Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/67881/Gau-13861.inp -scrdir=/home/scan-user-1/run/67881/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 13862. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 6-Dec-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3079689.cx1b/rwf ---------------------------------------------------------------------- # CAM-b3lyp/6-311G(d,p) td(NStates=20) scrf(IEFPCM,solvent=chloroform) ---------------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=2201,72=7,74=-40/1,2,8,3; 4//1; 5/5=2,38=5,53=7/2; 8/6=1,10=2,108=20/1; 9/41=20,42=1/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; ------------------------------------------ Circular dichroism for literature compound ------------------------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.81968 -1.43107 -0.53076 C 0.02803 -0.73428 0.60054 C -0.70449 0.43651 -0.01954 C 0.37065 1.47748 -0.31476 C 1.92607 -0.39458 -0.87589 C 1.65728 0.75314 0.11602 C 1.16339 -0.01444 1.35172 C -2.0073 0.56907 -0.27219 C -3.0842 -0.43122 0.00951 H 1.2555 -2.36617 -0.1652 H 0.1825 -1.67487 -1.38353 H -0.59162 -1.4107 1.19006 H 0.38782 1.78479 -1.36532 H 0.21521 2.38065 0.28712 H 1.87605 -0.05552 -1.91435 H 2.92338 -0.81608 -0.72118 H 2.51018 1.41744 0.26874 H 1.90824 -0.70404 1.76111 H 0.80342 0.63926 2.15145 H -2.33943 1.49901 -0.73378 H -2.69783 -1.33565 0.48247 H -3.59479 -0.73112 -0.91272 H -3.85327 -0.01064 0.66721 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819680 -1.431074 -0.530759 2 6 0 0.028034 -0.734282 0.600542 3 6 0 -0.704491 0.436507 -0.019538 4 6 0 0.370652 1.477482 -0.314757 5 6 0 1.926068 -0.394584 -0.875891 6 6 0 1.657276 0.753143 0.116020 7 6 0 1.163389 -0.014442 1.351722 8 6 0 -2.007298 0.569074 -0.272194 9 6 0 -3.084203 -0.431220 0.009511 10 1 0 1.255499 -2.366171 -0.165200 11 1 0 0.182504 -1.674870 -1.383532 12 1 0 -0.591616 -1.410696 1.190062 13 1 0 0.387818 1.784790 -1.365320 14 1 0 0.215212 2.380647 0.287119 15 1 0 1.876046 -0.055524 -1.914351 16 1 0 2.923377 -0.816079 -0.721182 17 1 0 2.510176 1.417445 0.268739 18 1 0 1.908240 -0.704037 1.761107 19 1 0 0.803423 0.639263 2.151447 20 1 0 -2.339434 1.499011 -0.733781 21 1 0 -2.697827 -1.335649 0.482465 22 1 0 -3.594792 -0.731119 -0.912725 23 1 0 -3.853268 -0.010636 0.667215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546630 0.000000 3 C 2.464205 1.513882 0.000000 4 C 2.950929 2.418070 1.525358 0.000000 5 C 1.554838 2.428535 2.888580 2.497763 0.000000 6 C 2.427075 2.258678 2.386751 1.538064 1.540589 7 C 2.380906 1.539959 2.360654 2.373062 2.385046 8 C 3.472643 2.569627 1.333685 2.545911 4.094442 9 C 4.065944 3.182323 2.533145 3.960343 5.088035 10 H 1.094522 2.180847 3.423125 3.947023 2.200432 11 H 1.092086 2.201162 2.665550 3.333917 2.221902 12 H 2.225623 1.090430 2.210890 3.395882 3.411654 13 H 3.350340 3.215554 2.195937 1.094722 2.712089 14 H 3.945062 3.136248 2.172457 1.096414 3.461434 15 H 2.218642 3.193830 3.239072 2.678623 1.093555 16 H 2.200004 3.183812 3.901629 3.455722 1.093717 17 H 3.407496 3.301674 3.373341 2.218476 2.221442 18 H 2.639355 2.209752 3.361235 3.381185 2.655152 19 H 3.388331 2.212050 2.651055 2.640467 3.390273 20 H 4.313539 3.517516 2.076559 2.742373 4.669091 21 H 3.661773 2.793904 2.714025 4.238494 4.910310 22 H 4.485911 3.926175 3.242680 4.578234 5.531230 23 H 5.028840 3.948748 3.253669 4.584786 5.994107 6 7 8 9 10 6 C 0.000000 7 C 1.536252 0.000000 8 C 3.689674 3.609827 0.000000 9 C 4.888322 4.474067 1.496553 0.000000 10 H 3.157631 2.800030 4.390098 4.754742 0.000000 11 H 3.212298 3.346755 3.326498 3.762793 1.764525 12 H 3.300498 2.248489 2.839338 2.926784 2.482238 13 H 2.206851 