Entering Link 1 = C:\G09W\l1.exe PID= 1060. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.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: IA32W-G09RevB.01 12-Aug-2010 07-Nov-2011 ****************************************** %mem=250MB %chk=\\icfs7.cc.ic.ac.uk\yy2809\yr 3 computational\mod3\tutorial\cope_react_anti 2_firstfreq.chk --------------------------------- # freq hf/3-21g 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=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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; --------------- cope_anti2_freq --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.96007 -0.05247 -0.20983 H -3.00362 -0.97897 -0.75256 H -3.86428 0.52524 -0.18148 C -1.85966 0.34936 0.39003 H -1.85471 1.28418 0.92469 C -0.54928 -0.39866 0.377 H -0.68012 -1.36666 -0.09479 H -0.20997 -0.56995 1.39384 C 0.54928 0.39866 -0.377 H 0.68012 1.36666 0.09479 H 0.20997 0.56995 -1.39384 C 1.85966 -0.34936 -0.39003 H 1.85471 -1.28418 -0.92469 C 2.96007 0.05247 0.20983 H 3.00362 0.97897 0.75256 H 3.86428 -0.52524 0.18148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.960068 -0.052467 -0.209833 2 1 0 -3.003623 -0.978974 -0.752560 3 1 0 -3.864276 0.525242 -0.181480 4 6 0 -1.859660 0.349363 0.390031 5 1 0 -1.854705 1.284180 0.924689 6 6 0 -0.549276 -0.398659 0.376996 7 1 0 -0.680119 -1.366661 -0.094785 8 1 0 -0.209966 -0.569945 1.393838 9 6 0 0.549276 0.398659 -0.376996 10 1 0 0.680119 1.366661 0.094785 11 1 0 0.209966 0.569945 -1.393838 12 6 0 1.859660 -0.349363 -0.390031 13 1 0 1.854705 -1.284180 -0.924689 14 6 0 2.960068 0.052467 0.209833 15 1 0 3.003623 0.978974 0.752560 16 1 0 3.864276 -0.525242 0.181480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074646 0.000000 3 H 1.073380 1.824698 0.000000 4 C 1.316131 2.092521 2.091900 0.000000 5 H 2.072581 3.042210 2.416190 1.076925 0.000000 6 C 2.505222 2.763418 3.486361 1.508911 2.199104 7 H 2.634105 2.445739 3.704817 2.138014 3.073424 8 H 3.225307 3.546667 4.127353 2.138749 2.522508 9 C 3.542168 3.829101 4.419694 2.528583 2.873614 10 H 3.918887 4.448590 4.629885 2.751825 2.668497 11 H 3.440695 3.624575 4.251030 2.741204 3.185681 12 C 4.832225 4.917251 5.794124 3.863943 4.265379 13 H 5.020974 4.870948 6.044263 4.265379 4.876104 14 C 5.935920 6.128269 6.851884 4.832225 5.020974 15 H 6.128269 6.495071 6.945959 4.917251 4.870948 16 H 6.851884 6.945959 7.808058 5.794124 6.044263 6 7 8 9 10 6 C 0.000000 7 H 1.084770 0.000000 8 H 1.085559 1.752655 0.000000 9 C 1.552751 2.169657 2.156501 0.000000 10 H 2.169657 3.058960 2.496043 1.084770 0.000000 11 H 2.156501 2.496043 3.040860 1.085559 1.752655 12 C 2.528583 2.751825 2.741204 1.508911 2.138014 13 H 2.873614 2.668497 3.185681 2.199104 3.073424 14 C 3.542168 3.918887 3.440695 2.505222 2.634105 15 H 3.829101 4.448590 3.624575 2.763418 2.445739 16 H 4.419694 4.629885 4.251030 3.486361 3.704817 11 12 13 14 15 11 H 0.000000 12 C 2.138749 0.000000 13 H 2.522508 1.076925 0.000000 14 C 3.225307 1.316131 2.072581 0.000000 15 H 3.546667 2.092521 3.042210 1.074646 0.000000 16 H 4.127353 2.091900 2.416190 1.073380 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.960068 -0.052467 -0.209833 2 1 0 -3.003623 -0.978974 -0.752560 3 1 0 -3.864276 0.525242 -0.181480 4 6 0 -1.859660 0.349363 0.390031 5 1 0 -1.854705 1.284180 0.924689 6 6 0 -0.549276 -0.398659 0.376996 7 1 0 -0.680119 -1.366661 -0.094785 8 1 0 -0.209966 -0.569945 1.393838 9 6 0 0.549276 0.398659 -0.376996 10 1 0 0.680119 1.366661 0.094785 11 1 0 0.209966 0.569945 -1.393838 12 6 0 1.859660 -0.349363 -0.390031 13 1 0 1.854705 -1.284180 -0.924689 14 6 0 2.960068 0.052467 0.209833 15 1 0 3.003623 0.978974 0.752560 16 1 0 3.864276 -0.525242 0.181480 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053267 1.3639168 1.3466843 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0977027628 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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 (AU) (AG) (AU) (AG) (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) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (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=4687257. SCF Done: E(RHF) = -231.692535279 A.U. after 11 cycles Convg = 0.4053D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652268. