Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7996. 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 23-Nov-2015 ****************************************** %mem=4GB %chk=\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\react_anti_631g_f req.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------- 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=-5,75=-5,140=1/1,2,3; 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 -0.55954 0.17887 0.5041 C 0.55954 -0.17887 -0.5041 H -0.66816 1.26991 0.56228 H -0.24429 -0.16007 1.50165 H 0.66816 -1.26991 -0.56228 H 0.24429 0.16007 -1.50165 C -1.88123 -0.44521 0.14877 C -2.99848 0.22521 -0.135 H -1.89638 -1.53648 0.11594 H -3.92368 -0.28403 -0.39171 H -3.03217 1.31305 -0.11704 C 1.88123 0.44521 -0.14877 C 2.99848 -0.22521 0.135 H 1.89638 1.53648 -0.11594 H 3.92368 0.28403 0.39171 H 3.03217 -1.31305 0.11704 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 -0.559543 0.178873 0.504100 2 6 0 0.559543 -0.178873 -0.504100 3 1 0 -0.668160 1.269908 0.562277 4 1 0 -0.244289 -0.160072 1.501649 5 1 0 0.668160 -1.269908 -0.562277 6 1 0 0.244289 0.160072 -1.501649 7 6 0 -1.881231 -0.445212 0.148773 8 6 0 -2.998477 0.225208 -0.135001 9 1 0 -1.896375 -1.536483 0.115940 10 1 0 -3.923679 -0.284031 -0.391712 11 1 0 -3.032167 1.313045 -0.117043 12 6 0 1.881231 0.445212 -0.148773 13 6 0 2.998477 -0.225208 0.135001 14 1 0 1.896375 1.536483 -0.115940 15 1 0 3.923679 0.284031 0.391712 16 1 0 3.032167 -1.313045 0.117043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548161 0.000000 3 H 1.097971 2.177930 0.000000 4 H 1.099715 2.160909 1.762648 0.000000 5 H 2.177930 1.097971 3.082375 2.514774 0.000000 6 H 2.160909 1.099715 2.514774 3.059575 1.762648 7 C 1.504194 2.540582 2.141066 2.142699 2.772203 8 C 2.521705 3.599864 2.647257 3.226858 3.982733 9 H 2.209125 2.873863 3.095732 2.558141 2.666061 10 H 3.512004 4.485863 3.731384 4.139818 4.699578 11 H 2.790347 3.908454 2.460054 3.544362 4.534567 12 C 2.540582 1.504194 2.772203 2.758278 2.141066 13 C 3.599864 2.521705 3.982733 3.519588 2.647257 14 H 2.873863 2.209125 2.666061 3.174482 3.095732 15 H 4.485863 3.512004 4.699578 4.336029 3.731384 16 H 3.908454 2.790347 4.534567 3.739204 2.460054 6 7 8 9 10 6 H 0.000000 7 C 2.758278 0.000000 8 C 3.519588 1.333503 0.000000 9 H 3.174482 1.091870 2.093121 0.000000 10 H 4.336029 2.118891 1.086841 2.436454 0.000000 11 H 3.739204 2.118202 1.088507 3.076380 1.849564 12 C 2.142699 3.877823 4.884684 4.274049 5.855578 13 C 3.226858 4.884684 6.019903 5.067483 6.942415 14 H 2.558141 4.274049 5.067483 4.886905 6.104371 15 H 4.139818 5.855578 6.942415 6.104371 7.906799 16 H 3.544362 4.989551 6.228837 4.933604 7.049929 11 12 13 14 15 11 H 0.000000 12 C 4.989551 0.000000 13 C 6.228837 1.333503 0.000000 14 H 4.933604 1.091870 2.093121 0.000000 15 H 7.049929 2.118891 1.086841 2.436454 0.000000 16 H 6.612661 2.118202 1.088507 3.076380 1.849564 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 -0.559543 0.178873 0.504100 2 6 0 0.559543 -0.178873 -0.504100 3 1 0 -0.668160 1.269908 0.562277 4 1 0 -0.244289 -0.160072 1.501649 5 1 0 0.668160 -1.269908 -0.562277 6 1 0 0.244289 0.160072 -1.501649 7 6 0 -1.881231 -0.445212 0.148773 8 6 0 -2.998477 0.225208 -0.135001 9 1 0 -1.896375 -1.536483 0.115940 10 1 0 -3.923679 -0.284031 -0.391712 11 1 0 -3.032167 1.313045 -0.117043 12 6 0 1.881231 0.445212 -0.148773 13 6 0 2.998477 -0.225208 0.135001 14 1 0 1.896375 1.536483 -0.115940 15 1 0 3.923679 0.284031 0.391712 16 1 0 3.032167 -1.313045 0.117043 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2792286 1.3346642 1.3142555 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4827738868 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611710627 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. 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=27979662. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 7.63D+01 5.71D+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= 1.23D+01 8.81D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 7.99D-01 1.66D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.52D-03 1.14D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 4.17D-05 7.72D-04. 