3.349786 2.899909 4.342326 4.407226 14 H 2.181191 2.787269 2.921331 4.343939 4.880479 15 H 2.196409 3.343172 4.262296 5.333523 2.963730 16 H 2.183203 2.834979 5.141186 6.064078 2.343868 17 H 1.091814 2.244323 4.628165 5.897613 4.009771 18 H 2.211937 1.094505 4.592011 5.297830 2.626675 19 H 2.210203 1.093832 3.712023 4.565902 3.821501 20 H 4.153574 4.348521 1.090027 2.198399 5.309093 21 H 4.843992 4.172551 2.162016 1.091313 4.136452 22 H 5.553879 5.318048 2.149632 1.095974 5.172766 23 H 5.590463 5.063143 2.150850 1.095868 5.686911 11 12 13 14 15 11 H 0.000000 12 H 2.700452 0.000000 13 H 3.465795 4.207185 0.000000 14 H 4.386269 3.980020 1.765047 0.000000 15 H 2.402526 4.190851 2.429612 3.679642 0.000000 16 H 2.947645 4.044948 3.688970 4.309279 1.760398 17 H 4.208380 4.297480 2.703608 2.488967 2.708808 18 H 3.716105 2.659839 4.275569 3.815004 3.732371 19 H 4.270461 2.659461 3.721910 2.618039 4.261921 20 H 4.105590 3.901594 2.813968 2.888899 4.645492 21 H 3.448670 2.223162 4.761581 4.725972 5.320128 22 H 3.921771 3.728619 4.732423 5.063481 5.602656 23 H 4.823142 3.587744 5.034040 4.734473 6.284229 16 17 18 19 20 16 H 0.000000 17 H 2.477763 0.000000 18 H 2.684178 2.662737 0.000000 19 H 3.855415 2.657661 1.782538 0.000000 20 H 5.749520 4.952819 5.396353 4.352156 0.000000 21 H 5.772058 5.894785 4.821795 4.352532 3.105318 22 H 6.521536 6.578968 6.118290 5.532756 2.565429 23 H 6.964144 6.533882 5.905284 4.930526 2.556074 21 22 23 21 H 0.000000 22 H 1.765378 0.000000 23 H 1.767721 1.755595 0.000000 Stoichiometry C9H14 Framework group C1[X(C9H14)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819680 -1.431074 -0.530759 2 6 0 0.028034 -0.734282 0.600542 3 6 0 -0.704491 0.436507 -0.019538 4 6 0 0.370652 1.477482 -0.314757 5 6 0 1.926068 -0.394584 -0.875891 6 6 0 1.657276 0.753143 0.116020 7 6 0 1.163389 -0.014442 1.351722 8 6 0 -2.007298 0.569074 -0.272194 9 6 0 -3.084203 -0.431220 0.009511 10 1 0 1.255499 -2.366171 -0.165200 11 1 0 0.182504 -1.674870 -1.383532 12 1 0 -0.591616 -1.410696 1.190062 13 1 0 0.387818 1.784790 -1.365320 14 1 0 0.215212 2.380647 0.287119 15 1 0 1.876046 -0.055524 -1.914351 16 1 0 2.923377 -0.816079 -0.721182 17 1 0 2.510176 1.417444 0.268739 18 1 0 1.908240 -0.704037 1.761107 19 1 0 0.803423 0.639263 2.151447 20 1 0 -2.339434 1.499011 -0.733781 21 1 0 -2.697827 -1.335649 0.482465 22 1 0 -3.594792 -0.731119 -0.912725 23 1 0 -3.853268 -0.010636 0.667215 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1104174 1.2688156 1.1494969 Standard basis: 6-311G(d,p) (5D, 7F) There are 246 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 246 basis functions, 400 primitive gaussians, 255 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.9915840238 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 246 RedAO= T NBF= 246 NBsUse= 246 1.00D-06 NBFU= 246 Harris functional with IExCor=20419 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01047 SCF Done: E(RCAM-B3LYP) = -351.244123336 A.U. after 11 cycles Convg = 0.9747D-08 -V/T = 2.0042 ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 10 246 NBasis= 246 NAE= 34 NBE= 34 NFC= 9 NFV= 0 NROrb= 237 NOA= 25 NOB= 25 NVA= 212 NVB= 212 **** Warning!!: The largest alpha MO coefficient is 0.11182860D+02 Would need an additional 280900000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 4.7113, EpsInf= 2.0906) Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 80 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 80 NMult 80 CISAX will form 80 AO SS matrices at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F New state 1 was old state 2 New state 2 was old state 1 New state 5 was old state 8 New state 6 was