Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11248. 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 14-Dec-2015 ****************************************** %chk=H:\Y3 Computational\hexadiene\React_anti2\react_freq_DFT_anti2.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 -0.56016 -0.21159 -0.49046 H -0.67348 -1.30353 -0.47168 H -0.24323 0.05503 -1.50919 C 0.56016 0.21159 0.49046 H 0.67348 1.30353 0.47168 H 0.24323 -0.05503 1.50919 C 1.87939 -0.44125 0.18035 C 2.99894 0.20336 -0.15029 H 1.89037 -1.53216 0.22488 H 3.92234 -0.32596 -0.37032 H 3.03639 1.28963 -0.20918 C -1.87939 0.44125 -0.18035 C -2.99894 -0.20336 0.15029 H -1.89037 1.53216 -0.22488 H -3.92234 0.32596 0.37032 H -3.03639 -1.28963 0.20918 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 -0.560158 -0.211595 -0.490463 2 1 0 -0.673478 -1.303530 -0.471678 3 1 0 -0.243228 0.055026 -1.509192 4 6 0 0.560158 0.211595 0.490463 5 1 0 0.673478 1.303530 0.471678 6 1 0 0.243228 -0.055026 1.509192 7 6 0 1.879395 -0.441254 0.180352 8 6 0 2.998938 0.203356 -0.150293 9 1 0 1.890372 -1.532157 0.224885 10 1 0 3.922335 -0.325957 -0.370321 11 1 0 3.036390 1.289627 -0.209180 12 6 0 -1.879395 0.441254 -0.180352 13 6 0 -2.998938 -0.203356 0.150293 14 1 0 -1.890372 1.532157 -0.224885 15 1 0 -3.922335 0.325957 0.370321 16 1 0 -3.036390 -1.289627 0.209180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097960 0.000000 3 H 1.099700 1.762732 0.000000 4 C 1.548036 2.177884 2.160686 0.000000 5 H 2.177884 3.082365 2.514549 1.097960 0.000000 6 H 2.160686 2.514549 3.059313 1.099700 1.762732 7 C 2.540503 2.772332 2.757967 1.504249 2.140881 8 C 3.599314 3.982541 3.518557 2.521563 2.646694 9 H 2.874145 2.666608 3.174653 2.209224 3.095619 10 H 4.485562 4.699726 4.335216 3.512000 3.730853 11 H 3.907422 4.533926 3.737668 2.789870 2.459088 12 C 1.504249 2.140881 2.142902 2.540503 2.772332 13 C 2.521563 2.646694 3.227164 3.599314 3.982541 14 H 2.209224 3.095619 2.558212 2.874145 2.666608 15 H 3.512000 3.730853 4.140266 4.485562 4.699726 16 H 2.789870 2.459088 3.544382 3.907422 4.533926 6 7 8 9 10 6 H 0.000000 7 C 2.142902 0.000000 8 C 3.227164 1.333501 0.000000 9 H 2.558212 1.091867 2.093247 0.000000 10 H 4.140266 2.118995 1.086853 2.436814 0.000000 11 H 3.544382 2.118094 1.088510 3.076399 1.849589 12 C 2.757967 3.877812 4.884222 4.274308 5.855320 13 C 3.518557 4.884222 6.019159 5.067211 6.941908 14 H 3.174653 4.274308 5.067211 4.887366 6.104205 15 H 4.335216 5.855320 6.941908 6.104205 7.906479 16 H 3.737668 4.988538 6.227632 4.932753 7.048996 11 12 13 14 15 11 H 0.000000 12 C 4.988537 0.000000 13 C 6.227632 1.333501 0.000000 14 H 4.932753 1.091867 2.093247 0.000000 15 H 7.048996 2.118995 1.086853 2.436814 0.000000 16 H 6.611069 2.118094 1.088510 3.076399 1.849589 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 -0.560158 -0.211595 -0.490463 2 1 0 -0.673478 -1.303530 -0.471678 3 1 0 -0.243228 0.055026 -1.509192 4 6 0 0.560158 0.211595 0.490463 5 1 0 0.673478 1.303530 0.471678 6 1 0 0.243228 -0.055026 1.509192 7 6 0 1.879395 -0.441254 0.180352 8 6 0 2.998938 0.203356 -0.150293 9 1 0 1.890372 -1.532157 0.224884 10 1 0 3.922335 -0.325957 -0.370321 11 1 0 3.036390 1.289627 -0.209180 12 6 0 -1.879395 0.441254 -0.180352 13 6 0 -2.998938 -0.203356 0.150293 14 1 0 -1.890372 1.532157 -0.224884 15 1 0 -3.922335 0.325957 0.370321 16 1 0 -3.036390 -1.289627 0.209180 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2729224 1.3349181 1.3145178 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 211.4896845565 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) = -234.611711620 A.U. after 12 cycles NFock= 12 Conv=0.56D-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= 7.65D+01 5.72D+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= 1.19D+01 8.56D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 4.89D-01 1.40D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 3.74D-03 1.06D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 1.18D-05 4.14D-04. 