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.12D+01 2.76D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 9.91D-01 2.25D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.66D-01 1.44D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 3.72D-03 1.14D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.33D-05 1.45D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 5.23D-07 1.34D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.85D-09 1.36D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 2.31D-11 1.23D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.47D-13 1.23D-07. Inverted reduced A of dimension 27 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4652460. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.84D-02 5.02D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 1.86D-03 1.03D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 2.85D-05 2.16D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 4.35D-07 1.22D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 2.23D-09 9.72D-06. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 1.98D-11 1.08D-06. 17 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 1.34D-13 7.47D-08. 1 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 7.14D-16 4.02D-09. Inverted reduced A of dimension 162 with in-core refinement. Isotropic polarizability for W= 0.000000 57.78 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17276 -11.17255 -11.16817 -11.16796 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09911 -1.05403 -0.97644 -0.86629 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52799 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35298 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33427 0.34211 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43789 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85537 0.90360 0.92874 Alpha virt. eigenvalues -- 0.94064 0.98691 0.99996 1.01564 1.01846 Alpha virt. eigenvalues -- 1.09459 1.10512 1.11894 1.12370 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21504 1.27300 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39495 1.39600 1.42240 Alpha virt. eigenvalues -- 1.43029 1.46180 1.62115 1.66277 1.72142 Alpha virt. eigenvalues -- 1.76263 1.81102 1.98571 2.16367 2.22785 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195556 0.399805 0.396010 0.544571 -0.040980 -0.080102 2 H 0.399805 0.469532 -0.021668 -0.054808 0.002310 -0.001951 3 H 0.396010 -0.021668 0.466150 -0.051141 -0.002115 0.002628 4 C 0.544571 -0.054808 -0.051141 5.268854 0.398238 0.273842 5 H -0.040980 0.002310 -0.002115 0.398238 0.459301 -0.040147 6 C -0.080102 -0.001951 0.002628 0.273842 -0.040147 5.462989 7 H 0.001785 0.002263 0.000055 -0.049644 0.002211 0.391661 8 H 0.000950 0.000058 -0.000059 -0.045509 -0.000553 0.382656 9 C 0.000763 0.000056 -0.000070 -0.082181 -0.000137 0.234554 10 H 0.000182 0.000003 0.000000 -0.000107 0.001403 -0.043497 11 H 0.000918 0.000062 -0.000010 0.000959 0.000209 -0.049134 12 C -0.000055 -0.000001 0.000001 0.004460 -0.000032 -0.082181 13 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000137 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000763 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.001785 0.000950 0.000763 0.000182 0.000918 -0.000055 2 H 0.002263 0.000058 0.000056 0.000003 0.000062 -0.000001 3 H 0.000055 -0.000059 -0.000070 0.000000 -0.000010 0.000001 4 C -0.049644 -0.045509 -0.082181 -0.000107 0.000959 0.004460 5 H 0.002211 -0.000553 -0.000137 0.001403 0.000209 -0.000032 6 C 0.391661 0.382656 0.234554 -0.043497 -0.049134 -0.082181 7 H 0.499274 -0.022574 -0.043497 0.002813 -0.001045 -0.000107 8 H -0.022574 0.500984 -0.049134 -0.001045 0.003368 0.000959 9 C -0.043497 -0.049134 5.462989 0.391661 0.382656 0.273842 10 H 0.002813 -0.001045 0.391661 0.499274 -0.022574 -0.049644 11 H -0.001045 0.003368 0.382656 -0.022574 0.500984 -0.045509 12 C -0.000107 0.000959 0.273842 -0.049644 -0.045509 5.268854 13 H 0.001403 0.000209 -0.040147 0.002211 -0.000553 0.398238 14 C 0.000182 0.000918 -0.080102 0.001785 0.000950 0.544571 15 H 0.000003 0.000062 -0.001951 0.002263 0.000058 -0.054808 16 H 0.000000 -0.000010 0.002628 0.000055 -0.000059 -0.051141 