Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 872. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\Part 1\JS_REACT_ANIT_FREQ .chk Default route: MaxDisk=10GB --------------------------------- # 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=2,140=1/1,2,3; 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; ------------------ JS_anti_react_FREQ ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.54387 -0.16975 0.5274 H -0.64951 -1.24674 0.60256 H -0.21005 0.19759 1.49283 C 0.54387 0.16975 -0.5274 H 0.64951 1.24674 -0.60256 H 0.21005 -0.19759 -1.49283 C 1.8702 -0.45418 -0.16909 H 1.89026 -1.53091 -0.16536 C -1.8702 0.45418 0.16909 H -1.89026 1.53091 0.16536 C -2.95624 -0.21895 -0.14653 C 2.95624 0.21895 0.14653 H -2.97488 -1.29341 -0.15382 H -3.87296 0.27455 -0.40775 H 3.87296 -0.27455 0.40775 H 2.97488 1.29341 0.15382 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 -0.543872 -0.169748 0.527397 2 1 0 -0.649511 -1.246742 0.602559 3 1 0 -0.210047 0.197587 1.492832 4 6 0 0.543872 0.169748 -0.527397 5 1 0 0.649511 1.246742 -0.602559 6 1 0 0.210047 -0.197587 -1.492832 7 6 0 1.870201 -0.454176 -0.169087 8 1 0 1.890260 -1.530907 -0.165356 9 6 0 -1.870201 0.454176 0.169087 10 1 0 -1.890260 1.530907 0.165356 11 6 0 -2.956243 -0.218949 -0.146530 12 6 0 2.956243 0.218949 0.146530 13 1 0 -2.974882 -1.293409 -0.153823 14 1 0 -3.872959 0.274552 -0.407748 15 1 0 3.872959 -0.274552 0.407748 16 1 0 2.974882 1.293409 0.153823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084770 0.000000 3 H 1.085559 1.752655 0.000000 4 C 1.552751 2.169656 2.156500 0.000000 5 H 2.169656 3.058959 2.496043 1.084770 0.000000 6 H 2.156500 2.496043 3.040860 1.085559 1.752655 7 C 2.528584 2.751826 2.741204 1.508912 2.138014 8 H 2.873614 2.668498 3.185682 2.199105 3.073425 9 C 1.508912 2.138014 2.138750 2.528584 2.751826 10 H 2.199105 3.073425 2.522509 2.873614 2.668498 11 C 2.505221 2.634104 3.225307 3.542167 3.918887 12 C 3.542167 3.918887 3.440694 2.505221 2.634104 13 H 2.763419 2.445740 3.546668 3.829101 4.448590 14 H 3.486362 3.704817 4.127354 4.419694 4.629885 15 H 4.419694 4.629885 4.251031 3.486362 3.704817 16 H 3.829101 4.448590 3.624575 2.763419 2.445740 6 7 8 9 10 6 H 0.000000 7 C 2.138750 0.000000 8 H 2.522509 1.076924 0.000000 9 C 2.741204 3.863945 4.265381 0.000000 10 H 3.185682 4.265381 4.876106 1.076924 0.000000 11 C 3.440694 4.832225 5.020974 1.316130 2.072580 12 C 3.225307 1.316130 2.072580 4.832225 5.020974 13 H 3.624575 4.917253 4.870949 2.092521 3.042210 14 H 4.251031 5.794126 6.044264 2.091899 2.416189 15 H 4.127354 2.091899 2.416189 5.794126 6.044264 16 H 3.546668 2.092521 3.042210 4.917253 4.870949 11 12 13 14 15 11 C 0.000000 12 C 5.935919 0.000000 13 H 1.074646 6.128269 0.000000 14 H 1.073381 6.851884 1.824698 0.000000 15 H 6.851884 1.073381 6.945960 7.808060 0.000000 16 H 6.128269 1.074646 6.495072 6.945960 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 -0.543872 -0.169748 0.527397 2 1 0 -0.649511 -1.246742 0.602559 3 1 0 -0.210047 0.197587 1.492832 4 6 0 0.543872 0.169748 -0.527397 5 1 0 0.649511 1.246742 -0.602559 6 1 0 0.210047 -0.197587 -1.492832 7 6 0 1.870201 -0.454176 -0.169087 8 1 0 1.890260 -1.530907 -0.165356 9 6 0 -1.870201 0.454176 0.169087 10 1 0 -1.890260 1.530907 0.165356 11 6 0 -2.956243 -0.218949 -0.146530 12 6 0 2.956243 0.218949 0.146530 13 1 0 -2.974882 -1.293409 -0.153823 14 1 0 -3.872959 0.274552 -0.407748 15 1 0 3.872959 -0.274552 0.407748 16 1 0 2.974882 1.293409 0.153823 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053313 1.3639167 1.3466841 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0977044098 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.692535279 A.U. after 11 cycles NFock= 11 Conv=0.41D-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 symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.10D+01 2.73D+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= 9.66D-01 2.22D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.61D-01 1.42D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 3.61D-03 1.12D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.12D-05 1.43D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 5.03D-07 1.31D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.74D-09 1.34D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 2.24D-11 9.49D-07. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.41D-13 1.13D-07. InvSVY: IOpt=1 It= 1 EMax= 1.73D-15 Solved reduced A of dimension 27 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.81D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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 symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.82D-02 5.01D-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= 2.52D-03 1.44D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 4.79D-05 2.09D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 4.52D-07 1.02D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 3.55D-09 9.88D-06. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 3.40D-11 7.02D-07. 19 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 2.72D-13 8.73D-08. 1 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 1.96D-15 5.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.39D-16 Solved reduced A of dimension 164 with 27 vectors. Isotropic polarizability for W= 0.000000 57.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -11.17254 -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 2.22784 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462989 0.391661 0.382656 0.234554 -0.043498 -0.049134 2 H 0.391661 0.499274 -0.022574 -0.043498 0.002813 -0.001045 3 H 0.382656 -0.022574 0.500985 -0.049134 -0.001045 0.003368 4 C 0.234554 -0.043498 -0.049134 5.462989 0.391661 0.382656 5 H -0.043498 0.002813 -0.001045 0.391661 0.499274 -0.022574 6 H -0.049134 -0.001045 0.003368 0.382656 -0.022574 0.500985 7 C -0.082180 -0.000107 0.000959 0.273842 -0.049644 -0.045509 8 H -0.000137 0.001403 0.000209 -0.040147 0.002211 -0.000553 9 C 0.273842 -0.049644 -0.045509 -0.082180 -0.000107 0.000959 10 H -0.040147 0.002211 -0.000553 -0.000137 0.001403 0.000209 11 C -0.080102 0.001785 0.000950 0.000763 0.000182 0.000918 12 C 0.000763 0.000182 0.000918 -0.080102 0.001785 0.000950 13 H -0.001951 0.002263 0.000058 0.000056 0.000003 0.000062 14 H 0.002628 0.000055 -0.000059 -0.000070 0.000000 -0.000010 15 H -0.000070 0.000000 -0.000010 0.002628 0.000055 -0.000059 16 H 0.000056 0.000003 0.000062 -0.001951 0.002263 0.000058 7 8 9 10 11 12 1 C -0.082180 -0.000137 0.273842 -0.040147 -0.080102 0.000763 2 H -0.000107 0.001403 -0.049644 0.002211 0.001785 0.000182 3 H 0.000959 0.000209 -0.045509 -0.000553 0.000950 0.000918 4 C 0.273842 -0.040147 -0.082180 -0.000137 0.000763 -0.080102 5 H -0.049644 0.002211 -0.000107 0.001403 0.000182 0.001785 6 H -0.045509 -0.000553 0.000959 0.000209 0.000918 0.000950 7 C 5.268853 0.398238 0.004460 -0.000032 -0.000055 0.544571 8 H 0.398238 0.459301 -0.000032 0.000000 0.000002 -0.040980 9 C 0.004460 -0.000032 5.268853 0.398238 0.544571 -0.000055 10 H -0.000032 0.000000 0.398238 0.459301 -0.040980 0.000002 11 C -0.000055 0.000002 0.544571 -0.040980 5.195556 0.000000 12 C 0.544571 -0.040980 -0.000055 0.000002 0.000000 5.195556 13 H -0.000001 0.000000 -0.054808 0.002310 0.399805 0.000000 14 H 0.000001 0.000000 -0.051141 -0.002115 0.396010 0.000000 15 H -0.051141 -0.002115 0.000001 0.000000 0.000000 0.396010 16 H -0.054808 0.002310 -0.000001 0.000000 0.000000 0.399805 13 14 15 16 1 C -0.001951 0.002628 -0.000070 0.000056 2 H 0.002263 0.000055 0.000000 0.000003 3 H 0.000058 -0.000059 -0.000010 0.000062 4 C 0.000056 -0.000070 0.002628 -0.001951 5 H 0.000003 0.000000 0.000055 0.002263 6 H 0.000062 -0.000010 -0.000059 0.000058 7 C -0.000001 0.000001 -0.051141 -0.054808 8 H 0.000000 0.000000 -0.002115 0.002310 9 C -0.054808 -0.051141 0.000001 -0.000001 