Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4424. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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 03-Feb-2014 ****************************************** %chk=E:\CompPHYS\JG_COPE_HF3-21G_ANTI_OPT_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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.8702 -0.45418 0.16909 C -0.54387 0.16975 0.5274 H -1.89026 -1.53091 0.16536 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 0.64951 -1.24674 -0.60256 H 0.21005 0.19759 -1.49283 H 1.89026 1.53091 -0.16536 C -2.95624 0.21895 -0.14653 H -3.87296 -0.27455 -0.40775 H -2.97488 1.29341 -0.15382 C 2.95624 -0.21895 0.14653 H 2.97488 -1.29341 0.15382 H 3.87296 0.27455 0.40775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.870200 -0.454176 0.169087 2 6 0 -0.543872 0.169748 0.527397 3 1 0 -1.890260 -1.530906 0.165356 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 1.870200 0.454176 -0.169087 8 1 0 0.649511 -1.246742 -0.602559 9 1 0 0.210047 0.197587 -1.492832 10 1 0 1.890260 1.530906 -0.165356 11 6 0 -2.956243 0.218949 -0.146530 12 1 0 -3.872959 -0.274552 -0.407748 13 1 0 -2.974881 1.293409 -0.153823 14 6 0 2.956243 -0.218949 0.146530 15 1 0 2.974881 -1.293409 0.153823 16 1 0 3.872959 0.274552 0.407748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508911 0.000000 3 H 1.076923 2.199104 0.000000 4 C 2.528583 1.552751 2.873614 0.000000 5 H 2.138013 1.084770 3.073424 2.169656 0.000000 6 H 2.138749 1.085559 2.522508 2.156500 1.752655 7 C 3.863943 2.528583 4.265379 1.508911 2.751825 8 H 2.751825 2.169656 2.668498 1.084770 3.058959 9 H 2.741204 2.156500 3.185681 1.085559 2.496043 10 H 4.265379 2.873614 4.876104 2.199104 2.668498 11 C 1.316131 2.505221 2.072579 3.542167 2.634104 12 H 2.091900 3.486362 2.416189 4.419694 3.704817 13 H 2.092521 2.763418 3.042209 3.829100 2.445739 14 C 4.832224 3.542167 5.020974 2.505221 3.918887 15 H 4.917251 3.829100 4.870948 2.763418 4.448589 16 H 5.794125 4.419694 6.044264 3.486362 4.629885 6 7 8 9 10 6 H 0.000000 7 C 2.741204 0.000000 8 H 2.496043 2.138013 0.000000 9 H 3.040860 2.138749 1.752655 0.000000 10 H 3.185681 1.076923 3.073424 2.522508 0.000000 11 C 3.225307 4.832224 3.918887 3.440694 5.020974 12 H 4.127354 5.794125 4.629885 4.251031 6.044264 13 H 3.546667 4.917251 4.448589 3.624574 4.870948 14 C 3.440694 1.316131 2.634104 3.225307 2.072579 15 H 3.624574 2.092521 2.445739 3.546667 3.042209 16 H 4.251031 2.091900 3.704817 4.127354 2.416189 11 12 13 14 15 11 C 0.000000 12 H 1.073381 0.000000 13 H 1.074646 1.824698 0.000000 14 C 5.935919 6.851884 6.128268 0.000000 15 H 6.128268 6.945959 6.495071 1.074646 0.000000 16 H 6.851884 7.808060 6.945959 1.073381 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 -1.870200 -0.454176 0.169087 2 6 0 -0.543872 0.169748 0.527397 3 1 0 -1.890260 -1.530906 0.165356 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 1.870200 0.454176 -0.169087 8 1 0 0.649511 -1.246742 -0.602559 9 1 0 0.210047 0.197587 -1.492832 10 1 0 1.890260 1.530906 -0.165356 11 6 0 -2.956243 0.218949 -0.146530 12 