13 14 15 16 1 C 0.000002 0.000000 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 -0.000032 -0.000055 -0.000001 0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000137 0.000763 0.000056 -0.000070 7 H 0.001403 0.000182 0.000003 0.000000 8 H 0.000209 0.000918 0.000062 -0.000010 9 C -0.040147 -0.080102 -0.001951 0.002628 10 H 0.002211 0.001785 0.002263 0.000055 11 H -0.000553 0.000950 0.000058 -0.000059 12 C 0.398238 0.544571 -0.054808 -0.051141 13 H 0.459301 -0.040980 0.002310 -0.002115 14 C -0.040980 5.195556 0.399805 0.396010 15 H 0.002310 0.399805 0.469532 -0.021668 16 H -0.002115 0.396010 -0.021668 0.466150 Mulliken atomic charges: 1 1 C -0.419406 2 H 0.204339 3 H 0.210218 4 C -0.207448 5 H 0.220290 6 C -0.451931 7 H 0.215216 8 H 0.228721 9 C -0.451931 10 H 0.215216 11 H 0.228721 12 C -0.207448 13 H 0.220290 14 C -0.419406 15 H 0.204339 16 H 0.210218 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004848 4 C 0.012842 6 C -0.007994 9 C -0.007994 12 C 0.012842 14 C -0.004848 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.143438 2 H 0.036942 3 H 0.029274 4 C 0.024144 5 H 0.011292 6 C 0.081290 7 H -0.020739 8 H -0.018766 9 C 0.081290 10 H -0.020739 11 H -0.018766 12 C 0.024144 13 H 0.011292 14 C -0.143438 15 H 0.036942 16 H 0.029274 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.077221 2 H 0.000000 3 H 0.000000 4 C 0.035437 5 H 0.000000 6 C 0.041785 7 H 0.000000 8 H 0.000000 9 C 0.041785 10 H 0.000000 11 H 0.000000 12 C 0.035437 13 H 0.000000 14 C -0.077221 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 910.2375 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= -38.9063 YY= -37.8395 ZZ= -40.4410 XY= -0.7333 XZ= 1.4724 YZ= 2.6470 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1560 YY= 1.2228 ZZ= -1.3787 XY= -0.7333 XZ= 1.4724 YZ= 2.6470 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= -1018.3860 YYYY= -96.7299 ZZZZ= -91.1597 XXXY= -11.4056 XXXZ= 33.8090 YYYX= 10.7054 YYYZ= 1.4620 ZZZX= 6.2749 ZZZY= -3.3529 XXYY= -189.8073 XXZZ= -210.7020 YYZZ= -30.4167 XXYZ= 13.9485 YYXZ= 1.7222 ZZXY= 4.0345 N-N= 2.130977027628D+02 E-N=-9.643706146231D+02 KE= 2.312831629299D+02 Symmetry AG KE= 1.171603294273D+02 Symmetry AU KE= 1.141228335025D+02 Exact polarizability: 86.201 2.926 47.028 14.833 10.544 40.111 Approx polarizability: 61.759 3.596 42.657 13.207 10.482 37.142 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 --- -5.6176 -2.3609 -2.0765 0.0002 0.0005 0.0009 Low frequencies --- 71.2030 85.6863 116.1478 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 -- 71.2030 85.6863 116.1478 Red. masses -- 2.6544 2.7317 2.4547 Frc consts -- 0.0079 0.0118 0.0195 IR Inten -- 0.0092 0.0635 0.0000 Raman Activ -- 0.0000 0.0000 12.3536 Depolar (P) -- 0.0000 0.0000 0.7423 Depolar (U) -- 0.0000 0.0000 0.8521 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.13 0.17 -0.05 0.14 0.12 0.13 0.03 -0.09 2 1 -0.10 -0.25 0.38 -0.20 0.19 0.04 0.24 0.11 -0.24 3 1 -0.08 -0.16 0.18 0.01 0.23 0.27 0.11 0.00 -0.13 4 6 0.02 0.05 -0.09 0.06 -0.02 0.03 0.03 -0.03 0.13 5 1 0.06 0.16 -0.29 0.20 -0.06 0.11 -0.06 -0.11 0.27 6 6 0.04 0.09 -0.09 -0.01 -0.13 -0.15 0.06 0.03 0.13 7 1 0.06 0.07 -0.07 -0.11 -0.07 -0.23 0.07 -0.05 0.29 8 1 0.04 0.11 -0.08 0.05 -0.24 -0.19 0.19 0.21 0.12 9 6 0.04 0.09 -0.09 -0.01 -0.13 -0.15 -0.06 -0.03 -0.13 10 1 0.06 0.07 -0.07 -0.11 -0.07 -0.23 -0.07 0.05 -0.29 11 1 0.04 0.11 -0.08 0.05 -0.24 -0.19 -0.19 -0.21 -0.12 12 6 0.02 0.05 -0.09 0.06 -0.02 0.03 -0.03 0.03 -0.13 13 1 0.06 0.16 -0.29 0.20 -0.06 0.11 0.06 0.11 -0.27 14 6 -0.06 -0.13 0.17 -0.05 0.14 0.12 -0.13 -0.03 0.09 15 1 -0.10 -0.25 0.38 -0.20 0.19 0.04 -0.24 -0.11 0.24 16 1 -0.08 -0.16 0.18 0.01 0.23 0.27 -0.11 0.00 0.13 4 5 6 AU AG AG Frequencies -- 248.8338 376.4972 444.6725 Red. masses -- 1.7818 2.5306 1.9625 Frc consts -- 0.0650 0.2113 0.2286 IR Inten -- 0.4341 0.0000 0.0000 Raman Activ -- 0.0000 11.2645 6.8855 Depolar (P) -- 0.0000 0.4791 0.5544 Depolar (U) -- 0.0000 0.6479 0.7133 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.01 0.16 -0.01 0.02 0.07 -0.06 0.01 2 1 0.16 0.10 -0.26 0.12 -0.14 0.24 0.37 -0.05 -0.05 3 1 -0.09 -0.22 0.18 0.21 0.07 -0.16 -0.09 -0.33 -0.02 4 6 -0.04 -0.03 0.09 0.17 0.01 -0.04 -0.03 0.14 0.06 5 1 -0.18 -0.19 0.37 0.29 