10 H 0.002310 -0.002115 0.000000 0.000000 11 C 0.399805 0.396010 0.000000 0.000000 12 C 0.000000 0.000000 0.396010 0.399805 13 H 0.469532 -0.021668 0.000000 0.000000 14 H -0.021668 0.466151 0.000000 0.000000 15 H 0.000000 0.000000 0.466151 -0.021668 16 H 0.000000 0.000000 -0.021668 0.469532 Mulliken charges: 1 1 C -0.451931 2 H 0.215216 3 H 0.228721 4 C -0.451931 5 H 0.215216 6 H 0.228721 7 C -0.207448 8 H 0.220290 9 C -0.207448 10 H 0.220290 11 C -0.419405 12 C -0.419405 13 H 0.204339 14 H 0.210218 15 H 0.210218 16 H 0.204339 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007994 4 C -0.007994 7 C 0.012842 9 C 0.012842 11 C -0.004848 12 C -0.004848 APT charges: 1 1 C 0.081290 2 H -0.020739 3 H -0.018766 4 C 0.081290 5 H -0.020739 6 H -0.018766 7 C 0.024144 8 H 0.011292 9 C 0.024144 10 H 0.011292 11 C -0.143437 12 C -0.143437 13 H 0.036942 14 H 0.029274 15 H 0.029274 16 H 0.036942 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.041785 4 C 0.041785 7 C 0.035436 9 C 0.035436 11 C -0.077221 12 C -0.077221 Electronic spatial extent (au): = 910.2376 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= -38.8996 YY= -36.1946 ZZ= -42.0928 XY= 0.0380 XZ= 1.6270 YZ= 0.2382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1628 YY= 2.8677 ZZ= -3.0305 XY= 0.0380 XZ= 1.6270 YZ= 0.2382 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= -1018.0950 YYYY= -93.2289 ZZZZ= -87.8182 XXXY= -3.9000 XXXZ= 36.2174 YYYX= 1.7142 YYYZ= 0.1251 ZZZX= 1.0229 ZZZY= 1.3287 XXYY= -183.1996 XXZZ= -217.8857 YYZZ= -33.4076 XXYZ= -1.2368 YYXZ= 0.6187 ZZXY= 0.2038 N-N= 2.130977044098D+02 E-N=-9.643706196532D+02 KE= 2.312831642424D+02 Symmetry AG KE= 1.171603307562D+02 Symmetry AU KE= 1.141228334863D+02 Exact polarizability: 85.791 10.679 54.907 11.169 2.520 32.642 Approx polarizability: 61.361 9.976 50.810 9.479 3.057 29.387 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 --- -5.6505 -2.3570 -2.0852 0.0004 0.0004 0.0007 Low frequencies --- 71.1939 85.6856 116.1447 Diagonal vibrational polarizability: 1.3848300 0.6885789 4.7875834 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 0.0000000 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 -- 71.1939 85.6856 116.1447 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 12.3537 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 -0.04 -0.03 0.12 0.00 0.18 0.07 0.06 0.09 0.10 2 1 -0.06 -0.03 0.09 0.11 0.18 0.16 0.07 0.10 0.28 3 1 -0.04 -0.05 0.13 -0.06 0.30 0.04 0.18 0.25 -0.01 4 6 -0.04 -0.03 0.12 0.00 0.18 0.07 -0.06 -0.09 -0.10 5 1 -0.06 -0.03 0.09 0.11 0.18 0.16 -0.07 -0.10 -0.28 6 1 -0.04 -0.05 0.13 -0.06 0.30 0.04 -0.18 -0.25 0.01 7 6 -0.02 0.00 0.10 -0.06 0.00 -0.04 -0.03 -0.04 -0.12 8 1 -0.06 0.00 0.33 -0.20 -0.01 -0.13 0.06 -0.04 -0.29 9 6 -0.02 0.00 0.10 -0.06 0.00 -0.04 0.03 0.04 0.12 10 1 -0.06 0.00 0.33 -0.20 -0.01 -0.13 -0.06 0.04 0.29 11 6 0.05 0.03 -0.21 0.05 -0.18 -0.03 0.13 -0.02 -0.10 12 6 0.05 0.03 -0.21 0.05 -0.18 -0.03 -0.13 0.02 0.10 13 1 0.10 0.03 -0.45 0.20 -0.18 0.06 0.24 -0.02 -0.27 14 1 0.07 0.05 -0.24 -0.01 -0.33 -0.12 0.11 -0.07 -0.11 15 1 0.07 0.05 -0.24 -0.01 -0.33 -0.12 -0.11 0.07 0.11 16 1 0.10 0.03 -0.45 0.20 -0.18 0.06 -0.24 0.02 0.27 4 5 6 AU AG AG Frequencies -- 248.8347 376.4972 444.6729 Red. masses -- 1.7818 2.5306 1.9625 Frc consts -- 0.0650 0.2114 0.2286 IR Inten -- 0.4340 0.0000 0.0000 Raman Activ -- 0.0000 11.2644 6.8855 Depolar (P) -- 0.0000 0.4791 0.5543 Depolar (U) -- 0.0000 0.6479 0.7133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.14 0.06 -0.08 0.00 0.07 -0.03 0.08 2 1 -0.04 -0.03 0.20 0.04 -0.09 -0.17 0.23 -0.04 0.24 3 1 -0.10 0.05 0.13 0.10 -0.22 0.04 0.09 0.18 -0.01 4 6 -0.03 -0.04 0.14 -0.06 0.08 0.00 -0.07 0.03 -0.08 5 1 -0.04 -0.03 0.20 -0.04 0.09 0.17 -0.23 0.04 -0.24 6 1 -0.10 0.05 0.13 -0.10 0.22 -0.04 -0.09 -0.18 0.01 7 6 0.04 -0.02 -0.10 -0.17 0.00 0.04 -0.03 0.15 -0.02 8 1 0.17 -0.01 -0.41 -0.29 0.00 0.28 -0.14 0.14 0.10 9 6 0.04 -0.02 -0.10 0.17 0.00 -0.04 0.03 -0.15 0.02 10 1 0.17 -0.01 -0.41 0.29 0.00 -0.28 0.14 -0.14 -0.10 11 6 -0.01 0.04 -0.03 0.16 0.00 0.02 -0.07 0.05 -0.04 12 6 -0.01 0.04 -0.03 -0.16 0.00 -0.02 0.07 -0.05 0.04 13 1 -0.16 0.04 0.27 0.12 0.00 0.28 -0.37 0.05 0.02 14 1 0.09 0.10 -0.27 0.21 -0.02 -0.17 0.09 0.29 -0.15 15 1 0.09 0.10 -0.27 -0.21 0.02 0.17 -0.09 -0.29 0.15 16 1 -0.16 0.04 0.27 -0.12 0.00 -0.28 0.37 -0.05 -0.02 7 8 9 AU AG AU Frequencies -- 505.5427 682.2960 744.7828 Red. masses -- 1.9492 1.5748 1.4537 Frc consts -- 0.2935 0.4319 0.4751 IR Inten -- 2.7357 0.0000 32.9093 Raman Activ -- 0.0000 23.8543 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 0.06 0.01 -0.03 -0.02 0.06 0.03 0.03 -0.05 2 1 0.29 0.06 0.20 -0.10 -0.02 -0.10 0.07 0.01 -0.21 3 1 0.05 0.28 -0.06 0.09 -0.18 0.08 0.16 -0.14 -0.03 4 6 0.10 0.06 0.01 0.03 0.02 -0.06 0.03 0.03 -0.05 5 1 0.29 0.06 0.20 0.10 0.02 0.10 0.07 0.01 -0.21 6 1 0.05 0.28 -0.06 -0.09 0.18 -0.08 0.16 -0.14 -0.03 7 6 0.00 -0.13 0.00 0.09 -0.04 -0.10 -0.04 -0.02 0.12 8 1 -0.02 -0.13 0.10 0.03 -0.04 0.21 0.01 -0.01 -0.18 9 6 0.00 -0.13 0.00 -0.09 0.04 0.10 -0.04 -0.02 0.12 10 1 -0.02 -0.13 0.10 -0.03 0.04 -0.21 0.01 -0.01 -0.18 11 6 -0.10 0.03 -0.02 -0.03 -0.01 -0.03 -0.01 -0.01 -0.02 12 6 -0.10 0.03 -0.02 0.03 0.01 0.03 -0.01 -0.01 -0.02 13 1 -0.32 0.03 -0.18 -0.05 -0.01 0.31 -0.15 -0.01 0.27 14 1 -0.01 0.26 0.10 0.07 -0.08 -0.50 0.14 0.04 -0.48 15 1 -0.01 0.26 0.10 -0.07 0.08 0.50 0.14 0.04 -0.48 16 1 -0.32 0.03 -0.18 0.05 0.01 -0.31 -0.15 -0.01 0.27 10 11 12 AU AU AG Frequencies -- 854.5574 975.4229 1027.8778 Red. masses -- 1.2447 2.9022 1.7807 Frc consts -- 0.5355 1.6269 1.1084 IR Inten -- 5.0360 0.3721 0.0000 Raman Activ -- 0.0000 0.0000 9.6758 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 -0.05 -0.05 -0.06 0.19 -0.10 0.05 -0.06 0.11 -0.08 2 1 -0.04 -0.01 0.45 0.13 -0.09 0.13 -0.22 0.12 -0.16 3 1 0.15 0.38 -0.28 0.25 -0.06 0.02 -0.08 -0.04 -0.02 4 6 -0.05 -0.05 -0.06 0.19 -0.10 0.05 0.06 -0.11 0.08 5 1 -0.04 -0.01 0.45 0.13 -0.09 0.13 0.22 -0.12 0.16 6 1 0.15 0.38 -0.28 0.25 -0.06 0.02 0.08 0.04 0.02 7 6 0.00 0.01 0.04 -0.10 0.11 -0.03 -0.03 0.05 -0.05 8 1 0.08 0.01 0.00 -0.04 0.12 -0.01 0.18 0.06 0.03 9 6 0.00 0.01 0.04 -0.10 0.11 -0.03 0.03 -0.05 0.05 10 1 0.08 0.01 0.00 -0.04 0.12 -0.01 -0.18 -0.06 -0.03 11 6 0.02 0.01 0.00 -0.11 0.02 -0.03 0.06 -0.04 0.03 12 6 0.02 0.01 0.00 -0.11 0.02 -0.03 -0.06 0.04 -0.03 13 1 0.09 0.01 0.07 0.25 0.01 0.05 -0.34 -0.03 -0.05 14 1 0.03 -0.05 -0.12 -0.31 -0.36 -0.07 0.30 0.34 -0.10 15 1 0.03 -0.05 -0.12 -0.31 -0.36 -0.07 -0.30 -0.34 0.10 16 1 0.09 0.01 0.07 0.25 0.01 0.05 0.34 0.03 0.05 13 14 15 AG AG AU Frequencies -- 1050.5215 1095.2086 1112.1340 Red. masses -- 2.8326 1.6686 1.2405 Frc consts -- 1.8418 1.1792 0.9040 IR Inten -- 0.0000 0.0000 153.0321 Raman Activ -- 14.2516 9.5218 0.0000 Depolar (P) -- 0.5900 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 0.25 0.08 -0.09 -0.01 0.01 0.16 0.00 0.00 0.00 2 1 0.15 0.07 -0.32 -0.21 0.01 -0.12 -0.02 0.00 0.00 3 1 0.41 -0.19 -0.05 0.12 -0.26 0.21 0.00 -0.01 0.01 4 6 -0.25 -0.08 0.09 0.01 -0.01 -0.16 0.00 0.00 0.00 5 1 -0.15 -0.07 0.32 0.21 -0.01 0.12 -0.02 0.00 0.00 6 1 -0.41 0.19 0.05 -0.12 0.26 -0.21 0.00 -0.01 0.01 7 6 0.04 -0.04 0.02 -0.01 -0.01 0.04 0.00 0.00 -0.01 8 1 0.21 -0.05 0.11 0.16 -0.01 0.08 0.05 0.00 -0.22 9 6 -0.04 0.04 -0.02 0.01 0.01 -0.04 0.00 0.00 -0.01 10 1 -0.21 0.05 -0.11 -0.16 0.01 -0.08 0.05 0.00 -0.22 11 6 -0.05 -0.02 -0.02 0.02 -0.03 -0.05 -0.03 0.00 0.10 12 6 0.05 0.02 0.02 -0.02 0.03 0.05 -0.03 0.00 0.10 13 1 -0.12 -0.02 -0.03 -0.20 -0.02 0.06 0.15 0.00 -0.56 14 1 -0.06 0.00 0.01 -0.04 0.12 0.44 0.10 0.01 -0.31 15 1 0.06 0.00 -0.01 0.04 -0.12 -0.44 0.10 0.01 -0.31 16 1 0.12 0.02 0.03 0.20 0.02 -0.06 0.15 0.00 -0.56 16 17 18 AG AU AG Frequencies -- 1113.7026 1160.2241 1175.0400 Red. masses -- 1.2592 1.1755 1.3871 Frc consts -- 0.9202 0.9323 1.1284 IR Inten -- 0.0000 1.9218 0.0000 Raman Activ -- 4.6228 0.0000 18.2182 