21 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.20D-08 1.64D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.48D-11 5.15D-07. 1 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.95D-14 2.19D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-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 -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80864 -0.76793 -0.70913 -0.63050 Alpha occ. eigenvalues -- -0.55581 -0.54729 -0.47487 -0.45811 -0.43914 Alpha occ. eigenvalues -- -0.40101 -0.39953 -0.38019 -0.35062 -0.33829 Alpha occ. eigenvalues -- -0.32899 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02741 0.10996 0.11370 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15085 0.15797 0.18785 0.18827 Alpha virt. eigenvalues -- 0.19138 0.20591 0.24367 0.29684 0.31243 Alpha virt. eigenvalues -- 0.37519 0.37743 0.48794 0.51645 0.53033 Alpha virt. eigenvalues -- 0.53183 0.54844 0.58049 0.60562 0.60754 Alpha virt. eigenvalues -- 0.65080 0.66975 0.67849 0.68782 0.70384 Alpha virt. eigenvalues -- 0.74650 0.76292 0.79364 0.83500 0.84898 Alpha virt. eigenvalues -- 0.86693 0.87553 0.90042 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93340 0.95924 0.96570 0.99380 1.10445 Alpha virt. eigenvalues -- 1.17504 1.18922 1.30467 1.30971 1.33675 Alpha virt. eigenvalues -- 1.37829 1.47345 1.48764 1.60921 1.62160 Alpha virt. eigenvalues -- 1.67716 1.71133 1.75446 1.85536 1.90207 Alpha virt. eigenvalues -- 1.91173 1.94124 1.98940 1.99922 2.01711 Alpha virt. eigenvalues -- 2.08913 2.13628 2.20151 2.23356 2.25381 Alpha virt. eigenvalues -- 2.34891 2.35741 2.41823 2.46362 2.51932 Alpha virt. eigenvalues -- 2.59883 2.61735 2.78451 2.78809 2.85130 Alpha virt. eigenvalues -- 2.93619 4.10564 4.12835 4.18610 4.32161 Alpha virt. eigenvalues -- 4.39384 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054573 0.367805 0.363108 0.351933 -0.038442 -0.044009 2 H 0.367805 0.597692 -0.035489 -0.038442 0.005351 -0.004591 3 H 0.363108 -0.035489 0.596252 -0.044009 -0.004591 0.006302 4 C 0.351933 -0.038442 -0.044009 5.054573 0.367805 0.363108 5 H -0.038442 0.005351 -0.004591 0.367805 0.597692 -0.035489 6 H -0.044009 -0.004591 0.006302 0.363108 -0.035489 0.596252 7 C -0.041046 -0.002065 0.000500 0.388341 -0.037953 -0.032379 8 C -0.001601 0.000082 0.001654 -0.032343 -0.006776 0.000821 9 H -0.002102 0.004039 -0.000168 -0.056895 0.005401 -0.001957 10 H -0.000103 0.000005 -0.000051 0.004903 0.000054 -0.000207 11 H 0.000191 0.000020 0.000066 -0.012414 0.007095 0.000154 12 C 0.388341 -0.037953 -0.032379 -0.041046 -0.002065 0.000500 13 C -0.032343 -0.006776 0.000821 -0.001601 0.000082 0.001654 14 H -0.056895 0.005401 -0.001957 -0.002102 0.004039 -0.000168 15 H 0.004903 0.000054 -0.000207 -0.000103 0.000005 -0.000051 16 H -0.012414 0.007095 0.000154 0.000191 0.000020 0.000066 7 8 9 10 11 12 1 C -0.041046 -0.001601 -0.002102 -0.000103 0.000191 0.388341 2 H -0.002065 0.000082 0.004039 0.000005 0.000020 -0.037953 3 H 0.000500 0.001654 -0.000168 -0.000051 0.000066 -0.032379 4 C 0.388341 -0.032343 -0.056895 0.004903 -0.012414 -0.041046 5 H -0.037953 -0.006776 0.005401 0.000054 0.007095 -0.002065 6 H -0.032379 0.000821 -0.001957 -0.000207 0.000154 0.000500 7 C 4.770384 0.684997 0.367101 -0.024702 -0.035270 0.003962 8 C 0.684997 5.007054 -0.047490 0.365381 0.368714 -0.000045 9 H 0.367101 -0.047490 0.610143 -0.008198 0.006120 0.000030 10 H -0.024702 0.365381 -0.008198 0.568433 -0.043775 0.000002 11 H -0.035270 0.368714 0.006120 -0.043775 0.574900 -0.000008 12 C 0.003962 -0.000045 0.000030 0.000002 -0.000008 4.770384 13 C -0.000045 -0.000001 0.000000 0.000000 0.000000 0.684997 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 -0.024702 16 H -0.000008 0.000000 0.000000 0.000000 0.000000 -0.035270 13 14 15 16 1 C -0.032343 -0.056895 0.004903 -0.012414 2 H -0.006776 0.005401 0.000054 0.007095 3 H 0.000821 -0.001957 -0.000207 