0.13 -0.25 -0.14 0.08 0.16 6 6 0.03 0.10 -0.10 0.06 -0.07 -0.04 -0.06 0.07 -0.05 7 1 0.04 0.12 -0.16 0.04 0.00 -0.19 -0.23 0.15 -0.19 8 1 0.10 0.02 -0.14 0.09 -0.21 -0.08 -0.09 -0.16 -0.08 9 6 0.03 0.10 -0.10 -0.06 0.07 0.04 0.06 -0.07 0.05 10 1 0.04 0.12 -0.16 -0.04 0.00 0.19 0.23 -0.15 0.19 11 1 0.10 0.02 -0.14 -0.09 0.21 0.08 0.09 0.16 0.08 12 6 -0.04 -0.03 0.09 -0.17 -0.01 0.04 0.03 -0.14 -0.06 13 1 -0.18 -0.19 0.37 -0.29 -0.13 0.25 0.14 -0.08 -0.16 14 6 0.01 -0.05 0.01 -0.16 0.01 -0.02 -0.07 0.06 -0.01 15 1 0.16 0.10 -0.26 -0.12 0.14 -0.24 -0.37 0.05 0.05 16 1 -0.09 -0.22 0.18 -0.21 -0.07 0.16 0.09 0.33 0.02 7 8 9 AU AG AU Frequencies -- 505.5420 682.2944 744.7808 Red. masses -- 1.9491 1.5748 1.4537 Frc consts -- 0.2935 0.4319 0.4751 IR Inten -- 2.7357 0.0000 32.9100 Raman Activ -- 0.0000 23.8541 0.0000 Depolar (P) -- 0.0000 0.5540 0.0000 Depolar (U) -- 0.0000 0.7130 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.04 -0.01 -0.03 0.00 -0.03 0.01 0.00 0.02 2 1 -0.32 0.13 -0.14 -0.05 -0.16 0.26 0.15 0.14 -0.23 3 1 -0.01 0.17 0.22 0.07 0.18 -0.48 -0.14 -0.27 0.40 4 6 0.00 -0.12 -0.06 -0.09 -0.01 0.11 0.04 0.07 -0.09 5 1 -0.02 -0.16 0.02 -0.02 0.14 -0.16 -0.01 -0.08 0.16 6 6 0.10 0.05 0.04 -0.03 -0.04 0.04 -0.03 -0.05 0.02 7 1 0.29 -0.06 0.20 -0.10 0.03 -0.09 -0.07 -0.12 0.18 8 1 0.06 0.27 0.09 0.08 -0.19 -0.02 -0.16 0.11 0.09 9 6 0.10 0.05 0.04 0.03 0.04 -0.04 -0.03 -0.05 0.02 10 1 0.29 -0.06 0.20 0.10 -0.03 0.09 -0.07 -0.12 0.18 11 1 0.06 0.27 0.09 -0.08 0.19 0.02 -0.16 0.11 0.09 12 6 0.00 -0.12 -0.06 0.09 0.01 -0.11 0.04 0.07 -0.09 13 1 -0.02 -0.16 0.02 0.02 -0.14 0.16 -0.01 -0.08 0.16 14 6 -0.10 0.04 -0.01 0.03 0.00 0.03 0.01 0.00 0.02 15 1 -0.32 0.13 -0.14 0.05 0.16 -0.26 0.15 0.14 -0.23 16 1 -0.01 0.17 0.22 -0.07 -0.18 0.48 -0.14 -0.27 0.40 10 11 12 AU AU AG Frequencies -- 854.5561 975.4237 1027.8772 Red. masses -- 1.2447 2.9021 1.7806 Frc consts -- 0.5355 1.6269 1.1084 IR Inten -- 5.0361 0.3722 0.0000 Raman Activ -- 0.0000 0.0000 9.6762 Depolar (P) -- 0.0000 0.0000 0.2245 Depolar (U) -- 0.0000 0.0000 0.3667 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 -0.11 0.03 -0.02 0.06 -0.05 0.00 2 1 0.09 -0.03 0.07 0.25 -0.03 0.05 -0.34 0.01 -0.05 3 1 0.03 0.02 -0.13 -0.31 -0.27 -0.24 0.31 0.34 0.08 4 6 0.00 -0.01 0.04 -0.10 0.11 0.03 0.03 -0.07 0.02 5 1 0.08 0.01 0.00 -0.04 0.11 0.05 -0.18 -0.03 -0.05 6 6 -0.05 -0.02 -0.08 0.19 -0.11 0.00 -0.06 0.14 -0.02 7 1 -0.04 -0.24 0.39 0.13 -0.14 0.07 -0.22 0.19 -0.07 8 1 0.16 0.46 -0.06 0.25 -0.07 -0.01 -0.08 -0.02 -0.04 9 6 -0.05 -0.02 -0.08 0.19 -0.11 0.00 0.06 -0.14 0.02 10 1 -0.04 -0.24 0.39 0.13 -0.14 0.07 0.22 -0.19 0.07 11 1 0.16 0.46 -0.06 0.25 -0.07 -0.01 0.08 0.02 0.04 12 6 0.00 -0.01 0.04 -0.10 0.11 0.03 -0.03 0.07 -0.02 13 1 0.08 0.01 0.00 -0.04 0.11 0.05 0.18 0.03 0.05 14 6 0.02 0.01 0.01 -0.11 0.03 -0.02 -0.06 0.05 0.00 15 1 0.09 -0.03 0.07 0.25 -0.03 0.05 0.34 -0.01 0.05 16 1 0.03 0.02 -0.13 -0.31 -0.27 -0.24 -0.31 -0.34 -0.08 13 14 15 AG AG AU Frequencies -- 1050.5210 1095.2068 1112.1321 Red. masses -- 2.8327 1.6686 1.2405 Frc consts -- 1.8419 1.1792 0.9040 IR Inten -- 0.0000 0.0000 153.0302 Raman Activ -- 14.2515 9.5208 0.0000 Depolar (P) -- 0.5901 0.2238 0.0000 Depolar (U) -- 0.7422 0.3657 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.03 0.02 0.00 -0.06 0.03 0.05 -0.08 2 1 -0.12 0.00 -0.03 -0.20 -0.04 0.04 -0.15 -0.27 0.48 3 1 -0.06 0.00 0.01 -0.04 -0.11 0.44 -0.10 -0.16 0.27 4 6 -0.04 0.05 0.00 0.01 0.03 -0.03 0.00 -0.01 0.01 5 1 -0.21 0.10 -0.07 -0.16 0.05 -0.07 -0.05 -0.11 0.19 6 6 0.25 0.11 -0.04 -0.01 -0.07 0.14 0.00 0.00 0.00 7 1 0.16 0.21 -0.24 -0.21 0.08 -0.10 0.02 0.00 0.00 8 1 0.41 -0.15 -0.14 0.11 -0.33 0.05 0.00 0.02 0.00 9 6 -0.25 -0.11 0.04 0.01 0.07 -0.14 0.00 0.00 0.00 10 1 -0.16 -0.21 0.24 0.21 -0.08 0.10 0.02 0.00 0.00 11 1 -0.41 0.15 0.14 -0.11 0.33 -0.05 0.00 0.02 0.00 12 6 0.04 -0.05 0.00 -0.01 -0.03 0.03 0.00 -0.01 0.01 13 1 0.21 -0.10 0.07 0.16 -0.05 0.07 -0.05 -0.11 0.19 14 6 0.05 0.00 0.03 -0.02 0.00 0.06 0.03 0.05 -0.08 15 1 0.12 0.00 0.03 0.20 0.04 -0.04 -0.15 -0.27 0.48 16 1 0.06 0.00 -0.01 0.04 0.11 -0.44 -0.10 -0.16 0.27 16 17 18 AG AU AG Frequencies -- 1113.7015 1160.2231 1175.0392 Red. masses -- 1.2592 1.1755 1.3871 Frc consts -- 0.9202 0.9323 1.1284 