20 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 6.39D-08 2.89D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 7.12D-11 9.68D-07. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 9.66D-14 4.46D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 161 with 27 vectors. Isotropic polarizability for W= 0.000000 63.29 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18736 -10.18722 -10.18699 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80863 -0.76793 -0.70914 -0.63052 Alpha occ. eigenvalues -- -0.55581 -0.54728 -0.47484 -0.45811 -0.43916 Alpha occ. eigenvalues -- -0.40101 -0.39954 -0.38021 -0.35060 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01995 0.02740 0.10997 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14704 0.15082 0.15794 0.18784 0.18829 Alpha virt. eigenvalues -- 0.19135 0.20592 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37522 0.37742 0.48795 0.51647 0.53034 Alpha virt. eigenvalues -- 0.53181 0.54843 0.58047 0.60563 0.60758 Alpha virt. eigenvalues -- 0.65084 0.66977 0.67847 0.68782 0.70382 Alpha virt. eigenvalues -- 0.74653 0.76285 0.79370 0.83500 0.84898 Alpha virt. eigenvalues -- 0.86695 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95925 0.96569 0.99383 1.10447 Alpha virt. eigenvalues -- 1.17503 1.18906 1.30461 1.30959 1.33674 Alpha virt. eigenvalues -- 1.37829 1.47354 1.48768 1.60926 1.62171 Alpha virt. eigenvalues -- 1.67719 1.71128 1.75443 1.85541 1.90204 Alpha virt. eigenvalues -- 1.91170 1.94113 1.98928 1.99922 2.01708 Alpha virt. eigenvalues -- 2.08912 2.13624 2.20153 2.23353 2.25379 Alpha virt. eigenvalues -- 2.34889 2.35735 2.41829 2.46361 2.51940 Alpha virt. eigenvalues -- 2.59872 2.61715 2.78463 2.78807 2.85135 Alpha virt. eigenvalues -- 2.93634 4.10562 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39384 4.51478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054554 0.351914 0.367800 0.363115 -0.038444 -0.043985 2 C 0.351914 5.054554 -0.038444 -0.043985 0.367800 0.363115 3 H 0.367800 -0.038444 0.597679 -0.035500 0.005349 -0.004588 4 H 0.363115 -0.043985 -0.035500 0.596246 -0.004588 0.006297 5 H -0.038444 0.367800 0.005349 -0.004588 0.597679 -0.035500 6 H -0.043985 0.363115 -0.004588 0.006297 -0.035500 0.596246 7 C 0.388351 -0.041024 -0.037931 -0.032401 -0.002063 0.000499 8 C -0.032352 -0.001591 -0.006769 0.000816 0.000083 0.001649 9 H -0.056905 -0.002109 0.005400 -0.001955 0.004043 -0.000168 10 H 0.004904 -0.000103 0.000054 -0.000207 0.000005 -0.000051 11 H -0.012404 0.000191 0.007085 0.000154 0.000020 0.000066 12 C -0.041024 0.388351 -0.002063 0.000499 -0.037931 -0.032401 13 C -0.001591 -0.032352 0.000083 0.001649 -0.006769 0.000816 14 H -0.002109 -0.056905 0.004043 -0.000168 0.005400 -0.001955 15 H -0.000103 0.004904 0.000005 -0.000051 0.000054 -0.000207 16 H 0.000191 -0.012404 0.000020 0.000066 0.007085 0.000154 7 8 9 10 11 12 1 C 0.388351 -0.032352 -0.056905 0.004904 -0.012404 -0.041024 2 C -0.041024 -0.001591 -0.002109 -0.000103 0.000191 0.388351 3 H -0.037931 -0.006769 0.005400 0.000054 0.007085 -0.002063 4 H -0.032401 0.000816 -0.001955 -0.000207 0.000154 0.000499 5 H -0.002063 0.000083 0.004043 0.000005 0.000020 -0.037931 6 H 0.000499 0.001649 -0.000168 -0.000051 0.000066 -0.032401 7 C 4.770337 0.685003 0.367101 -0.024692 -0.035267 0.003959 8 C 0.685003 5.007053 -0.047491 0.365374 0.368719 -0.000045 9 H 0.367101 -0.047491 0.610171 -0.008205 0.006120 0.000030 10 H -0.024692 0.365374 -0.008205 0.568448 -0.043779 0.000002 11 H -0.035267 0.368719 0.006120 -0.043779 0.574893 -0.000008 12 C 0.003959 -0.000045 0.000030 0.000002 -0.000008 4.770337 13 C -0.000045 -0.000001 0.000000 0.000000 0.000000 0.685003 14 H 0.000030 0.000000 0.000006 0.000000 0.000000 0.367101 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024692 16 H -0.000008 0.000000 0.000000 0.000000 0.000000 -0.035267 13 14 15 16 1 C -0.001591 -0.002109 -0.000103 0.000191 2 C -0.032352 -0.056905 0.004904 -0.012404 3 H 0.000083 0.004043 