0.18785 0.18829 Alpha virt. eigenvalues -- 0.19133 0.20592 0.24364 0.29687 0.31244 Alpha virt. eigenvalues -- 0.37523 0.37741 0.48793 0.51649 0.53035 Alpha virt. eigenvalues -- 0.53182 0.54842 0.58048 0.60564 0.60756 Alpha virt. eigenvalues -- 0.65084 0.66980 0.67847 0.68781 0.70387 Alpha virt. eigenvalues -- 0.74653 0.76283 0.79370 0.83497 0.84897 Alpha virt. eigenvalues -- 0.86696 0.87551 0.90044 0.90130 0.93153 Alpha virt. eigenvalues -- 0.93339 0.95925 0.96570 0.99384 1.10446 Alpha virt. eigenvalues -- 1.17497 1.18901 1.30469 1.30961 1.33672 Alpha virt. eigenvalues -- 1.37825 1.47367 1.48767 1.60919 1.62168 Alpha virt. eigenvalues -- 1.67723 1.71127 1.75438 1.85550 1.90201 Alpha virt. eigenvalues -- 1.91172 1.94107 1.98924 1.99923 2.01711 Alpha virt. eigenvalues -- 2.08910 2.13622 2.20151 2.23351 2.25386 Alpha virt. eigenvalues -- 2.34886 2.35735 2.41832 2.46359 2.51942 Alpha virt. eigenvalues -- 2.59873 2.61713 2.78467 2.78806 2.85135 Alpha virt. eigenvalues -- 2.93638 4.10562 4.12832 4.18609 4.32150 Alpha virt. eigenvalues -- 4.39382 4.51480 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007095 0.365374 0.368716 0.684993 -0.047493 -0.032350 2 H 0.365374 0.568439 -0.043776 -0.024691 -0.008204 0.004903 3 H 0.368716 -0.043776 0.574889 -0.035265 0.006120 -0.012405 4 C 0.684993 -0.024691 -0.035265 4.770276 0.367107 0.388357 5 H -0.047493 -0.008204 0.006120 0.367107 0.610174 -0.056910 6 C -0.032350 0.004903 -0.012405 0.388357 -0.056910 5.054606 7 H 0.000814 -0.000207 0.000154 -0.032397 -0.001957 0.363119 8 H -0.006767 0.000054 0.007085 -0.037933 0.005400 0.367799 9 C -0.001589 -0.000103 0.000191 -0.041030 -0.002107 0.351907 10 H 0.000083 0.000005 0.000020 -0.002062 0.004042 -0.038429 11 H 0.001647 -0.000051 0.000065 0.000498 -0.000168 -0.043984 12 C -0.000045 0.000002 -0.000008 0.003959 0.000030 -0.041030 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002107 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001589 15 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 7 8 9 10 11 12 1 C 0.000814 -0.006767 -0.001589 0.000083 0.001647 -0.000045 2 H -0.000207 0.000054 -0.000103 0.000005 -0.000051 0.000002 3 H 0.000154 0.007085 0.000191 0.000020 0.000065 -0.000008 4 C -0.032397 -0.037933 -0.041030 -0.002062 0.000498 0.003959 5 H -0.001957 0.005400 -0.002107 0.004042 -0.000168 0.000030 6 C 0.363119 0.367799 0.351907 -0.038429 -0.043984 -0.041030 7 H 0.596246 -0.035515 -0.043984 -0.004589 0.006297 0.000498 8 H -0.035515 0.597669 -0.038429 0.005347 -0.004589 -0.002062 9 C -0.043984 -0.038429 5.054606 0.367799 0.363119 0.388357 10 H -0.004589 0.005347 0.367799 0.597669 -0.035515 -0.037933 11 H 0.006297 -0.004589 0.363119 -0.035515 0.596246 -0.032397 12 C 0.000498 -0.002062 0.388357 -0.037933 -0.032397 4.770276 13 H -0.000168 0.004042 -0.056910 0.005400 -0.001957 0.367107 14 C 0.001647 0.000083 -0.032350 -0.006767 0.000814 0.684993 15 H 0.000065 0.000020 -0.012405 0.007085 0.000154 -0.035265 16 H -0.000051 0.000005 0.004903 0.000054 -0.000207 -0.024691 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 -0.000008 0.000002 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002107 -0.001589 0.000191 -0.000103 7 H -0.000168 0.001647 0.000065 -0.000051 8 H 0.004042 0.000083 0.000020 0.000005 9 C -0.056910 -0.032350 -0.012405 0.004903 10 H 0.005400 -0.006767 0.007085 