IR Inten -- 0.0000 1.9224 0.0000 Raman Activ -- 4.6237 0.0000 18.2185 Depolar (P) -- 0.5570 0.0000 0.6273 Depolar (U) -- 0.7155 0.0000 0.7710 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.07 0.03 -0.01 -0.05 -0.02 -0.03 0.04 2 1 0.12 0.28 -0.51 -0.15 0.06 -0.14 -0.05 -0.04 0.06 3 1 0.07 0.11 -0.14 0.00 -0.06 0.37 0.10 0.18 -0.29 4 6 0.00 0.02 -0.01 -0.03 0.00 0.06 0.03 0.06 -0.08 5 1 0.03 0.14 -0.24 -0.07 0.26 -0.40 -0.20 -0.26 0.47 6 6 0.00 -0.03 0.05 0.02 -0.01 0.00 0.01 -0.03 0.05 7 1 -0.07 0.01 -0.02 -0.16 -0.02 0.06 -0.02 0.02 -0.05 8 1 0.04 -0.12 0.02 0.19 -0.03 -0.06 0.02 -0.09 0.03 9 6 0.00 0.03 -0.05 0.02 -0.01 0.00 -0.01 0.03 -0.05 10 1 0.07 -0.01 0.02 -0.16 -0.02 0.06 0.02 -0.02 0.05 11 1 -0.04 0.12 -0.02 0.19 -0.03 -0.06 -0.02 0.09 -0.03 12 6 0.00 -0.02 0.01 -0.03 0.00 0.06 -0.03 -0.06 0.08 13 1 -0.03 -0.14 0.24 -0.07 0.26 -0.40 0.20 0.26 -0.47 14 6 0.03 0.05 -0.07 0.03 -0.01 -0.05 0.02 0.03 -0.04 15 1 -0.12 -0.28 0.51 -0.15 0.06 -0.14 0.05 0.04 -0.06 16 1 -0.07 -0.11 0.14 0.00 -0.06 0.37 -0.10 -0.18 0.29 19 20 21 AU AG AU Frequencies -- 1177.2481 1305.5474 1377.4645 Red. masses -- 1.2544 1.9288 1.3244 Frc consts -- 1.0243 1.9370 1.4806 IR Inten -- 9.6416 0.0000 1.7947 Raman Activ -- 0.0000 4.8443 0.0000 Depolar (P) -- 0.0000 0.7367 0.0000 Depolar (U) -- 0.0000 0.8484 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 -0.01 0.06 -0.06 -0.01 -0.04 0.03 0.01 2 1 0.28 0.03 0.01 -0.27 0.01 -0.07 0.10 0.00 0.01 3 1 -0.21 -0.25 0.03 0.22 0.19 0.17 -0.14 -0.12 -0.09 4 6 0.00 -0.07 0.03 -0.05 0.10 0.04 0.05 -0.05 -0.05 5 1 0.38 0.08 -0.24 -0.30 0.14 -0.01 0.08 -0.09 0.03 6 6 -0.03 0.03 0.00 0.01 -0.11 -0.09 -0.02 0.04 0.05 7 1 0.24 0.03 -0.09 0.15 -0.25 0.17 -0.39 0.10 0.03 8 1 -0.16 0.01 0.04 0.03 0.20 -0.04 0.48 -0.08 -0.13 9 6 -0.03 0.03 0.00 -0.01 0.11 0.09 -0.02 0.04 0.05 10 1 0.24 0.03 -0.09 -0.15 0.25 -0.17 -0.39 0.10 0.03 11 1 -0.16 0.01 0.04 -0.03 -0.20 0.04 0.48 -0.08 -0.13 12 6 0.00 -0.07 0.03 0.05 -0.10 -0.04 0.05 -0.05 -0.05 13 1 0.38 0.08 -0.24 0.30 -0.14 0.01 0.08 -0.09 0.03 14 6 -0.02 0.06 -0.01 -0.06 0.06 0.01 -0.04 0.03 0.01 15 1 0.28 0.03 0.01 0.27 -0.01 0.07 0.10 0.00 0.01 16 1 -0.21 -0.25 0.03 -0.22 -0.19 -0.17 -0.14 -0.12 -0.09 22 23 24 AU AG AU Frequencies -- 1429.7968 1443.5152 1469.5886 Red. masses -- 1.2820 1.1097 1.2536 Frc consts -- 1.5442 1.3623 1.5952 IR Inten -- 0.3821 0.0000 1.1950 Raman Activ -- 0.0000 75.1862 0.0000 Depolar (P) -- 0.0000 0.5867 0.0000 Depolar (U) -- 0.0000 0.7396 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 -0.03 -0.03 -0.02 -0.03 -0.06 -0.05 2 1 -0.07 0.01 -0.05 -0.14 -0.01 -0.06 -0.30 -0.02 -0.11 3 1 0.06 0.04 0.08 -0.05 -0.05 -0.04 -0.01 -0.02 -0.03 4 6 -0.02 0.05 -0.01 0.02 0.02 0.00 0.00 0.05 0.04 5 1 0.14 -0.01 0.08 0.26 -0.04 0.09 0.56 -0.02 0.17 6 6 -0.08 -0.03 0.04 -0.02 -0.01 -0.04 0.02 0.02 0.00 7 1 0.47 0.00 -0.16 -0.37 -0.05 0.16 -0.17 0.03 0.04 8 1 0.42 0.03 -0.12 0.43 0.09 -0.17 -0.09 0.00 0.04 9 6 -0.08 -0.03 0.04 0.02 0.01 0.04 0.02 0.02 0.00 10 1 0.47 0.00 -0.16 0.37 0.05 -0.16 -0.17 0.03 0.04 11 1 0.42 0.03 -0.12 -0.43 -0.09 0.17 -0.09 0.00 0.04 12 6 -0.02 0.05 -0.01 -0.02 -0.02 0.00 0.00 0.05 0.04 13 1 0.14 -0.01 0.08 -0.26 0.04 -0.09 0.56 -0.02 0.17 14 6 0.01 -0.03 -0.01 0.03 0.03 0.02 -0.03 -0.06 -0.05 15 1 -0.07 0.01 -0.05 0.14 0.01 0.06 -0.30 -0.02 -0.11 16 1 0.06 0.04 0.08 0.05 0.05 0.04 -0.01 -0.02 -0.03 25 26 27 AG AG AG Frequencies -- 1471.1855 1497.7388 1613.8054 Red. masses -- 1.2664 1.3063 1.1759 Frc consts -- 1.6149 1.7265 1.8044 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 13.2833 9.8804 42.4533 Depolar (P) -- 0.2645 0.5650 0.4638 Depolar (U) -- 0.4184 0.7220 0.6337 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.04 0.01 -0.01 0.00 -0.01 -0.01 -0.01 2 1 0.26 0.02 0.10 0.05 0.01 -0.01 0.40 -0.08 0.09 3 1 -0.03 -0.02 -0.02 0.04 0.03 0.06 0.23 0.33 0.26 4 6 0.02 -0.06 -0.04 -0.01 0.01 -0.01 -0.08 0.00 -0.03 5 1 -0.52 0.01 -0.15 0.04 0.00 0.00 0.18 -0.05 0.04 6 6 -0.02 -0.02 -0.03 -0.11 0.02 0.03 0.02 0.01 0.00 7 1 -0.18 -0.06 0.09 0.48 0.07 -0.23 -0.06 -0.05 0.13 8 1 0.24 0.06 -0.10 0.41 0.07 -0.14 0.05 -0.15 -0.04 9 6 0.02 0.02 0.03 0.11 -0.02 -0.03 -0.02 -0.01 0.00 10 1 0.18 0.06 -0.09 -0.48 -0.07 0.23 0.06 0.05 -0.13 11 1 -0.24 -0.06 