1 0 -3.872959 -0.274552 -0.407748 13 1 0 -2.974881 1.293409 -0.153823 14 6 0 2.956243 -0.218949 0.146530 15 1 0 2.974881 -1.293409 0.153823 16 1 0 3.872959 0.274552 0.407748 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053343 1.3639171 1.3466845 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 213.0977241010 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= 1.78D-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 4.07D-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= 1.78D-03 9.72D-03. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 3.42D-05 2.26D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 3.76D-07 9.52D-05. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 3.09D-09 9.10D-06. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 2.84D-11 1.42D-06. 17 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 2.43D-13 9.74D-08. 1 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 1.54D-15 4.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 162 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 2.22785 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268854 0.273842 0.398238 -0.082181 -0.049644 -0.045509 2 C 0.273842 5.462989 -0.040147 0.234554 0.391661 0.382656 3 H 0.398238 -0.040147 0.459301 -0.000137 0.002211 -0.000553 4 C -0.082181 0.234554 -0.000137 5.462989 -0.043498 -0.049134 5 H -0.049644 0.391661 0.002211 -0.043498 0.499274 -0.022574 6 H -0.045509 0.382656 -0.000553 -0.049134 -0.022574 0.500985 7 C 0.004460 -0.082181 -0.000032 0.273842 -0.000107 0.000959 8 H -0.000107 -0.043498 0.001403 0.391661 0.002813 -0.001045 9 H 0.000959 -0.049134 0.000209 0.382656 -0.001045 0.003368 10 H -0.000032 -0.000137 0.000000 -0.040147 0.001403 0.000209 11 C 0.544571 -0.080102 -0.040980 0.000763 0.001785 0.000950 12 H -0.051141 0.002628 -0.002115 -0.000070 0.000055 -0.000059 13 H -0.054808 -0.001951 0.002310 0.000056 0.002263 0.000058 14 C -0.000055 0.000763 0.000002 -0.080102 0.000182 0.000918 15 H -0.000001 0.000056 0.000000 -0.001951 0.000003 0.000062 16 H 0.000001 -0.000070 0.000000 0.002628 0.000000 -0.000010 7 8 9 10 11 12 1 C 0.004460 -0.000107 0.000959 -0.000032 0.544571 -0.051141 2 C -0.082181 -0.043498 -0.049134 -0.000137 -0.080102 0.002628 3 H -0.000032 0.001403 0.000209 0.000000 -0.040980 -0.002115 4 C 0.273842 0.391661 0.382656 -0.040147 0.000763 -0.000070 5 H -0.000107 0.002813 -0.001045 0.001403 0.001785 0.000055 6 H 0.000959 -0.001045 0.003368 0.000209 0.000950 -0.000059 7 C 5.268854 -0.049644 -0.045509 0.398238 -0.000055 0.000001 8 H -0.049644 0.499274 -0.022574 0.002211 0.000182 0.000000 9 H -0.045509 -0.022574 0.500985 -0.000553 0.000918 -0.000010 10 H 0.398238 0.002211 -0.000553 0.459301 0.000002 0.000000 11 C -0.000055 0.000182 0.000918 0.000002 5.195556 0.396010 12 H 0.000001 0.000000 -0.000010 0.000000 0.396010 0.466151 13 H -0.000001 0.000003 0.000062 0.000000 0.399805 -0.021668 14 C 0.544571 0.001785 0.000950 -0.040980 0.000000 0.000000 15 H -0.054808 0.002263 0.000058 0.002310 0.000000 0.000000 16 H -0.051141 0.000055 -0.000059 -0.002115 0.000000 0.000000 13 14 15 