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 0.00 0.00 -0.05 -0.02 0.01 -0.01 0.01 0.00 0.05 2 1 0.07 0.00 0.02 0.16 -0.01 -0.06 -0.02 -0.01 -0.05 3 1 -0.04 0.09 -0.07 -0.19 0.05 0.04 0.02 -0.06 0.07 4 6 0.00 0.00 0.05 -0.02 0.01 -0.01 -0.01 0.00 -0.05 5 1 -0.07 0.00 -0.02 0.16 -0.01 -0.06 0.02 0.01 0.05 6 1 0.04 -0.09 0.07 -0.19 0.05 0.04 -0.02 0.06 -0.07 7 6 0.00 0.01 -0.02 0.03 -0.03 -0.05 -0.03 -0.01 0.10 8 1 0.02 0.01 -0.28 0.07 -0.03 0.48 0.20 -0.01 -0.54 9 6 0.00 -0.01 0.02 0.03 -0.03 -0.05 0.03 0.01 -0.10 10 1 -0.02 -0.01 0.28 0.07 -0.03 0.48 -0.20 0.01 0.54 11 6 0.03 0.01 -0.09 -0.03 0.03 0.04 -0.02 0.00 0.05 12 6 -0.03 -0.01 0.09 -0.03 0.03 0.04 0.02 0.00 -0.05 13 1 -0.12 0.01 0.58 0.15 0.02 0.15 -0.05 0.00 0.08 14 1 -0.07 -0.03 0.18 0.00 -0.13 -0.35 0.10 0.01 -0.34 15 1 0.07 0.03 -0.18 0.00 -0.13 -0.35 -0.10 -0.01 0.34 16 1 0.12 -0.01 -0.58 0.15 0.02 0.15 0.05 0.00 -0.08 19 20 21 AU AG AU Frequencies -- 1177.2486 1305.5473 1377.4648 Red. masses -- 1.2544 1.9288 1.3244 Frc consts -- 1.0243 1.9370 1.4806 IR Inten -- 9.6408 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 0.03 -0.02 0.01 -0.01 0.14 0.02 -0.02 0.06 0.03 2 1 -0.24 0.01 0.10 -0.16 0.13 -0.27 -0.40 0.09 -0.02 3 1 0.16 -0.02 -0.03 -0.02 -0.16 0.13 0.48 -0.12 -0.08 4 6 0.03 -0.02 0.01 0.01 -0.14 -0.02 -0.02 0.06 0.03 5 1 -0.24 0.01 0.10 0.16 -0.13 0.27 -0.40 0.09 -0.02 6 1 0.16 -0.02 -0.03 0.02 0.16 -0.13 0.48 -0.12 -0.08 7 6 -0.01 0.05 -0.06 -0.06 0.11 -0.02 0.05 -0.06 -0.02 8 1 -0.38 0.04 0.25 -0.30 0.11 -0.08 0.08 -0.06 0.08 9 6 -0.01 0.05 -0.06 0.06 -0.11 0.02 0.05 -0.06 -0.02 10 1 -0.38 0.04 0.25 0.30 -0.11 0.08 0.08 -0.06 0.08 11 6 0.02 -0.05 0.03 -0.06 0.05 -0.02 -0.04 0.02 -0.01 12 6 0.02 -0.05 0.03 0.06 -0.05 0.02 -0.04 0.02 -0.01 13 1 -0.28 -0.03 0.01 0.27 0.04 0.07 0.10 0.01 0.01 14 1 0.20 0.20 -0.15 -0.21 -0.26 -0.05 -0.13 -0.15 -0.02 15 1 0.20 0.20 -0.15 0.21 0.26 0.05 -0.13 -0.15 -0.02 16 1 -0.28 -0.03 0.01 -0.27 -0.04 -0.07 0.10 0.01 0.01 22 23 24 AU AG AU Frequencies -- 1429.7972 1443.5162 1469.5891 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 75.1854 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 -0.08 -0.01 0.05 0.02 0.02 0.03 0.02 0.01 -0.01 2 1 0.47 -0.07 -0.14 0.37 -0.02 -0.17 -0.17 0.04 0.02 3 1 0.42 -0.03 -0.12 -0.43 -0.01 0.20 -0.09 0.02 0.03 4 6 -0.08 -0.01 0.05 -0.02 -0.02 -0.03 0.02 0.01 -0.01 5 1 0.47 -0.07 -0.14 -0.37 0.02 0.17 -0.17 0.04 0.02 6 1 0.42 -0.03 -0.12 0.43 0.01 -0.20 -0.09 0.02 0.03 7 6 -0.02 0.04 -0.04 0.02 0.01 -0.01 0.00 0.06 0.01 8 1 0.14 0.04 0.07 0.26 0.02 0.10 0.56 0.08 0.15 9 6 -0.02 0.04 -0.04 -0.02 -0.01 0.01 0.00 0.06 0.01 10 1 0.14 0.04 0.07 -0.26 -0.02 -0.10 0.56 0.08 0.15 11 6 0.01 -0.03 0.01 0.03 0.03 0.01 -0.03 -0.08 -0.01 12 6 0.01 -0.03 0.01 -0.03 -0.03 -0.01 -0.03 -0.08 -0.01 13 1 -0.07 -0.02 -0.05 0.14 0.04 0.04 -0.30 -0.08 -0.08 14 1 0.05 0.08 0.05 0.05 0.06 0.01 -0.01 -0.03 -0.01 15 1 0.05 0.08 0.05 -0.05 -0.06 -0.01 -0.01 -0.03 -0.01 16 1 -0.07 -0.02 -0.05 -0.14 -0.04 -0.04 -0.30 -0.08 -0.08 25 26 27 AG AG AG Frequencies -- 1471.1857 1497.7393 1613.8067 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 -- 13.2831 9.8802 42.4537 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 0.02 0.03 0.02 0.11 -0.03 -0.02 0.02 0.01 -0.01 2 1 0.18 0.01 -0.11 -0.48 0.04 0.23 -0.06 0.02 0.14 3 1 -0.24 -0.01 0.12 -0.41 0.00 0.16 0.05 -0.14 0.04 4 6 -0.02 -0.03 -0.02 -0.11 0.03 0.02 -0.02 -0.01 0.01 5 1 -0.18 -0.01 0.11 0.48 -0.04 -0.23 0.06 -0.02 -0.14 6 1 0.24 0.01 -0.12 0.41 0.00 -0.16 -0.05 0.14 -0.04 7 6 0.02 -0.07 0.00 -0.01 0.00 -0.02 0.08 0.02 0.02 8 1 -0.52 -0.08 -0.14 0.04 0.00 0.00 -0.18 0.02 -0.06 9 6 -0.02 0.07 0.00 0.01 0.00 0.02 -0.08 -0.02 -0.02 10 1 0.52 0.08 0.14 -0.04 0.00 0.00 0.18 -0.02 0.06 11 6 -0.01 -0.07 0.00 -0.01 0.00 0.00 -0.01 -0.02 0.00 12 6 0.01 0.07 0.00 0.01 0.00 0.00 0.01 0.02 0.00 13 1 -0.26 -0.07 -0.07 -0.05 0.00 0.02 0.40 -0.01 0.12 14 1 0.03 0.03 0.01 -0.03 -0.06 -0.03 0.22 