0.000005 0.000020 4 H 0.001649 -0.000168 -0.000051 0.000066 5 H -0.006769 0.005400 0.000054 0.007085 6 H 0.000816 -0.001955 -0.000207 0.000154 7 C -0.000045 0.000030 0.000002 -0.000008 8 C -0.000001 0.000000 0.000000 0.000000 9 H 0.000000 0.000006 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.685003 0.367101 -0.024692 -0.035267 13 C 5.007053 -0.047491 0.365374 0.368719 14 H -0.047491 0.610171 -0.008205 0.006120 15 H 0.365374 -0.008205 0.568448 -0.043779 16 H 0.368719 0.006120 -0.043779 0.574893 Mulliken charges: 1 1 C -0.301914 2 C -0.301914 3 H 0.137778 4 H 0.150014 5 H 0.137778 6 H 0.150014 7 C -0.041852 8 C -0.340448 9 H 0.123961 10 H 0.138250 11 H 0.134210 12 C -0.041852 13 C -0.340448 14 H 0.123961 15 H 0.138250 16 H 0.134210 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014122 2 C -0.014122 7 C 0.082109 8 C -0.067987 12 C 0.082109 13 C -0.067987 APT charges: 1 1 C 0.103746 2 C 0.103746 3 H -0.041182 4 H -0.043771 5 H -0.041182 6 H -0.043771 7 C 0.069894 8 C -0.106856 9 H -0.013633 10 H 0.013837 11 H 0.017965 12 C 0.069895 13 C -0.106856 14 H -0.013633 15 H 0.013837 16 H 0.017965 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.018793 2 C 0.018793 7 C 0.056262 8 C -0.075054 12 C 0.056262 13 C -0.075054 Electronic spatial extent (au): = 926.3293 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= -38.3816 YY= -35.7642 ZZ= -40.5724 XY= 0.0852 XZ= 1.1489 YZ= -0.1016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1422 YY= 2.4752 ZZ= -2.3330 XY= 0.0852 XZ= 1.1489 YZ= -0.1016 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= -1038.4854 YYYY= -100.1659 ZZZZ= -84.1703 XXXY= 8.2093 XXXZ= 27.8929 YYYX= 0.5444 YYYZ= -0.9708 ZZZX= -0.2430 ZZZY= -2.0619 XXYY= -187.2942 XXZZ= -215.8122 YYZZ= -33.3347 XXYZ= 1.7386 YYXZ= 0.3392 ZZXY= 0.8993 N-N= 2.114827738868D+02 E-N=-9.649320924507D+02 KE= 2.322230583047D+02 Symmetry AG KE= 1.176806068486D+02 Symmetry AU KE= 1.145424514562D+02 Exact polarizability: 93.124 -8.576 58.946 9.512 -1.150 37.804 Approx polarizability: 117.161 -19.628 87.962 15.890 -4.340 53.961 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 --- -7.8786 -2.9413 -0.0004 0.0005 0.0005 1.2474 Low frequencies --- 73.5170 80.5242 120.9957 Diagonal vibrational polarizability: 1.5876746 0.9597445 3.7804937 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 -- 73.5170 80.5242 120.9955 Red. masses -- 2.6976 2.6892 2.4754 Frc consts -- 0.0086 0.0103 0.0214 IR Inten -- 0.0169 0.1204 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.12 -0.01 0.18 -0.06 0.06 -0.09 0.10 2 6 -0.04 0.02 0.12 -0.01 0.18 -0.06 -0.06 0.09 -0.10 3 1 -0.05 0.02 0.10 -0.11 0.18 -0.15 0.06 -0.10 0.29 4 1 -0.05 0.04 0.13 0.06 0.30 -0.04 0.19 -0.25 0.00 5 1 -0.05 0.02 0.10 -0.11 0.18 -0.15 -0.06 0.10 -0.29 6 1 -0.05 0.04 0.13 0.06 0.30 -0.04 -0.19 0.25 0.00 7 6 -0.02 0.00 0.10 0.05 0.00 0.04 0.03 -0.04 0.13 8 6 0.05 -0.02 -0.21 -0.05 -0.18 0.02 0.13 0.02 -0.10 9 1 -0.06 -0.01 0.32 0.19 -0.01 0.15 -0.06 -0.04 0.28 10 1 0.07 -0.03 -0.25 0.01 -0.33 0.11 0.11 0.07 -0.12 11 1 0.10 -0.01 -0.45 -0.19 -0.18 -0.09 0.23 0.03 -0.26 12 6 -0.02 0.00 0.10 0.05 0.00 0.04 -0.03 0.04 -0.13 13 6 0.05 -0.02 -0.21 -0.05 -0.18 0.02 -0.13 -0.02 0.10 14 1 -0.06 -0.01 0.32 0.19 -0.01 0.15 0.06 0.04 -0.28 15 1 0.07 -0.03 -0.25 0.01 -0.33 0.11 -0.11 -0.07 0.12 16 1 0.10 -0.01 -0.45 -0.19 -0.18 -0.09 -0.23 -0.03 0.26 4 5 6 AU AG AG Frequencies -- 220.2790 348.9012 394.6254 Red. masses -- 1.7685 2.4934 1.9833 Frc consts -- 0.0506 0.1788 0.1820 IR Inten -- 0.1577 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.13 0.07 0.08 0.01 0.06 0.03 0.08 2 6 -0.02 0.04 0.13 -0.07 -0.08 -0.01 -0.06 -0.03 -0.08 3 1 -0.03 0.03 0.21 0.06 0.09 -0.15 0.23 0.04 0.24 4 1 -0.10 -0.05 0.13 0.11 0.22 0.04 0.09 -0.17 0.00 5 1 -0.03 0.03 0.21 -0.06 -0.09 0.15 -0.23 -0.04 -0.24 6 1 -0.10 -0.05 0.13 -0.11 -0.22 -0.04 -0.09 0.17 0.00 7 6 0.04 0.02 -0.10 0.17 0.01 -0.04 0.02 0.15 0.02 8 6 -0.01 -0.04 -0.03 0.16 -0.01 0.02 -0.08 -0.05 -0.04 9 1 0.17 0.03 -0.41 0.30 0.02 -0.29 0.12 0.15 -0.09 10 1 0.08 -0.10 -0.27 0.21 0.01 -0.18 0.08 -0.29 -0.15 11 1 -0.17 -0.05 0.27 0.11 -0.01 0.28 -0.38 -0.06 0.01 12 6 0.04 0.02 -0.10 -0.17 -0.01 0.04 -0.02 -0.15 -0.02 13 6 -0.01 -0.04 -0.03 -0.16 0.01 -0.02 0.08 0.05 0.04 14 1 0.17 0.03 -0.41 -0.30 -0.02 0.29 -0.12 -0.15 0.09 15 1 0.08 -0.10 -0.27 -0.21 -0.01 0.18 -0.08 0.29 0.15 16 1 -0.17 -0.05 0.27 -0.11 0.01 -0.28 0.38 0.06 -0.01 7 8 9 AU AG AU Frequencies -- 462.2320 625.7541 669.4319 Red. masses -- 1.9618 1.5558 1.4829 Frc consts -- 0.2470 0.3589 0.3915 IR Inten -- 2.9021 0.0000 19.9857 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 0.00 -0.03 0.01 0.04 -0.03 0.03 0.05 2 6 0.10 -0.06 0.00 0.03 -0.01 -0.04 -0.03 0.03 0.05 3 1 0.30 -0.05 0.18 -0.11 0.01 -0.11 -0.06 0.02 0.20 4 1 0.06 -0.27 -0.05 0.09 0.18 0.06 -0.18 -0.13 0.04 5 1 0.30 -0.05 0.18 0.11 -0.01 0.11 -0.06 0.02 0.20 6 1 0.06 -0.27 -0.05 -0.09 -0.18 -0.06 -0.18 -0.13 0.04 7 6 0.00 0.13 0.01 -0.08 -0.04 0.11 0.04 -0.01 -0.12 8 6 -0.10 -0.03 -0.02 -0.03 0.01 -0.03 0.01 -0.01 0.02 9 1 -0.03 0.13 0.10 -0.03 -0.03 -0.23 -0.01 -0.02 0.21 10 1 0.00 -0.26 0.09 0.05 0.09 -0.49 -0.13 0.02 0.47 11 1 -0.33 -0.03 -0.18 -0.06 0.01 0.31 0.14 0.00 -0.28 12 6 0.00 0.13 0.01 0.08 0.04 -0.11 0.04 -0.01 -0.12 13 6 -0.10 -0.03 -0.02 0.03 -0.01 0.03 0.01 -0.01 0.02 14 1 -0.03 0.13 0.10 0.03 0.03 0.23 -0.01 -0.02 0.21 15 1 0.00 -0.26 0.09 -0.05 -0.09 0.49 -0.13 0.02 0.47 16 1 -0.33 -0.03 -0.18 0.06 -0.01 -0.31 0.14 0.00 -0.28 10 11 12 AU AU AG Frequencies -- 788.2962 938.3703 938.5053 Red. masses -- 1.2180 2.0203 1.3482 Frc consts -- 0.4460 1.0481 0.6997 IR Inten -- 4.0616 10.8058 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.05 0.13 0.06 0.04 0.01 0.03 0.02 2 6 -0.04 0.05 -0.05 0.13 0.06 0.04 -0.01 -0.03 -0.02 3 1 -0.05 0.02 0.46 0.17 0.07 0.04 0.05 0.03 0.04 4 1 0.16 -0.39 -0.26 0.15 0.07 0.04 0.02 0.00 0.01 5 1 -0.05 0.02 0.46 0.17 0.07 0.04 -0.05 -0.03 -0.04 6 1 0.16 -0.39 -0.26 0.15 0.07 0.04 -0.02 0.00 -0.01 7 6 -0.01 -0.01 0.04 -0.06 -0.06 -0.04 -0.02 -0.01 0.02 8 6 0.02 -0.01 0.00 -0.11 -0.03 0.02 0.01 -0.01 -0.11 9 1 0.09 -0.01 0.00 0.04 -0.07 0.02 0.06 -0.01 0.00 10 1 0.01 0.06 -0.10 -0.25 0.35 -0.26 -0.20 0.09 0.46 11 1 0.10 -0.01 0.05 0.32 -0.01 -0.15 -0.02 -0.02 0.46 12 6 -0.01 -0.01 0.04 -0.06 -0.06 -0.04 0.02 0.01 -0.02 13 6 0.02 -0.01 0.00 -0.11 -0.03 0.02 -0.01 0.01 0.11 14 1 0.09 -0.01 0.00 0.04 -0.07 0.02 -0.06 0.01 0.00 15 1 0.01 0.06 -0.10 -0.25 0.35 -0.26 0.20 -0.09 -0.46 16 1 0.10 -0.01 0.05 0.32 -0.01 -0.15 0.02 0.02 -0.46 13 14 15 AU AG AG Frequencies -- 940.0033 941.8545 1002.5000 Red. masses -- 1.4146 1.4229 1.8479 Frc consts -- 0.7365 0.7437 1.0942 IR Inten -- 62.8676 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 0.00 -0.10 -0.04 0.15 -0.03 0.08 2 6 -0.04 -0.02 -0.01 0.00 0.10 0.04 -0.15 0.03 -0.08 3 1 -0.06 -0.02 -0.02 -0.19 -0.10 -0.19 0.03 -0.02 -0.22 4 1 -0.07 -0.02 -0.01 0.03 0.10 0.01 0.38 0.30 0.11 5 1 -0.06 -0.02 -0.02 0.19 0.10 0.19 -0.03 0.02 0.22 6 1 -0.07 -0.02 -0.01 -0.03 -0.10 -0.01 -0.38 -0.30 -0.11 7 6 0.03 0.02 -0.03 0.02 0.02 0.03 -0.02 -0.04 -0.06 8 6 0.00 0.01 0.12 0.06 0.05 -0.02 -0.06 0.01 0.00 9 1 -0.02 0.02 0.01 -0.23 0.03 -0.07 -0.14 -0.04 -0.21 10 1 0.22 -0.10 -0.44 0.21 -0.32 0.16 -0.14 0.06 0.15 11 1 0.03 0.02 -0.47 -0.38 0.03 0.07 0.02 0.02 -0.24 12 6 0.03 0.02 -0.03 -0.02 -0.02 -0.03 0.02 0.04 0.06 13 6 0.00 0.01 0.12 -0.06 -0.05 0.02 0.06 -0.01 0.00 14 1 -0.02 0.02 0.01 0.23 -0.03 0.07 0.14 0.04 0.21 15 1 0.22 -0.10 -0.44 -0.21 0.32 -0.16 0.14 -0.06 -0.15 16 1 0.03 0.02 -0.47 0.38 -0.03 -0.07 -0.02 -0.02 0.24 16 17 18 AG AU AG Frequencies -- 1033.6923 1035.8767 1042.7691 Red. masses -- 2.4900 1.0883 1.3227 Frc consts -- 1.5676 0.6880 0.8474 IR Inten -- 0.0000 19.6451 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.05 0.20 0.01 0.00 0.01 0.00 0.00 0.07 2 6 0.15 -0.05 -0.20 0.01 0.00 0.01 0.00 0.00 -0.07 3 1 -0.35 0.04 0.11 -0.08 -0.01 0.03 -0.05 0.01 -0.06 4 1 -0.15 0.15 0.24 0.11 0.05 -0.01 0.03 0.09 0.09 5 1 0.35 -0.04 -0.11 -0.08 -0.01 0.03 0.05 -0.01 0.06 6 1 0.15 -0.15 -0.24 0.11 0.05 -0.01 -0.03 -0.09 -0.09 7 6 0.02 0.01 -0.02 -0.02 -0.02 0.05 0.02 -0.01 -0.09 8 6 0.03 0.02 0.01 0.00 