0.10 -0.41 -0.07 0.14 -0.05 0.15 0.04 12 6 -0.02 0.06 0.04 0.01 -0.01 0.01 0.08 0.00 0.03 13 1 0.52 -0.01 0.15 -0.04 0.00 0.00 -0.18 0.05 -0.04 14 6 -0.01 -0.06 -0.04 -0.01 0.01 0.00 0.01 0.01 0.01 15 1 -0.26 -0.02 -0.10 -0.05 -0.01 0.01 -0.40 0.08 -0.09 16 1 0.03 0.02 0.02 -0.04 -0.03 -0.06 -0.23 -0.33 -0.26 28 29 30 AU AG AU Frequencies -- 1617.2409 1647.0826 1656.2264 Red. masses -- 1.1807 1.0888 1.0989 Frc consts -- 1.8195 1.7404 1.7759 IR Inten -- 2.7024 0.0000 12.6761 Raman Activ -- 0.0000 22.3541 0.0000 Depolar (P) -- 0.0000 0.7448 0.0000 Depolar (U) -- 0.0000 0.8537 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.41 0.08 -0.09 -0.10 0.02 -0.01 -0.07 0.01 -0.01 3 1 -0.23 -0.33 -0.27 -0.05 -0.08 -0.07 -0.04 -0.05 -0.05 4 6 0.08 0.00 0.03 0.02 0.00 0.00 0.01 0.00 0.00 5 1 -0.20 0.05 -0.04 -0.04 0.00 0.00 -0.02 0.00 0.01 6 6 -0.02 -0.01 0.00 -0.02 0.05 -0.02 -0.02 0.05 -0.02 7 1 0.08 0.02 -0.09 0.20 -0.20 0.39 0.17 -0.20 0.41 8 1 -0.03 0.11 0.02 0.01 -0.47 -0.10 0.00 -0.48 -0.10 9 6 -0.02 -0.01 0.00 0.02 -0.05 0.02 -0.02 0.05 -0.02 10 1 0.08 0.02 -0.09 -0.20 0.20 -0.39 0.17 -0.20 0.41 11 1 -0.03 0.11 0.02 -0.01 0.47 0.10 0.00 -0.48 -0.10 12 6 0.08 0.00 0.03 -0.02 0.00 0.00 0.01 0.00 0.00 13 1 -0.20 0.05 -0.04 0.04 0.00 0.00 -0.02 0.00 0.01 14 6 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.41 0.08 -0.09 0.10 -0.02 0.01 -0.07 0.01 -0.01 16 1 -0.23 -0.33 -0.27 0.05 0.08 0.07 -0.04 -0.05 -0.05 31 32 33 AG AU AG Frequencies -- 1855.6387 1858.1522 3198.7678 Red. masses -- 4.0011 4.0485 1.0574 Frc consts -- 8.1175 8.2358 6.3743 IR Inten -- 0.0000 16.8591 0.0000 Raman Activ -- 55.9053 0.0000 141.8185 Depolar (P) -- 0.1643 0.0000 0.1439 Depolar (U) -- 0.2822 0.0000 0.2516 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.07 0.11 -0.21 -0.07 -0.11 0.00 0.00 0.00 2 1 -0.32 0.20 0.01 0.32 -0.20 -0.01 0.00 0.01 0.01 3 1 0.01 -0.30 -0.16 -0.01 0.29 0.16 0.00 0.00 0.00 4 6 -0.24 -0.05 -0.11 0.24 0.05 0.11 0.00 0.00 0.00 5 1 0.24 -0.16 -0.01 -0.25 0.15 0.01 0.00 -0.01 -0.01 6 6 0.03 0.01 0.01 -0.04 0.00 -0.01 -0.01 0.04 -0.03 7 1 -0.10 0.02 -0.01 0.12 -0.02 -0.01 -0.05 -0.37 -0.20 8 1 0.11 -0.03 -0.03 -0.08 0.04 0.01 0.18 -0.08 0.53 9 6 -0.03 -0.01 -0.01 -0.04 0.00 -0.01 0.01 -0.04 0.03 10 1 0.10 -0.02 0.01 0.12 -0.02 -0.01 0.05 0.37 0.20 11 1 -0.11 0.03 0.03 -0.08 0.04 0.01 -0.18 0.08 -0.53 12 6 0.24 0.05 0.11 0.24 0.05 0.11 0.00 0.00 0.00 13 1 -0.24 0.16 0.01 -0.25 0.15 0.01 0.00 0.01 0.01 14 6 -0.21 -0.07 -0.11 -0.21 -0.07 -0.11 0.00 0.00 0.00 15 1 0.32 -0.20 -0.01 0.32 -0.20 -0.01 0.00 -0.01 -0.01 16 1 -0.01 0.30 0.16 -0.01 0.29 0.16 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3206.0667 3228.9135 3253.1496 Red. masses -- 1.0580 1.1026 1.1048 Frc consts -- 6.4072 6.7732 6.8887 IR Inten -- 48.1971 0.0000 24.1218 Raman Activ -- 0.0000 111.2682 0.0000 Depolar (P) -- 0.0000 0.7447 0.0000 Depolar (U) -- 0.0000 0.8537 0.0000 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 0.01 0.00 0.01 0.01 0.00 -0.02 -0.01 3 1 0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 5 1 0.00 0.01 0.01 0.00 0.06 0.03 0.00 -0.12 -0.07 6 6 -0.01 0.04 -0.02 0.02 0.04 0.05 -0.02 -0.03 -0.05 7 1 -0.06 -0.40 -0.21 -0.07 -0.50 -0.25 0.07 0.47 0.22 8 1 0.17 -0.07 0.50 -0.13 0.07 -0.39 0.14 -0.08 0.42 9 6 -0.01 0.04 -0.02 -0.02 -0.04 -0.05 -0.02 -0.03 -0.05 10 1 -0.06 -0.40 -0.21 0.07 0.50 0.25 0.07 0.47 0.22 11 1 0.17 -0.07 0.50 0.13 -0.07 0.39 0.14 -0.08 0.42 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 13 1 0.00 0.01 0.01 0.00 -0.06 -0.03 0.00 -0.12 -0.07 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.01 16 1 0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 0.01 0.00 37 38 39 AG AU AU Frequencies -- 3302.9822 3304.2215 3315.9236 Red. masses -- 1.0705 1.0694 1.0848 Frc consts -- 6.8809 6.8788 7.0274 IR Inten -- 0.0000 41.3837 12.2286 Raman Activ -- 49.0117 0.0000 0.0000 Depolar (P) -- 0.6370 0.0000 0.0000 Depolar (U) -- 0.7782 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 -0.03 -0.01 -0.01 0.03 0.02 0.02 2 1 0.01 0.25 0.15 0.01 0.27 0.16 -0.02 -0.40 -0.23 3 1 0.29 -0.19 -0.01 0.30 -0.20 -0.01 -0.22 0.15 0.01 4 6 0.00 -0.04 -0.02 0.00 -0.04 -0.02 -0.01 -0.03 -0.02 5 1 0.00 0.46 0.27 0.00 0.44 0.25 0.00 0.39 0.22 6 