0.000054 11 H -0.001957 0.000814 0.000154 -0.000207 12 C 0.367107 0.684993 -0.035265 -0.024691 13 H 0.610174 -0.047493 0.006120 -0.008204 14 C -0.047493 5.007095 0.368716 0.365374 15 H 0.006120 0.368716 0.574889 -0.043776 16 H -0.008204 0.365374 -0.043776 0.568439 Mulliken atomic charges: 1 1 C -0.340477 2 H 0.138254 3 H 0.134212 4 C -0.041790 5 H 0.123960 6 C -0.301977 7 H 0.150028 8 H 0.137789 9 C -0.301977 10 H 0.137789 11 H 0.150028 12 C -0.041790 13 H 0.123960 14 C -0.340477 15 H 0.134212 16 H 0.138254 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.068011 4 C 0.082170 6 C -0.014159 9 C -0.014159 12 C 0.082170 14 C -0.068011 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.106882 2 H 0.013837 3 H 0.017962 4 C 0.069969 5 H -0.013645 6 C 0.103758 7 H -0.043827 8 H -0.041172 9 C 0.103758 10 H -0.041172 11 H -0.043827 12 C 0.069969 13 H -0.013645 14 C -0.106882 15 H 0.017962 16 H 0.013837 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.075083 2 H 0.000000 3 H 0.000000 4 C 0.056325 5 H 0.000000 6 C 0.018758 7 H 0.000000 8 H 0.000000 9 C 0.018758 10 H 0.000000 11 H 0.000000 12 C 0.056325 13 H 0.000000 14 C -0.075083 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 926.3456 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= -38.6317 YY= -37.7570 ZZ= -38.3298 XY= -0.4276 XZ= -2.5788 YZ= 0.3150 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3922 YY= 0.4825 ZZ= -0.0903 XY= -0.4276 XZ= -2.5788 YZ= 0.3150 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= -272.7135 YYYY= -849.5844 ZZZZ= -102.6584 XXXY= -189.8996 XXXZ= -26.4059 YYYX= -172.2705 YYYZ= -33.8994 ZZZX= -17.1843 ZZZY= -48.2211 XXYY= -198.2274 XXZZ= -63.2718 YYZZ= -173.8941 XXYZ= -27.1921 YYXZ= -15.6502 ZZXY= -67.7841 N-N= 2.114826761358D+02 E-N=-9.649318536965D+02 KE= 2.322230333456D+02 Symmetry AG KE= 1.176806525317D+02 Symmetry AU KE= 1.145423808139D+02 Exact polarizability: 56.299 18.308 86.637 -13.022 -3.073 46.946 Approx polarizability: 80.317 23.647 108.788 -23.655 -11.590 69.977 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 --- -10.1580 0.0007 0.0007 0.0008 9.7672 18.7940 Low frequencies --- 74.0081 80.9085 123.3428 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 -- 74.0081 80.9085 123.3304 Red. masses -- 2.6495 2.7485 2.4759 Frc consts -- 0.0086 0.0106 0.0222 IR Inten -- 0.0117 0.1219 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.04 0.13 -0.07 0.07 0.16 -0.10 -0.08 -0.10 2 1 0.22 -0.03 0.12 -0.14 0.02 0.33 -0.07 -0.07 -0.15 3 1 0.32 -0.11 0.31 -0.06 0.24 0.12 -0.23 -0.12 -0.23 4 6 -0.07 0.03 -0.08 -0.01 -0.06 0.02 0.04 -0.07 0.12 5 1 -0.21 0.09 -0.25 -0.02 -0.22 0.07 0.16 -0.04 0.24 6 6 -0.11 0.02 -0.06 0.08 -0.01 -0.18 -0.02 -0.07 0.13 7 1 -0.15 0.03 -0.04 0.14 -0.11 -0.25 -0.25 -0.11 0.16 8 1 -0.10 -0.02 -0.03 0.06 0.11 -0.23 0.08 -0.13 0.27 9 6 -0.11 0.02 -0.06 0.08 -0.01 -0.18 0.02 0.07 -0.13 10 1 -0.10 -0.02 -0.03 0.06 0.11 -0.23 -0.08 0.13 -0.27 11 1 -0.15 0.03 -0.04 0.14 -0.11 -0.25 0.25 0.11 -0.16 12 6 -0.07 0.03 -0.08 -0.01 -0.06 0.02 -0.04 0.07 -0.12 13 1 -0.21 0.09 -0.25 -0.02 -0.22 0.07 -0.16 0.04 -0.24 14 6 0.17 -0.04 0.13 -0.07 0.07 0.16 0.10 0.08 0.10 15 1 0.32 -0.11 0.31 -0.06 0.24 0.12 0.23 0.12 0.23 16 1 0.22 -0.03 0.12 -0.14 0.02 0.33 0.07 0.07 0.15 4 5 6 AU AG AG Frequencies -- 222.0131 348.7906 395.9870 Red. masses -- 1.7697 2.4980 1.9823 Frc