Entering Link 1 = C:\G09W\l1.exe PID= 3720. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 11-Feb-2010 ****************************************** %chk=D:\Yr3PhysicalComputational\anti_2_631gd_vib.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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.6058 -1.48934 -0.23265 C 2.6058 1.48934 0.23265 C 1.81113 0.59416 -0.35504 C 0.30732 0.62382 -0.33998 C -0.30732 -0.62382 0.33998 C -1.81113 -0.59416 0.35504 H -3.68891 -1.40943 -0.19137 H 3.68891 1.40943 0.19137 H 2.26296 -0.24534 -0.8873 H -0.04077 1.53118 0.17094 H 0.04077 -1.53118 -0.17094 H -2.26296 0.24534 0.8873 H -2.20258 -2.34203 -0.776 H 2.20258 2.34203 0.776 H 0.07401 -0.67653 1.3701 H -0.07401 0.67653 -1.3701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.605795 -1.489337 -0.232649 2 6 0 2.605795 1.489337 0.232649 3 6 0 1.811130 0.594158 -0.355044 4 6 0 0.307322 0.623824 -0.339980 5 6 0 -0.307322 -0.623824 0.339980 6 6 0 -1.811130 -0.594158 0.355044 7 1 0 -3.688913 -1.409431 -0.191367 8 1 0 3.688913 1.409431 0.191367 9 1 0 2.262964 -0.245338 -0.887304 10 1 0 -0.040771 1.531176 0.170938 11 1 0 0.040771 -1.531176 -0.170938 12 1 0 -2.262964 0.245338 0.887304 13 1 0 -2.202581 -2.342034 -0.776002 14 1 0 2.202581 2.342034 0.776002 15 1 0 0.074015 -0.676532 1.370103 16 1 0 -0.074015 0.676532 -1.370103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.020770 0.000000 3 C 4.885198 1.333500 0.000000 4 C 3.600447 2.521903 1.504176 0.000000 5 C 2.521903 3.600447 2.540547 1.548147 0.000000 6 C 1.333500 4.885198 3.877768 2.540547 1.504176 7 H 1.086846 6.943054 5.855906 4.486213 3.512075 8 H 6.943054 1.086846 2.118798 3.512075 4.486213 9 H 5.067635 2.093067 1.091883 2.208969 2.873300 10 H 3.983181 2.647616 2.141074 1.097950 2.177992 11 H 2.647616 3.983181 2.772203 2.177992 1.097950 12 H 2.093067 5.067635 4.273564 2.873300 2.208969 13 H 1.088534 6.230350 4.990822 3.909737 2.790997 14 H 6.230350 1.088534 2.118389 2.790997 3.909737 15 H 3.226585 3.520611 2.758324 2.160958 1.099704 16 H 3.520611 3.226585 2.142639 1.099704 2.160958 6 7 8 9 10 6 C 0.000000 7 H 2.118798 0.000000 8 H 5.855906 7.907262 0.000000 9 H 4.273564 6.104448 2.436211 0.000000 10 H 2.772203 4.699721 3.731727 3.095655 0.000000 11 H 2.141074 3.731727 4.699721 2.665465 3.082455 12 H 1.091883 2.436211 6.104448 4.886106 2.665465 13 H 2.118389 1.849522 7.051170 4.934533 4.535623 14 H 4.990822 7.051170 1.849522 3.076480 2.460939 15 H 2.142639 4.139439 4.336837 3.173849 2.514984 16 H 2.758324 4.336837 4.139439 2.558205 1.762479 11 12 13 14 15 11 H 0.000000 12 H 3.095655 0.000000 13 H 2.460939 3.076480 0.000000 14 H 4.535623 4.934533 6.614730 0.000000 15 H 1.762479 2.558205 3.544369 3.741054 0.000000 16 H 2.514984 3.173849 3.741054 3.544369 3.059644 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 -2.605795 -1.489337 -0.232649 2 6 0 2.605795 1.489337 0.232649 3 6 0 1.811130 0.594158 -0.355044 4 6 0 0.307322 0.623824 -0.339980 5 6 0 -0.307322 -0.623824 0.339980 6 6 0 -1.811130 -0.594158 0.355044 7 1 0 -3.688913 -1.409431 -0.191367 8 1 0 3.688913 1.409431 0.191367 9 1 0 2.262964 -0.245338 -0.887304 10 1 0 -0.040771 1.531176 0.170938 11 1 0 0.040771 -1.531176 -0.170938 12 1 0 -2.262964 0.245338 0.887304 13 1 0 -2.202581 -2.342034 -0.776002 14 1 0 2.202581 2.342034 0.776002 15 1 0 0.074015 -0.676532 1.370103 16 1 0 -0.074015 0.676532 -1.370103 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2884020 1.3343902 1.3139568 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 262144 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 211.4767946663 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 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) (AU) (AG) (AG) (AU) (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) (AU) (AG) (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=19752336. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611714867 A.U. after 12 cycles Convg = 0.4453D-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=19461596. 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= 5.90D+01 4.45D+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= 5.91D+00 5.63D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 1.27D-01 6.11D-02. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 9.90D-04 7.08D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 2.19D-06 2.12D-04. 23 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.78D-09 6.09D-06. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.93D-12 1.99D-07. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 2.02D-15 6.02D-09. Inverted reduced A of dimension 164 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 -10.18722 -10.18699 -10.18695 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70915 -0.63054 Alpha occ. eigenvalues -- -0.55583 -0.54727 -0.47481 -0.45810 -0.43918 Alpha occ. eigenvalues -- -0.40104 -0.39955 -0.38022 -0.35057 -0.33829 Alpha occ. eigenvalues -- -0.32901 -0.25909 -0.24666 Alpha virt. eigenvalues -- 0.01998 0.02738 0.10997 0.11369 0.12808 Alpha virt. eigenvalues -- 0.14706 0.15081 0.15792 0.18785 0.18830 Alpha virt. eigenvalues -- 0.19130 0.20595 0.24364 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37526 0.37741 0.48794 0.51650 0.53036 Alpha virt. eigenvalues -- 0.53181 0.54837 0.58049 0.60562 0.60763 Alpha virt. eigenvalues -- 0.65087 0.66981 0.67845 0.68782 0.70385 Alpha virt. eigenvalues -- 0.74658 0.76275 0.79377 0.83500 0.84895 Alpha virt. eigenvalues -- 0.86696 0.87549 0.90046 0.90132 0.93155 Alpha virt. eigenvalues -- 0.93340 0.95928 0.96568 0.99387 1.10448 Alpha virt. eigenvalues -- 1.17497 1.18886 1.30461 1.30940 1.33668 Alpha virt. eigenvalues -- 1.37828 1.47368 1.48772 1.60932 1.62184 Alpha virt. eigenvalues -- 1.67718 1.71127 1.75443 1.85545 1.90205 Alpha virt. eigenvalues -- 1.91170 1.94104 1.98913 1.99915 2.01710 Alpha virt. eigenvalues -- 2.08909 2.13615 2.20158 2.23345 2.25382 Alpha virt. eigenvalues -- 2.34888 2.35735 2.41837 2.46356 2.51948 Alpha virt. eigenvalues -- 2.59862 2.61698 2.78477 2.78802 2.85143 Alpha virt. eigenvalues -- 2.93654 4.10560 4.12827 4.18611 4.32139 Alpha virt. eigenvalues -- 4.39382 4.51484 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007100 -0.000001 -0.000045 -0.001580 -0.032350 0.684998 2 C -0.000001 5.007100 0.684998 -0.032350 -0.001580 -0.000045 3 C -0.000045 0.684998 4.770283 0.388369 -0.041013 0.003956 4 C -0.001580 -0.032350 0.388369 5.054504 0.351924 -0.041013 5 C -0.032350 -0.001580 -0.041013 0.351924 5.054504 0.388369 6 C 0.684998 -0.000045 0.003956 -0.041013 0.388369 4.770283 7 H 0.365368 0.000000 0.000002 -0.000103 0.004903 -0.024676 8 H 0.000000 0.365368 -0.024676 0.004903 -0.000103 0.000002 9 H 0.000000 -0.047488 0.367098 -0.056927 -0.002114 0.000031 10 H 0.000083 -0.006759 -0.037933 0.367801 -0.038439 -0.002063 11 H -0.006759 0.000083 -0.002063 -0.038439 0.367801 -0.037933 12 H -0.047488 0.000000 0.000031 -0.002114 -0.056927 0.367098 13 H 0.368713 0.000000 -0.000007 0.000190 -0.012392 -0.035257 14 H 0.000000 0.368713 -0.035257 -0.012392 0.000190 -0.000007 15 H 0.000808 0.001643 0.000498 -0.043972 0.363129 -0.032408 16 H 0.001643 0.000808 -0.032408 0.363129 -0.043972 0.000498 7 8 9 10 11 12 1 C 0.365368 0.000000 0.000000 0.000083 -0.006759 -0.047488 2 C 0.000000 0.365368 -0.047488 -0.006759 0.000083 0.000000 3 C 0.000002 -0.024676 0.367098 -0.037933 -0.002063 0.000031 4 C -0.000103 0.004903 -0.056927 0.367801 -0.038439 -0.002114 5 C 0.004903 -0.000103 -0.002114 -0.038439 0.367801 -0.056927 6 C -0.024676 0.000002 0.000031 -0.002063 -0.037933 0.367098 7 H 0.568455 0.000000 0.000000 0.000005 0.000054 -0.008212 8 H 0.000000 0.568455 -0.008212 0.000054 0.000005 0.000000 9 H 0.000000 -0.008212 0.610207 0.005401 0.004047 0.000006 10 H 0.000005 0.000054 0.005401 0.597677 0.005347 0.004047 11 H 0.000054 0.000005 0.004047 0.005347 0.597677 0.005401 12 H -0.008212 0.000000 0.000006 0.004047 0.005401 0.610207 13 H -0.043786 0.000000 0.000000 0.000019 0.007076 0.006120 14 H 0.000000 -0.043786 0.006120 0.007076 0.000019 0.000000 15 H -0.000207 -0.000050 -0.000168 -0.004588 -0.035517 -0.001952 16 H -0.000050 -0.000207 -0.001952 -0.035517 -0.004588 -0.000168 13 14 15 16 1 C 0.368713 0.000000 0.000808 0.001643 2 C 0.000000 0.368713 0.001643 0.000808 3 C -0.000007 -0.035257 0.000498 -0.032408 4 C 0.000190 -0.012392 -0.043972 0.363129 5 C -0.012392 0.000190 0.363129 -0.043972 6 C -0.035257 -0.000007 -0.032408 0.000498 7 H -0.043786 0.000000 -0.000207 -0.000050 8 H 0.000000 -0.043786 -0.000050 -0.000207 9 H 0.000000 0.006120 -0.000168 -0.001952 10 H 0.000019 0.007076 -0.004588 -0.035517 11 H 0.007076 0.000019 -0.035517 -0.004588 12 H 0.006120 0.000000 -0.001952 -0.000168 13 H 0.574883 0.000000 0.000154 0.000065 14 H 0.000000 0.574883 0.000065 0.000154 15 H 0.000154 0.000065 0.596225 0.006295 16 H 0.000065 0.000154 0.006295 0.596225 Mulliken atomic charges: 1 1 C -0.340489 2 C -0.340489 3 C -0.041832 4 C -0.301932 5 C -0.301932 6 C -0.041832 7 H 0.138247 8 H 0.138247 9 H 0.123951 10 H 0.137787 11 H 0.137787 12 H 0.123951 13 H 0.134222 14 H 0.134222 15 H 0.150045 16 H 0.150045 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.068020 2 C -0.068020 3 C 0.082119 4 C -0.014099 5 C -0.014099 6 C 0.082119 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.106835 2 C -0.106835 3 C 0.069950 4 C 0.103749 5 C 0.103749 6 C 0.069950 7 H 0.013790 8 H 0.013790 9 H -0.013655 10 H -0.041180 11 H -0.041180 12 H -0.013655 13 H 0.017969 14 H 0.017969 15 H -0.043788 16 H -0.043788 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.075076 2 C -0.075076 3 C 0.056295 4 C 0.018781 5 C 0.018781 6 C 0.056295 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): = 926.4859 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= -37.5744 YY= -37.9293 ZZ= -39.2147 XY= -0.8972 XZ= -0.1600 YZ= 2.3558 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6651 YY= 0.3102 ZZ= -0.9752 XY= -0.8972 XZ= -0.1600 YZ= 2.3558 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= -815.7594 YYYY= -311.9816 ZZZZ= -88.2464 XXXY= -192.2987 XXXZ= 1.1271 YYYX= -203.7018 YYYZ= 8.2174 ZZZX= 1.0530 ZZZY= -4.7943 XXYY= -199.4481 XXZZ= -171.9782 YYZZ= -68.6029 XXYZ= 10.5439 YYXZ= 11.4520 ZZXY= -73.1335 N-N= 2.114767946663D+02 E-N=-9.649199533072D+02 KE= 2.322230108948D+02 Symmetry AG KE= 1.176806495900D+02 Symmetry AU KE= 1.145423613047D+02 Exact polarizability: 82.486 18.077 63.007 6.637 14.541 44.393 Approx polarizability: 101.185 22.154 91.143 13.231 26.030 66.747 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 --- -19.5546 -7.1866 0.0005 0.0008 0.0010 8.7132 Low frequencies --- 73.0142 79.1569 122.2419 Diagonal vibrational polarizability: 1.2329919 1.9348658 3.1719580 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 -- 73.0142 79.1569 122.2318 Red. masses -- 2.6435 2.7465 2.4780 Frc consts -- 0.0083 0.0101 0.0218 IR Inten -- 0.0117 0.1250 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.15 0.16 -0.11 0.09 0.13 0.10 0.09 -0.09 2 6 0.02 -0.15 0.16 -0.11 0.09 0.13 -0.10 -0.09 0.09 3 6 -0.01 0.05 -0.09 0.06 0.01 0.03 -0.04 0.01 -0.13 4 6 -0.01 0.10 -0.08 0.05 -0.10 -0.16 -0.04 -0.05 -0.13 5 6 -0.01 0.10 -0.08 0.05 -0.10 -0.16 0.04 0.05 0.13 6 6 -0.01 0.05 -0.09 0.06 0.01 0.03 0.04 -0.01 0.13 7 1 0.02 -0.20 0.16 -0.09 0.19 0.29 0.09 0.05 -0.14 8 1 0.02 -0.20 0.16 -0.09 0.19 0.29 -0.09 -0.05 0.14 9 1 -0.05 0.16 -0.29 0.20 0.04 0.10 0.00 0.12 -0.27 10 1 0.02 0.09 -0.04 -0.06 -0.10 -0.24 -0.08 0.03 -0.30 11 1 0.02 0.09 -0.04 -0.06 -0.10 -0.24 0.08 -0.03 0.30 12 1 -0.05 0.16 -0.29 0.20 0.04 0.10 0.00 -0.12 0.27 13 1 0.06 -0.26 0.37 -0.26 0.06 0.06 0.15 0.21 -0.24 14 1 0.06 -0.26 0.37 -0.26 0.06 0.06 -0.15 -0.21 0.24 15 1 -0.03 0.13 -0.07 0.16 -0.17 -0.20 0.07 0.28 0.13 16 1 -0.03 0.13 -0.07 0.16 -0.17 -0.20 -0.07 -0.28 -0.13 4 5 6 AU AG AG Frequencies -- 221.3368 349.0357 395.3995 Red. masses -- 1.7693 2.4968 1.9856 Frc consts -- 0.0511 0.1792 0.1829 IR Inten -- 0.1591 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.00 -0.14 -0.07 -0.02 0.10 -0.02 0.01 2 6 0.04 -0.04 0.00 0.14 0.07 0.02 -0.10 0.02 -0.01 3 6 -0.02 -0.05 0.10 0.14 0.09 -0.04 0.09 -0.11 -0.06 4 6 -0.02 0.10 -0.10 0.09 -0.04 -0.04 0.09 -0.03 0.05 5 6 -0.02 0.10 -0.10 -0.09 0.04 0.04 -0.09 0.03 -0.05 6 6 -0.02 -0.05 0.10 -0.14 -0.09 0.04 -0.09 0.11 0.06 7 1 0.03 -0.24 0.18 -0.15 -0.17 0.16 0.08 -0.33 -0.02 8 1 0.03 -0.24 0.18 0.15 0.17 -0.16 -0.08 0.33 0.02 9 1 -0.07 -0.25 0.37 0.20 0.26 -0.25 0.15 -0.01 -0.15 10 1 -0.03 0.13 -0.16 0.05 0.03 -0.18 0.28 -0.03 0.18 11 1 -0.03 0.13 -0.16 -0.05 -0.03 0.18 -0.28 0.03 -0.18 12 1 -0.07 -0.25 0.37 -0.20 -0.26 0.25 -0.15 0.01 0.15 13 1 0.11 0.16 -0.26 -0.16 0.07 -0.24 0.36 0.13 -0.04 14 1 0.11 0.16 -0.26 0.16 -0.07 0.24 -0.36 -0.13 0.04 15 1 0.08 0.06 -0.13 -0.19 0.14 0.08 -0.01 -0.17 -0.09 16 1 0.08 0.06 -0.13 0.19 -0.14 -0.08 0.01 0.17 0.09 7 8 9 AU AG AU Frequencies -- 462.5593 625.6954 669.6264 Red. masses -- 1.9637 1.5544 1.4824 Frc consts -- 0.2475 0.3585 0.3916 IR Inten -- 2.9126 0.0000 20.0647 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.02 0.01 -0.03 -0.01 -0.03 -0.01 0.00 -0.02 2 6 0.10 0.02 0.01 0.03 0.01 0.03 -0.01 0.00 -0.02 3 6 -0.05 0.10 0.06 0.07 0.06 -0.11 0.00 -0.08 0.10 4 6 -0.07 -0.10 -0.04 0.01 0.04 -0.03 0.01 0.06 -0.03 5 6 -0.07 -0.10 -0.04 -0.01 -0.04 0.03 0.01 0.06 -0.03 6 6 -0.05 0.10 0.06 -0.07 -0.06 0.11 0.00 -0.08 0.10 7 1 0.08 -0.15 -0.22 -0.03 0.18 -0.46 -0.01 0.29 -0.40 8 1 0.08 -0.15 -0.22 0.03 -0.18 0.46 -0.01 0.29 -0.40 9 1 -0.04 0.16 -0.02 0.09 -0.12 0.18 -0.03 0.09 -0.19 10 1 -0.28 -0.09 -0.19 0.12 0.01 0.10 0.00 0.13 -0.16 11 1 -0.28 -0.09 -0.19 -0.12 -0.01 -0.10 0.00 0.13 -0.16 12 1 -0.04 0.16 -0.02 -0.09 0.12 -0.18 -0.03 0.09 -0.19 13 1 0.35 0.05 0.14 0.03 -0.17 0.26 -0.06 -0.19 0.24 14 1 0.35 0.05 0.14 -0.03 0.17 -0.26 -0.06 -0.19 0.24 15 1 0.07 -0.26 -0.10 0.17 -0.13 -0.04 0.20 0.00 -0.10 16 1 0.07 -0.26 -0.10 -0.17 0.13 0.04 0.20 0.00 -0.10 10 11 12 AU AG AU Frequencies -- 788.8728 938.4325 938.9747 Red. masses -- 1.2187 1.3542 2.1534 Frc consts -- 0.4469 0.7027 1.1186 IR Inten -- 4.0634 0.0000 0.6325 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 -0.03 0.06 -0.09 0.12 0.01 0.00 2 6 -0.01 -0.02 -0.01 0.03 -0.06 0.09 0.12 0.01 0.00 3 6 0.00 0.01 -0.04 0.02 0.01 -0.02 0.09 -0.03 -0.01 4 6 0.02 0.03 0.07 -0.03 0.04 -0.01 -0.17 0.00 -0.01 5 6 0.02 0.03 0.07 0.03 -0.04 0.01 -0.17 0.00 -0.01 6 6 0.00 0.01 -0.04 -0.02 -0.01 0.02 0.09 -0.03 -0.01 7 1 -0.01 0.00 0.12 -0.05 -0.39 0.32 0.16 0.40 0.28 8 1 -0.01 0.00 0.12 0.05 0.39 -0.32 0.16 0.40 0.28 9 1 -0.07 -0.05 -0.01 -0.07 -0.04 -0.01 -0.01 -0.07 -0.05 10 1 -0.08 0.25 -0.38 -0.09 0.03 -0.03 -0.21 -0.01 -0.01 11 1 -0.08 0.25 -0.38 0.09 -0.03 0.03 -0.21 -0.01 -0.01 12 1 -0.07 -0.05 -0.01 0.07 0.04 0.01 -0.01 -0.07 -0.05 13 1 -0.09 -0.03 -0.05 0.11 -0.18 0.40 -0.27 -0.14 -0.04 14 1 -0.09 -0.03 -0.05 -0.11 0.18 -0.40 -0.27 -0.14 -0.04 15 1 0.07 -0.49 0.03 0.01 0.02 0.01 -0.20 0.00 0.00 16 1 0.07 -0.49 0.03 -0.01 -0.02 -0.01 -0.20 0.00 0.00 13 14 15 AU AG AG Frequencies -- 940.0424 942.5106 1002.4913 Red. masses -- 1.3564 1.4138 1.8552 Frc consts -- 0.7062 0.7400 1.0985 IR Inten -- 72.7930 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.10 -0.06 0.00 0.05 0.05 0.03 0.01 2 6 0.00 -0.06 0.10 0.06 0.00 -0.05 -0.05 -0.03 -0.01 3 6 0.00 0.02 -0.03 0.03 -0.02 0.02 -0.05 0.05 -0.03 4 6 -0.01 0.00 0.00 -0.05 0.09 0.01 0.14 0.06 0.08 5 6 -0.01 0.00 0.00 0.05 -0.09 -0.01 -0.14 -0.06 -0.08 6 6 0.00 0.02 -0.03 -0.03 0.02 -0.02 0.05 -0.05 0.03 7 1 0.01 0.28 -0.40 -0.09 -0.23 -0.34 0.06 0.19 -0.09 8 1 0.01 0.28 -0.40 0.09 0.23 0.34 -0.06 -0.19 0.09 9 1 0.00 -0.01 0.01 -0.21 -0.09 -0.08 -0.19 0.06 -0.16 10 1 -0.01 0.00 -0.01 -0.24 0.08 -0.11 -0.03 0.13 -0.17 11 1 -0.01 0.00 -0.01 0.24 -0.08 0.11 0.03 -0.13 0.17 12 1 0.00 -0.01 0.01 0.21 0.09 0.08 0.19 -0.06 0.16 13 1 -0.01 0.26 -0.41 0.30 0.25 -0.08 0.03 -0.11 0.21 14 1 -0.01 0.26 -0.41 -0.30 -0.25 0.08 -0.03 0.11 -0.21 15 1 -0.02 -0.01 0.00 -0.08 0.07 0.04 -0.48 0.10 0.06 16 1 -0.02 -0.01 0.00 0.08 -0.07 -0.04 0.48 -0.10 -0.06 16 17 18 AG AU AG Frequencies -- 1033.9058 1036.0659 1043.0515 Red. masses -- 2.4687 1.0886 1.3268 Frc consts -- 1.5548 0.6885 0.8505 IR Inten -- 0.0000 19.6855 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.01 2 6 -0.03 0.01 0.00 0.01 -0.01 -0.01 0.00 0.01 -0.01 3 6 -0.01 -0.01 0.02 -0.01 -0.02 0.05 0.01 -0.05 0.08 4 6 0.06 0.20 -0.15 0.01 0.00 0.00 -0.02 0.04 -0.06 5 6 -0.06 -0.20 0.15 0.01 0.00 0.00 0.02 -0.04 0.06 6 6 0.01 0.01 -0.02 -0.01 -0.02 0.05 -0.01 0.05 -0.08 7 1 0.04 -0.02 0.27 0.01 -0.09 0.23 0.00 0.11 -0.15 8 1 -0.04 0.02 -0.27 0.01 -0.09 0.23 0.00 -0.11 0.15 9 1 0.01 -0.11 0.20 -0.08 0.27 -0.47 0.05 0.33 -0.48 10 1 0.26 0.24 -0.07 -0.06 -0.05 0.03 0.06 0.00 0.05 11 1 -0.26 -0.24 0.07 -0.06 -0.05 0.03 -0.06 0.00 -0.05 12 1 -0.01 0.11 -0.20 -0.08 0.27 -0.47 -0.05 -0.33 0.48 13 1 -0.07 0.10 -0.24 -0.06 0.15 -0.30 -0.03 -0.17 0.24 14 1 0.07 -0.10 0.24 -0.06 0.15 -0.30 0.03 