0.000154 4 C -0.001601 -0.002102 -0.000103 0.000191 5 H 0.000082 0.004039 0.000005 0.000020 6 H 0.001654 -0.000168 -0.000051 0.000066 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 0.684997 0.367101 -0.024702 -0.035270 13 C 5.007054 -0.047490 0.365381 0.368714 14 H -0.047490 0.610143 -0.008198 0.006120 15 H 0.365381 -0.008198 0.568433 -0.043775 16 H 0.368714 0.006120 -0.043775 0.574900 Mulliken charges: 1 1 C -0.301900 2 H 0.137771 3 H 0.149991 4 C -0.301900 5 H 0.137771 6 H 0.149991 7 C -0.041850 8 C -0.340449 9 H 0.123971 10 H 0.138258 11 H 0.134207 12 C -0.041850 13 C -0.340449 14 H 0.123971 15 H 0.138258 16 H 0.134207 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014137 4 C -0.014137 7 C 0.082121 8 C -0.067984 12 C 0.082121 13 C -0.067984 APT charges: 1 1 C 0.103712 2 H -0.041173 3 H -0.043744 4 C 0.103712 5 H -0.041173 6 H -0.043744 7 C 0.069852 8 C -0.106849 9 H -0.013611 10 H 0.013861 11 H 0.017952 12 C 0.069852 13 C -0.106849 14 H -0.013611 15 H 0.013861 16 H 0.017952 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.018796 4 C 0.018796 7 C 0.056240 8 C -0.075036 12 C 0.056240 13 C -0.075036 Electronic spatial extent (au): = 926.1861 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= -38.3813 YY= -35.8012 ZZ= -40.5350 XY= -0.1556 XZ= -1.1421 YZ= -0.4361 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1421 YY= 2.4380 ZZ= -2.2959 XY= -0.1556 XZ= -1.1421 YZ= -0.4361 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= -1038.3662 YYYY= -100.4502 ZZZZ= -83.7781 XXXY= -8.2707 XXXZ= -27.3046 YYYX= 1.1993 YYYZ= -0.9434 ZZZX= 0.3405 ZZZY= -0.9038 XXYY= -187.0916 XXZZ= -215.8849 YYZZ= -33.4105 XXYZ= -0.1839 YYXZ= -0.4392 ZZXY= -0.0983 N-N= 2.114896845565D+02 E-N=-9.649460900928D+02 KE= 2.322231891819D+02 Symmetry AG KE= 1.176807750542D+02 Symmetry AU KE= 1.145424141277D+02 Exact polarizability: 93.177 7.748 58.618 -10.105 -2.594 38.073 Approx polarizability: 117.295 18.344 87.044 -17.270 -6.637 54.745 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 --- -1.3999 0.0011 0.0012 0.0012 2.7713 8.8321 Low frequencies --- 73.7798 80.7574 120.8981 Diagonal vibrational polarizability: 1.5843543 0.9502391 3.7873670 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 -- 73.7798 80.7574 120.8980 Red. masses -- 2.7072 2.6827 2.4754 Frc consts -- 0.0087 0.0103 0.0213 IR Inten -- 0.0177 0.1197 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 -0.07 -0.06 -0.08 0.11 2 1 0.05 0.02 0.10 0.11 0.17 -0.16 -0.06 -0.08 0.29 3 1 0.05 0.04 0.13 -0.05 0.30 -0.06 -0.19 -0.25 0.02 4 6 0.04 0.02 0.12 0.01 0.18 -0.07 0.06 0.08 -0.11 5 1 0.05 0.02 0.10 0.11 0.17 -0.16 0.06 0.08 -0.29 6 1 0.05 0.04 0.13 -0.05 0.30 -0.06 0.19 0.25 -0.02 7 6 0.02 0.00 0.10 -0.05 0.00 0.04 0.03 0.03 -0.13 8 6 -0.05 -0.03 -0.21 0.04 -0.18 0.03 0.13 -0.01 0.10 9 1 0.06 0.01 0.32 -0.19 0.01 0.16 -0.06 0.02 -0.29 10 1 -0.07 -0.04 -0.25 -0.02 -0.32 0.13 0.11 -0.06 0.13 11 1 -0.10 -0.04 -0.45 0.19 -0.19 -0.09 0.23 -0.01 0.27 12 6 0.02 0.00 0.10 -0.05 0.00 0.04 -0.03 -0.03 0.13 13 6 -0.05 -0.03 -0.21 0.04 -0.18 0.03 -0.13 0.01 -0.10 14 1 0.06 0.01 0.32 -0.19 0.01 0.16 0.06 -0.02 0.29 15 1 -0.07 -0.04 -0.25 -0.02 -0.32 0.13 -0.11 0.06 -0.13 16 1 -0.10 -0.04 -0.45 0.19 -0.19 -0.09 -0.23 0.01 -0.27 4 5 6 AU AG AG Frequencies -- 220.6469 348.9123 394.9687 Red. masses -- 1.7673 2.4930 1.9833 Frc consts -- 0.0507 0.1788 0.1823 IR Inten -- 0.1578 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.13 -0.07 0.09 0.00 0.06 -0.04 -0.08 2 1 0.03 0.04 0.20 -0.06 0.08 -0.16 0.23 -0.06 -0.23 3 1 0.10 -0.04 0.13 -0.11 0.22 0.02 0.09 0.17 -0.01 4 6 0.02 0.05 0.13 0.07 -0.09 0.00 -0.06 0.04 0.08 5 1 0.03 0.04 0.20 0.06 -0.08 0.16 -0.23 0.06 0.23 6 1 0.10 -0.04 0.13 0.11 -0.22 -0.02 -0.09 -0.17 0.01 7 6 -0.04 0.01 -0.10 0.17 -0.01 0.04 -0.02 0.15 0.01 8 6 0.01 -0.05 -0.03 0.16 0.00 -0.02 0.08 -0.05 -0.03 9 1 -0.17 0.00 -0.41 0.30 0.00 0.29 -0.12 0.14 -0.10 10 1 -0.08 -0.12 -0.26 0.21 0.01 