0.01 -0.01 -0.01 0.00 0.01 9 1 0.04 0.02 -0.22 0.05 0.00 -0.54 -0.20 -0.02 0.55 10 1 0.03 -0.10 0.25 -0.03 -0.05 0.24 0.05 0.00 -0.18 11 1 -0.02 0.02 -0.27 0.01 0.02 -0.34 -0.10 0.00 0.27 12 6 -0.02 -0.01 0.02 -0.02 -0.02 0.05 -0.02 0.01 0.09 13 6 -0.03 -0.02 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.01 14 1 -0.04 -0.02 0.22 0.05 0.00 -0.54 0.20 0.02 -0.55 15 1 -0.03 0.10 -0.25 -0.03 -0.05 0.24 -0.05 0.00 0.18 16 1 0.02 -0.02 0.27 0.01 0.02 -0.34 0.10 0.00 -0.27 19 20 21 AU AG AU Frequencies -- 1068.1541 1203.3512 1251.1497 Red. masses -- 1.3458 2.0964 1.4144 Frc consts -- 0.9047 1.7886 1.3045 IR Inten -- 9.6070 0.0000 0.6509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 -0.02 0.02 0.15 -0.01 0.03 0.07 -0.02 2 6 -0.06 -0.03 -0.02 -0.02 -0.15 0.01 0.03 0.07 -0.02 3 1 0.27 0.00 -0.12 0.24 0.15 0.27 0.43 0.11 0.04 4 1 -0.30 -0.06 0.04 0.07 -0.14 -0.12 -0.44 -0.11 0.07 5 1 0.27 0.00 -0.12 -0.24 -0.15 -0.27 0.43 0.11 0.04 6 1 -0.30 -0.06 0.04 -0.07 0.14 0.12 -0.44 -0.11 0.07 7 6 0.02 0.07 0.04 -0.06 -0.13 -0.02 -0.06 -0.08 0.01 8 6 -0.01 -0.05 -0.01 0.05 0.05 0.01 0.04 0.03 0.01 9 1 0.40 0.07 -0.09 -0.29 -0.12 -0.07 -0.07 -0.08 -0.07 10 1 -0.13 0.17 0.01 0.18 -0.21 0.04 0.13 -0.14 0.00 11 1 0.29 -0.04 -0.01 -0.26 0.04 -0.07 -0.14 0.02 -0.02 12 6 0.02 0.07 0.04 0.06 0.13 0.02 -0.06 -0.08 0.01 13 6 -0.01 -0.05 -0.01 -0.05 -0.05 -0.01 0.04 0.03 0.01 14 1 0.40 0.07 -0.09 0.29 0.12 0.07 -0.07 -0.08 -0.07 15 1 -0.13 0.17 0.01 -0.18 0.21 -0.04 0.13 -0.14 0.00 16 1 0.29 -0.04 -0.01 0.26 -0.04 0.07 -0.14 0.02 -0.02 22 23 24 AU AG AG Frequencies -- 1289.1552 1323.7389 1339.0493 Red. masses -- 1.2799 1.1072 1.2596 Frc consts -- 1.2532 1.1430 1.3307 IR Inten -- 6.4308 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.04 0.03 -0.02 0.03 0.01 -0.04 0.02 2 6 -0.08 0.00 0.04 -0.03 0.02 -0.03 -0.01 0.04 -0.02 3 1 0.44 0.06 -0.13 0.36 0.02 -0.16 0.23 -0.01 -0.14 4 1 0.45 0.04 -0.11 -0.45 0.02 0.20 -0.17 0.03 0.10 5 1 0.44 0.06 -0.13 -0.36 -0.02 0.16 -0.23 0.01 0.14 6 1 0.45 0.04 -0.11 0.45 -0.02 -0.20 0.17 -0.03 -0.10 7 6 -0.02 -0.03 -0.04 -0.02 0.01 0.01 -0.02 -0.06 0.00 8 6 0.01 0.03 0.01 0.02 -0.03 0.00 -0.01 0.07 0.00 9 1 0.18 -0.03 0.07 -0.26 0.02 -0.10 0.53 -0.08 0.13 10 1 0.05 -0.08 0.06 0.04 -0.06 0.00 0.03 -0.02 0.01 11 1 -0.06 0.02 -0.04 0.14 -0.03 0.04 -0.25 0.06 -0.07 12 6 -0.02 -0.03 -0.04 0.02 -0.01 -0.01 0.02 0.06 0.00 13 6 0.01 0.03 0.01 -0.02 0.03 0.00 0.01 -0.07 0.00 14 1 0.18 -0.03 0.07 0.26 -0.02 0.10 -0.53 0.08 -0.13 15 1 0.05 -0.08 0.06 -0.04 0.06 0.00 -0.03 0.02 -0.01 16 1 -0.06 0.02 -0.04 -0.14 0.03 -0.04 0.25 -0.06 0.07 25 26 27 AU AG AG Frequencies -- 1343.0594 1383.8725 1473.9054 Red. masses -- 1.2415 1.4071 1.1806 Frc consts -- 1.3195 1.5877 1.5112 IR Inten -- 1.3977 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 0.13 0.03 -0.02 0.03 -0.01 -0.01 2 6 0.03 -0.02 -0.01 -0.13 -0.03 0.02 -0.03 0.01 0.01 3 1 -0.20 -0.05 0.02 -0.45 -0.03 0.21 -0.09 -0.02 0.19 4 1 -0.07 -0.01 0.03 -0.42 0.00 0.14 0.01 0.17 0.06 5 1 -0.20 -0.05 0.02 0.45 0.03 -0.21 0.09 0.02 -0.19 6 1 -0.07 -0.01 0.03 0.42 0.00 -0.14 -0.01 -0.17 -0.06 7 6 0.01 -0.06 0.01 0.01 -0.02 0.02 -0.07 0.01 -0.02 8 6 -0.03 0.07 -0.01 -0.01 0.01 0.00 -0.01 0.02 0.00 9 1 0.55 -0.07 0.15 0.00 -0.02 0.01 0.17 0.01 0.06 10 1 -0.03 0.06 -0.02 -0.06 0.11 -0.04 0.22 -0.41 0.05 11 1 -0.30 0.07 -0.07 -0.14 0.01 -0.01 0.39 0.02 0.11 12 6 0.01 -0.06 0.01 -0.01 0.02 -0.02 0.07 -0.01 0.02 13 6 -0.03 0.07 -0.01 0.01 -0.01 0.00 0.01 -0.02 0.00 14 1 0.55 -0.07 0.15 0.00 0.02 -0.01 -0.17 -0.01 -0.06 15 1 -0.03 0.06 -0.02 0.06 -0.11 0.04 -0.22 0.41 -0.05 16 1 -0.30 0.07 -0.07 0.14 -0.01 0.01 -0.39 -0.02 -0.11 28 29 30 AU AG AU Frequencies -- 1476.4562 1508.8492 1523.3903 Red. masses -- 1.1823 1.1106 1.1070 Frc consts -- 1.5185 1.4897 1.5136 IR Inten -- 1.4952 0.0000 5.6264 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 -0.03 -0.04 -0.04 -0.02 -0.04 -0.05 2 6 -0.03 0.01 0.01 0.03 0.04 0.04 -0.02 -0.04 -0.05 3 1 0.08 0.02 -0.10 0.20 -0.03 0.44 0.16 -0.03 0.46 4 1 -0.01 -0.11 -0.04 0.02 0.46 0.13 0.00 0.47 0.13 5 1 0.08 0.02 -0.10 -0.20 