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 7 1 0.00 0.04 0.02 0.01 0.10 0.05 0.01 0.05 0.02 8 1 0.01 -0.01 0.03 0.02 -0.01 0.06 0.02 -0.01 0.04 9 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 10 1 0.00 -0.04 -0.02 0.01 0.10 0.05 0.01 0.05 0.02 11 1 -0.01 0.01 -0.03 0.02 -0.01 0.06 0.02 -0.01 0.04 12 6 0.00 0.04 0.02 0.00 -0.04 -0.02 -0.01 -0.03 -0.02 13 1 0.00 -0.46 -0.27 0.00 0.44 0.25 0.00 0.39 0.22 14 6 0.03 0.01 0.01 -0.03 -0.01 -0.01 0.03 0.02 0.02 15 1 -0.01 -0.25 -0.15 0.01 0.27 0.16 -0.02 -0.40 -0.23 16 1 -0.29 0.19 0.01 0.30 -0.20 -0.01 -0.22 0.15 0.01 40 41 42 AG AG AU Frequencies -- 3315.9301 3385.4268 3385.4773 Red. masses -- 1.0835 1.1139 1.1139 Frc consts -- 7.0192 7.5219 7.5221 IR Inten -- 0.0000 0.0000 45.3039 Raman Activ -- 253.4980 153.5620 0.0000 Depolar (P) -- 0.1525 0.5935 0.0000 Depolar (U) -- 0.2647 0.7449 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.02 0.04 -0.05 -0.02 -0.04 0.05 0.02 2 1 0.02 0.41 0.24 0.02 0.37 0.22 -0.02 -0.37 -0.22 3 1 0.24 -0.16 -0.01 -0.46 0.29 0.01 0.46 -0.29 -0.01 4 6 0.01 0.03 0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 5 1 0.00 -0.37 -0.21 0.00 0.10 0.06 0.00 -0.10 -0.06 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 0.01 0.01 0.00 -0.02 -0.01 8 1 -0.01 0.01 -0.03 0.00 0.00 0.01 0.00 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 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.01 11 1 0.01 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 12 6 -0.01 -0.03 -0.02 0.00 0.01 0.01 0.00 0.01 0.01 13 1 0.00 0.37 0.21 0.00 -0.10 -0.06 0.00 -0.10 -0.06 14 6 0.03 0.02 0.02 -0.04 0.05 0.02 -0.04 0.05 0.02 15 1 -0.02 -0.41 -0.24 -0.02 -0.37 -0.22 -0.02 -0.37 -0.22 16 1 -0.24 0.16 0.01 0.46 -0.29 -0.01 0.46 -0.29 -0.01 ------------------- - 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 -- 113.467721323.204721340.13680 X 0.99963 0.02718 0.00156 Y -0.02204 0.84154 -0.53975 Z -0.01598 0.53952 0.84182 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.76333 0.06546 0.06463 Rotational constants (GHZ): 15.90533 1.36392 1.34668 Zero-point vibrational energy 401690.6 (Joules/Mol) 96.00636 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.45 123.28 167.11 358.02 541.69 (Kelvin) 639.78 727.36 981.67 1071.57 1229.51 1403.42 1478.88 1511.46 1575.76 1600.11 1602.37 1669.30 1690.62 1693.80 1878.39 1981.86 2057.16 2076.89 2114.41 2116.71 2154.91 2321.90 2326.85 2369.78 2382.94 2669.85 2673.46 4602.31 4612.81 4645.68 4680.55 4752.25 4754.03 4770.87 4770.88 4870.87 4870.94 Zero-point correction= 0.152996 (Hartree/Particle) Thermal correction to Energy= 0.159970 Thermal correction to Enthalpy= 0.160914 Thermal correction to Gibbs Free Energy= 0.121620 Sum of electronic and zero-point Energies= -231.539539 Sum of electronic and thermal Energies= -231.532565 Sum of electronic and thermal Enthalpies= -231.531621 Sum of electronic and thermal Free Energies= -231.570916 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.383 23.385 82.703 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.800 Vibrational 98.605 17.423 16.773 Vibration 1 0.598 1.968 4.120 Vibration 2 0.601 1.959 3.756 Vibration 3 0.608 1.936 3.163 Vibration 4 0.662 1.765 1.739 Vibration 5 0.747 1.520 1.053 Vibration 6 0.804 1.373 0.812 Vibration 7 0.861 1.238 0.644 Q Log10(Q) Ln(Q) Total Bot 0.114533D-55 -55.941068 -128.809070 Total V=0 0.270397D+15 14.432001 33.230911 Vib (Bot) 0.244042D-68 -68.612536 -157.986203 Vib (Bot) 1 0.289607D+01 0.461809 1.063355 Vib (Bot) 2 0.240127D+01 0.380441 0.875998 Vib (Bot) 3 0.176101D+01 0.245761 0.565886 Vib (Bot) 4 0.784778D+00 -0.105253 -0.242354 Vib (Bot) 5 0.481404D+00 -0.317491 -0.731049 Vib (Bot) 6 0.387311D+00 -0.411940 -0.948528 Vib (Bot) 7 0.323500D+00 -0.490125 -1.128555 Vib (V=0) 0.576147D+02 1.760533 4.053777 Vib (V=0) 1 0.343891D+01 0.536421 1.235156 Vib (V=0) 2 0.295277D+01 0.470230 1.082745 Vib (V=0) 3 0.233061D+01 0.367470 0.846131 Vib (V=0) 4 0.143053D+01 0.155495 0.358042 Vib (V=0) 5 0.119408D+01 0.077034 0.177378 Vib (V=0) 6 0.113246D+01 0.054024 0.124395 Vib (V=0) 7 0.109553D+01 0.039623 0.091236 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.160572D+06 5.205671 11.986500 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025727 0.000000632 0.000003058 