0.18 -0.08 -0.30 -0.12 11 1 0.17 -0.04 0.27 0.11 -0.01 -0.28 0.38 -0.06 0.01 12 6 -0.04 0.01 -0.10 -0.17 0.01 -0.04 0.02 -0.15 -0.01 13 6 0.01 -0.05 -0.03 -0.16 0.00 0.02 -0.08 0.05 0.03 14 1 -0.17 0.00 -0.41 -0.30 0.00 -0.29 0.12 -0.14 0.10 15 1 -0.08 -0.12 -0.26 -0.21 -0.01 -0.18 0.08 0.30 0.12 16 1 0.17 -0.04 0.27 -0.11 0.01 0.28 -0.38 0.06 -0.01 7 8 9 AU AG AU Frequencies -- 462.4687 625.9933 669.6155 Red. masses -- 1.9627 1.5560 1.4830 Frc consts -- 0.2473 0.3592 0.3918 IR Inten -- 2.8982 0.0000 19.9731 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.06 -0.01 -0.03 -0.01 -0.04 0.03 0.03 0.05 2 1 0.30 0.04 -0.19 -0.11 0.00 0.11 0.06 0.03 0.20 3 1 0.06 0.28 0.03 0.09 -0.19 -0.05 0.18 -0.13 0.05 4 6 0.10 0.06 -0.01 0.03 0.01 0.04 0.03 0.03 0.05 5 1 0.30 0.04 -0.19 0.11 0.00 -0.11 0.06 0.03 0.20 6 1 0.06 0.28 0.03 -0.09 0.19 0.05 0.18 -0.13 0.05 7 6 0.00 -0.13 0.00 0.08 -0.03 0.11 -0.04 -0.02 -0.12 8 6 -0.10 0.03 0.02 0.03 0.01 -0.03 -0.01 -0.01 0.02 9 1 -0.04 -0.13 -0.09 0.03 -0.05 -0.23 0.01 0.00 0.21 10 1 0.00 0.26 -0.11 -0.05 0.05 -0.49 0.13 0.05 0.47 11 1 -0.33 0.04 0.18 0.06 0.03 0.31 -0.14 -0.02 -0.28 12 6 0.00 -0.13 0.00 -0.08 0.03 -0.11 -0.04 -0.02 -0.12 13 6 -0.10 0.03 0.02 -0.03 -0.01 0.03 -0.01 -0.01 0.02 14 1 -0.04 -0.13 -0.09 -0.03 0.05 0.23 0.01 0.00 0.21 15 1 0.00 0.26 -0.11 0.05 -0.05 0.49 0.13 0.05 0.47 16 1 -0.33 0.04 0.18 -0.06 -0.03 -0.31 -0.14 -0.02 -0.28 10 11 12 AU AU AG Frequencies -- 788.3815 938.3788 938.6080 Red. masses -- 1.2179 2.0444 1.3489 Frc consts -- 0.4460 1.0607 0.7002 IR Inten -- 4.0597 9.1114 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 -0.06 0.14 -0.06 -0.04 0.01 -0.03 -0.02 2 1 0.05 0.05 0.45 0.18 -0.07 -0.04 0.05 -0.03 -0.04 3 1 -0.16 -0.40 -0.24 0.16 -0.08 -0.04 0.02 0.01 -0.01 4 6 0.04 0.05 -0.06 0.14 -0.06 -0.04 -0.01 0.03 0.02 5 1 0.05 0.05 0.45 0.18 -0.07 -0.04 -0.05 0.03 0.04 6 1 -0.16 -0.40 -0.24 0.16 -0.08 -0.04 -0.02 -0.01 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 -0.02 -0.11 9 1 -0.09 -0.01 0.00 0.04 0.07 -0.02 -0.06 -0.01 0.00 10 1 0.00 0.06 -0.10 -0.26 -0.34 0.27 0.21 0.12 0.45 11 1 -0.10 -0.01 0.05 0.32 0.02 0.13 0.02 0.01 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 0.02 0.11 14 1 -0.09 -0.01 0.00 0.04 0.07 -0.02 0.06 0.01 0.00 15 1 0.00 0.06 -0.10 -0.26 -0.34 0.27 -0.21 -0.12 -0.45 16 1 -0.10 -0.01 0.05 0.32 0.02 0.13 -0.02 -0.01 -0.46 13 14 15 AU AG AG Frequencies -- 940.0965 941.9175 1002.5494 Red. masses -- 1.4032 1.4221 1.8467 Frc consts -- 0.7307 0.7434 1.0936 IR Inten -- 64.5838 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 0.02 -0.08 2 1 0.05 -0.02 -0.02 0.19 -0.12 -0.18 0.03 0.04 0.22 3 1 0.06 -0.02 0.00 -0.03 0.11 0.00 0.38 -0.31 -0.09 4 6 0.04 -0.02 -0.01 0.00 0.10 0.04 -0.15 -0.02 0.08 5 1 0.05 -0.02 -0.02 -0.19 0.12 0.18 -0.03 -0.04 -0.22 6 1 0.06 -0.02 0.00 0.03 -0.11 0.00 -0.38 0.31 0.09 7 6 -0.03 0.02 -0.03 0.02 -0.02 -0.03 0.02 -0.05 -0.05 8 6 0.00 0.02 0.12 0.06 -0.05 0.03 0.06 0.01 0.00 9 1 0.02 0.02 0.01 -0.23 -0.02 0.07 0.14 -0.05 -0.21 10 1 -0.21 -0.12 -0.43 0.21 0.31 -0.19 0.14 0.07 0.15 11 1 -0.04 -0.02 -0.47 -0.38 -0.03 -0.07 -0.02 0.00 -0.24 12 6 -0.03 0.02 -0.03 -0.02 0.02 0.03 -0.02 0.05 0.05 13 6 0.00 0.02 0.12 -0.06 0.05 -0.03 -0.06 -0.01 0.00 14 1 0.02 0.02 0.01 0.23 0.02 -0.07 -0.14 0.05 0.21 15 1 -0.21 -0.12 -0.43 -0.21 -0.31 0.19 -0.14 -0.07 -0.15 16 1 -0.04 -0.02 -0.47 0.38 0.03 0.07 0.02 0.00 0.24 16 17 18 AG AU AG Frequencies -- 1033.9417 1035.8865 1042.7598 Red. masses -- 2.4726 1.0884 1.3280 Frc consts -- 1.5574 0.6881 0.8508 IR Inten -- 0.0000 19.6505 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.06 0.20 -0.01 0.00 0.01 0.00 -0.01 -0.07 2 1 0.34 0.04 0.11 0.08 -0.01 0.03 -0.05 0.00 0.06 3 1 0.15 0.17 0.22 -0.11 0.05 -0.01 0.03 -0.09 -0.08 4 6 -0.15 -0.06 -0.20 -0.01 0.00 0.01 0.00 0.01 0.07 5 1 -0.34 -0.04 -0.11 0.08 -0.01 0.03 0.05 0.00 -0.06 6 1 -0.15 -0.17 -0.22 -0.11 0.05 -0.01 -0.03 0.09 0.08 7 6 0.02 -0.01 