consts -- 0.0514 0.1790 0.1831 IR Inten -- 0.1580 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.01 0.06 0.15 0.00 -0.02 0.10 0.02 2 1 0.26 -0.04 0.13 0.18 0.13 0.16 -0.32 0.04 0.09 3 1 -0.19 -0.07 -0.25 -0.11 0.20 -0.20 0.12 0.35 0.09 4 6 0.06 0.01 0.09 0.09 0.14 0.05 0.10 -0.07 -0.09 5 1 0.30 0.02 0.33 0.28 0.17 0.24 -0.01 -0.12 -0.18 6 6 -0.12 0.03 -0.07 -0.03 0.08 0.06 0.04 -0.09 0.03 7 1 -0.08 -0.06 -0.13 -0.13 0.16 0.14 -0.15 -0.04 0.11 8 1 -0.16 0.05 -0.13 0.05 0.01 0.18 0.07 -0.30 0.12 9 6 -0.12 0.03 -0.07 0.03 -0.08 -0.06 -0.04 0.09 -0.03 10 1 -0.16 0.05 -0.13 -0.05 -0.01 -0.18 -0.07 0.30 -0.12 11 1 -0.08 -0.06 -0.13 0.13 -0.16 -0.14 0.15 0.04 -0.11 12 6 0.06 0.01 0.09 -0.09 -0.14 -0.05 -0.10 0.07 0.09 13 1 0.30 0.02 0.33 -0.28 -0.17 -0.24 0.01 0.12 0.18 14 6 0.04 -0.03 -0.01 -0.06 -0.15 0.00 0.02 -0.10 -0.02 15 1 -0.19 -0.07 -0.25 0.11 -0.20 0.20 -0.12 -0.35 -0.09 16 1 0.26 -0.04 0.13 -0.18 -0.13 -0.16 0.32 -0.04 -0.09 7 8 9 AU AG AU Frequencies -- 461.7094 625.8959 669.7231 Red. masses -- 1.9609 1.5565 1.4816 Frc consts -- 0.2463 0.3592 0.3915 IR Inten -- 2.9077 0.0000 20.0962 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 -0.01 0.01 0.04 -0.02 0.00 -0.02 0.02 2 1 0.12 -0.03 -0.25 -0.25 0.10 -0.42 0.35 -0.06 0.34 3 1 -0.01 -0.38 0.08 0.21 -0.06 0.22 -0.23 -0.03 -0.22 4 6 -0.09 0.03 0.09 0.07 0.05 0.11 -0.10 0.01 -0.08 5 1 -0.16 0.03 0.01 -0.15 0.12 -0.14 0.12 -0.06 0.16 6 6 0.08 0.08 -0.04 0.04 0.01 0.03 0.06 0.00 0.02 7 1 0.24 -0.03 -0.14 0.13 -0.14 -0.09 0.01 0.18 0.14 8 1 0.05 0.32 -0.14 -0.02 0.14 -0.08 0.15 -0.02 0.14 9 6 0.08 0.08 -0.04 -0.04 -0.01 -0.03 0.06 0.00 0.02 10 1 0.05 0.32 -0.14 0.02 -0.14 0.08 0.15 -0.02 0.14 11 1 0.24 -0.03 -0.14 -0.13 0.14 0.09 0.01 0.18 0.14 12 6 -0.09 0.03 0.09 -0.07 -0.05 -0.11 -0.10 0.01 -0.08 13 1 -0.16 0.03 0.01 0.15 -0.12 0.14 0.12 -0.06 0.16 14 6 -0.01 -0.10 -0.01 -0.01 -0.04 0.02 0.00 -0.02 0.02 15 1 -0.01 -0.38 0.08 -0.21 0.06 -0.22 -0.23 -0.03 -0.22 16 1 0.12 -0.03 -0.25 0.25 -0.10 0.42 0.35 -0.06 0.34 10 11 12 AU AG AU Frequencies -- 789.6783 938.7138 938.8093 Red. masses -- 1.2198 1.3534 2.1217 Frc consts -- 0.4482 0.7026 1.1017 IR Inten -- 4.0876 0.0000 3.2609 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.08 -0.04 0.07 -0.02 -0.11 -0.03 2 1 0.02 -0.02 0.12 -0.44 -0.01 -0.27 -0.28 -0.24 0.35 3 1 0.02 0.10 -0.04 -0.25 0.16 -0.34 0.17 0.27 0.05 4 6 -0.02 0.01 -0.04 -0.01 -0.01 -0.03 0.04 -0.09 -0.03 5 1 0.05 0.08 0.00 0.04 0.07 -0.01 0.06 0.03 -0.06 6 6 -0.02 -0.04 0.07 -0.04 0.02 0.00 -0.01 0.16 0.02 7 1 0.49 -0.04 -0.06 0.01 0.02 -0.01 -0.01 0.19 0.04 8 1 -0.31 0.12 -0.32 -0.03 0.09 -0.01 0.00 0.20 0.03 9 6 -0.02 -0.04 0.07 0.04 -0.02 0.00 -0.01 0.16 0.02 10 1 -0.31 0.12 -0.32 0.03 -0.09 0.01 0.00 0.20 0.03 11 1 0.49 -0.04 -0.06 -0.01 -0.02 0.01 -0.01 0.19 0.04 12 6 -0.02 0.01 -0.04 0.01 0.01 0.03 0.04 -0.09 -0.03 13 1 0.05 0.08 0.00 -0.04 -0.07 0.01 0.06 0.03 -0.06 14 6 0.02 0.01 -0.01 -0.08 0.04 -0.07 -0.02 -0.11 -0.03 15 1 0.02 0.10 -0.04 0.25 -0.16 0.34 0.17 0.27 0.05 16 1 0.02 -0.02 0.12 0.44 0.01 0.27 -0.28 -0.24 0.35 13 14 15 AU AG AG Frequencies -- 940.2359 942.2092 1003.0882 Red. masses -- 1.3684 1.4152 1.8510 Frc consts -- 0.7127 0.7402 1.0973 IR Inten -- 70.0980 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 -0.08 0.01 0.05 0.06 0.03 0.05 0.00 2 1 0.38 -0.01 0.32 0.17 0.17 -0.34 