0.42 0.07 15 1 -0.03 -0.03 -0.01 0.03 0.06 0.03 -0.22 -0.42 -0.07 16 1 0.26 0.07 0.07 0.05 0.00 -0.02 -0.40 0.01 -0.12 28 29 30 AU AG AU Frequencies -- 1617.2421 1647.0826 1656.2265 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 22.3539 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 -0.02 -0.01 0.01 0.03 -0.03 0.04 -0.02 0.04 -0.05 2 1 0.08 -0.02 -0.09 -0.21 -0.03 -0.44 0.17 0.04 0.46 3 1 -0.03 0.10 -0.04 -0.02 0.46 -0.15 0.01 -0.47 0.15 4 6 -0.02 -0.01 0.01 -0.03 0.03 -0.04 -0.02 0.04 -0.05 5 1 0.08 -0.02 -0.09 0.21 0.03 0.44 0.17 0.04 0.46 6 1 -0.03 0.10 -0.04 0.02 -0.46 0.15 0.01 -0.47 0.15 7 6 0.08 0.02 0.02 0.02 0.00 0.00 0.01 0.00 0.00 8 1 -0.20 0.02 -0.06 -0.04 0.00 0.00 -0.02 0.00 0.01 9 6 0.08 0.02 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 10 1 -0.20 0.02 -0.06 0.04 0.00 0.00 -0.02 0.00 0.01 11 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 6 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 -0.41 0.02 -0.12 0.10 -0.01 0.02 -0.07 0.00 -0.01 14 1 -0.22 -0.43 -0.06 0.05 0.10 0.02 -0.03 -0.07 -0.01 15 1 -0.22 -0.43 -0.06 -0.05 -0.10 -0.02 -0.03 -0.07 -0.01 16 1 -0.41 0.02 -0.12 -0.10 0.01 -0.02 -0.07 0.00 -0.01 31 32 33 AG AU AG Frequencies -- 1855.6435 1858.1569 3198.7649 Red. masses -- 4.0012 4.0486 1.0574 Frc consts -- 8.1176 8.2360 6.3743 IR Inten -- 0.0000 16.8589 0.0000 Raman Activ -- 55.9053 0.0000 141.8235 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 0.03 0.01 0.01 -0.04 -0.01 -0.01 -0.01 0.02 -0.04 2 1 -0.10 0.01 -0.02 0.12 -0.02 0.00 -0.04 -0.42 0.01 3 1 0.11 -0.04 -0.01 -0.08 0.04 -0.01 0.18 0.20 0.50 4 6 -0.03 -0.01 -0.01 -0.04 -0.01 -0.01 0.01 -0.02 0.04 5 1 0.10 -0.01 0.02 0.12 -0.02 0.00 0.04 0.42 -0.01 6 1 -0.11 0.04 0.01 -0.08 0.04 -0.01 -0.18 -0.20 -0.50 7 6 0.24 0.10 0.07 0.24 0.10 0.07 0.00 0.00 0.00 8 1 -0.24 0.13 -0.07 -0.25 0.13 -0.07 0.00 0.01 0.00 9 6 -0.24 -0.10 -0.07 0.24 0.10 0.07 0.00 0.00 0.00 10 1 0.24 -0.13 0.07 -0.25 0.13 -0.07 0.00 -0.01 0.00 11 6 0.21 0.12 0.06 -0.21 -0.12 -0.06 0.00 0.00 0.00 12 6 -0.21 -0.12 -0.06 -0.21 -0.12 -0.06 0.00 0.00 0.00 13 1 -0.32 0.17 -0.09 0.32 -0.17 0.09 0.00 0.01 0.00 14 1 0.02 -0.34 0.01 -0.02 0.34 -0.01 0.00 0.00 0.00 15 1 -0.02 0.34 -0.01 -0.02 0.34 -0.01 0.00 0.00 0.00 16 1 0.32 -0.17 0.09 0.32 -0.17 0.09 0.00 -0.01 0.00 34 35 36 AU AG AU Frequencies -- 3206.0642 3228.9120 3253.1481 Red. masses -- 1.0580 1.1026 1.1048 Frc consts -- 6.4072 6.7732 6.8887 IR Inten -- 48.1979 0.0000 24.1220 Raman Activ -- 0.0000 111.2631 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 -0.01 0.02 -0.04 -0.01 -0.06 -0.03 -0.02 -0.06 -0.03 2 1 -0.05 -0.46 0.02 0.05 0.56 -0.04 0.05 0.52 -0.04 3 1 0.17 0.19 0.47 0.13 0.13 0.37 0.14 0.15 0.40 4 6 -0.01 0.02 -0.04 0.01 0.06 0.03 -0.02 -0.06 -0.03 5 1 -0.05 -0.46 0.02 -0.05 -0.56 0.04 0.05 0.52 -0.04 6 1 0.17 0.19 0.47 -0.13 -0.13 -0.37 0.14 0.15 0.40 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.00 0.02 0.00 0.00 0.07 0.00 0.00 -0.14 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 -0.14 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 14 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.01 15 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 -0.01 16 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 37 38 39 AG AU AU Frequencies -- 3302.9809 3304.2198 3315.9235 Red. masses -- 1.0705 1.0693 1.0848 Frc consts -- 6.8809 6.8787 7.0275 IR Inten -- 0.0000 41.3775 12.2328 Raman Activ -- 49.0238 0.0000 0.0000 Depolar (P) -- 0.6366 0.0000 0.0000 Depolar (U) -- 0.7780 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 2 1 0.00 -0.05 0.00 0.01 0.11 -0.01 -0.01 -0.05 0.00 3 1 -0.01 -0.01 -0.03 0.02 0.02 0.06 -0.02 -0.01 -0.04 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 0.00 0.05 0.00 0.01 0.11 -0.01 -0.01 -0.05 0.00 6 1 0.01 0.01 0.03 0.02 0.02 0.06 -0.02 -0.01 -0.04 7 6 0.00 -0.04 0.00 0.00 -0.04 0.00 0.01 0.04 0.00 8 1 -0.01 0.54 0.00 -0.01 0.50 0.00 0.01 -0.45 0.00 9 6 0.00 0.04 0.00 