0.02 0.02 -0.01 0.05 -0.02 -0.01 -0.09 8 6 0.03 -0.02 -0.01 0.00 0.01 -0.01 0.01 0.01 0.01 9 1 0.04 0.00 0.23 -0.05 -0.04 -0.54 0.20 0.02 0.55 10 1 0.03 0.09 -0.26 0.03 -0.03 0.24 -0.05 -0.02 -0.18 11 1 -0.02 0.00 0.27 -0.01 -0.01 -0.34 0.10 0.02 0.27 12 6 -0.02 0.01 -0.02 0.02 -0.01 0.05 0.02 0.01 0.09 13 6 -0.03 0.02 0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 14 1 -0.04 0.00 -0.23 -0.05 -0.04 -0.54 -0.20 -0.02 -0.55 15 1 -0.03 -0.09 0.26 0.03 -0.03 0.24 0.05 0.02 0.18 16 1 0.02 0.00 -0.27 -0.01 -0.01 -0.34 -0.10 -0.02 -0.27 19 20 21 AU AG AU Frequencies -- 1068.0941 1203.3632 1251.2934 Red. masses -- 1.3455 2.0957 1.4137 Frc consts -- 0.9044 1.7880 1.3041 IR Inten -- 9.5792 0.0000 0.6590 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.02 -0.02 0.15 -0.02 0.03 -0.07 0.03 2 1 0.27 0.00 0.12 -0.24 0.17 0.25 0.43 -0.11 -0.03 3 1 -0.30 0.06 -0.05 -0.07 -0.15 -0.11 -0.44 0.11 -0.07 4 6 -0.06 0.04 0.02 0.02 -0.15 0.02 0.03 -0.07 0.03 5 1 0.27 0.00 0.12 0.24 -0.17 -0.25 0.43 -0.11 -0.03 6 1 -0.30 0.06 -0.05 0.07 0.15 0.11 -0.44 0.11 -0.07 7 6 0.02 -0.07 -0.04 -0.06 0.13 0.01 -0.06 0.08 -0.02 8 6 -0.01 0.05 0.00 0.05 -0.06 -0.01 0.04 -0.03 -0.01 9 1 0.40 -0.07 0.09 -0.29 0.13 0.06 -0.07 0.08 0.06 10 1 -0.13 -0.17 0.00 0.18 0.21 -0.06 0.13 0.14 -0.01 11 1 0.29 0.04 0.01 -0.26 -0.03 0.07 -0.14 -0.02 0.02 12 6 0.02 -0.07 -0.04 0.06 -0.13 -0.01 -0.06 0.08 -0.02 13 6 -0.01 0.05 0.00 -0.05 0.06 0.01 0.04 -0.03 -0.01 14 1 0.40 -0.07 0.09 0.29 -0.13 -0.06 -0.07 0.08 0.06 15 1 -0.13 -0.17 0.00 -0.18 -0.21 0.06 0.13 0.14 -0.01 16 1 0.29 0.04 0.01 0.26 0.03 -0.07 -0.14 -0.02 0.02 22 23 24 AU AG AG Frequencies -- 1289.1932 1323.8754 1339.0169 Red. masses -- 1.2798 1.1075 1.2593 Frc consts -- 1.2532 1.1436 1.3303 IR Inten -- 6.3970 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.04 0.02 0.02 -0.03 0.01 0.04 -0.02 2 1 0.44 -0.05 0.14 0.36 -0.01 0.16 0.23 0.02 0.14 3 1 0.45 -0.03 0.12 -0.44 -0.03 -0.19 -0.18 -0.03 -0.10 4 6 -0.08 0.00 -0.04 -0.02 -0.02 0.03 -0.01 -0.04 0.02 5 1 0.44 -0.05 0.14 -0.36 0.01 -0.16 -0.23 -0.02 -0.14 6 1 0.45 -0.03 0.12 0.44 0.03 0.19 0.18 0.03 0.10 7 6 -0.01 0.03 0.03 0.02 0.01 0.01 0.02 -0.06 0.00 8 6 0.01 -0.03 0.00 -0.03 -0.03 0.01 0.01 0.07 -0.01 9 1 0.18 0.03 -0.07 0.26 0.01 -0.10 -0.53 -0.07 0.13 10 1 0.05 0.07 -0.07 -0.04 -0.06 0.01 -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 -0.01 0.03 0.03 -0.02 -0.01 -0.01 -0.02 0.06 0.00 13 6 0.01 -0.03 0.00 0.03 0.03 -0.01 -0.01 -0.07 0.01 14 1 0.18 0.03 -0.07 -0.26 -0.01 0.10 0.53 0.07 -0.13 15 1 0.05 0.07 -0.07 0.04 0.06 -0.01 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 -- 1342.9699 1383.8725 1473.8943 Red. masses -- 1.2419 1.4074 1.1806 Frc consts -- 1.3197 1.5880 1.5110 IR Inten -- 1.3976 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 0.12 -0.03 0.02 -0.03 -0.01 -0.01 2 1 -0.20 0.04 -0.03 -0.44 0.02 -0.21 0.09 -0.01 0.19 3 1 -0.07 0.00 -0.03 -0.42 -0.01 -0.14 -0.01 0.17 0.05 4 6 0.03 0.02 0.01 -0.12 0.03 -0.02 0.03 0.01 0.01 5 1 -0.20 0.04 -0.03 0.44 -0.02 0.21 -0.09 0.01 -0.19 6 1 -0.07 0.00 -0.03 0.42 0.01 0.14 0.01 -0.17 -0.05 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 -0.01 -0.01 -0.02 0.01 9 1 0.55 0.06 -0.15 0.00 -0.02 0.01 0.17 -0.01 -0.06 10 1 -0.03 -0.06 0.02 0.07 0.11 -0.05 0.22 0.40 -0.08 11 1 -0.30 -0.07 0.08 0.14 0.01 -0.01 0.39 -0.03 -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 0.01 0.01 0.02 -0.01 14 1 0.55 0.06 -0.15 0.00 0.02 -0.01 -0.17 0.01 0.06 15 1 -0.03 -0.06 0.02 -0.07 -0.11 0.05 -0.22 -0.40 0.08 16 1 -0.30 -0.07 0.08 -0.14 -0.01 0.01 -0.39 0.03 0.11 28 29 30 AU AG AU Frequencies -- 1476.4444 1508.9475 1523.5397 Red. masses -- 1.1822 1.1107 1.1070 Frc consts -- 1.5184 1.4901 1.5139 IR Inten -- 1.4998 0.0000 5.6360 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 1 0.08 -0.02 0.11 0.20 0.00 -0.44 -0.16 0.00 0.46 3 1 -0.01 0.12 0.04 0.02 -0.47 -0.09 0.00 0.48 0.10 4 6 -0.03 -0.01 -0.01 0.03 -0.04 -0.04 