0.19 0.06 0.08 3 1 0.31 -0.09 0.36 -0.24 -0.30 -0.09 -0.14 0.06 -0.19 4 6 0.02 0.01 0.03 -0.03 0.03 -0.01 -0.05 0.05 -0.01 5 1 -0.02 0.00 -0.01 -0.06 -0.22 0.05 -0.10 0.21 -0.11 6 6 0.00 -0.02 0.00 0.09 -0.04 -0.03 -0.04 -0.16 0.06 7 1 -0.01 -0.04 -0.01 -0.06 0.06 0.07 0.12 -0.45 -0.16 8 1 0.00 -0.03 0.00 0.10 -0.26 0.04 -0.16 0.05 -0.14 9 6 0.00 -0.02 0.00 -0.09 0.04 0.03 0.04 0.16 -0.06 10 1 0.00 -0.03 0.00 -0.10 0.26 -0.04 0.16 -0.05 0.14 11 1 -0.01 -0.04 -0.01 0.06 -0.06 -0.07 -0.12 0.45 0.16 12 6 0.02 0.01 0.03 0.03 -0.03 0.01 0.05 -0.05 0.01 13 1 -0.02 0.00 -0.01 0.06 0.22 -0.05 0.10 -0.21 0.11 14 6 -0.08 0.03 -0.08 -0.01 -0.05 -0.06 -0.03 -0.05 0.00 15 1 0.31 -0.09 0.36 0.24 0.30 0.09 0.14 -0.06 0.19 16 1 0.38 -0.01 0.32 -0.17 -0.17 0.34 -0.19 -0.06 -0.08 16 17 18 AG AU AG Frequencies -- 1034.0412 1036.0739 1043.0259 Red. masses -- 2.5491 1.0885 1.3077 Frc consts -- 1.6059 0.6884 0.8382 IR Inten -- 0.0000 19.8253 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 2 1 0.06 -0.09 0.25 0.12 -0.04 0.21 -0.13 0.02 -0.13 3 1 -0.13 0.11 -0.20 -0.20 0.10 -0.26 0.21 0.00 0.21 4 6 -0.02 -0.01 -0.02 0.03 0.01 0.05 -0.07 0.02 -0.06 5 1 -0.13 0.04 -0.16 -0.35 0.14 -0.40 0.40 -0.01 0.43 6 6 0.22 0.05 0.13 0.00 -0.01 0.00 0.04 -0.03 0.05 7 1 0.32 0.02 0.08 -0.02 -0.11 -0.05 0.09 -0.08 0.00 8 1 0.24 0.27 0.09 0.05 0.06 0.04 -0.01 0.06 -0.04 9 6 -0.22 -0.05 -0.13 0.00 -0.01 0.00 -0.04 0.03 -0.05 10 1 -0.24 -0.27 -0.09 0.05 0.06 0.04 0.01 -0.06 0.04 11 1 -0.32 -0.02 -0.08 -0.02 -0.11 -0.05 -0.09 0.08 0.00 12 6 0.02 0.01 0.02 0.03 0.01 0.05 0.07 -0.02 0.06 13 1 0.13 -0.04 0.16 -0.35 0.14 -0.40 -0.40 0.01 -0.43 14 6 -0.01 0.03 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 15 1 0.13 -0.11 0.20 -0.20 0.10 -0.26 -0.21 0.00 -0.21 16 1 -0.06 0.09 -0.25 0.12 -0.04 0.21 0.13 -0.02 0.13 19 20 21 AU AG AU Frequencies -- 1069.0137 1203.5015 1251.7318 Red. masses -- 1.3459 2.0965 1.4125 Frc consts -- 0.9062 1.7891 1.3039 IR Inten -- 9.6245 0.0000 0.7608 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.03 0.06 0.03 -0.01 0.04 0.02 2 1 -0.18 -0.07 0.10 0.20 0.13 -0.16 0.15 0.09 -0.08 3 1 0.15 0.25 0.01 -0.10 -0.25 0.05 -0.06 -0.13 0.02 4 6 -0.07 0.05 0.02 0.08 -0.10 -0.08 0.03 -0.07 -0.07 5 1 0.17 0.34 0.15 0.01 -0.32 -0.06 0.07 -0.10 -0.02 6 6 0.01 -0.07 -0.01 -0.09 0.05 0.11 -0.02 0.03 0.06 7 1 -0.11 -0.27 -0.10 0.20 -0.01 0.00 -0.14 -0.39 -0.16 8 1 0.19 0.20 0.12 -0.16 0.35 -0.06 0.09 0.44 0.10 9 6 0.01 -0.07 -0.01 0.09 -0.05 -0.11 -0.02 0.03 0.06 10 1 0.19 0.20 0.12 0.16 -0.35 0.06 0.09 0.44 0.10 11 1 -0.11 -0.27 -0.10 -0.20 0.01 0.00 -0.14 -0.39 -0.16 12 6 -0.07 0.05 0.02 -0.08 0.10 0.08 0.03 -0.07 -0.07 13 1 0.17 0.34 0.15 -0.01 0.32 0.06 0.07 -0.10 -0.02 14 6 0.03 -0.02 -0.03 0.03 -0.06 -0.03 -0.01 0.04 0.02 15 1 0.15 0.25 0.01 0.10 0.25 -0.05 -0.06 -0.13 0.02 16 1 -0.18 -0.07 0.10 -0.20 -0.13 0.16 0.15 0.09 -0.08 22 23 24 AU AG AG Frequencies -- 1290.4142 1324.7388 1339.5323 Red. masses -- 1.2781 1.1064 1.2582 Frc consts -- 1.2540 1.1440 1.3302 IR Inten -- 6.3513 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.02 -0.03 -0.02 0.02 -0.05 0.00 0.05 2 1 -0.03 -0.05 0.09 -0.06 -0.03 0.04 0.02 0.02 -0.02 3 1 0.01 0.06 -0.04 -0.06 -0.13 0.04 -0.10 -0.23 0.07 4 6 -0.04 0.03 -0.01 0.02 0.01 0.00 0.04 -0.03 -0.04 5 1 -0.05 -0.18 0.05 0.06 0.26 -0.05 0.20 0.51 -0.09 6 6 0.06 0.06 