16 1 C -0.054808 -0.000055 -0.000001 0.000001 2 C -0.001951 0.000763 0.000056 -0.000070 3 H 0.002310 0.000002 0.000000 0.000000 4 C 0.000056 -0.080102 -0.001951 0.002628 5 H 0.002263 0.000182 0.000003 0.000000 6 H 0.000058 0.000918 0.000062 -0.000010 7 C -0.000001 0.544571 -0.054808 -0.051141 8 H 0.000003 0.001785 0.002263 0.000055 9 H 0.000062 0.000950 0.000058 -0.000059 10 H 0.000000 -0.040980 0.002310 -0.002115 11 C 0.399805 0.000000 0.000000 0.000000 12 H -0.021668 0.000000 0.000000 0.000000 13 H 0.469532 0.000000 0.000000 0.000000 14 C 0.000000 5.195556 0.399805 0.396010 15 H 0.000000 0.399805 0.469532 -0.021668 16 H 0.000000 0.396010 -0.021668 0.466151 Mulliken charges: 1 1 C -0.207448 2 C -0.451931 3 H 0.220290 4 C -0.451931 5 H 0.215216 6 H 0.228721 7 C -0.207448 8 H 0.215216 9 H 0.228721 10 H 0.220290 11 C -0.419405 12 H 0.210218 13 H 0.204339 14 C -0.419405 15 H 0.204339 16 H 0.210218 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012842 2 C -0.007994 4 C -0.007994 7 C 0.012842 11 C -0.004848 14 C -0.004848 APT charges: 1 1 C 0.024144 2 C 0.081290 3 H 0.011293 4 C 0.081290 5 H -0.020739 6 H -0.018766 7 C 0.024144 8 H -0.020739 9 H -0.018766 10 H 0.011293 11 C -0.143437 12 H 0.029274 13 H 0.036942 14 C -0.143437 15 H 0.036942 16 H 0.029274 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035436 2 C 0.041785 4 C 0.041785 7 C 0.035436 11 C -0.077221 14 C -0.077221 Electronic spatial extent (au): = 910.2374 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= 0.1627 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= -1018.0948 YYYY= -93.2289 ZZZZ= -87.8182 XXXY= 3.9002 XXXZ= 36.2174 YYYX= -1.7141 YYYZ= -0.1251 ZZZX= 1.0229 ZZZY= -1.3288 XXYY= -183.1996 XXZZ= -217.8856 YYZZ= -33.4076 XXYZ= 1.2368 YYXZ= 0.6187 ZZXY= -0.2038 N-N= 2.130977241010D+02 E-N=-9.643706594246D+02 KE= 2.312831654958D+02 Symmetry AG KE= 1.171603313893D+02 Symmetry AU KE= 1.141228341065D+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 --- -5.6917 -2.3520 -2.0898 -0.0007 -0.0007 -0.0003 Low frequencies --- 71.1956 85.6857 116.1452 Diagonal vibrational polarizability: 1.3848428 0.6885796 4.7876068 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 -- 71.1956 85.6857 116.1452 Red. masses -- 2.6544 2.7318 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 -0.02 0.00 0.10 0.06 0.00 0.04 0.03 -0.04 0.12 2 6 -0.04 0.03 0.12 0.00 0.18 -0.07 0.06 -0.09 0.10 3 1 -0.06 0.00 0.33 0.20 -0.01 0.13 -0.06 -0.04 0.29 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 0.03 0.09 -0.11 0.18 -0.16 -0.07 0.10 -0.28 9 1 -0.04 0.05 0.13 0.06 0.30 -0.04 -0.18 0.25 0.01 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 1 0.07 -0.05 -0.24 0.01 -0.33 0.12 0.11 0.07 -0.11 13 1 0.10 -0.03 -0.45 -0.20 -0.18 -0.06 0.24 0.02 -0.27 14 6 0.05 -0.03 -0.21 -0.05 -0.18 0.03 -0.13 -0.02 0.10 15 1 0.10 -0.03 -0.45 -0.20 -0.18 -0.06 -0.24 -0.02 0.27 16 1 0.07 -0.05 -0.24 0.01 -0.33 0.12 -0.11 -0.07 0.11 4 5 6 AU AG AG Frequencies -- 248.8325 376.4968 444.6734 Red. masses -- 1.7818 2.5306 1.9625 Frc consts -- 0.0650 0.2114 0.2286 IR Inten -- 0.4341 