0.02 -0.04 -0.05 5 1 0.08 -0.02 0.11 -0.20 0.00 0.44 -0.16 0.00 0.46 6 1 -0.01 0.12 0.04 -0.02 0.47 0.09 0.00 0.48 0.10 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 -0.01 -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 -0.42 0.08 0.07 0.13 -0.03 0.04 0.08 -0.02 11 1 -0.41 0.03 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 -0.01 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 -0.42 0.08 -0.07 -0.13 0.03 0.04 0.08 -0.02 16 1 -0.41 0.03 0.11 -0.12 0.01 0.02 0.08 -0.01 -0.01 31 32 33 AG AU AG Frequencies -- 1731.1825 1734.4148 3021.3433 Red. masses -- 4.4477 4.4980 1.0617 Frc consts -- 7.8536 7.9721 5.7103 IR Inten -- 0.0000 18.1290 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.01 -0.05 0.00 0.01 0.01 -0.01 -0.05 2 1 0.11 -0.02 -0.02 0.13 -0.02 -0.01 0.04 0.32 -0.02 3 1 -0.10 0.03 -0.01 -0.07 0.03 0.01 -0.18 -0.16 0.58 4 6 0.04 0.01 -0.01 -0.05 0.00 0.01 -0.01 0.01 0.05 5 1 -0.11 0.02 0.02 0.13 -0.02 -0.01 -0.04 -0.32 0.02 6 1 0.10 -0.03 0.01 -0.07 0.03 0.01 0.18 0.16 -0.58 7 6 -0.26 -0.10 0.08 0.27 0.10 -0.08 0.00 0.00 0.00 8 6 0.23 0.12 -0.07 -0.22 -0.12 0.07 0.00 0.00 0.00 9 1 0.25 -0.13 -0.06 -0.26 0.13 0.06 0.00 -0.02 0.00 10 1 0.02 -0.32 0.00 -0.03 0.32 0.00 0.00 0.00 0.00 11 1 -0.31 0.18 0.07 0.30 -0.17 -0.07 0.00 0.01 0.00 12 6 0.26 0.10 -0.08 0.27 0.10 -0.08 0.00 0.00 0.00 13 6 -0.23 -0.12 0.07 -0.22 -0.12 0.07 0.00 0.00 0.00 14 1 -0.25 0.13 0.06 -0.26 0.13 0.06 0.00 0.02 0.00 15 1 -0.02 0.32 0.00 -0.03 0.32 0.00 0.00 0.00 0.00 16 1 0.31 -0.18 -0.07 0.30 -0.17 -0.07 0.00 -0.01 0.00 34 35 36 AU AG AU Frequencies -- 3030.8947 3059.8031 3079.8501 Red. masses -- 1.0612 1.0984 1.1027 Frc consts -- 5.7436 6.0591 6.1624 IR Inten -- 53.5258 0.0000 35.7249 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 -0.01 -0.06 0.02 -0.01 -0.06 0.03 2 1 0.04 0.38 -0.02 0.06 0.62 -0.01 0.06 0.58 -0.01 3 1 -0.17 -0.15 0.55 0.09 0.07 -0.29 0.11 0.09 -0.35 4 6 0.01 -0.02 -0.04 0.01 0.06 -0.02 -0.01 -0.06 0.03 5 1 0.04 0.38 -0.02 -0.06 -0.62 0.01 0.06 0.58 -0.01 6 1 -0.17 -0.15 0.55 -0.09 -0.07 0.29 0.11 0.09 -0.35 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 0.01 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 0.01 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 -- 3134.9704 3136.0625 3154.8073 Red. masses -- 1.0835 1.0835 1.0662 Frc consts -- 6.2740 6.2783 6.2520 IR Inten -- 0.0000 56.1823 14.7505 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 1 0.00 -0.04 0.00 0.01 0.10 0.00 0.00 -0.01 0.00 3 1 -0.01 -0.01 0.03 0.02 0.01 -0.05 -0.01 0.00 0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.04 0.00 0.01 0.10 0.00 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 -0.03 -0.01 0.67 -0.03 0.00 -0.16 0.01 10 1 0.14 -0.08 -0.03 0.14 -0.08 -0.03 0.34 -0.21 -0.08 11 1 0.00 0.09 0.00 0.00 0.09 0.00 0.01 0.55 -0.03 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 0.03 -0.01 0.67 -0.03 0.00 -0.16 0.01 15 1 -0.14 0.08 0.03 0.14 -0.08 -0.03 0.34 -0.21 -0.08 16 1 0.00 -0.09 0.00 0.00 0.09 0.00 0.01 0.55 -0.03 40 41 42 AG AG AU Frequencies -- 3155.0640 3233.1379 3233.1651 Red. masses -- 1.0664 1.1155 1.1155 Frc consts -- 6.2546 6.8702 6.8705 IR Inten -- 0.0000 0.0000 45.4286 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 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 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 0.00 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 0.04 0.03 -0.01 -0.04 0.06 0.01 -0.04 0.06 0.01 9 1 0.00 0.17 -0.01 0.00 -0.08 0.00 0.00 -0.08 0.00 10 1 -0.34 0.21 0.08 0.47 -0.27 -0.11 0.47 -0.27 -0.11 11 1 -0.01 -0.55 0.03 -0.02 -0.42 0.02 -0.02 -0.43 0.02 12 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 13 6 -0.04 -0.03 0.01 0.04 -0.06 -0.01 -0.04 0.06 0.01 14 1 0.00 -0.17 0.01 0.00 0.08 0.00 0.00 -0.08 0.00 15 1 0.34 -0.21 -0.08 -0.47 0.27 0.11 0.47 -0.27 -0.11 16 1 0.01 0.55 -0.03 0.02 0.42 -0.02 -0.02 -0.43 0.02 ------------------- - 