0.17 -0.24 15 1 -0.02 -0.29 0.12 0.12 0.02 -0.03 0.08 -0.09 0.03 16 1 0.02 0.29 -0.12 0.12 0.02 -0.03 -0.08 0.09 -0.03 19 20 21 AU AG AU Frequencies -- 1067.9696 1203.3965 1250.9655 Red. masses -- 1.3419 2.0948 1.4140 Frc consts -- 0.9018 1.7873 1.3038 IR Inten -- 9.7075 0.0000 0.6919 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.02 0.07 -0.03 -0.02 0.05 -0.01 -0.01 2 6 0.03 -0.03 -0.02 -0.07 0.03 0.02 0.05 -0.01 -0.01 3 6 -0.06 0.06 0.00 0.11 -0.08 -0.05 -0.08 0.03 0.05 4 6 0.07 -0.01 0.00 -0.07 0.10 0.08 0.05 -0.03 -0.05 5 6 0.07 -0.01 0.00 0.07 -0.10 -0.08 0.05 -0.03 -0.05 6 6 -0.06 0.06 0.00 -0.11 0.08 0.05 -0.08 0.03 0.05 7 1 0.05 0.19 0.08 0.09 0.23 0.15 0.06 0.17 0.07 8 1 0.05 0.19 0.08 -0.09 -0.23 -0.15 0.06 0.17 0.07 9 1 -0.36 -0.17 0.11 0.32 0.00 0.00 -0.11 0.06 -0.02 10 1 -0.21 -0.18 0.11 -0.34 0.13 -0.15 0.43 0.10 -0.02 11 1 -0.21 -0.18 0.11 0.34 -0.13 0.15 0.43 0.10 -0.02 12 1 -0.36 -0.17 0.11 -0.32 0.00 0.00 -0.11 0.06 -0.02 13 1 -0.24 -0.17 -0.01 -0.23 -0.12 -0.08 -0.12 -0.07 -0.03 14 1 -0.24 -0.17 -0.01 0.23 0.12 0.08 -0.12 -0.07 -0.03 15 1 0.28 0.11 -0.07 -0.02 0.20 -0.03 -0.42 -0.15 0.11 16 1 0.28 0.11 -0.07 0.02 -0.20 0.03 -0.42 -0.15 0.11 22 23 24 AU AG AG Frequencies -- 1289.2242 1323.0933 1339.0361 Red. masses -- 1.2796 1.1066 1.2609 Frc consts -- 1.2531 1.1413 1.3321 IR Inten -- 6.4599 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 0.01 0.03 0.02 -0.02 0.06 0.04 2 6 -0.02 0.02 0.01 -0.01 -0.03 -0.02 0.02 -0.06 -0.04 3 6 0.03 -0.03 0.02 0.01 0.02 0.00 -0.04 0.04 0.03 4 6 0.06 0.06 -0.04 -0.02 -0.01 -0.04 -0.01 0.02 0.04 5 6 0.06 0.06 -0.04 0.02 0.01 0.04 0.01 -0.02 -0.04 6 6 0.03 -0.03 0.02 -0.01 -0.02 0.00 0.04 -0.04 -0.03 7 1 -0.03 -0.05 -0.09 0.02 0.06 0.03 -0.02 -0.03 -0.02 8 1 -0.03 -0.05 -0.09 -0.02 -0.06 -0.03 0.02 0.03 0.02 9 1 -0.17 -0.08 -0.08 0.24 0.09 0.09 0.47 0.25 0.15 10 1 -0.38 -0.21 0.14 -0.29 -0.23 0.15 0.17 0.17 -0.11 11 1 -0.38 -0.21 0.14 0.29 0.23 -0.15 -0.17 -0.17 0.11 12 1 -0.17 -0.08 -0.08 -0.24 -0.09 -0.09 -0.47 -0.25 -0.15 13 1 0.06 0.03 0.05 0.12 0.07 0.05 0.21 0.13 0.09 14 1 0.06 0.03 0.05 -0.12 -0.07 -0.05 -0.21 -0.13 -0.09 15 1 -0.39 -0.23 0.12 -0.34 -0.31 0.16 0.11 0.14 -0.07 16 1 -0.39 -0.23 0.12 0.34 0.31 -0.16 -0.11 -0.14 0.07 25 26 27 AU AG AG Frequencies -- 1343.0784 1384.6654 1474.2687 Red. masses -- 1.2434 1.4070 1.1804 Frc consts -- 1.3214 1.5894 1.5116 IR Inten -- 1.3811 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.04 0.01 0.01 0.01 0.01 0.02 0.01 2 6 0.00 -0.07 -0.04 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 3 6 -0.02 0.04 0.03 0.01 0.01 0.02 -0.06 -0.03 -0.03 4 6 0.02 0.03 0.00 0.12 0.04 -0.03 0.02 0.03 -0.01 5 6 0.02 0.03 0.00 -0.12 -0.04 0.03 -0.02 -0.03 0.01 6 6 -0.02 0.04 0.03 -0.01 -0.01 -0.02 0.06 0.03 0.03 7 1 -0.01 -0.05 -0.04 0.02 0.09 0.09 -0.05 -0.39 -0.25 8 1 -0.01 -0.05 -0.04 -0.02 -0.09 -0.09 0.05 0.39 0.25 9 1 0.50 0.25 0.16 0.00 0.01 0.02 0.17 0.05 0.04 10 1 -0.19 -0.07 0.04 -0.36 -0.27 0.19 -0.04 -0.11 0.17 11 1 -0.19 -0.07 0.04 0.36 0.27 -0.19 0.04 0.11 -0.17 12 1 0.50 0.25 0.16 0.00 -0.01 -0.02 -0.17 -0.05 -0.04 13 1 -0.26 -0.16 -0.10 0.12 0.07 0.02 -0.38 -0.12 -0.08 14 1 -0.26 -0.16 -0.10 -0.12 -0.07 -0.02 0.38 0.12 0.08 15 1 -0.06 -0.04 0.03 0.35 0.26 -0.13 -0.09 0.15 0.04 16 1 -0.06 -0.04 0.03 -0.35 -0.26 0.13 0.09 -0.15 -0.04 28 29 30 AU AG AU Frequencies -- 1476.8734 1508.9427 1523.4073 Red. masses -- 1.1822 1.1109 1.1072 Frc consts -- 1.5193 1.4903 1.5139 IR Inten -- 1.4666 0.0000 5.6357 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.02 0.00 0.01 0.01 0.00 0.01 0.00 2 6 0.01 0.03 0.02 0.00 -0.01 -0.01 0.00 0.01 0.00 3 6 0.07 0.04 0.02 -0.02 -0.01 0.00 0.01 0.01 0.00 4 6 -0.02 -0.03 0.00 0.05 -0.03 0.02 -0.05 0.04 -0.02 5 6 -0.02 -0.03 0.00 -0.05 0.03 -0.02 -0.05 0.04 -0.02 6 6 0.07 0.04 0.02 0.02 0.01 0.00 0.01 0.01 0.00 7 1 -0.05 -0.41 -0.26 -0.01 -0.12 -0.08 -0.01 -0.07 -0.05 8 1 -0.05 -0.41 -0.26 0.01 0.12 0.08 -0.01 -0.07 -0.05 9 1 -0.19 -0.06 -0.05 0.04 0.03 0.00 -0.01 -0.02 0.01 10 1 0.06 0.07 -0.10 -0.27 0.09 -0.39 0.24 -0.11 0.41 11 1 0.06 0.07 -0.10 0.27 -0.09 0.39 0.24 -0.11 0.41 12 1 -0.19 -0.06 -0.05 -0.04 -0.03 0.00 -0.01 -0.02 0.01 13 1 -0.40 -0.12 -0.08 -0.12 -0.04 -0.01 -0.08 -0.03 -0.01 14 1 -0.40 -0.12 -0.08 0.12 0.04 0.01 -0.08 -0.03 -0.01 15 1 -0.06 0.10 0.02 0.23 -0.40 -0.13 0.22 -0.42 -0.13 16 1 -0.06 0.10 0.02 -0.23 0.40 0.13 0.22 -0.42 -0.13 31 32 33 AG AU AG Frequencies -- 1731.4167 1734.6689 3022.0430 Red. masses -- 4.4403 4.4905 1.0618 Frc consts -- 7.8426 7.9612 5.7134 IR Inten -- 0.0000 18.1748 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.17 0.11 0.16 0.17 0.11 0.00 0.00 0.00 2 6 -0.16 -0.17 -0.11 0.16 0.17 0.11 0.00 0.00 0.00 3 6 0.21 0.17 0.11 -0.21 -0.17 -0.11 0.00 0.00 0.00 4 6 -0.03 -0.02 -0.01 0.05 0.02 0.01 -0.03 0.02 -0.04 5 6 0.03 0.02 0.01 0.05 0.02 0.01 0.03 -0.02 0.04 6 6 -0.21 -0.17 -0.11 -0.21 -0.17 -0.11 0.00 0.00 0.00 7 1 0.15 -0.24 -0.15 0.15 -0.24 -0.15 0.00 0.00 0.00 8 1 -0.15 0.24 0.15 0.15 -0.24 -0.15 0.00 0.00 0.00 9 1 -0.29 0.02 0.00 0.30 -0.01 0.00 0.00 -0.01 -0.01 10 1 0.11 0.03 0.01 -0.13 -0.04 0.00 0.10 -0.26 -0.16 11 1 -0.11 -0.03 -0.01 -0.13 -0.04 0.00 -0.10 0.26 0.16 12 1 0.29 -0.02 0.00 0.30 -0.01 0.00 0.00 0.01 0.01 13 1 -0.36 0.02 0.01 -0.36 0.03 0.01 0.00 -0.01 0.00 14 1 0.36 -0.02 -0.01 -0.36 0.03 0.01 0.00 0.01 0.00 15 1 0.10 0.03 -0.02 0.07 0.00 0.00 -0.21 0.02 -0.59 16 1 -0.10 -0.03 0.02 0.07 0.00 0.00 0.21 -0.02 0.59 34 35 36 AU AG AU Frequencies -- 3031.5888 3060.4715 3080.4280 Red. masses -- 1.0612 1.0984 1.1026 Frc consts -- 5.7464 6.0614 6.1643 IR Inten -- 53.4973 0.0000 35.6812 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 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 0.01 0.00 4 6 0.03 -0.03 0.03 0.01 -0.04 -0.05 0.01 -0.04 -0.05 5 6 0.03 -0.03 0.03 -0.01 0.04 0.05 0.01 -0.04 -0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 9 1 0.00 -0.01 0.00 0.02 -0.04 -0.03 0.05 -0.09 -0.06 10 1 -0.12 0.31 0.19 -0.20 0.52 0.29 -0.18 0.48 0.27 11 1 -0.12 0.31 0.19 0.20 -0.52 -0.29 -0.18 0.48 0.27 12 1 0.00 -0.01 0.00 -0.02 0.04 0.03 0.05 -0.09 -0.06 13 1 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 14 1 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 15 1 -0.20 0.02 -0.56 -0.11 0.02 -0.29 0.13 -0.02 0.35 16 1 -0.20 0.02 -0.56 0.11 -0.02 0.29 0.13 -0.02 0.35 37 38 39 AG AU AU Frequencies -- 3135.5088 3136.6248 3155.5412 Red. masses -- 1.0835 1.0835 1.0662 Frc consts -- 6.2762 6.2805 6.2550 IR Inten -- 0.0000 56.3248 14.7436 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.04 -0.02 2 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.04 -0.02 3 6 0.02 -0.04 -0.03 0.02 -0.04 -0.03 0.00 0.01 0.01 4 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 6 6 -0.02 0.04 0.03 0.02 -0.04 -0.03 0.00 0.01 0.01 7 1 -0.17 0.02 0.01 0.16 -0.02 -0.01 0.41 -0.04 -0.02 8 1 0.17 -0.02 -0.01 0.16 -0.02 -0.01 0.41 -0.04 -0.02 9 1 -0.28 0.52 0.33 -0.28 0.51 0.33 0.07 -0.12 -0.08 10 1 -0.02 0.03 0.02 -0.03 0.09 0.05 0.00 -0.01 0.00 11 1 0.02 -0.03 -0.02 -0.03 0.09 0.05 0.00 -0.01 0.00 12 1 0.28 -0.52 -0.33 -0.28 0.51 0.33 0.07 -0.12 -0.08 13 1 0.04 -0.07 -0.05 -0.04 0.07 0.04 -0.21 0.43 0.27 14 1 -0.04 0.07 0.05 -0.04 0.07 0.04 -0.21 0.43 0.27 15 1 -0.01 0.00 -0.03 0.02 0.00 0.05 -0.01 0.00 -0.01 16 1 0.01 0.00 0.03 0.02 0.00 0.05 -0.01 0.00 -0.01 40 41 42 AG AG AU Frequencies -- 3155.7949 3233.7433 3233.7704 Red. masses -- 1.0664 1.1155 1.1155 Frc consts -- 6.2575 6.8727 6.8729 IR Inten -- 0.0000 0.0000 45.4554 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.02 -0.06 0.03 0.02 -0.06 0.03 0.02 2 6 0.02 0.04 0.02 0.06 -0.03 -0.02 -0.06 0.03 0.02 3 6 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.00 7 1 0.40 -0.04 -0.02 0.55 -0.04 -0.02 0.55 -0.04 -0.02 8 1 -0.40 0.04 0.02 -0.55 0.04 0.02 0.55 -0.04 -0.02 9 1 -0.07 0.13 0.08 -0.03 0.06 0.04 0.03 -0.06 -0.04 10 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 11 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 12 1 0.07 -0.13 -0.08 0.03 -0.06 -0.04 0.03 -0.06 -0.04 13 1 -0.21 0.43 0.27 0.15 -0.34 -0.21 0.15 -0.34 -0.21 14 1 0.21 -0.43 -0.27 -0.15 0.34 0.21 0.15 -0.34 -0.21 15 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 -- 110.799161352.483861373.51636 X 0.88659 -0.40926 0.21553 Y 0.46253 0.78852 -0.40534 Z -0.00406 0.45906 0.88839 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78172 0.06404 0.06306 Rotational constants (GHZ): 16.28840 1.33439 1.31396 Zero-point vibrational energy 374185.5 (Joules/Mol) 89.43247 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.05 113.89 175.86 318.45 502.18 (Kelvin) 568.89 665.52 900.24 963.44 1135.01 1350.19 1350.97 1352.51 1356.06 1442.36 1487.56 1490.67 1500.72 1536.57 1731.42 1799.86 1854.90 1903.63 1926.57 1932.39 1992.22 2121.14 2124.89 2171.03 2191.84 2491.12 2495.80 4348.04 4361.77 4403.33 4432.04 4511.29 4512.90 4540.11 4540.48 4652.63 4652.67 Zero-point correction= 0.142520 (Hartree/Particle) Thermal correction to Energy= 0.149868 Thermal correction to Enthalpy= 0.150812 Thermal correction to Gibbs Free Energy= 0.110922 Sum of electronic and zero-point Energies= -234.469195 Sum of electronic and thermal Energies= -234.461847 Sum of electronic and thermal Enthalpies= -234.460903 Sum of electronic and thermal Free Energies= -234.500793 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.043 25.451 83.955 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.266 19.490 18.003 Vibration 1 0.599 1.967 4.070 Vibration 2 0.600 1.963 3.912 Vibration 3 0.610 1.931 3.065 Vibration 4 0.648 1.809 1.948 Vibration 5 0.726 1.577 1.171 Vibration 6 0.762 1.480 0.980 Vibration 7 0.820 1.333 0.759 Q Log10(Q) Ln(Q) Total Bot 0.953790D-51 -51.020547 -117.479151 Total V=0 0.341847D+15 14.533832 33.465386 Vib (Bot) 0.200936D-63 -63.696942 -146.667629 Vib (Bot) 1 0.282352D+01 0.450791 1.037984 Vib (Bot) 2 0.260205D+01 0.415316 0.956301 Vib (Bot) 3 0.167101D+01 0.222980 0.513430 Vib (Bot) 4 0.893176D+00 -0.049063 -0.112972 Vib (Bot) 5 0.528928D+00 -0.276603 -0.636902 Vib (Bot) 6 0.452288D+00 -0.344585 -0.793436 Vib (Bot) 7 0.366932D+00 -0.435415 -1.002580 Vib (V=0) 0.720174D+02 1.857437 4.276908 Vib (V=0) 1 0.336745D+01 0.527301 1.214155 Vib (V=0) 2 0.314966D+01 0.498263 1.147293 Vib (V=0) 3 0.224421D+01 0.351064 0.808356 Vib (V=0) 4 0.152360D+01 0.182872 0.421078 Vib (V=0) 5 0.122785D+01 0.089145 0.205265 Vib (V=0) 6 0.117421D+01 0.069747 0.160599 Vib (V=0) 7 0.112019D+01 0.049293 0.113501 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162404D+06 5.210598 11.997844 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002616 0.000021792 -0.000000510 2 6 -0.000002616 -0.000021792 0.000000510 3 6 0.000021015 -0.000003427 0.000029066 4 6 -0.000020882 0.000016382 -0.000022350 5 6 0.000020882 -0.000016382 0.000022350 6 6 -0.000021015 0.000003427 -0.000029066 7 1 -0.000004009 -0.000008044 -0.000001746 8 1 0.000004009 0.000008044 0.000001746 9 1 -0.000006282 -0.000006053 -0.000004113 10 1 0.000005969 -0.000004734 -0.000003844 11 1 -0.000005969 0.000004734 0.000003844 12 1 0.000006282 0.000006053 0.000004113 13 1 0.000000674 -0.000007694 0.000006533 14 1 -0.000000674 0.000007694 -0.000006533 15 1 0.000002019 0.000009302 0.000000757 16 1 -0.000002019 -0.000009302 -0.000000757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029066 RMS 0.000011950 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. Eigenvalues --- 0.00051 0.00067 0.00137 0.00356 0.01126 Eigenvalues --- 0.01257 0.01455 0.02852 0.02994 0.03452 Eigenvalues --- 0.04582 0.04836 0.06023 0.06194 0.06664 Eigenvalues --- 0.07626 0.08236 0.08788 0.08871 0.11724 Eigenvalues --- 0.13023 0.14214 0.15233 0.17127 0.17255 Eigenvalues --- 0.20254 0.21389 0.24102 0.30966 0.43243 Eigenvalues --- 0.51031 0.58328 0.58601 0.69786 0.74493 Eigenvalues --- 0.81626 0.82352 0.84119 0.95168 0.96754 Eigenvalues --- 1.48161 1.48181 Angle between quadratic step and forces= 67.72 degrees. ClnCor: largest displacement from symmetrization is 4.37D-11 for atom 14. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 0.000000 -0.000003 -0.000005 -0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.92424 0.00000 0.00000 0.00005 0.00004 -4.92420 Y1 -2.81444 0.00002 0.00000 0.00013 0.00016 -2.81428 Z1 -0.43964 0.00000 0.00000 -0.00011 -0.00013 -0.43977 X2 4.92424 0.00000 0.00000 -0.00005 -0.00004 4.92420 Y2 2.81444 -0.00002 0.00000 -0.00013 -0.00016 2.81428 Z2 0.43964 0.00000 0.00000 0.00011 0.00013 0.43977 X3 3.42254 0.00002 0.00000 -0.00003 -0.00002 3.42252 Y3 1.12280 0.00000 0.00000 -0.00006 -0.00008 1.12272 Z3 -0.67094 0.00003 0.00000 0.00000 0.00002 -0.67092 X4 0.58075 -0.00002 0.00000 -0.00008 -0.00007 0.58068 Y4 1.17886 0.00002 0.00000 0.00001 0.00000 1.17886 Z4 -0.64247 -0.00002 0.00000 -0.00010 -0.00010 -0.64257 X5 -0.58075 0.00002 0.00000 0.00008 0.00007 -0.58068 Y5 -1.17886 -0.00002 0.00000 -0.00001 0.00000 -1.17886 Z5 0.64247 0.00002 0.00000 0.00010 0.00010 0.64257 X6 -3.42254 -0.00002 0.00000 0.00003 0.00002 -3.42252 Y6 -1.12280 0.00000 0.00000 0.00006 0.00008 -1.12272 Z6 0.67094 -0.00003 0.00000 0.00000 -0.00002 0.67092 X7 -6.97104 0.00000 0.00000 0.00003 0.00001 -6.97102 Y7 -2.66344 -0.00001 0.00000 -0.00012 -0.00008 -2.66352 Z7 -0.36163 0.00000 0.00000 -0.00008 -0.00012 -0.36175 X8 6.97104 0.00000 0.00000 -0.00003 -0.00001 6.97102 Y8 2.66344 0.00001 0.00000 0.00012 0.00008 2.66352 Z8 0.36163 0.00000 0.00000 0.00008 0.00012 0.36175 X9 4.27638 -0.00001 0.00000 -0.00019 -0.00018 4.27620 Y9 -0.46362 -0.00001 0.00000 0.00001 -0.00001 -0.46363 Z9 -1.67676 0.00000 0.00000 -0.00026 -0.00024 -1.67700 X10 -0.07705 0.00001 0.00000 -0.00004 -0.00003 -0.07707 Y10 2.89350 0.00000 0.00000 0.00000 0.00000 2.89350 Z10 0.32303 0.00000 0.00000 -0.00011 -0.00011 0.32292 X11 0.07705 -0.00001 0.00000 0.00004 0.00003 0.07707 Y11 -2.89350 0.00000 0.00000 0.00000 0.00000 -2.89350 Z11 -0.32303 0.00000 0.00000 0.00011 0.00011 -0.32292 X12 -4.27638 0.00001 0.00000 0.00019 0.00018 -4.27620 Y12 0.46362 0.00001 0.00000 -0.00001 0.00001 0.46363 Z12 1.67676 0.00000 0.00000 0.00026 0.00024 1.67700 X13 -4.16227 0.00000 0.00000 0.00013 0.00012 -4.16216 Y13 -4.42580 -0.00001 0.00000 0.00008 0.00011 -4.42570 Z13 -1.46643 0.00001 0.00000 0.00001 -0.00001 -1.46644 X14 4.16227 0.00000 0.00000 -0.00013 -0.00012 4.16216 Y14 4.42580 0.00001 0.00000 -0.00008 -0.00011 4.42570 Z14 1.46643 -0.00001 0.00000 -0.00001 0.00001 1.46644 X15 0.13987 0.00000 0.00000 0.00015 0.00013 0.14000 Y15 -1.27846 0.00001 0.00000 0.00020 0.00020 -1.27826 Z15 2.58912 0.00000 0.00000 0.00007 0.00007 2.58919 X16 -0.13987 0.00000 0.00000 -0.00015 -0.00013 -0.14000 Y16 1.27846 -0.00001 0.00000 -0.00020 -0.00020 1.27826 Z16 -2.58912 0.00000 0.00000 -0.00007 -0.00007 -2.58919 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000237 0.001800 YES RMS Displacement 0.000107 0.001200 YES Predicted change in Energy=-1.283590D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-03|Freq|RB3LYP|6-31G(d)|C6H10|RW507|11-Feb-2010|0|| # freq b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,-2 .60579509,-1.48933704,-0.23264937|C,2.60579509,1.48933704,0.23264937|C ,1.81112992,0.59415755,-0.35504447|C,0.30732207,0.62382403,-0.33998012 |C,-0.30732207,-0.62382403,0.33998012|C,-1.81112992,-0.59415755,0.3550 4447|H,-3.68891336,-1.40943128,-0.19136653|H,3.68891336,1.40943128,0.1 9136653|H,2.26296432,-0.2453383,-0.88730442|H,-0.04077103,1.53117608,0 .17093839|H,0.04077103,-1.53117608,-0.17093839|H,-2.26296432,0.2453383 ,0.88730442|H,-2.20258078,-2.34203408,-0.77600181|H,2.20258078,2.34203 408,0.77600181|H,0.07401499,-0.6765316,1.3701031|H,-0.07401499,0.67653 16,-1.3701031||Version=IA32W-G09RevA.02|State=1-AG|HF=-234.6117149|RMS D=4.453e-009|RMSF=1.195e-005|ZeroPoint=0.1425197|Thermal=0.1498677|Dip ole=0.,0.,0.|DipoleDeriv=-0.0562596,-0.1267955,-0.0428111,-0.0834288,- 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0,0.00005656,0.00012620,-0.00009156,-0.00007284,0.00007616,-0.00012939 ,-0.00072620,0.00005056,0.00042222,-0.00482728,0.00029238,-0.01412071, -0.00004247,0.00009671,0.00099818,0.00009054,0.00006061,-0.00015728,0. 00000504,0.00001478,0.00001882,0.00008226,0.00027440,-0.00009362,0.001 43657,0.00296270,0.00000458,0.08842674,-0.01086353,0.29436189||-0.0000 0262,-0.00002179,0.00000051,0.00000262,0.00002179,-0.00000051,-0.00002 101,0.00000343,-0.00002907,0.00002088,-0.00001638,0.00002235,-0.000020 88,0.00001638,-0.00002235,0.00002101,-0.00000343,0.00002907,0.00000401 ,0.00000804,0.00000175,-0.00000401,-0.00000804,-0.00000175,0.00000628, 0.00000605,0.00000411,-0.00000597,0.00000473,0.00000384,0.00000597,-0. 00000473,-0.00000384,-0.00000628,-0.00000605,-0.00000411,-0.00000067,0 .00000769,-0.00000653,0.00000067,-0.00000769,0.00000653,-0.00000202,-0 .00000930,-0.00000076,0.00000202,0.00000930,0.00000076|||@ It takes a long time to grow an old friend. -- John Leonard Job cpu time: 0 days 0 hours 9 minutes 4.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 11 15:53:54 2010.