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 -0.04 -0.02 0.10 0.17 0.00 -0.04 0.03 0.15 0.02 2 6 0.03 -0.04 -0.14 0.06 0.08 0.00 0.07 0.03 0.08 3 1 -0.17 -0.01 0.41 0.29 0.00 -0.28 0.14 0.14 -0.10 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 0.04 -0.03 -0.20 -0.04 -0.09 0.17 -0.23 -0.04 -0.24 9 1 0.10 0.05 -0.13 -0.10 -0.22 -0.04 -0.09 0.18 0.01 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 1 -0.09 0.10 0.27 0.21 0.02 -0.17 0.09 -0.29 -0.15 13 1 0.16 0.04 -0.27 0.12 0.00 0.28 -0.37 -0.05 0.02 14 6 0.01 0.04 0.03 -0.16 0.00 -0.02 0.07 0.05 0.04 15 1 0.16 0.04 -0.27 -0.12 0.00 -0.28 0.37 0.05 -0.02 16 1 -0.09 0.10 0.27 -0.21 -0.02 0.17 -0.09 0.29 0.15 7 8 9 AU AG AU Frequencies -- 505.5431 682.2959 744.7824 Red. masses -- 1.9492 1.5748 1.4537 Frc consts -- 0.2935 0.4319 0.4751 IR Inten -- 2.7357 0.0000 32.9097 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 0.00 0.13 0.00 0.09 0.04 -0.10 0.04 -0.02 -0.12 2 6 0.10 -0.06 0.01 0.03 -0.02 -0.06 -0.03 0.03 0.05 3 1 -0.02 0.13 0.10 0.03 0.04 0.21 -0.01 -0.01 0.18 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 0.29 -0.06 0.20 -0.10 0.02 -0.10 -0.07 0.01 0.21 9 1 0.05 -0.28 -0.06 0.09 0.18 0.08 -0.16 -0.14 0.03 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 1 -0.01 -0.26 0.10 -0.07 -0.08 0.50 -0.14 0.04 0.48 13 1 -0.32 -0.03 -0.18 0.05 -0.01 -0.31 0.15 -0.01 -0.27 14 6 -0.10 -0.03 -0.02 -0.03 0.01 -0.03 0.01 -0.01 0.02 15 1 -0.32 -0.03 -0.18 -0.05 0.01 0.31 0.15 -0.01 -0.27 16 1 -0.01 -0.26 0.10 0.07 0.08 -0.50 -0.14 0.04 0.48 10 11 12 AU AU AG Frequencies -- 854.5574 975.4244 1027.8782 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 9.6761 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 0.00 -0.01 0.04 -0.10 -0.11 -0.03 0.03 0.05 0.05 2 6 -0.05 0.05 -0.06 0.19 0.10 0.05 -0.06 -0.11 -0.08 3 1 0.08 -0.01 0.00 -0.04 -0.12 -0.01 -0.18 0.06 -0.03 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 -0.04 0.01 0.45 0.13 0.09 0.13 0.22 0.12 0.16 9 1 0.15 -0.38 -0.28 0.25 0.06 0.02 0.08 -0.04 0.02 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 1 0.03 0.05 -0.12 -0.31 0.36 -0.07 0.30 -0.34 -0.10 13 1 0.09 -0.01 0.07 0.25 -0.01 0.05 -0.34 0.03 -0.05 14 6 0.02 -0.01 0.00 -0.11 -0.02 -0.03 -0.06 -0.04 -0.03 15 1 0.09 -0.01 0.07 0.25 -0.01 0.05 0.34 -0.03 0.05 16 1 0.03 0.05 -0.12 -0.31 0.36 -0.07 -0.30 0.34 0.10 13 14 15 AG AG AU Frequencies -- 1050.5219 1095.2084 1112.1333 Red. masses -- 2.8327 1.6686 1.2405 Frc consts -- 1.8419 1.1792 0.9040 IR Inten -- 0.0000 0.0000 153.0325 Raman Activ -- 14.2513 9.5217 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 -0.04 -0.04 -0.02 0.01 -0.01 -0.04 0.00 0.00 0.01 2 6 0.25 -0.08 -0.09 -0.01 -0.01 0.16 0.00 0.00 0.00 3 1 -0.21 -0.05 -0.11 -0.16 -0.01 -0.08 -0.05 0.00 0.22 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 -0.15 0.07 0.32 0.21 0.01 0.12 0.02 0.00 0.00 9 1 -0.41 -0.19 0.05 -0.12 -0.26 -0.21 0.00 -0.01 -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 1 -0.06 0.00 0.01 -0.04 -0.12 0.44 -0.10 0.01 0.31 13 1 -0.12 0.02 -0.03 -0.20 0.02 0.06 -0.15 0.00 0.56 14 6 0.05 -0.02 0.02 -0.02 -0.03 0.05 0.03 0.00 -0.10 15 1 0.12 -0.02 0.03 0.20 -0.02 -0.06 -0.15 0.00 0.56 16 1 0.06 0.00 -0.01 0.04 0.12 -0.44 -0.10 0.01 0.31 16 17 18 AG AU AG Frequencies -- 1113.7019 1160.2225 1175.0378 Red. masses -- 1.2592 1.1756 1.3871 Frc consts -- 0.9202 0.9323 1.1284 IR Inten -- 0.0000 1.9215 0.0000 Raman Activ -- 4.6228 0.0000 18.2186 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 -0.01 -0.02 -0.03 -0.03 0.05 -0.03 0.01 0.10 2 6 0.00 0.00 0.05 0.02 0.01 0.01 -0.01 0.00 -0.05 3 1 0.02 -0.01 -0.28 -0.07 -0.03 -0.48 0.20 0.01 -0.54 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 0.07 0.00 0.02 -0.16 -0.01 0.06 -0.02 0.01 -0.05 9 1 -0.04 -0.09 -0.07 0.19 0.05 -0.04 0.02 0.06 0.07 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 1 0.07 -0.03 -0.18 0.00 -0.13 0.35 -0.10 0.01 0.34 13 1 0.12 0.01 -0.58 -0.15 0.02 -0.15 0.05 0.00 -0.08 14 6 0.03 -0.01 -0.09 0.03 0.03 -0.04 -0.02 0.00 0.05 15 1 -0.12 -0.01 0.58 -0.15 0.02 -0.15 -0.05 0.00 0.08 16 1 -0.07 0.03 0.18 0.00 -0.13 0.35 0.10 -0.01 -0.34 19 20 21 AU AG AU Frequencies -- 1177.2477 1305.5477 1377.4652 Red. masses -- 1.2544 1.9288 1.3244 Frc consts -- 1.0243 1.9370 1.4806 IR Inten -- 9.6405 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 0.01 0.05 0.06 0.06 0.11 0.02 0.05 0.06 -0.02 2 6 -0.03 -0.02 -0.01 -0.01 -0.14 0.02 -0.02 -0.06 0.03 3 1 0.38 0.04 -0.25 0.30 0.11 0.08 0.08 0.06 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 0.24 0.01 -0.10 0.16 0.13 0.27 -0.40 -0.09 -0.02 9 1 -0.16 -0.02 0.03 0.02 -0.16 -0.13 0.48 0.12 -0.08 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 1 -0.20 0.20 0.15 -0.21 0.26 -0.05 -0.13 0.15 -0.02 13 1 0.28 -0.03 -0.01 0.27 -0.04 0.07 0.10 -0.01 0.01 14 6 -0.02 -0.05 -0.03 0.06 0.05 0.02 -0.04 -0.02 -0.01 15 1 0.28 -0.03 -0.01 -0.27 0.04 -0.07 0.10 -0.01 0.01 16 1 -0.20 0.20 0.15 0.21 -0.26 0.05 -0.13 0.15 -0.02 22 23 24 AU AG AU Frequencies -- 1429.7974 1443.5158 1469.5881 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 75.1866 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 -0.02 -0.04 -0.04 0.02 -0.01 -0.01 0.00 -0.06 0.01 2 6 -0.08 0.01 0.05 -0.02 0.02 -0.03 0.02 -0.01 -0.01 3 1 0.14 -0.04 0.07 0.26 -0.02 0.10 0.56 -0.08 0.15 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 0.47 0.07 -0.14 0.37 0.02 -0.17 -0.17 -0.04 0.02 9 1 0.42 0.03 -0.12 -0.43 0.01 0.20 -0.09 -0.02 0.03 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 1 0.05 -0.08 0.05 -0.05 0.06 -0.01 -0.01 0.03 -0.01 13 1 -0.07 0.02 -0.05 -0.14 0.04 -0.04 -0.30 0.08 -0.08 14 6 0.01 0.03 0.01 0.03 -0.03 0.01 -0.03 0.08 -0.01 15 1 -0.07 0.02 -0.05 0.14 -0.04 0.04 -0.30 0.08 -0.08 16 1 0.05 -0.08 0.05 0.05 -0.06 0.01 -0.01 0.03 -0.01 25 26 27 AG AG AG Frequencies -- 1471.1850 1497.7395 1613.8061 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 -- 13.2820 9.8803 42.4540 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 -0.07 0.00 -0.01 0.00 -0.02 -0.08 0.02 -0.02 2 6 0.02 -0.03 0.02 -0.11 -0.03 0.02 0.02 -0.01 -0.01 3 1 0.52 -0.08 0.14 0.04 0.00 0.00 0.18 0.02 0.06 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 -0.18 0.01 