old state 5 New state 7 was old state 6 New state 8 was old state 11 New state 11 was old state 7 New state 12 was old state 15 New state 13 was old state 12 New state 15 was old state 19 New state 16 was old state 13 New state 17 was old state 18 New state 18 was old state 20 New state 19 was old state 16 New state 20 was old state 17 Iteration 2 Dimension 120 NMult 120 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F New state 1 was old state 2 New state 2 was old state 1 New state 13 was old state 14 New state 14 was old state 13 Iteration 3 Dimension 160 NMult 160 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Iteration 4 Dimension 200 NMult 200 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Iteration 5 Dimension 228 NMult 228 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Iteration 6 Dimension 230 NMult 230 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Iteration 7 Dimension 232 NMult 232 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Iteration 8 Dimension 234 NMult 234 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -1.8160 0.0080 -0.1836 3.3316 0.5511 2 0.3213 0.0385 -0.0077 0.1048 0.0181 3 -0.2750 -0.0778 -0.0284 0.0825 0.0156 4 -0.0098 -0.0722 0.0848 0.0125 0.0024 5 0.0887 0.0566 -0.0232 0.0116 0.0022 6 0.5743 -0.1390 -0.0186 0.3495 0.0721 7 0.0740 0.1877 -0.0564 0.0439 0.0092 8 0.1126 -0.2162 -0.0740 0.0649 0.0137 9 -0.2469 0.1895 -0.0432 0.0988 0.0214 10 0.1091 -0.1234 0.0439 0.0291 0.0064 11 0.0307 0.1934 0.2995 0.1280 0.0284 12 -0.1437 0.1591 0.0062 0.0460 0.0103 13 0.1078 -0.1342 0.1045 0.0405 0.0092 14 -0.3408 -0.0427 0.0714 0.1231 0.0280 15 0.2994 0.2601 0.0422 0.1591 0.0362 16 -0.0374 0.2308 -0.0515 0.0573 0.0132 17 -0.0588 0.0358 -0.0989 0.0145 0.0034 18 -0.0748 0.0047 -0.0633 0.0096 0.0023 19 -0.0774 0.0475 -0.2151 0.0545 0.0128 20 0.2711 0.0937 -0.0836 0.0892 0.0212 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.4495 0.0003 0.0458 0.2042 0.5486 2 -0.0852 -0.0085 0.0095 0.0074 0.0191 3 0.0788 0.0189 -0.0044 0.0066 0.0155 4 0.0039 0.0195 -0.0279 0.0012 0.0027 5 -0.0252 -0.0177 0.0054 0.0010 0.0023 6 -0.1709 0.0422 -0.0018 0.0310 0.0668 7 -0.0250 -0.0646 0.0145 0.0050 0.0106 8 -0.0330 0.0768 0.0320 0.0080 0.0169 9 0.0805 -0.0701 0.0103 0.0115 0.0236 10 -0.0356 0.0397 -0.0174 0.0032 0.0064 11 -0.0072 -0.0596 -0.0960 0.0128 0.0257 12 0.0470 -0.0546 0.0002 0.0052 0.0103 13 -0.0378 0.0471 -0.0366 0.0050 0.0098 14 0.1179 0.0119 -0.0247 0.0146 0.0287 15 -0.1030 -0.0863 -0.0178 0.0184 0.0359 16 0.0108 -0.0804 0.0191 0.0069 0.0134 17 0.0106 -0.0237 0.0310 0.0016 0.0031 18 0.0223 -0.0032 0.0288 0.0013 0.0025 19 0.0186 -0.0149 0.0911 0.0089 0.0168 20 -0.0965 -0.0343 0.0289 0.0113 0.0212 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.1228 0.0831 -0.3705 2 -0.2635 -0.0792 0.0040 3 -0.5526 0.2642 -0.1445 4 0.9201 -0.4836 0.3880 5 0.7098 0.3237 0.0612 6 -0.2400 0.1137 -0.0556 7 -0.2722 0.6694 -0.0211 8 0.3624 0.3782 -0.2606 9 0.1637 -0.6294 0.2050 10 -0.3957 0.1965 0.2739 11 -0.2242 -0.6316 0.3239 12 -0.1533 -0.1785 0.0151 13 0.0959 0.5922 0.3588 14 0.0745 0.3747 -0.6875 15 0.2731 0.0322 0.1572 16 0.3937 0.0549 0.1547 17 -0.1097 -0.1685 -0.6168 18 0.0223 0.1297 -0.3933 19 0.0672 0.2823 -0.2601 20 0.1295 -0.1579 0.3117 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -1.9787 0.6948 0.1502 0.1555 -0.2125 -0.0079 2 0.2675 -0.0153 -0.0164 -0.0815 -0.0609 -0.0056 3 0.0846 -0.4513 0.2295 0.0030 -0.1429 -0.1977 4 -0.2608 0.3405 -0.1523 0.0802 0.3464 0.2748 5 0.1631 0.2192 -0.1681 -0.2341 -0.2500 0.1136 6 0.7537 0.2131 -0.0966 0.1067 -0.0457 -0.1951 7 -0.3376 0.2861 -0.0898 -0.1269 -0.0419 -0.0084 8 0.4614 0.1132 -0.1971 0.0698 -0.1438 0.1456 9 0.0595 -0.1572 -0.0443 0.1355 0.5154 0.2057 10 -0.4070 0.5814 0.1566 -0.1127 0.1121 -0.2582 11 0.3215 0.1555 0.0666 0.0224 0.2229 -0.1562 12 -0.3213 -0.2893 -0.0442 0.3162 -0.0990 -0.0028 13 0.0745 -0.2888 0.3179 0.6026 -0.3050 -0.1571 14 -0.8883 -0.2120 -0.0356 -0.2932 -0.3745 -0.2971 15 1.4659 -0.0236 0.0232 0.1444 0.0037 0.1506 16 0.6405 -0.1985 -0.0524 -0.0405 0.0795 0.2310 17 -0.2100 -0.3330 0.1647 0.1820 0.0205 -0.0577 18 0.9199 -0.0519 -0.2176 -0.2512 -0.0949 -0.3876 19 -0.0124 0.1326 0.0181 -0.3702 -0.6330 0.3630 20 -0.1712 0.2517 0.0792 0.1601 0.2324 -0.1157 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) 1 -13.9040 39.3316 83.6823 36.3700 2 -0.7924 32.4711 31.6898 21.1228 3 10.4108 -73.0801 -32.0755 -31.5816 4 -36.0220 -4.8163 -0.1759 -13.6714 5 -13.6224 -23.5295 -20.0483 -19.0667 6 7.5696 85.2793 12.0339 34.9609 7 -54.2338 9.6351 -38.2840 -27.6276 8 37.9758 -30.5246 12.1225 6.5246 9 90.9714 33.0603 5.0037 43.0118 10 0.5834 17.8152 18.4520 12.2835 11 18.7709 -27.8556 26.3958 5.7704 12 4.6344 -7.7815 8.5033 1.7854 13 7.3569 11.6792 4.0983 7.7115 14 34.3843 -17.1022 45.4421 20.9080 15 -8.1040 -45.4103 -16.2678 -23.2607 16 4.2511 10.6930 -9.2324 1.9039 17 -9.1227 -26.9260 3.0063 -11.0141 18 -19.3868 -12.3344 9.1128 -7.5361 19 -71.2400 18.0964 -0.2851 -17.8096 20 26.8001 3.0240 -26.0061 1.2727 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 157.7381 -0.4716 -48.0850 36.3938 2 59.8604 2.1565 0.0220 20.6796 3 -107.4756 14.5377 -2.9028 -31.9469 4 6.4028 -24.7044 -23.2744 -13.8587 5 -44.5390 -12.9618 1.0021 -18.8329 6 97.4486 11.1735 -0.7302 35.9639 7 14.2471 -88.8538 -0.8411 -25.1493 8 -28.8511 57.8120 -13.6300 5.1103 9 28.5790 84.3487 6.2692 39.7323 10 30.5319 17.1465 -8.5117 13.0556 11 4.8656 86.4024 -68.5817 7.5621 12 -15.5839 20.0746 -0.0661 1.4748 13 -7.3101 56.1910 -26.5138 7.4557 14 17.9598 11.3191 34.7218 21.3336 15 -57.8298 -5.9233 -4.6904 -22.8145 16 10.4213 -8.9550 5.6309 2.3657 17 -4.5589 4.2610 -43.1412 -14.4797 18 1.1803 -0.4356 -17.5962 -5.6172 19 3.6786 -9.4745 -39.5671 -15.1210 20 -24.8272 10.4599 18.4279 1.3535 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.8163 0.0000 -0.0084 0.8247 0.5498 2 -0.0274 -0.0003 -0.0001 0.0278 0.0185 3 -0.0217 -0.0015 0.0001 0.0230 0.0154 4 0.0000 -0.0014 -0.0024 0.0038 0.0025 5 -0.0022 -0.0010 -0.0001 0.0034 0.0022 6 -0.0982 -0.0059 0.0000 0.1040 0.0693 7 -0.0019 -0.0121 -0.0008 0.0148 0.0099 8 -0.0037 -0.0166 -0.0024 0.0227 0.0151 9 -0.0199 -0.0133 -0.0004 0.0336 0.0224 10 -0.0039 -0.0049 -0.0008 0.0096 0.0064 11 -0.0002 -0.0115 -0.0287 0.0405 0.0270 12 -0.0068 -0.0087 0.0000 0.0155 0.0103 13 -0.0041 -0.0063 -0.0038 0.0142 0.0095 14 -0.0402 -0.0005 -0.0018 0.0424 0.0283 15 -0.0308 -0.0225 -0.0008 0.0540 0.0360 16 -0.0004 -0.0185 -0.0010 0.0199 0.0133 17 -0.0006 -0.0008 -0.0031 0.0045 0.0030 18 -0.0017 0.0000 -0.0018 0.0035 0.0023 19 -0.0014 -0.0007 -0.0196 0.0218 0.0145 20 -0.0262 -0.0032 -0.0024 0.0318 0.0212 Excitation energies and oscillator strengths: Excited State 1: Singlet-A 6.7519 eV 183.63 nm f=0.5511 =0.000 34 -> 35 0.69281 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -350.995995433 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-A 7.0326 eV 176.30 nm f=0.0181 =0.000 34 -> 36 0.61599 34 -> 37 0.28895 34 -> 38 0.12110 Excited State 3: Singlet-A 7.7017 eV 160.98 nm f=0.0156 =0.000 33 -> 35 -0.13266 34 -> 36 -0.30043 34 -> 37 0.47129 34 -> 38 0.19634 34 -> 40 -0.29831 Excited State 4: Singlet-A 7.8008 eV 158.94 nm f=0.0024 =0.000 32 -> 35 -0.10214 33 -> 35 0.23507 34 -> 37 -0.26993 34 -> 38 0.52885 34 -> 40 -0.23258 34 -> 41 0.10159 Excited State 5: Singlet-A 7.8239 eV 158.47 nm