0.00 -0.04 0.00 0.01 0.04 0.00 10 1 0.01 -0.54 0.00 -0.01 0.50 0.00 0.01 -0.45 0.00 11 6 0.03 0.01 0.01 -0.03 -0.01 -0.01 -0.03 -0.03 -0.01 12 6 -0.03 -0.01 -0.01 -0.03 -0.01 -0.01 -0.03 -0.03 -0.01 13 1 0.00 -0.29 0.00 0.00 0.31 0.00 0.00 0.47 0.00 14 1 -0.30 0.17 -0.08 0.31 -0.17 0.09 0.22 -0.13 0.06 15 1 0.30 -0.17 0.08 0.31 -0.17 0.09 0.22 -0.13 0.06 16 1 0.00 0.29 0.00 0.00 0.31 0.00 0.00 0.47 0.00 40 41 42 AG AG AU Frequencies -- 3315.9296 3385.4189 3385.4694 Red. masses -- 1.0835 1.1139 1.1139 Frc consts -- 7.0192 7.5218 7.5220 IR Inten -- 0.0000 0.0000 45.3058 Raman Activ -- 253.4988 153.5504 0.0000 Depolar (P) -- 0.1526 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 3 1 -0.01 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 6 1 0.01 0.01 0.03 0.00 0.00 0.01 0.00 0.00 -0.01 7 6 -0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 1 -0.01 0.43 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 9 6 0.01 0.04 0.00 0.00 0.01 0.00 0.00 0.01 0.00 10 1 0.01 -0.43 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 11 6 -0.03 -0.03 -0.01 -0.04 0.06 -0.01 -0.04 0.06 -0.01 12 6 0.03 0.03 0.01 0.04 -0.06 0.01 -0.04 0.06 -0.01 13 1 0.00 0.48 0.00 -0.01 -0.43 0.00 -0.02 -0.43 0.00 14 1 0.24 -0.14 0.07 0.47 -0.25 0.13 0.47 -0.25 0.13 15 1 -0.24 0.14 -0.07 -0.47 0.25 -0.13 0.47 -0.25 0.13 16 1 0.00 -0.48 0.00 0.01 0.43 0.00 -0.02 -0.43 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 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 -- 113.467691323.204861340.13699 X 0.99998 0.00414 0.00570 Y -0.00386 0.99889 -0.04702 Z -0.00589 0.04700 0.99888 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) 96.00635 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.43 123.28 167.11 358.02 541.69 (Kelvin) 639.78 727.36 981.67 1071.57 1229.52 1403.41 1478.89 1511.46 1575.76 1600.11 1602.37 1669.30 1690.62 1693.80 1878.39 1981.86 2057.16 2076.90 2114.41 2116.71 2154.91 2321.91 2326.85 2369.78 2382.94 2669.85 2673.47 4602.30 4612.81 4645.68 4680.55 4752.25 4754.03 4770.87 4770.88 4870.86 4870.93 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 3.164 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 0.114551D-55 -55.941000 -128.808912 Total V=0 0.270432D+15 14.432058 33.231041 Vib (Bot) 0.244080D-68 -68.612468 -157.986045 Vib (Bot) 1 0.289644D+01 0.461865 1.063484 Vib (Bot) 2 0.240129D+01 0.380445 0.876006 Vib (Bot) 3 0.176106D+01 0.245773 0.565913 Vib (Bot) 4 0.784775D+00 -0.105255 -0.242358 Vib (Bot) 5 0.481404D+00 -0.317491 -0.731049 Vib (Bot) 6 0.387310D+00 -0.411941 -0.948529 Vib (Bot) 7 0.323500D+00 -0.490126 -1.128557 Vib (V=0) 0.576222D+02 1.760590 4.053907 Vib (V=0) 1 0.343928D+01 0.536468 1.235263 Vib (V=0) 2 0.295279D+01 0.470233 1.082751 Vib (V=0) 3 0.233066D+01 0.367479 0.846151 Vib (V=0) 4 0.143052D+01 0.155495 0.358040 Vib (V=0) 5 0.119408D+01 0.077034 0.177377 Vib (V=0) 6 0.113246D+01 0.054024 0.124395 Vib (V=0) 7 0.109553D+01 0.039623 0.091235 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 -0.000067631 0.000001731 0.000044386 2 1 0.000019366 0.000003680 -0.000003468 3 1 0.000002590 -0.000002743 -0.000000135 4 6 0.000067631 -0.000001731 -0.000044386 5 1 -0.000019366 -0.000003680 0.000003468 6 1 -0.000002590 0.000002743 0.000000135 7 6 -0.000028854 0.000000284 0.000002295 8 1 0.000002666 -0.000007288 -0.000006132 9 6 0.000028854 -0.000000284 -0.000002295 10 1 -0.000002666 0.000007288 0.000006132 11 6 -0.000028093 0.000001089 0.000001635 12 6 0.000028093 -0.000001089 -0.000001635 13 1 -0.000002681 -0.000005596 0.000000851 14 1 0.000003656 -0.000002600 -0.000006163 15 1 -0.000003656 0.000002600 0.000006163 16 1 0.000002681 0.000005596 -0.000000851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067631 RMS 0.000019135 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 0.81831 Eigenvalues --- 0.89473 0.90961 0.93989 1.05869 1.07845 Eigenvalues --- 1.70255 1.70276 Angle between quadratic step and forces= 70.81 