0.11 -0.48 -0.04 0.23 0.06 0.02 -0.14 9 1 0.24 -0.01 -0.12 -0.41 0.00 0.16 -0.05 -0.14 -0.04 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 1 0.03 -0.03 0.01 0.03 -0.06 0.03 0.22 -0.42 0.07 13 1 -0.26 0.07 -0.07 0.05 0.00 -0.02 0.40 0.01 0.12 14 6 0.01 -0.07 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 15 1 0.26 -0.07 0.07 -0.05 0.00 0.02 -0.40 -0.01 -0.12 16 1 -0.03 0.03 -0.01 -0.03 0.06 -0.03 -0.22 0.42 -0.07 28 29 30 AU AG AU Frequencies -- 1617.2415 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 22.3540 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 0.08 -0.02 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 2 6 -0.02 0.01 0.01 0.03 0.03 0.04 -0.02 -0.04 -0.05 3 1 -0.20 -0.02 -0.06 0.04 0.00 0.00 -0.02 0.00 0.01 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 0.08 0.02 -0.09 0.21 -0.03 0.44 0.17 -0.04 0.46 9 1 -0.03 -0.10 -0.04 0.02 0.46 0.15 0.01 0.47 0.15 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 1 -0.22 0.43 -0.06 0.05 -0.10 0.02 -0.03 0.07 -0.01 13 1 -0.41 -0.02 -0.12 0.10 0.01 0.02 -0.07 0.00 -0.01 14 6 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 -0.41 -0.02 -0.12 -0.10 -0.01 -0.02 -0.07 0.00 -0.01 16 1 -0.22 0.43 -0.06 -0.05 0.10 -0.02 -0.03 0.07 -0.01 31 32 33 AG AU AG Frequencies -- 1855.6404 1858.1539 3198.7649 Red. masses -- 4.0011 4.0485 1.0574 Frc consts -- 8.1175 8.2359 6.3743 IR Inten -- 0.0000 16.8590 0.0000 Raman Activ -- 55.9053 0.0000 141.8236 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 -0.24 0.10 -0.07 0.24 -0.10 0.07 0.00 0.00 0.00 2 6 0.03 -0.01 0.01 -0.04 0.01 -0.01 -0.01 -0.02 -0.04 3 1 0.24 0.13 0.07 -0.25 -0.13 -0.07 0.00 0.01 0.00 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 0.10 0.01 0.02 0.12 0.02 0.00 0.04 -0.42 -0.01 9 1 -0.11 -0.04 0.01 -0.08 -0.04 -0.01 -0.18 0.20 -0.50 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 1 0.02 0.34 0.01 -0.02 -0.34 -0.01 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 6 -0.21 0.12 -0.06 -0.21 0.12 -0.06 0.00 0.00 0.00 15 1 0.32 0.17 0.09 0.32 0.17 0.09 0.00 0.01 0.00 16 1 -0.02 -0.34 -0.01 -0.02 -0.34 -0.01 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3206.0642 3228.9120 3253.1485 Red. masses -- 1.0580 1.1026 1.1048 Frc consts -- 6.4072 6.7732 6.8887 IR Inten -- 48.1979 0.0000 24.1238 Raman Activ -- 0.0000 111.2616 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 0.01 0.00 2 6 -0.01 -0.02 -0.04 0.01 -0.06 0.03 0.02 -0.06 0.03 3 1 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 -0.14 0.00 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 -0.05 0.46 0.02 0.05 -0.56 -0.04 -0.05 0.52 0.04 9 1 0.17 -0.19 0.47 0.13 -0.13 0.37 -0.14 0.15 -0.40 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 1 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.01 13 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 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 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 16 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 0.01 37 38 39 AG AU AU Frequencies -- 3302.9867 3304.2249 3315.9274 Red. masses -- 