f=0.0022 =0.000 31 -> 35 0.10854 32 -> 35 -0.22745 33 -> 35 0.53198 33 -> 36 -0.14045 34 -> 37 0.24574 34 -> 38 -0.17933 Excited State 6: Singlet-A 8.4232 eV 147.19 nm f=0.0721 =0.000 34 -> 37 -0.10891 34 -> 38 -0.19775 34 -> 39 0.60470 34 -> 40 -0.19401 34 -> 44 0.10677 Excited State 7: Singlet-A 8.5328 eV 145.30 nm f=0.0092 =0.000 26 -> 35 -0.14725 30 -> 35 -0.14396 31 -> 35 -0.14287 32 -> 35 0.48889 33 -> 35 0.23753 34 -> 39 -0.19391 34 -> 40 -0.20772 Excited State 8: Singlet-A 8.6108 eV 143.99 nm f=0.0137 =0.000 32 -> 35 0.22962 33 -> 35 0.10890 34 -> 37 0.12577 34 -> 38 0.25639 34 -> 39 0.22357 34 -> 40 0.46510 34 -> 42 -0.12615 34 -> 46 0.10589 Excited State 9: Singlet-A 8.8636 eV 139.88 nm f=0.0214 =0.000 33 -> 36 -0.16338 34 -> 40 0.10335 34 -> 41 0.37576 34 -> 42 0.50891 Excited State 10: Singlet-A 8.9461 eV 138.59 nm f=0.0064 =0.000 30 -> 35 0.11319 32 -> 36 0.15866 33 -> 35 0.14750 33 -> 36 0.57973 34 -> 42 0.18112 Excited State 11: Singlet-A 9.0501 eV 137.00 nm f=0.0284 =0.000 34 -> 41 0.52145 34 -> 42 -0.39627 34 -> 43 0.10751 34 -> 46 -0.10743 Excited State 12: Singlet-A 9.1513 eV 135.48 nm f=0.0103 =0.000 26 -> 35 0.12790 28 -> 35 0.12377 30 -> 35 0.24775 31 -> 35 0.43670 32 -> 35 0.30100 32 -> 36 0.22507 33 -> 36 -0.17559 Excited State 13: Singlet-A 9.2517 eV 134.01 nm f=0.0092 =0.000 26 -> 35 -0.12444 28 -> 35 -0.10141 30 -> 35 -0.30219 32 -> 36 0.52421 32 -> 37 -0.11422 33 -> 35 -0.12087 34 -> 44 0.10860 Excited State 14: Singlet-A 9.2757 eV 133.67 nm f=0.0280 =0.000 26 -> 35 -0.14787 29 -> 35 -0.20713 30 -> 35 -0.26343 31 -> 35 0.35808 32 -> 36 -0.10005 33 -> 36 0.13684 34 -> 43 -0.35467 34 -> 44 -0.12564 34 -> 45 0.10174 Excited State 15: Singlet-A 9.2932 eV 133.41 nm f=0.0362 =0.000 29 -> 35 -0.16338 30 -> 35 -0.15091 31 -> 35 0.27643 32 -> 36 -0.17502 34 -> 43 0.46275 34 -> 44 0.18577 34 -> 45 -0.18676 Excited State 16: Singlet-A 9.4245 eV 131.56 nm f=0.0132 =0.000 29 -> 35 0.55460 30 -> 35 -0.27478 34 -> 44 0.18934 Excited State 17: Singlet-A 9.4777 eV 130.82 nm f=0.0034 =0.000 29 -> 35 -0.17490 30 -> 35 0.12828 31 -> 36 -0.16563 34 -> 43 -0.25529 34 -> 44 0.48358 34 -> 45 -0.10459 34 -> 46 -0.20412 Excited State 18: Singlet-A 9.5532 eV 129.78 nm f=0.0023 =0.000 30 -> 36 -0.10237 31 -> 36 0.52497 31 -> 37 -0.15533 33 -> 37 0.15909 34 -> 44 0.17697 34 -> 45 -0.22619 34 -> 46 0.14149 Excited State 19: Singlet-A 9.6002 eV 129.15 nm f=0.0128 =0.000 30 -> 36 0.21914 31 -> 36 -0.16151 33 -> 37 -0.15027 34 -> 40 -0.10586 34 -> 41 0.18152 34 -> 45 -0.38845 34 -> 46 0.39497 Excited State 20: Singlet-A 9.7040 eV 127.77 nm f=0.0212 =0.000 26 -> 35 0.19953 28 -> 35 0.51947 29 -> 35 -0.10611 30 -> 35 -0.22951 30 -> 36 -0.21375 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 LETran= 370. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.24104 -10.23958 -10.23679 -10.23297 -10.23293 Alpha occ. eigenvalues -- -10.23155 -10.23104 -10.23027 -10.22796 -0.96272 Alpha occ. eigenvalues -- -0.86158 -0.81527 -0.79286 -0.77163 -0.70311 Alpha occ. eigenvalues -- -0.65272 -0.61848 -0.58657 -0.56642 -0.53506 Alpha occ. eigenvalues -- -0.52061 -0.48942 -0.47295 -0.46114 -0.45490 Alpha occ. eigenvalues -- -0.42839 -0.42487 -0.40711 -0.39919 -0.39259 Alpha occ. eigenvalues -- -0.38527 -0.37165 -0.35922 -0.28491 Alpha virt. eigenvalues -- 0.06928 0.08106 0.10145 0.11407 0.12551 Alpha virt. eigenvalues -- 0.13009 0.13674 0.14779 0.15976 0.16072 Alpha virt. eigenvalues -- 0.17319 0.17682 0.19511 0.21325 0.21673 Alpha virt. eigenvalues -- 0.22683 0.23288 0.24746 0.26763 0.28059 Alpha virt. eigenvalues -- 0.31007 0.31518 0.32555 0.35275 0.36114 Alpha virt. eigenvalues -- 0.36628 0.39273 