0.03 -0.44 0.16 -0.03 0.46 6 1 -0.01 -0.11 -0.04 -0.02 -0.46 -0.13 0.00 0.47 0.13 7 6 0.07 -0.01 0.02 0.02 0.00 0.00 0.01 0.00 0.00 8 6 0.02 -0.02 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 9 1 -0.20 -0.01 -0.06 -0.05 0.00 0.00 -0.02 0.00 0.02 10 1 -0.23 0.43 -0.05 -0.07 0.13 -0.02 -0.04 0.08 -0.01 11 1 -0.41 -0.02 -0.11 -0.12 -0.01 -0.02 -0.08 -0.01 -0.01 12 6 0.07 -0.01 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 13 6 0.02 -0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 14 1 -0.20 -0.01 -0.06 0.05 0.00 0.00 -0.02 0.00 0.02 15 1 -0.23 0.43 -0.05 0.07 -0.13 0.02 -0.04 0.08 -0.01 16 1 -0.41 -0.02 -0.11 0.12 0.01 0.02 -0.08 -0.01 -0.01 31 32 33 AG AU AG Frequencies -- 1731.2306 1734.4732 3021.2335 Red. masses -- 4.4489 4.4989 1.0618 Frc consts -- 7.8562 7.9743 5.7101 IR Inten -- 0.0000 18.1429 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.01 -0.05 0.01 -0.01 -0.01 -0.01 -0.05 2 6 -0.04 0.01 -0.01 -0.05 0.01 -0.01 0.01 0.01 0.05 3 1 -0.11 -0.01 -0.02 0.13 0.02 0.02 -0.04 0.32 0.00 4 1 0.10 0.03 0.00 -0.07 -0.03 -0.01 0.18 -0.20 0.56 5 1 0.11 0.01 0.02 0.13 0.02 0.02 0.04 -0.32 0.00 6 1 -0.10 -0.03 0.00 -0.07 -0.03 -0.01 -0.18 0.20 -0.56 7 6 -0.26 0.11 -0.07 0.27 -0.11 0.07 0.00 0.00 0.00 8 6 0.22 -0.12 0.06 -0.22 0.12 -0.06 0.00 0.00 0.00 9 1 0.25 0.13 0.07 -0.26 -0.12 -0.07 0.00 0.02 0.00 10 1 0.02 0.32 0.02 -0.03 -0.32 -0.02 0.00 0.00 0.00 11 1 -0.31 -0.17 -0.09 0.30 0.17 0.08 0.00 -0.01 0.00 12 6 0.26 -0.11 0.07 0.27 -0.11 0.07 0.00 0.00 0.00 13 6 -0.22 0.12 -0.06 -0.22 0.12 -0.06 0.00 0.00 0.00 14 1 -0.25 -0.13 -0.07 -0.26 -0.12 -0.07 0.00 -0.02 0.00 15 1 -0.02 -0.32 -0.02 -0.03 -0.32 -0.02 0.00 0.00 0.00 16 1 0.31 0.17 0.09 0.30 0.17 0.08 0.00 0.01 0.00 34 35 36 AU AG AU Frequencies -- 3030.7786 3059.6727 3079.7210 Red. masses -- 1.0612 1.0984 1.1026 Frc consts -- 5.7432 6.0584 6.1617 IR Inten -- 53.5155 0.0000 35.7438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.05 0.01 -0.06 0.02 0.01 -0.06 0.03 2 6 -0.01 -0.02 -0.05 -0.01 0.06 -0.02 0.01 -0.06 0.03 3 1 -0.04 0.38 0.01 -0.06 0.62 0.03 -0.06 0.58 0.03 4 1 0.17 -0.19 0.53 -0.09 0.09 -0.29 -0.11 0.11 -0.34 5 1 -0.04 0.38 0.01 0.06 -0.62 -0.03 -0.06 0.58 0.03 6 1 0.17 -0.19 0.53 0.09 -0.09 0.29 -0.11 0.11 -0.34 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 11 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.12 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 16 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 37 38 39 AG AU AU Frequencies -- 3134.9258 3136.0146 3154.8357 Red. masses -- 1.0835 1.0835 1.0661 Frc consts -- 6.2739 6.2782 6.2520 IR Inten -- 0.0000 56.1530 14.7792 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 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 0.00 0.04 0.00 -0.01 0.10 0.01 0.00 0.01 0.00 4 1 -0.01 0.01 -0.03 -0.02 0.01 -0.05 -0.01 0.00 -0.01 5 1 0.00 -0.04 0.00 -0.01 0.10 0.01 0.00 0.01 0.00 6 1 0.01 -0.01 0.03 -0.02 0.01 -0.05 -0.01 0.00 -0.01 7 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.01 -0.02 0.00 8 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.03 -0.01 9 1 0.01 0.68 0.02 0.01 0.67 0.02 0.00 0.16 0.00 10 1 -0.14 -0.08 -0.04 -0.14 -0.08 -0.04 0.34 0.20 0.10 11 1 0.00 0.09 0.00 0.00 0.09 0.00 0.01 -0.55 -0.01 12 6 0.00 0.06 0.00 0.00 -0.06 0.00 0.01 -0.02 0.00 13 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.03 -0.01 14 1 -0.01 -0.68 -0.02 0.01 0.67 0.02 0.00 0.16 0.00 15 1 0.14 0.08 0.04 -0.14 -0.08 -0.04 0.34 0.20 0.10 16 1 0.00 -0.09 0.00 0.00 0.09 0.00 0.01 -0.55 -0.01 40 41 42 AG AG AU Frequencies -- 3155.0923 3233.1533 3233.1807 Red. masses -- 1.0664 1.1155 1.1155 Frc consts -- 6.2546 6.8703 6.8705 IR Inten -- 0.0000 0.0000 45.4243 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 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 4 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 6 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 8 6 0.03 -0.03 0.01 -0.04 -0.06 -0.01 -0.04 -0.06 -0.01 9 1 0.00 -0.17 0.00 0.00 0.08 0.00 0.00 0.08 0.00 10 1 -0.34 -0.20 -0.10 0.47 0.26 0.13 0.47 0.26 0.13 11 1 -0.01 