1.0705 1.0693 1.0848 Frc consts -- 6.8808 6.8787 7.0276 IR Inten -- 0.0000 41.3715 12.2355 Raman Activ -- 49.0291 0.0000 0.0000 Depolar (P) -- 0.6361 0.0000 0.0000 Depolar (U) -- 0.7776 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.00 -0.04 0.00 -0.01 0.04 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 3 1 0.01 0.54 0.00 0.01 0.50 0.00 -0.01 -0.45 0.00 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 0.00 -0.05 0.00 -0.01 0.11 0.01 0.01 -0.05 0.00 9 1 0.01 -0.01 0.03 -0.02 0.02 -0.06 0.02 -0.01 0.04 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 1 -0.30 -0.17 -0.08 -0.31 -0.17 -0.09 -0.22 -0.13 -0.06 13 1 0.00 0.29 0.00 0.00 0.31 0.00 0.00 0.47 0.00 14 6 -0.03 0.01 -0.01 0.03 -0.01 0.01 0.03 -0.03 0.01 15 1 0.00 -0.29 0.00 0.00 0.31 0.00 0.00 0.47 0.00 16 1 0.30 0.17 0.08 -0.31 -0.17 -0.09 -0.22 -0.13 -0.06 40 41 42 AG AG AU Frequencies -- 3315.9331 3385.4195 3385.4700 Red. masses -- 1.0835 1.1139 1.1139 Frc consts -- 7.0193 7.5218 7.5220 IR Inten -- 0.0000 0.0000 45.3068 Raman Activ -- 253.4959 153.5489 0.0000 Depolar (P) -- 0.1526 0.5935 0.0000 Depolar (U) -- 0.2648 0.7449 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 0.43 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 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 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 9 1 0.01 -0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.01 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 1 0.24 0.14 0.07 0.47 0.25 0.13 -0.47 -0.25 -0.13 13 1 0.00 -0.48 0.00 -0.01 0.43 0.00 0.02 -0.43 0.00 14 6 0.03 -0.03 0.01 0.04 0.06 0.01 0.04 0.06 0.01 15 1 0.00 0.48 0.00 0.01 -0.43 0.00 0.02 -0.43 0.00 16 1 -0.24 -0.14 -0.07 -0.47 -0.25 -0.13 -0.47 -0.25 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 1 and mass 1.00783 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 -- 113.467671323.204501340.13661 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) 96.00636 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.43 123.28 167.11 358.01 541.69 (Kelvin) 639.78 727.36 981.67 1071.57 1229.52 1403.42 1478.89 1511.46 1575.76 1600.11 1602.37 1669.30 1690.62 1693.79 1878.39 1981.86 2057.16 2076.89 2114.41 2116.70 2154.91 2321.90 2326.85 2369.78 2382.94 2669.85 2673.47 4602.30 4612.81 4645.68 4680.55 4752.26 4754.04 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 0.114547D-55 -55.941016 -128.808950 Total V=0 0.270426D+15 14.432049 33.231021 Vib (Bot) 0.244071D-68 -68.612484 -157.986083 Vib (Bot) 1 0.289638D+01 0.461855 1.063461 Vib (Bot) 2 0.240129D+01 0.380444 0.876005 Vib (Bot) 3 0.176105D+01 0.245771 0.565908 Vib (Bot) 4 0.784783D+00 -0.105251 -0.242348 Vib (Bot) 5 0.481404D+00 -0.317490 -0.731048 Vib (Bot) 6 0.387310D+00 -0.411941 -0.948530 Vib (Bot) 7 0.323499D+00 -0.490127 -1.128558 Vib (V=0) 0.576211D+02 1.760581 4.053888 Vib (V=0) 1 0.343922D+01 0.536460 1.235244 Vib (V=0) 2 0.295279D+01 0.470233 1.082751 Vib (V=0) 3 0.233065D+01 0.367477 0.846148 Vib (V=0) 4 0.143053D+01 0.155497 0.358044 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 0.091235 