0.40089 0.41443 0.43580 Alpha virt. eigenvalues -- 0.44971 0.46722 0.47167 0.47851 0.50203 Alpha virt. eigenvalues -- 0.51826 0.54536 0.55895 0.57659 0.58487 Alpha virt. eigenvalues -- 0.60127 0.60601 0.61591 0.62038 0.62587 Alpha virt. eigenvalues -- 0.62879 0.63845 0.65282 0.65485 0.66112 Alpha virt. eigenvalues -- 0.66576 0.67270 0.67732 0.67872 0.68749 Alpha virt. eigenvalues -- 0.69794 0.70902 0.71992 0.72256 0.74378 Alpha virt. eigenvalues -- 0.75235 0.75988 0.79035 0.81724 0.86294 Alpha virt. eigenvalues -- 0.89441 0.93620 0.95204 0.96987 1.02249 Alpha virt. eigenvalues -- 1.04755 1.07264 1.08735 1.10761 1.16476 Alpha virt. eigenvalues -- 1.17301 1.21554 1.25710 1.29189 1.29860 Alpha virt. eigenvalues -- 1.31485 1.36645 1.40509 1.42986 1.44752 Alpha virt. eigenvalues -- 1.47384 1.49889 1.50485 1.51322 1.53035 Alpha virt. eigenvalues -- 1.54066 1.54917 1.56870 1.58351 1.59350 Alpha virt. eigenvalues -- 1.60094 1.60985 1.61442 1.63898 1.65128 Alpha virt. eigenvalues -- 1.66767 1.68733 1.69365 1.69745 1.72667 Alpha virt. eigenvalues -- 1.73958 1.74276 1.75824 1.77411 1.78123 Alpha virt. eigenvalues -- 1.78793 1.81022 1.82729 1.83309 1.84246 Alpha virt. eigenvalues -- 1.85769 1.86364 1.88271 1.91564 1.93023 Alpha virt. eigenvalues -- 1.93050 1.97052 1.98607 2.00546 2.01396 Alpha virt. eigenvalues -- 2.03458 2.05952 2.10235 2.11575 2.13558 Alpha virt. eigenvalues -- 2.14671 2.17837 2.21124 2.23594 2.25228 Alpha virt. eigenvalues -- 2.25778 2.27125 2.30712 2.32833 2.35835 Alpha virt. eigenvalues -- 2.37306 2.39224 2.42638 2.43053 2.44337 Alpha virt. eigenvalues -- 2.47211 2.47857 2.48450 2.51083 2.53250 Alpha virt. eigenvalues -- 2.53363 2.55055 2.57400 2.59850 2.60634 Alpha virt. eigenvalues -- 2.62770 2.66654 2.68677 2.70350 2.72370 Alpha virt. eigenvalues -- 2.73172 2.76387 2.77160 2.77958 2.79259 Alpha virt. eigenvalues -- 2.85479 2.86971 2.88888 2.89249 2.91915 Alpha virt. eigenvalues -- 2.93310 2.94141 2.96471 2.98127 3.01351 Alpha virt. eigenvalues -- 3.01627 3.03395 3.08135 3.11661 3.12975 Alpha virt. eigenvalues -- 3.16294 3.25114 3.26502 3.31654 3.41797 Alpha virt. eigenvalues -- 3.47372 3.58033 3.69851 3.77332 3.84841 Alpha virt. eigenvalues -- 3.85856 3.87023 3.91326 4.02592 4.11467 Alpha virt. eigenvalues -- 4.16319 4.19806 4.25392 4.29675 4.33565 Alpha virt. eigenvalues -- 4.37511 4.46833 4.55609 23.73646 23.88414 Alpha virt. eigenvalues -- 23.91128 23.99146 24.00227 24.01180 24.06016 Alpha virt. eigenvalues -- 24.11099 24.35327 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.029703 0.383669 -0.094577 -0.001937 0.337759 -0.077258 2 C 0.383669 5.126920 0.339292 -0.102510 -0.069635 -0.068030 3 C -0.094577 0.339292 5.231326 0.343172 -0.011977 -0.079102 4 C -0.001937 -0.102510 0.343172 4.943835 -0.071328 0.371848 5 C 0.337759 -0.069635 -0.011977 -0.071328 5.009976 0.370768 6 C -0.077258 -0.068030 -0.079102 0.371848 0.370768 5.145653 7 C -0.111698 0.346400 -0.104452 -0.095379 -0.101179 0.326620 8 C -0.005208 -0.050352 0.660057 -0.040885 -0.000591 0.005106 9 C 0.000649 -0.007873 -0.070720 0.004726 -0.000067 -0.000377 10 H 0.405018 -0.039109 0.009541 -0.000569 -0.031982 0.003300 11 H 0.405538 -0.038099 -0.002466 -0.000651 -0.029323 0.003418 12 H -0.028884 0.417802 -0.034299 0.006526 0.007337 0.006539 13 H -0.000803 0.005401 -0.034392 0.409037 -0.007243 -0.034603 14 H -0.000524 0.004004 -0.037766 0.408756 0.007841 -0.037974 15 H -0.032290 0.002905 -0.000155 -0.007496 0.409260 -0.037160 16 H -0.032209 0.003181 -0.000111 0.007551 0.409618 -0.036731 17 H 0.007571 0.007452 0.006649 -0.030169 -0.029740 0.416167 18 H -0.003332 -0.034252 0.007833 0.007694 -0.003553 -0.033765 19 H 