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 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 -- 110.904551351.949041372.93021 X 0.99998 0.00352 -0.00545 Y -0.00346 0.99992 0.01178 Z 0.00549 -0.01176 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78098 0.06407 0.06309 Rotational constants (GHZ): 16.27292 1.33492 1.31452 Zero-point vibrational energy 374130.6 (Joules/Mol) 89.41937 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.15 116.19 173.95 317.46 502.01 (Kelvin) 568.27 665.39 900.66 963.43 1134.30 1350.12 1350.45 1352.59 1355.21 1442.44 1487.61 1490.41 1500.30 1536.75 1731.37 1800.33 1854.86 1904.76 1926.54 1932.23 1991.08 2120.60 2124.27 2171.04 2192.03 2490.78 2495.43 4347.03 4360.78 4402.37 4431.21 4510.52 4512.09 4539.06 4539.43 4651.76 4651.80 Zero-point correction= 0.142499 (Hartree/Particle) Thermal correction to Energy= 0.149846 Thermal correction to Enthalpy= 0.150791 Thermal correction to Gibbs Free Energy= 0.110915 Sum of electronic and zero-point Energies= -234.469213 Sum of electronic and thermal Energies= -234.461865 Sum of electronic and thermal Enthalpies= -234.460921 Sum of electronic and thermal Free Energies= -234.500797 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.030 25.456 83.925 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.253 19.494 17.973 Vibration 1 0.599 1.966 4.050 Vibration 2 0.600 1.962 3.872 Vibration 3 0.609 1.932 3.086 Vibration 4 0.647 1.810 1.954 Vibration 5 0.726 1.577 1.171 Vibration 6 0.762 1.481 0.981 Vibration 7 0.820 1.333 0.759 Q Log10(Q) Ln(Q) Total Bot 0.960956D-51 -51.017297 -117.471667 Total V=0 0.336883D+15 14.527480 33.450758 Vib (Bot) 0.202433D-63 -63.693719 -146.660209 Vib (Bot) 1 0.279391D+01 0.446213 1.027443 Vib (Bot) 2 0.254985D+01 0.406515 0.936035 Vib (Bot) 3 0.168998D+01 0.227881 0.524715 Vib (Bot) 4 0.896229D+00 -0.047581 -0.109560 Vib (Bot) 5 0.529158D+00 -0.276415 -0.636469 Vib (Bot) 6 0.452923D+00 -0.343976 -0.792034 Vib (Bot) 7 0.367031D+00 -0.435297 -1.002309 Vib (V=0) 0.709671D+02 1.851057 4.262216 Vib (V=0) 1 0.333830D+01 0.523525 1.205462 Vib (V=0) 2 0.309841D+01 0.491139 1.130890 Vib (V=0) 3 0.226239D+01 0.354568 0.816422 Vib (V=0) 4 0.152627D+01 0.183631 0.422826 Vib (V=0) 5 0.122802D+01 0.089204 0.205400 Vib (V=0) 6 0.117464D+01 0.069905 0.160962 Vib (V=0) 7 0.112025D+01 0.049316 0.113553 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162415D+06 5.210625 11.997909 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045134 0.000000905 -0.000052459 2 1 0.000024579 -0.000003854 -0.000005825 3 1 -0.000016383 -0.000006495 -0.000011472 4 6 0.000045134 -0.000000905 0.000052459 5 1 -0.000024579 0.000003854 0.000005825 6 1 0.000016383 0.000006495 0.000011472 7 6 -0.000012684 0.000012359 -0.000023020 8 6 0.000000964 -0.000018589 0.000013190 9 1 0.000001289 0.000000076 0.000006388 10 1 -0.000003631 0.000004475 0.000001748 11 1 0.000010843 0.000002380 -0.000005778 12 6 0.000012684 -0.000012359 0.000023020 13 6 -0.000000964 0.000018589 -0.000013190 14 1 -0.000001289 -0.000000076 -0.000006388 15 1 0.000003631 -0.000004475 -0.000001748 16 1 -0.000010843 -0.000002380 0.000005778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052459 RMS 0.000017659 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 --- 0.00053 0.00068 0.00134 0.00354 0.01125 Eigenvalues --- 0.01254 0.01454 0.02848 0.02995 0.03449 Eigenvalues --- 0.04588 0.04841 0.06024 0.06193 0.06666 Eigenvalues --- 0.07627 0.08233 0.08785 0.08862 0.11714 Eigenvalues --- 0.13029 0.14216 0.15234 0.17124 0.17254 Eigenvalues --- 0.20256 0.21389 0.24098 0.30964 0.43232 Eigenvalues --- 0.50995 0.58303 0.58574 0.69766 0.74483 Eigenvalues --- 0.81591 0.82322 0.84100 0.95155 0.96732 Eigenvalues --- 1.48130 1.48150 Angle between quadratic step and forces= 72.21 degrees. ClnCor: largest displacement from symmetrization is 1.51D-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 0.000006 0.000005 