0.04 -0.01 -0.03 0.04 0.02 0.00 -0.04 7 1 -0.23 -0.39 -0.16 0.31 0.32 0.17 -0.15 -0.11 -0.07 8 1 -0.21 -0.35 -0.18 -0.24 -0.28 -0.17 0.19 0.16 0.12 9 6 0.06 0.06 0.04 0.01 0.03 -0.04 -0.02 0.00 0.04 10 1 -0.21 -0.35 -0.18 0.24 0.28 0.17 -0.19 -0.16 -0.12 11 1 -0.23 -0.39 -0.16 -0.31 -0.32 -0.17 0.15 0.11 0.07 12 6 -0.04 0.03 -0.01 -0.02 -0.01 0.00 -0.04 0.03 0.04 13 1 -0.05 -0.18 0.05 -0.06 -0.26 0.05 -0.20 -0.51 0.09 14 6 0.02 -0.02 -0.02 0.03 0.02 -0.02 0.05 0.00 -0.05 15 1 0.01 0.06 -0.04 0.06 0.13 -0.04 0.10 0.23 -0.07 16 1 -0.03 -0.05 0.09 0.06 0.03 -0.04 -0.02 -0.02 0.02 25 26 27 AU AG AG Frequencies -- 1343.5027 1385.2578 1474.3348 Red. masses -- 1.2415 1.4084 1.1817 Frc consts -- 1.3203 1.5923 1.5133 IR Inten -- 1.3953 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.05 -0.01 -0.01 0.01 -0.02 -0.01 0.02 2 1 -0.04 -0.02 0.05 -0.08 -0.05 0.10 0.34 0.12 -0.29 3 1 -0.13 -0.28 0.07 -0.06 -0.13 0.00 0.08 0.40 -0.03 4 6 0.04 -0.01 -0.04 0.01 0.01 -0.02 -0.03 -0.07 0.02 5 1 0.19 0.54 -0.10 0.01 0.00 -0.02 0.03 0.18 -0.02 6 6 0.03 0.02 0.00 0.04 0.11 0.05 0.03 0.02 0.01 7 1 -0.04 -0.06 -0.03 -0.26 -0.35 -0.15 -0.15 0.07 0.07 8 1 -0.06 -0.18 -0.07 -0.27 -0.33 -0.21 -0.13 -0.02 -0.16 9 6 0.03 0.02 0.00 -0.04 -0.11 -0.05 -0.03 -0.02 -0.01 10 1 -0.06 -0.18 -0.07 0.27 0.33 0.21 0.13 0.02 0.16 11 1 -0.04 -0.06 -0.03 0.26 0.35 0.15 0.15 -0.07 -0.07 12 6 0.04 -0.01 -0.04 -0.01 -0.01 0.02 0.03 0.07 -0.02 13 1 0.19 0.54 -0.10 -0.01 0.00 0.02 -0.03 -0.18 0.02 14 6 -0.06 -0.01 0.05 0.01 0.01 -0.01 0.02 0.01 -0.02 15 1 -0.13 -0.28 0.07 0.06 0.13 0.00 -0.08 -0.40 0.03 16 1 -0.04 -0.02 0.05 0.08 0.05 -0.10 -0.34 -0.12 0.29 28 29 30 AU AG AU Frequencies -- 1476.8119 1508.8754 1523.5398 Red. masses -- 1.1827 1.1097 1.1070 Frc consts -- 1.5198 1.4885 1.5140 IR Inten -- 1.4919 0.0000 5.6415 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 0.01 0.01 -0.01 -0.01 -0.01 0.00 2 1 -0.36 -0.13 0.30 -0.10 -0.04 0.09 0.06 0.02 -0.06 3 1 -0.08 -0.41 0.02 -0.03 -0.12 0.00 0.02 0.08 0.00 4 6 0.03 0.07 -0.02 0.01 0.02 0.00 -0.01 -0.01 0.00 5 1 -0.04 -0.20 0.02 -0.02 -0.04 -0.01 0.02 0.01 0.01 6 6 -0.02 -0.02 0.00 0.04 -0.05 0.00 -0.05 0.05 -0.01 7 1 0.10 -0.05 -0.05 -0.39 0.17 0.22 0.40 -0.16 -0.23 8 1 0.08 0.04 0.10 -0.16 0.32 -0.31 0.19 -0.30 0.34 9 6 -0.02 -0.02 0.00 -0.04 0.05 0.00 -0.05 0.05 -0.01 10 1 0.08 0.04 0.10 0.16 -0.32 0.31 0.19 -0.30 0.34 11 1 0.10 -0.05 -0.05 0.39 -0.17 -0.22 0.40 -0.16 -0.23 12 6 0.03 0.07 -0.02 -0.01 -0.02 0.00 -0.01 -0.01 0.00 13 1 -0.04 -0.20 0.02 0.02 0.04 0.01 0.02 0.01 0.01 14 6 0.02 0.01 -0.02 -0.01 -0.01 0.01 -0.01 -0.01 0.00 15 1 -0.08 -0.41 0.02 0.03 0.12 0.00 0.02 0.08 0.00 16 1 -0.36 -0.13 0.30 0.10 0.04 -0.09 0.06 0.02 -0.06 31 32 33 AG AU AG Frequencies -- 1731.5570 1734.7241 3022.0094 Red. masses -- 4.4385 4.4910 1.0616 Frc consts -- 7.8408 7.9626 5.7121 IR Inten -- 0.0000 18.1848 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.19 -0.10 -0.14 -0.19 0.10 0.00 0.00 0.00 2 1 -0.22 0.10 0.21 0.22 -0.10 -0.21 0.00 0.00 0.00 3 1 0.04 -0.35 -0.08 -0.04 0.35 0.08 -0.01 0.00 0.01 4 6 -0.14 -0.24 0.10 0.14 0.24 -0.10 0.00 0.00 0.00 5 1 -0.03 0.28 0.06 0.02 -0.29 -0.06 0.01 0.00 -0.01 6 6 0.01 0.03 -0.01 -0.02 -0.05 0.01 -0.03 0.03 -0.03 7 1 0.03 0.10 0.03 0.00 -0.07 -0.02 0.12 -0.31 0.53 8 1 -0.02 -0.11 0.00 0.03 0.13 0.02 0.24 -0.05 -0.22 9 6 -0.01 -0.03 