0.008334 -0.036198 0.000292 -0.003071 0.007544 -0.034962 20 H -0.000505 0.006645 -0.041175 -0.007817 0.000050 0.000470 21 H -0.000659 0.001785 -0.006414 0.000149 -0.000013 0.000030 22 H 0.000457 0.000286 0.001225 -0.000195 -0.000008 0.000019 23 H -0.000128 0.000121 0.001736 -0.000205 0.000003 0.000013 7 8 9 10 11 12 1 C -0.111698 -0.005208 0.000649 0.405018 0.405538 -0.028884 2 C 0.346400 -0.050352 -0.007873 -0.039109 -0.038099 0.417802 3 C -0.104452 0.660057 -0.070720 0.009541 -0.002466 -0.034299 4 C -0.095379 -0.040885 0.004726 -0.000569 -0.000651 0.006526 5 C -0.101179 -0.000591 -0.000067 -0.031982 -0.029323 0.007337 6 C 0.326620 0.005106 -0.000377 0.003300 0.003418 0.006539 7 C 5.123178 0.002936 0.000326 0.000025 0.009275 -0.022389 8 C 0.002936 4.927260 0.368830 -0.000054 0.004333 -0.002284 9 C 0.000326 0.368830 4.810743 -0.000061 0.000173 -0.000986 10 H 0.000025 -0.000054 -0.000061 0.575625 -0.028845 -0.005718 11 H 0.009275 0.004333 0.000173 -0.028845 0.563818 -0.000089 12 H -0.022389 -0.002284 -0.000986 -0.005718 -0.000089 0.543140 13 H 0.009083 -0.006598 -0.000082 0.000012 -0.000437 -0.000275 14 H -0.000372 -0.008888 -0.000137 0.000103 0.000027 -0.000361 15 H 0.008987 -0.000069 0.000005 0.005169 -0.010388 -0.000309 16 H 0.000267 0.000040 0.000002 -0.014485 0.004682 -0.000367 17 H -0.026152 -0.000225 0.000012 -0.000373 -0.000270 -0.000225 18 H 0.411715 -0.000223 -0.000008 0.001707 -0.000053 -0.002170 19 H 0.407977 0.001416 0.000044 -0.000155 -0.000419 -0.002315 20 H -0.000495 0.417098 -0.041597 0.000033 -0.000179 -0.000160 21 H -0.000089 -0.039462 0.413028 0.000078 -0.000019 0.001289 22 H -0.000048 -0.038854 0.404520 -0.000033 -0.000212 -0.000228 23 H 0.000080 -0.039176 0.405117 0.000011 0.000052 0.000182 13 14 15 16 17 18 1 C -0.000803 -0.000524 -0.032290 -0.032209 0.007571 -0.003332 2 C 0.005401 0.004004 0.002905 0.003181 0.007452 -0.034252 3 C -0.034392 -0.037766 -0.000155 -0.000111 0.006649 0.007833 4 C 0.409037 0.408756 -0.007496 0.007551 -0.030169 0.007694 5 C -0.007243 0.007841 0.409260 0.409618 -0.029740 -0.003553 6 C -0.034603 -0.037974 -0.037160 -0.036731 0.416167 -0.033765 7 C 0.009083 -0.000372 0.008987 0.000267 -0.026152 0.411715 8 C -0.006598 -0.008888 -0.000069 0.000040 -0.000225 -0.000223 9 C -0.000082 -0.000137 0.000005 0.000002 0.000012 -0.000008 10 H 0.000012 0.000103 0.005169 -0.014485 -0.000373 0.001707 11 H -0.000437 0.000027 -0.010388 0.004682 -0.000270 -0.000053 12 H -0.000275 -0.000361 -0.000309 -0.000367 -0.000225 -0.002170 13 H 0.557954 -0.027200 0.003999 0.000241 -0.000408 -0.000386 14 H -0.027200 0.564526 0.000309 -0.000480 -0.005646 0.000049 15 H 0.003999 0.000309 0.569630 -0.030362 0.000185 0.000036 16 H 0.000241 -0.000480 -0.030362 0.571577 -0.006109 0.001633 17 H -0.000408 -0.005646 0.000185 -0.006109 0.548289 -0.002620 18 H -0.000386 0.000049 0.000036 0.001633 -0.002620 0.557377 19 H 0.000104 0.001274 -0.000415 -0.000093 -0.002030 -0.026581 20 H 0.001461 0.001639 -0.000008 -0.000004 -0.000017 0.000024 21 H 0.000003 0.000002 0.000001 0.000001 0.000000 0.000019 22 H 0.000099 -0.000058 0.000000 0.000001 -0.000001 0.000002 23 H -0.000047 0.000130 0.000000 0.000000 -0.000001 -0.000003 19 20 21 22 23 1 C 0.008334 -0.000505 -0.000659 0.000457 -0.000128 2 C -0.036198 0.006645 0.001785 0.000286 0.000121 3 C 0.000292 -0.041175 -0.006414 0.001225 0.001736 4 C -0.003071 -0.007817 0.000149 -0.000195 -0.000205 5 C 0.007544 0.000050 -0.000013 -0.000008 0.000003 6 C -0.034962 0.000470 0.000030 0.000019 0.000013 7 C 0.407977 -0.000495 -0.000089 -0.000048 0.000080 8 C 0.001416 0.417098 -0.039462 -0.038854 -0.039176 9 C 0.000044 -0.041597 0.413028 0.404520 0.405117 