0.55 0.01 -0.02 0.43 0.01 -0.02 0.43 0.01 12 6 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 13 6 -0.03 0.03 -0.01 0.04 0.06 0.01 -0.04 -0.06 -0.01 14 1 0.00 0.17 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 15 1 0.34 0.20 0.10 -0.47 -0.26 -0.13 0.47 0.26 0.13 16 1 0.01 -0.55 -0.01 0.02 -0.43 -0.01 -0.02 0.43 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 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 -- 110.861591352.206161373.20417 X 0.99999 0.00046 0.00535 Y -0.00013 0.99817 -0.06043 Z -0.00537 0.06043 0.99816 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78128 0.06405 0.06307 Rotational constants (GHZ): 16.27923 1.33466 1.31426 Zero-point vibrational energy 374111.6 (Joules/Mol) 89.41481 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.77 115.86 174.09 316.93 501.99 (Kelvin) 567.78 665.05 900.32 963.16 1134.18 1350.10 1350.30 1352.45 1355.12 1442.37 1487.25 1490.39 1500.31 1536.83 1731.35 1800.12 1854.80 1904.56 1926.59 1932.36 1991.08 2120.62 2124.29 2170.89 2191.82 2490.85 2495.52 4346.88 4360.61 4402.18 4431.03 4510.45 4512.02 4539.10 4539.47 4651.78 4651.82 Zero-point correction= 0.142492 (Hartree/Particle) Thermal correction to Energy= 0.149841 Thermal correction to Enthalpy= 0.150786 Thermal correction to Gibbs Free Energy= 0.110902 Sum of electronic and zero-point Energies= -234.469219 Sum of electronic and thermal Energies= -234.461869 Sum of electronic and thermal Enthalpies= -234.460925 Sum of electronic and thermal Free Energies= -234.500809 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.027 25.459 83.942 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.249 19.498 17.990 Vibration 1 0.599 1.966 4.057 Vibration 2 0.600 1.962 3.878 Vibration 3 0.609 1.932 3.084 Vibration 4 0.647 1.810 1.957 Vibration 5 0.726 1.577 1.171 Vibration 6 0.762 1.482 0.983 Vibration 7 0.820 1.334 0.760 Q Log10(Q) Ln(Q) Total Bot 0.974450D-51 -51.011240 -117.457722 Total V=0 0.338996D+15 14.530194 33.457008 Vib (Bot) 0.205275D-63 -63.687664 -146.646265 Vib (Bot) 1 0.280401D+01 0.447779 1.031049 Vib (Bot) 2 0.255733D+01 0.407787 0.938963 Vib (Bot) 3 0.168858D+01 0.227521 0.523886 Vib (Bot) 4 0.897864D+00 -0.046789 -0.107736 Vib (Bot) 5 0.529179D+00 -0.276398 -0.636429 Vib (Bot) 6 0.453429D+00 -0.343490 -0.790916 Vib (Bot) 7 0.367291D+00 -0.434989 -1.001600 Vib (V=0) 0.714119D+02 1.853771 4.268465 Vib (V=0) 1 0.334824D+01 0.524816 1.208434 Vib (V=0) 2 0.310575D+01 0.492166 1.133255 Vib (V=0) 3 0.226105D+01 0.354310 0.815829 Vib (V=0) 4 0.152770D+01 0.184037 0.423761 Vib (V=0) 5 0.122803D+01 0.089210 0.205413 Vib (V=0) 6 0.117498D+01 0.070031 0.161251 Vib (V=0) 7 0.112041D+01 0.049375 0.113691 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162415D+06 5.210626 11.997910 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013189 0.000013029 0.000033648 2 6 -0.000013189 -0.000013029 -0.000033648 3 1 -0.000002127 -0.000005248 -0.000006107 4 1 0.000006763 0.000000158 -0.000002578 5 1 0.000002127 0.000005248 0.000006107 6 1 -0.000006763 -0.000000158 0.000002578 7 6 -0.000018931 0.000005102 -0.000029491 8 6 0.000013444 -0.000014658 -0.000008965 9 1 0.000008138 -0.000002684 0.000010387 10 1 -0.000008415 0.000006208 0.000004455 11 1 -0.000002842 0.000004319 0.000004901 12 6 0.000018931 -0.000005102 0.000029491 13 6 -0.000013444 0.000014658 0.000008965 14 1 -0.000008138 0.000002684 -0.000010387 15 1 0.000008415 -0.000006208 -0.000004455 16 1 0.000002842 -0.000004319 -0.000004901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033648 RMS 0.000012398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00052 0.00068 0.00134 0.00353 0.01124 Eigenvalues --- 0.01252 0.01452 0.02848 0.02994 0.03448 Eigenvalues --- 0.04587 0.04840 0.06022 0.06192 0.06666 Eigenvalues --- 0.07626 0.08233 0.08784 0.08862 0.11713 Eigenvalues --- 0.13025 0.14215 0.15230 0.17126 0.17254 Eigenvalues --- 0.20254 0.21388 0.24097 0.30962 0.43229 Eigenvalues --- 0.51000 0.58303 0.58572 0.69750 0.74470 Eigenvalues --- 0.81586 0.82327 0.84094 0.95157 0.96735 Eigenvalues --- 1.48133 1.48153 Angle between quadratic step and forces= 65.07 degrees. ClnCor: largest displacement from symmetrization is 1.20D-11 for atom 15. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 0.000000 0.000002 -0.000007 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.05738 0.00001 0.00000 0.00006 0.00005 -1.05733 Y1 0.33802 0.00001 0.00000 -0.00003 -0.00003 0.33799 Z1 0.95261 0.00003 0.00000 0.00010 0.00009 0.95270 X2 1.05738 -0.00001 0.00000 -0.00006 -0.00005 1.05733 Y2 -0.33802 -0.00001 0.00000 0.00003 0.00003 -0.33799 Z2 -0.95261 -0.00003 0.00000 -0.00010 -0.00009 -0.95270 X3 -1.26264 0.00000 0.00000 0.00001 -0.00001 -1.26265 Y3 2.39978 -0.00001 0.00000 -0.00005 -0.00006 2.39972 Z3 1.06255 -0.00001 0.00000 0.00007 0.00006 1.06261 X4 -0.46164 0.00001 0.00000 0.00021 0.00019 -0.46145 Y4 -0.30249 0.00000 0.00000 -0.00012 -0.00012 -0.30261 Z4 2.83771 0.00000 0.00000 0.00001 0.00000 2.83771 X5 1.26264 0.00000 0.00000 -0.00001 0.00001 1.26265 Y5 -2.39978 0.00001 0.00000 0.00005 0.00006 -2.39972 Z5 -1.06255 0.00001 0.00000 -0.00007 -0.00006 -1.06261 X6 0.46164 -0.00001 0.00000 -0.00021 -0.00019 0.46145 Y6 0.30249 0.00000 0.00000 0.00012 0.00012 0.30261 Z6 -2.83771 0.00000 0.00000 -0.00001 0.00000 -2.83771 X7 -3.55501 -0.00002 0.00000 0.00005 0.00005 -3.55496 Y7 -0.84133 0.00001 0.00000 -0.00006 -0.00007 -0.84140 Z7 0.28114 -0.00003 0.00000 -0.00005 -0.00008 0.28106 X8 -5.66630 0.00001 0.00000 0.00010 0.00010 -5.66620 Y8 0.42558 -0.00001 0.00000 -0.00003 -0.00005 0.42553 Z8 -0.25511 -0.00001 0.00000 -0.00014 -0.00018 -0.25529 X9 -3.58363 0.00001 0.00000 0.00014 0.00015 -3.58348 Y9 -2.90353 0.00000 0.00000 -0.00007 -0.00009 -2.90362 Z9 0.21909 0.00001 0.00000 0.00028 0.00026 0.21935 X10 -7.41468 -0.00001 0.00000 -0.00007 -0.00006 -7.41474 Y10 -0.53674 0.00001 0.00000 0.00018 0.00016 -0.53658 Z10 -0.74023 0.00000 0.00000 0.00004 -0.00002 -0.74025 X11 -5.72997 0.00000 0.00000 0.00018 0.00018 -5.72979 Y11 2.48130 0.00000 0.00000 -0.00001 -0.00003 2.48126 Z11 -0.22118 0.00000 0.00000 0.00000 -0.00004 -0.22122 X12 3.55501 0.00002 0.00000 -0.00005 -0.00005 3.55496 Y12 0.84133 -0.00001 0.00000 0.00006 0.00007 0.84140 Z12 -0.28114 0.00003 0.00000 0.00005 0.00008 -0.28106 X13 5.66630 -0.00001 0.00000 -0.00010 -0.00010 5.66620 Y13 -0.42558 0.00001 0.00000 0.00003 0.00005 -0.42553 Z13 0.25511 0.00001 0.00000 0.00014 0.00018 0.25529 X14 3.58363 -0.00001 0.00000 -0.00014 -0.00015 3.58348 Y14 2.90353 0.00000 0.00000 0.00007 0.00009 2.90362 Z14 -0.21909 -0.00001 0.00000 -0.00028 -0.00026 -0.21935 X15 7.41468 0.00001 0.00000 0.00007 0.00006 7.41474 Y15 0.53674 -0.00001 0.00000 -0.00018 -0.00016 0.53658 Z15 0.74023 0.00000 0.00000 -0.00004 0.00002 0.74025 X16 5.72997 0.00000 0.00000 -0.00018 -0.00018 5.72979 Y16 -2.48130 0.00000 0.00000 0.00001 0.00003 -2.48126 Z16 0.22118 0.00000 0.00000 0.00000 0.00004 0.22122 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000258 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-1.403564D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RB3LYP|6-31G(d)|C6H10|AO2013|23-No v-2015|0||# freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultraf ine||Title Card Required||0,1|C,-0.559543,0.178873,0.5041|C,0.559543,- 0.178873,-0.5041|H,-0.66816,1.269908,0.562277|H,-0.244289,-0.160072,1. 501649|H,0.66816,-1.269908,-0.562277|H,0.244289,0.160072,-1.501649|C,- 1.881231,-0.445212,0.148773|C,-2.998477,0.225208,-0.135001|H,-1.896375 ,-1.536483,0.11594|H,-3.923679,-0.284031,-0.391712|H,-3.032167,1.31304 5,-0.117043|C,1.881231,0.445212,-0.148773|C,2.998477,-0.225208,0.13500 1|H,1.896375,1.536483,-0.11594|H,3.923679,0.284031,0.391712|H,3.032167 ,-1.313045,0.117043||Version=EM64W-G09RevD.01|State=1-AG|HF=-234.61171 06|RMSD=4.949e-009|RMSF=1.240e-005|ZeroPoint=0.1424916|Thermal=0.14984 14|Dipole=0.,0.,0.|DipoleDeriv=0.0177734,-0.0076367,-0.0151229,-0.0658 428,0.1219612,-0.0181809,-0.0741447,-0.0238392,0.1715025,0.0177734,-0. 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Margaret Thatcher Job cpu time: 0 days 0 hours 1 minutes 27.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 23 16:33:50 2015.