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.160572D+06 5.205670 11.986499 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027336 0.000001232 -0.000002602 2 6 -0.000067372 -0.000001645 0.000044424 3 1 -0.000002540 -0.000008017 0.000006149 4 6 0.000067372 0.000001645 -0.000044424 5 1 0.000019371 -0.000003683 -0.000003470 6 1 0.000002623 0.000002751 -0.000000131 7 6 -0.000027336 -0.000001232 0.000002602 8 1 -0.000019371 0.000003683 0.000003470 9 1 -0.000002623 -0.000002751 0.000000131 10 1 0.000002540 0.000008017 -0.000006149 11 6 -0.000027039 -0.000001469 0.000001872 12 1 0.000003692 0.000002610 -0.000006146 13 1 -0.000002814 0.000005614 0.000000835 14 6 0.000027039 0.000001469 -0.000001872 15 1 0.000002814 -0.000005614 -0.000000835 16 1 -0.000003692 -0.000002610 0.000006146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067372 RMS 0.000018962 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= 70.71 degrees. ClnCor: largest displacement from symmetrization is 1.03D-11 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 -3.53417 0.00003 0.00000 -0.00003 -0.00003 -3.53420 Y1 -0.85827 0.00000 0.00000 0.00007 0.00007 -0.85820 Z1 0.31953 0.00000 0.00000 0.00010 0.00011 0.31963 X2 -1.02777 -0.00007 0.00000 -0.00006 -0.00006 -1.02783 Y2 0.32078 0.00000 0.00000 -0.00002 -0.00002 0.32075 Z2 0.99664 0.00004 0.00000 0.00016 0.00016 0.99680 X3 -3.57207 0.00000 0.00000 -0.00007 -0.00008 -3.57215 Y3 -2.89299 -0.00001 0.00000 0.00004 0.00005 -2.89295 Z3 0.31248 0.00001 0.00000 0.00027 0.00028 0.31275 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 1.22740 -0.00002 0.00000 -0.00031 -0.00032 1.22708 Y8 -2.35600 0.00000 0.00000 0.00001 0.00001 -2.35599 Z8 -1.13867 0.00000 0.00000 -0.00024 -0.00024 -1.13891 X9 0.39693 0.00000 0.00000 -0.00010 -0.00011 0.39682 Y9 0.37339 0.00000 0.00000 0.00018 0.00018 0.37357 Z9 -2.82104 0.00000 0.00000 -0.00004 -0.00004 -2.82108 X10 3.57207 0.00000 0.00000 0.00007 0.00008 3.57215 Y10 2.89299 0.00001 0.00000 -0.00004 -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 -7.31883 0.00000 0.00000 0.00004 0.00004 -7.31880 Y12 -0.51883 0.00000 0.00000 -0.00010 -0.00009 -0.51892 Z12 -0.77053 -0.00001 0.00000 -0.00027 -0.00025 -0.77079 X13 -5.62171 0.00000 0.00000 -0.00020 -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 5.58649 0.00003 0.00000 0.00008 0.00008 5.58657 Y14 -0.41375 0.00000 0.00000 0.00001 0.00001 -0.41374 Z14 0.27690 0.00000 0.00000 0.00004 0.00003 0.27693 X15 5.62171 0.00000 0.00000 0.00020 0.00019 5.62190 Y15 -2.44419 -0.00001 0.00000 0.00000 0.00000 -2.44419 Z15 0.29068 0.00000 0.00000 0.00009 0.00008 0.29076 X16 7.31883 0.00000 0.00000 -0.00004 -0.00004 7.31880 Y16 0.51883 0.00000 0.00000 0.00010 0.00009 0.51892 Z16 0.77053 0.00001 0.00000 0.00027 0.00025 0.77079 Item Value Threshold Converged? Maximum Force 0.000067 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=-2.091985D-08 Optimization completed. -- Stationary point found. 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CERTAIN, FAILURE IS NEVER FINAL. Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 03 12:51:00 2014.