10 H -0.000155 0.000033 0.000078 -0.000033 0.000011 11 H -0.000419 -0.000179 -0.000019 -0.000212 0.000052 12 H -0.002315 -0.000160 0.001289 -0.000228 0.000182 13 H 0.000104 0.001461 0.000003 0.000099 -0.000047 14 H 0.001274 0.001639 0.000002 -0.000058 0.000130 15 H -0.000415 -0.000008 0.000001 0.000000 0.000000 16 H -0.000093 -0.000004 0.000001 0.000001 0.000000 17 H -0.002030 -0.000017 0.000000 -0.000001 -0.000001 18 H -0.026581 0.000024 0.000019 0.000002 -0.000003 19 H 0.556301 -0.000084 -0.000002 0.000006 -0.000026 20 H -0.000084 0.569799 0.006622 -0.003082 -0.003461 21 H -0.000002 0.006622 0.569996 -0.027702 -0.027883 22 H 0.000006 -0.003082 -0.027702 0.580646 -0.033610 23 H -0.000026 -0.003461 -0.027883 -0.033610 0.581030 Mulliken atomic charges: 1 1 C -0.188687 2 C -0.199806 3 C -0.083518 4 C -0.141082 5 C -0.203517 6 C -0.209992 7 C -0.184614 8 C -0.154207 9 C -0.286266 10 H 0.120761 11 H 0.120137 12 H 0.118244 13 H 0.125082 14 H 0.130746 15 H 0.118167 16 H 0.122158 17 H 0.117662 18 H 0.118858 19 H 0.123061 20 H 0.094742 21 H 0.109238 22 H 0.116767 23 H 0.116065 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052211 2 C -0.081562 3 C -0.083518 4 C 0.114746 5 C 0.036807 6 C -0.092330 7 C 0.057305 8 C -0.059465 9 C 0.055804 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1218.3466 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3621 Y= -0.1202 Z= 0.1084 Tot= 0.3967 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.1027 YY= -56.4218 ZZ= -57.7693 XY= 0.1580 XZ= 0.4994 YZ= -0.8582 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6619 YY= 0.3428 ZZ= -1.0047 XY= 0.1580 XZ= 0.4994 YZ= -0.8582 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1706 YYY= 0.8476 ZZZ= -0.8947 XYY= 0.7456 XXY= -0.4110 XXZ= 0.1605 XZZ= 0.1013 YZZ= 0.4354 YYZ= 1.1031 XYZ= 0.2786 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1054.7969 YYYY= -381.0324 ZZZZ= -260.1792 XXXY= -5.7277 XXXZ= 6.0351 YYYX= -1.1788 YYYZ= -3.0735 ZZZX= -0.5466 ZZZY= -0.8360 XXYY= -240.0999 XXZZ= -224.1000 YYZZ= -105.7450 XXYZ= -2.2418 YYXZ= 3.2029 ZZXY= 2.0876 N-N= 4.649915840238D+02 E-N=-1.744181673078D+03 KE= 3.497688664817D+02 1\1\GINC-CX1-15-16-1\SP\RCAM-B3LYP TD-FC\6-311G(d,p)\C9H14\SCAN-USER-1 \06-Dec-2012\0\\# CAM-b3lyp/6-311G(d,p) td(NStates=20) scrf(IEFPCM,sol vent=chloroform)\\Circular dichroism for literature compound\\0,1\C,0, 0.81968009,-1.43107363,-0.53075875\C,0,0.02803367,-0.73428241,0.600541 82\C,0,-0.70449133,0.43650725,-0.01953755\C,0,0.37065159,1.47748208,-0 .31475717\C,0,1.92606828,-0.39458373,-0.87589076\C,0,1.65727638,0.7531 4303,0.1160203\C,0,1.16338933,-0.01444202,1.35172168\C,0,-2.00729803,0 .56907416,-0.27219401\C,0,-3.08420301,-0.43122034,0.00951063\H,0,1.255 49911,-2.36617134,-0.16520035\H,0,0.18250422,-1.67486971,-1.38353236\H ,0,-0.59161633,-1.41069636,1.19006243\H,0,0.3878178,1.78479042,-1.3653 2027\H,0,0.21521204,2.38064673,0.28711888\H,0,1.87604616,-0.05552408,- 1.91435113\H,0,2.92337687,-0.81607942,-0.72118164\H,0,2.51017591,1.417 4445,0.26873944\H,0,1.90824029,-0.70403704,1.76110658\H,0,0.80342294,0 .63926326,2.15144745\H,0,-2.33943422,1.49901105,-0.7337812\H,0,-2.6978 2679,-1.33564923,0.48246518\H,0,-3.59479183,-0.73111911,-0.91272474\H, 0,-3.85326795,-0.01063601,0.66721467\\Version=EM64L-G09RevC.01\State=1 -A\HF=-351.2441233\RMSD=9.747e-09\PG=C01 [X(C9H14)]\\@ THE DOUGHNUT CREED AS YOU RAMBLE ON THROUGH LIFE, BROTHER WHATEVER BE YOUR GOAL KEEP YOUR EYE UPON THE DOUGHNUT AND NOT UPON THE HOLE. Job cpu time: 0 days 1 hours 54 minutes 48.6 seconds. File lengths (MBytes): RWF= 324 Int= 0 D2E= 0 Chk= 40 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 6 18:12:13 2012.