0.000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.05855 -0.00005 0.00000 -0.00016 -0.00016 -1.05871 Y1 -0.39986 0.00000 0.00000 -0.00026 -0.00027 -0.40013 Z1 -0.92684 -0.00005 0.00000 0.00008 0.00009 -0.92675 X2 -1.27269 0.00002 0.00000 0.00058 0.00061 -1.27208 Y2 -2.46331 0.00000 0.00000 -0.00034 -0.00035 -2.46367 Z2 -0.89134 -0.00001 0.00000 0.00013 0.00014 -0.89121 X3 -0.45963 -0.00002 0.00000 -0.00076 -0.00078 -0.46041 Y3 0.10398 -0.00001 0.00000 -0.00022 -0.00023 0.10376 Z3 -2.85196 -0.00001 0.00000 -0.00011 -0.00010 -2.85206 X4 1.05855 0.00005 0.00000 0.00016 0.00016 1.05870 Y4 0.39986 0.00000 0.00000 0.00026 0.00027 0.40013 Z4 0.92684 0.00005 0.00000 -0.00008 -0.00009 0.92675 X5 1.27269 -0.00002 0.00000 -0.00058 -0.00061 1.27208 Y5 2.46331 0.00000 0.00000 0.00034 0.00035 2.46367 Z5 0.89134 0.00001 0.00000 -0.00013 -0.00014 0.89121 X6 0.45963 0.00002 0.00000 0.00076 0.00078 0.46041 Y6 -0.10398 0.00001 0.00000 0.00022 0.00023 -0.10376 Z6 2.85196 0.00001 0.00000 0.00011 0.00010 2.85206 X7 3.55154 -0.00001 0.00000 0.00011 0.00012 3.55166 Y7 -0.83385 0.00001 0.00000 0.00042 0.00046 -0.83339 Z7 0.34082 -0.00002 0.00000 -0.00041 -0.00043 0.34038 X8 5.66717 0.00000 0.00000 0.00052 0.00051 5.66768 Y8 0.38429 -0.00002 0.00000 -0.00002 0.00005 0.38434 Z8 -0.28401 0.00001 0.00000 0.00018 0.00015 -0.28387 X9 3.57229 0.00000 0.00000 -0.00011 -0.00008 3.57221 Y9 -2.89536 0.00000 0.00000 0.00040 0.00045 -2.89491 Z9 0.42497 0.00001 0.00000 -0.00048 -0.00050 0.42447 X10 7.41214 0.00000 0.00000 0.00028 0.00028 7.41242 Y10 -0.61597 0.00000 0.00000 -0.00049 -0.00040 -0.61637 Z10 -0.69981 0.00000 0.00000 0.00037 0.00033 -0.69948 X11 5.73795 0.00001 0.00000 0.00128 0.00125 5.73919 Y11 2.43704 0.00000 0.00000 -0.00003 0.00004 2.43708 Z11 -0.39529 -0.00001 0.00000 0.00026 0.00023 -0.39506 X12 -3.55154 0.00001 0.00000 -0.00011 -0.00012 -3.55166 Y12 0.83385 -0.00001 0.00000 -0.00042 -0.00046 0.83339 Z12 -0.34082 0.00002 0.00000 0.00041 0.00043 -0.34038 X13 -5.66717 0.00000 0.00000 -0.00052 -0.00051 -5.66768 Y13 -0.38429 0.00002 0.00000 0.00002 -0.00005 -0.38434 Z13 0.28401 -0.00001 0.00000 -0.00018 -0.00015 0.28387 X14 -3.57229 0.00000 0.00000 0.00011 0.00008 -3.57221 Y14 2.89536 0.00000 0.00000 -0.00040 -0.00045 2.89491 Z14 -0.42497 -0.00001 0.00000 0.00048 0.00050 -0.42447 X15 -7.41214 0.00000 0.00000 -0.00028 -0.00028 -7.41242 Y15 0.61597 0.00000 0.00000 0.00049 0.00040 0.61637 Z15 0.69981 0.00000 0.00000 -0.00037 -0.00033 0.69948 X16 -5.73795 -0.00001 0.00000 -0.00128 -0.00125 -5.73919 Y16 -2.43704 0.00000 0.00000 0.00003 -0.00004 -2.43708 Z16 0.39529 0.00001 0.00000 -0.00026 -0.00023 0.39506 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001247 0.001800 YES RMS Displacement 0.000428 0.001200 YES Predicted change in Energy=-5.559624D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RB3LYP|6-31G(d)|C6H10|MTN113|14-De c-2015|0||# freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultraf ine||Title Card Required||0,1|C,-0.56015826,-0.21159485,-0.49046307|H, -0.67347839,-1.30352972,-0.47167784|H,-0.24322799,0.05502566,-1.509192 08|C,0.560158257,0.21159485,0.4904630717|H,0.673478387,1.30352972,0.47 16778417|H,0.243227987,-0.05502566,1.5091920817|C,1.87939467,-0.441253 53,0.18035229|C,2.99893753,0.20335613,-0.15029343|H,1.89037246,-1.5321 5706,0.2248845|H,3.92233542,-0.32595736,-0.37032101|H,3.03638991,1.289 62682,-0.20917991|C,-1.879394673,0.44125353,-0.1803522883|C,-2.9989375 33,-0.20335613,0.1502934317|H,-1.890372463,1.53215706,-0.2248844983|H, -3.922335423,0.32595736,0.3703210117|H,-3.036389913,-1.28962682,0.2091 799117||Version=EM64W-G09RevD.01|State=1-AG|HF=-234.6117116|RMSD=5.633 e-009|RMSF=1.766e-005|ZeroPoint=0.1424988|Thermal=0.1498465|Dipole=0., 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DILEMMA -- PICKER X-RAY CORP. DIGITAL PRINTER MANUAL CA. 1964 Job cpu time: 0 days 0 hours 1 minutes 35.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 16:46:32 2015.