degrees. ClnCor: largest displacement from symmetrization is 7.08D-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 0.000000 0.000002 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.02777 -0.00007 0.00000 -0.00006 -0.00006 -1.02783 Y1 -0.32078 0.00000 0.00000 0.00002 0.00002 -0.32075 Z1 0.99664 0.00004 0.00000 0.00016 0.00016 0.99680 X2 -1.22740 0.00002 0.00000 0.00031 0.00032 -1.22708 Y2 -2.35600 0.00000 0.00000 0.00001 0.00001 -2.35599 Z2 1.13867 0.00000 0.00000 0.00024 0.00024 1.13891 X3 -0.39693 0.00000 0.00000 0.00010 0.00011 -0.39682 Y3 0.37339 0.00000 0.00000 0.00018 0.00018 0.37357 Z3 2.82104 0.00000 0.00000 0.00004 0.00004 2.82108 X4 1.02777 0.00007 0.00000 0.00006 0.00006 1.02783 Y4 0.32078 0.00000 0.00000 -0.00002 -0.00002 0.32075 Z4 -0.99664 -0.00004 0.00000 -0.00016 -0.00016 -0.99680 X5 1.22740 -0.00002 0.00000 -0.00031 -0.00032 1.22708 Y5 2.35600 0.00000 0.00000 -0.00001 -0.00001 2.35599 Z5 -1.13867 0.00000 0.00000 -0.00024 -0.00024 -1.13891 X6 0.39693 0.00000 0.00000 -0.00010 -0.00011 0.39682 Y6 -0.37339 0.00000 0.00000 -0.00018 -0.00018 -0.37357 Z6 -2.82104 0.00000 0.00000 -0.00004 -0.00004 -2.82108 X7 3.53417 -0.00003 0.00000 0.00003 0.00003 3.53420 Y7 -0.85827 0.00000 0.00000 0.00007 0.00007 -0.85820 Z7 -0.31953 0.00000 0.00000 -0.00010 -0.00011 -0.31963 X8 3.57207 0.00000 0.00000 0.00007 0.00008 3.57215 Y8 -2.89299 -0.00001 0.00000 0.00005 0.00005 -2.89295 Z8 -0.31248 -0.00001 0.00000 -0.00027 -0.00028 -0.31275 X9 -3.53417 0.00003 0.00000 -0.00003 -0.00003 -3.53420 Y9 0.85827 0.00000 0.00000 -0.00007 -0.00007 0.85820 Z9 0.31953 0.00000 0.00000 0.00010 0.00011 0.31963 X10 -3.57207 0.00000 0.00000 -0.00007 -0.00008 -3.57215 Y10 2.89299 0.00001 0.00000 -0.00005 -0.00005 2.89295 Z10 0.31248 0.00001 0.00000 0.00027 0.00028 0.31275 X11 -5.58649 -0.00003 0.00000 -0.00008 -0.00008 -5.58657 Y11 -0.41375 0.00000 0.00000 0.00001 0.00001 -0.41374 Z11 -0.27690 0.00000 0.00000 -0.00004 -0.00003 -0.27693 X12 5.58649 0.00003 0.00000 0.00008 0.00008 5.58657 Y12 0.41375 0.00000 0.00000 -0.00001 -0.00001 0.41374 Z12 0.27690 0.00000 0.00000 0.00004 0.00003 0.27693 X13 -5.62171 0.00000 0.00000 -0.00019 -0.00019 -5.62190 Y13 -2.44419 -0.00001 0.00000 0.00000 0.00000 -2.44419 Z13 -0.29068 0.00000 0.00000 -0.00009 -0.00008 -0.29076 X14 -7.31883 0.00000 0.00000 0.00004 0.00004 -7.31880 Y14 0.51883 0.00000 0.00000 0.00010 0.00009 0.51892 Z14 -0.77053 -0.00001 0.00000 -0.00027 -0.00025 -0.77079 X15 7.31883 0.00000 0.00000 -0.00004 -0.00004 7.31880 Y15 -0.51883 0.00000 0.00000 -0.00010 -0.00009 -0.51892 Z15 0.77053 0.00001 0.00000 0.00027 0.00025 0.77079 X16 5.62171 0.00000 0.00000 0.00019 0.00019 5.62190 Y16 2.44419 0.00001 0.00000 0.00000 0.00000 2.44419 Z16 0.29068 0.00000 0.00000 0.00009 0.00008 0.29076 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000318 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-2.098673D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RHF|3-21G|C6H10|JS4211|02-Dec-2013 |0||# freq hf/3-21g geom=connectivity||JS_anti_react_FREQ||0,1|C,-0.54 3872,-0.169748,0.527397|H,-0.649511,-1.246742,0.602559|H,-0.210047,0.1 97587,1.492832|C,0.543872,0.169748,-0.527397|H,0.649511,1.246742,-0.60 2559|H,0.210047,-0.197587,-1.492832|C,1.870201,-0.454176,-0.169087|H,1 .89026,-1.530907,-0.165356|C,-1.870201,0.454176,0.169087|H,-1.89026,1. 530907,0.165356|C,-2.956243,-0.218949,-0.14653|C,2.956243,0.218949,0.1 4653|H,-2.974882,-1.293409,-0.153823|H,-3.872959,0.274552,-0.407748|H, 3.872959,-0.274552,0.407748|H,2.974882,1.293409,0.153823||Version=EM64 W-G09RevD.01|State=1-AG|HF=-231.6925353|RMSD=4.108e-009|RMSF=1.914e-00 5|ZeroPoint=0.1529959|Thermal=0.1599702|Dipole=0.,0.,0.|DipoleDeriv=0. 0067214,0.0071522,0.0011768,0.0438024,0.0872182,0.0147702,-0.0172875,0 .0209759,0.1499312,0.0220984,-0.0216253,0.0123563,0.0130201,-0.135142, 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man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 10:48:08 2013.