0.01 -0.02 -0.05 0.01 0.03 -0.03 0.03 10 1 0.02 0.11 0.00 0.03 0.13 0.02 -0.24 0.05 0.22 11 1 -0.03 -0.10 -0.03 0.00 -0.07 -0.02 -0.12 0.31 -0.53 12 6 0.14 0.24 -0.10 0.14 0.24 -0.10 0.00 0.00 0.00 13 1 0.03 -0.28 -0.06 0.02 -0.29 -0.06 -0.01 0.00 0.01 14 6 -0.14 -0.19 0.10 -0.14 -0.19 0.10 0.00 0.00 0.00 15 1 -0.04 0.35 0.08 -0.04 0.35 0.08 0.01 0.00 -0.01 16 1 0.22 -0.10 -0.21 0.22 -0.10 -0.21 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3031.4208 3059.7387 3079.8194 Red. masses -- 1.0611 1.0987 1.1028 Frc consts -- 5.7450 6.0603 6.1631 IR Inten -- 53.5131 0.0000 36.0332 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 0.00 0.00 0.00 -0.01 0.00 3 1 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 5 1 -0.01 0.00 0.01 0.04 -0.01 -0.04 -0.08 0.03 0.08 6 6 -0.03 0.03 -0.02 0.03 0.00 -0.05 -0.03 -0.01 0.06 7 1 0.12 -0.29 0.50 0.07 -0.17 0.26 -0.09 0.19 -0.31 8 1 0.29 -0.06 -0.25 -0.47 0.10 0.40 0.44 -0.09 -0.37 9 6 -0.03 0.03 -0.02 -0.03 0.00 0.05 -0.03 -0.01 0.06 10 1 0.29 -0.06 -0.25 0.47 -0.10 -0.40 0.44 -0.09 -0.37 11 1 0.12 -0.29 0.50 -0.07 0.17 -0.26 -0.09 0.19 -0.31 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 -0.01 0.00 0.01 -0.04 0.01 0.04 -0.08 0.03 0.08 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 0.01 0.01 16 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 37 38 39 AG AU AU Frequencies -- 3136.0642 3137.1313 3155.7179 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2779 6.2821 6.2560 IR Inten -- 0.0000 55.9266 14.7633 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.03 -0.03 0.02 2 1 0.02 -0.16 -0.04 -0.02 0.16 0.04 -0.05 0.39 0.10 3 1 -0.07 0.02 0.06 0.06 -0.02 -0.06 0.39 -0.12 -0.37 4 6 0.04 -0.01 -0.04 -0.04 0.01 0.04 0.01 0.00 -0.01 5 1 -0.47 0.18 0.45 0.47 -0.17 -0.45 -0.11 0.04 0.11 6 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 7 1 0.01 -0.02 0.03 -0.01 0.03 -0.04 0.00 -0.01 0.01 8 1 -0.03 0.01 0.03 0.08 -0.02 -0.06 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 10 1 0.03 -0.01 -0.03 0.08 -0.02 -0.06 0.00 0.00 0.00 11 1 -0.01 0.02 -0.03 -0.01 0.03 -0.04 0.00 -0.01 0.01 12 6 -0.04 0.01 0.04 -0.04 0.01 0.04 0.01 0.00 -0.01 13 1 0.47 -0.18 -0.45 0.47 -0.17 -0.45 -0.11 0.04 0.11 14 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.03 -0.03 0.02 15 1 0.07 -0.02 -0.06 0.06 -0.02 -0.06 0.39 -0.12 -0.37 16 1 -0.02 0.16 0.04 -0.02 0.16 0.04 -0.05 0.39 0.10 40 41 42 AG AG AU Frequencies -- 3155.9794 3234.0422 3234.0708 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2587 6.8741 6.8744 IR Inten -- 0.0000 0.0000 45.4996 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.02 0.03 -0.05 -0.03 -0.03 0.05 0.03 2 1 0.05 -0.39 -0.10 -0.06 0.54 0.13 0.06 -0.53 -0.13 3 1 -0.39 0.12 0.37 -0.30 0.09 0.29 0.30 -0.09 -0.29 4 6 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 5 1 0.12 -0.04 -0.11 -0.05 0.02 0.05 0.05 -0.02 -0.05 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 11 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 13 1 -0.12 0.04 0.11 0.05 -0.02 -0.05 0.05 -0.02 -0.05 14 6 -0.03 -0.03 0.02 -0.03 0.05 0.03 -0.03 0.05 0.03 15 1 0.39 -0.12 -0.37 0.30 -0.09 -0.29 0.30 -0.09 -0.29 16 1 -0.05 0.39 0.10 0.06 -0.54 -0.13 0.06 -0.53 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 110.848271352.235331373.24471 X 0.41353 0.72192 0.55481 Y 0.90458 -0.25648 -0.34051 Z 0.10352 -0.64268 