2 1 -0.000002969 -0.000005184 -0.000002100 3 1 0.000002889 0.000001205 -0.000006737 4 6 0.000026956 0.000000231 -0.000002870 5 1 -0.000002509 0.000003147 0.000008860 6 6 -0.000067474 -0.000019208 0.000039426 7 1 0.000019476 0.000004541 -0.000001394 8 1 0.000002669 -0.000002351 -0.000001202 9 6 0.000067474 0.000019208 -0.000039426 10 1 -0.000019476 -0.000004541 0.000001394 11 1 -0.000002669 0.000002351 0.000001202 12 6 -0.000026956 -0.000000231 0.000002870 13 1 0.000002509 -0.000003147 -0.000008860 14 6 0.000025727 -0.000000632 -0.000003058 15 1 0.000002969 0.000005184 0.000002100 16 1 -0.000002889 -0.000001205 0.000006737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067474 RMS 0.000018807 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 --- 0.00050 0.00077 0.00124 0.00451 0.01330 Eigenvalues --- 0.01578 0.01722 0.03495 0.03606 0.04134 Eigenvalues --- 0.05654 0.06000 0.07432 0.07454 0.07905 Eigenvalues --- 0.09023 0.09844 0.10808 0.11187 0.13841 Eigenvalues --- 0.16247 0.16813 0.18341 0.20647 0.21200 Eigenvalues --- 0.24760 0.26925 0.28980 0.35447 0.47938 Eigenvalues --- 0.55987 0.63163 0.64846 0.75806 0.81832 Eigenvalues --- 0.89473 0.90961 0.93989 1.05870 1.07846 Eigenvalues --- 1.70254 1.70275 Angle between quadratic step and forces= 70.66 degrees. ClnCor: largest displacement from symmetrization is 5.32D-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 0.000001 0.000001 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.59372 -0.00003 0.00000 -0.00008 -0.00008 -5.59380 Y1 -0.09915 0.00000 0.00000 0.00003 0.00002 -0.09912 Z1 -0.39653 0.00000 0.00000 -0.00003 -0.00002 -0.39655 X2 -5.67602 0.00000 0.00000 -0.00020 -0.00019 -5.67622 Y2 -1.84999 -0.00001 0.00000 0.00005 0.00004 -1.84995 Z2 -1.42213 0.00000 0.00000 -0.00008 -0.00007 -1.42220 X3 -7.30242 0.00000 0.00000 0.00004 0.00004 -7.30239 Y3 0.99256 0.00000 0.00000 0.00022 0.00021 0.99277 Z3 -0.34295 -0.00001 0.00000 -0.00018 -0.00017 -0.34312 X4 -3.51425 0.00003 0.00000 -0.00004 -0.00004 -3.51428 Y4 0.66020 0.00000 0.00000 -0.00011 -0.00011 0.66009 Z4 0.73705 0.00000 0.00000 0.00005 0.00006 0.73711 X5 -3.50488 0.00000 0.00000 -0.00008 -0.00008 -3.50496 Y5 2.42675 0.00000 0.00000 -0.00017 -0.00018 2.42657 Z5 1.74741 0.00001 0.00000 0.00021 0.00022 1.74762 X6 -1.03798 -0.00007 0.00000 -0.00006 -0.00006 -1.03804 Y6 -0.75336 -0.00002 0.00000 -0.00006 -0.00006 -0.75342 Z6 0.71242 0.00004 0.00000 0.00015 0.00015 0.71257 X7 -1.28524 0.00002 0.00000 0.00031 0.00032 -1.28492 Y7 -2.58262 0.00000 0.00000 -0.00012 -0.00012 -2.58273 Z7 -0.17912 0.00000 0.00000 0.00021 0.00021 -0.17891 X8 -0.39678 0.00000 0.00000 0.00011 0.00011 -0.39667 Y8 -1.07704 0.00000 0.00000 0.00014 0.00014 -1.07690 Z8 2.63397 0.00000 0.00000 0.00012 0.00012 2.63410 X9 1.03798 0.00007 0.00000 0.00006 0.00006 1.03804 Y9 0.75336 0.00002 0.00000 0.00006 0.00006 0.75342 Z9 -0.71242 -0.00004 0.00000 -0.00015 -0.00015 -0.71257 X10 1.28524 -0.00002 0.00000 -0.00031 -0.00032 1.28492 Y10 2.58262 0.00000 0.00000 0.00012 0.00012 2.58273 Z10 0.17912 0.00000 0.00000 -0.00021 -0.00021 0.17891 X11 0.39678 0.00000 0.00000 -0.00011 -0.00011 0.39667 Y11 1.07704 0.00000 0.00000 -0.00014 -0.00014 1.07690 Z11 -2.63397 0.00000 0.00000 -0.00012 -0.00012 -2.63410 X12 3.51425 -0.00003 0.00000 0.00004 0.00004 3.51428 Y12 -0.66020 0.00000 0.00000 0.00011 0.00011 -0.66009 Z12 -0.73705 0.00000 0.00000 -0.00005 -0.00006 -0.73711 X13 3.50488 0.00000 0.00000 0.00008 0.00008 3.50496 Y13 -2.42675 0.00000 0.00000 0.00017 0.00018 -2.42657 Z13 -1.74741 -0.00001 0.00000 -0.00021 -0.00022 -1.74762 X14 5.59372 0.00003 0.00000 0.00008 0.00008 5.59380 Y14 0.09915 0.00000 0.00000 -0.00003 -0.00002 0.09912 Z14 0.39653 0.00000 0.00000 0.00003 0.00002 0.39655 X15 5.67602 0.00000 0.00000 0.00020 0.00019 5.67622 Y15 1.84999 0.00001 0.00000 -0.00005 -0.00004 1.84995 Z15 1.42213 0.00000 0.00000 0.00008 0.00007 1.42220 X16 7.30242 0.00000 0.00000 -0.00004 -0.00004 7.30239 Y16 -0.99256 0.00000 0.00000 -0.00022 -0.00021 -0.99277 Z16 0.34295 0.00001 0.00000 0.00018 0.00017 0.34312 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000317 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-2.079340D-08 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 07 14:33:16 2011.