0.75910 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78137 0.06405 0.06307 Rotational constants (GHZ): 16.28119 1.33464 1.31422 Zero-point vibrational energy 374262.3 (Joules/Mol) 89.45084 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.48 116.41 177.44 319.43 501.83 (Kelvin) 569.74 664.30 900.52 963.58 1136.17 1350.60 1350.74 1352.79 1355.63 1443.22 1487.75 1490.68 1500.68 1538.07 1731.57 1800.96 1856.62 1906.00 1927.29 1933.00 1993.07 2121.24 2124.80 2170.93 2192.03 2491.32 2495.88 4347.99 4361.53 4402.28 4431.17 4512.09 4513.63 4540.37 4540.74 4653.06 4653.10 Zero-point correction= 0.142549 (Hartree/Particle) Thermal correction to Energy= 0.149888 Thermal correction to Enthalpy= 0.150832 Thermal correction to Gibbs Free Energy= 0.110987 Sum of electronic and zero-point Energies= -234.469174 Sum of electronic and thermal Energies= -234.461835 Sum of electronic and thermal Enthalpies= -234.460890 Sum of electronic and thermal Free Energies= -234.500736 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.056 25.443 83.862 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.279 19.481 17.909 Vibration 1 0.599 1.966 4.044 Vibration 2 0.600 1.962 3.869 Vibration 3 0.610 1.930 3.048 Vibration 4 0.648 1.808 1.943 Vibration 5 0.726 1.578 1.172 Vibration 6 0.763 1.479 0.978 Vibration 7 0.819 1.335 0.761 Q Log10(Q) Ln(Q) Total Bot 0.890720D-51 -51.050259 -117.547564 Total V=0 0.329293D+15 14.517582 33.427969 Vib (Bot) 0.187643D-63 -63.726667 -146.736073 Vib (Bot) 1 0.278520D+01 0.444857 1.024321 Vib (Bot) 2 0.254503D+01 0.405693 0.934142 Vib (Bot) 3 0.165570D+01 0.218981 0.504222 Vib (Bot) 4 0.890201D+00 -0.050512 -0.116308 Vib (Bot) 5 0.529384D+00 -0.276229 -0.636041 Vib (Bot) 6 0.451425D+00 -0.345415 -0.795347 Vib (Bot) 7 0.367867D+00 -0.434310 -1.000035 Vib (V=0) 0.693704D+02 1.841174 4.239460 Vib (V=0) 1 0.332973D+01 0.522409 1.202890 Vib (V=0) 2 0.309368D+01 0.490475 1.129361 Vib (V=0) 3 0.222955D+01 0.348217 0.801799 Vib (V=0) 4 0.152101D+01 0.182132 0.419373 Vib (V=0) 5 0.122818D+01 0.089262 0.205534 Vib (V=0) 6 0.117364D+01 0.069533 0.160106 Vib (V=0) 7 0.112075D+01 0.049507 0.113995 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162409D+06 5.210611 11.997875 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019172 0.000004299 -0.000002289 2 1 -0.000009912 -0.000003665 0.000001107 3 1 -0.000009170 0.000002010 -0.000003847 4 6 0.000007421 -0.000022200 0.000021917 5 1 0.000001813 0.000007201 -0.000005161 6 6 -0.000020248 0.000021966 -0.000013253 7 1 0.000007026 0.000004323 -0.000000690 8 1 0.000004744 -0.000003988 -0.000003624 9 6 0.000020248 -0.000021966 0.000013253 10 1 -0.000004744 0.000003988 0.000003624 11 1 -0.000007026 -0.000004323 0.000000690 12 6 -0.000007421 0.000022200 -0.000021917 13 1 -0.000001813 -0.000007201 0.000005161 14 6 -0.000019172 -0.000004299 0.000002289 15 1 0.000009170 -0.000002010 0.000003847 16 1 0.000009912 0.000003665 -0.000001107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022200 RMS 0.000011003 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 --- 0.00052 0.00070 0.00140 0.00358 0.01126 Eigenvalues --- 0.01257 0.01450 0.02851 0.02996 0.03464 Eigenvalues --- 0.04594 0.04845 0.06026 0.06199 0.06676 Eigenvalues --- 0.07629 0.08232 0.08788 0.08871 0.11718 Eigenvalues --- 0.13028 0.14217 0.15229 0.17123 0.17255 Eigenvalues --- 0.20252 0.21384 0.24096 0.30982 0.43256 Eigenvalues --- 0.51042 0.58331 0.58613 0.69836 0.74479 Eigenvalues --- 0.81639 0.82352 0.84116 0.95211 0.96777 Eigenvalues --- 1.48180 1.48202 Angle between quadratic step and forces= 64.16 degrees. ClnCor: largest displacement from symmetrization is 1.81D-11 for atom 15. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 0.000000 0.000003 0.000002 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.46389 0.00002 0.00000 0.00014 0.00018 -2.46372 Y1 -5.12600 0.00000 0.00000 0.00004 0.00002 -5.12598 Z1 -0.08928 0.00000 0.00000 0.00008 0.00009 -0.08919 X2 -2.22918 -0.00001 0.00000 -0.00015 -0.00011 -2.22929 Y2 -7.10732 0.00000 0.00000 0.00000 -0.00002 -7.10734 Z2 -0.57668 0.00000 0.00000 0.00008 0.00009 -0.57660 X3 -3.92225 -0.00001 0.00000 0.00006 0.00010 -3.92215 Y3 -4.68832 0.00000 0.00000 0.00016 0.00013 -4.68819 Z3 1.29376 0.00000 0.00000 -0.00001 0.00000 1.29376 X4 -1.04891 0.00001 0.00000 0.00008 0.00010 -1.04881 Y4 -3.32204 -0.00002 0.00000 0.00002 0.00001 -3.32203 Z4 -1.13511 0.00002 0.00000 0.00001 0.00001 -1.13510 X5 0.39299 0.00000 0.00000 -0.00005 -0.00003 0.39296 Y5 -3.85446 0.00001 0.00000 0.00019 0.00020 -3.85426 Z5 -2.51158 -0.00001 0.00000 -0.00021 -0.00021 -2.51179 X6 -1.23737 -0.00002 0.00000 -0.00002 -0.00002 -1.23739 Y6 -0.54513 0.00002 0.00000 0.00007 0.00007 -0.54507 Z6 -0.55805 -0.00001 0.00000 -0.00007 -0.00007 -0.55811 X7 -1.68408 0.00001 0.00000 0.00014 0.00013 -1.68394 Y7 0.50511 0.00000 0.00000 0.00015 0.00014 0.50525 Z7 -2.29482 0.00000 0.00000 -0.00005 -0.00005 -2.29487 X8 -2.80404 0.00000 0.00000 -0.00001 0.00000 -2.80404 Y8 -0.20773 0.00000 0.00000 0.00002 0.00000 -0.20773 Z8 0.75986 0.00000 0.00000 -0.00007 -0.00006 0.75980 X9 1.23737 0.00002 0.00000 0.00002 0.00002 1.23739 Y9 0.54513 -0.00002 0.00000 -0.00007 -0.00007 0.54507 Z9 0.55805 0.00001 0.00000 0.00007 0.00007 0.55811 X10 2.80404 0.00000 0.00000 0.00001 0.00000 2.80404 Y10 0.20773 0.00000 0.00000 -0.00002 0.00000 0.20773 Z10 -0.75986 0.00000 0.00000 0.00007 0.00006 -0.75980 X11 1.68408 -0.00001 0.00000 -0.00014 -0.00013 1.68394 Y11 -0.50511 0.00000 0.00000 -0.00015 -0.00014 -0.50525 Z11 2.29482 0.00000 0.00000 0.00005 0.00005 2.29487 X12 1.04891 -0.00001 0.00000 -0.00008 -0.00010 1.04881 Y12 3.32204 0.00002 0.00000 -0.00002 -0.00001 3.32203 Z12 1.13511 -0.00002 0.00000 -0.00001 -0.00001 1.13510 X13 -0.39299 0.00000 0.00000 0.00005 0.00003 -0.39296 Y13 3.85446 -0.00001 0.00000 -0.00019 -0.00020 3.85426 Z13 2.51158 0.00001 0.00000 0.00021 0.00021 2.51179 X14 2.46389 -0.00002 0.00000 -0.00014 -0.00018 2.46372 Y14 5.12600 0.00000 0.00000 -0.00004 -0.00002 5.12598 Z14 0.08928 0.00000 0.00000 -0.00008 -0.00009 0.08919 X15 3.92225 0.00001 0.00000 -0.00006 -0.00010 3.92215 Y15 4.68832 0.00000 0.00000 -0.00016 -0.00013 4.68819 Z15 -1.29376 0.00000 0.00000 0.00001 0.00000 -1.29376 X16 2.22918 0.00001 0.00000 0.00015 0.00011 2.22929 Y16 7.10732 0.00000 0.00000 0.00000 0.00002 7.10734 Z16 0.57668 0.00000 0.00000 -0.00008 -0.00009 0.57660 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000209 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-1.124101D-08 Optimization completed. -- Stationary point found. 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minutes 27.7 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 7 18:50:39 2013.