Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1228. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-Mar-2014 ****************************************** %nprocshared=2 Will use up to 2 processors via shared memory. %mem=2GB Default route: MaxDisk=10GB ---------------------------------------------------------------------- # CAM-B3LYP/6-311++g(2df,p) polar(optrot) scrf(cpcm,solvent=chloroform ) CPHF=RdFreq ---------------------------------------------------------------------- 1/38=1,83=21/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=1114,11=2,16=1,25=1,30=1,36=2,70=2101,72=7,74=-40/1,2,3; 4//1; 5/5=2,38=5,53=7,96=-2,98=1/2; 8/6=4,10=90,11=11/1; 10/6=1,13=10,46=8,60=-2,72=3/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; ------------ S Styrene OR ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.15767 -1.01718 -0.05289 C -2.58931 0.31057 -0.08803 C -1.65218 1.34592 -0.02177 C -0.29158 1.05581 0.07248 C 0.14692 -0.27466 0.10086 C -0.79582 -1.30826 0.04582 C 1.60138 -0.59898 0.16937 C 2.58347 0.02786 -0.73807 O 2.48756 0.43726 0.63381 H -2.88031 -1.82674 -0.09624 H -3.64876 0.53765 -0.16027 H -1.98285 2.38037 -0.03895 H 0.44222 1.85269 0.14233 H -0.46291 -2.34257 0.07967 H 1.83846 -1.5933 0.5511 H 2.22913 0.7559 -1.46758 H 3.49325 -0.50857 -1.00719 Using perturbation frequencies: 0.077357 0.124831 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.157665 -1.017182 -0.052887 2 6 0 -2.589307 0.310574 -0.088035 3 6 0 -1.652177 1.345916 -0.021772 4 6 0 -0.291582 1.055814 0.072476 5 6 0 0.146920 -0.274659 0.100865 6 6 0 -0.795819 -1.308258 0.045823 7 6 0 1.601376 -0.598983 0.169373 8 6 0 2.583466 0.027857 -0.738068 9 8 0 2.487560 0.437263 0.633810 10 1 0 -2.880311 -1.826742 -0.096242 11 1 0 -3.648761 0.537652 -0.160266 12 1 0 -1.982845 2.380367 -0.038952 13 1 0 0.442220 1.852686 0.142334 14 1 0 -0.462908 -2.342573 0.079668 15 1 0 1.838462 -1.593301 0.551104 16 1 0 2.229134 0.755897 -1.467582 17 1 0 3.493255 -0.508569 -1.007193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396598 0.000000 3 C 2.416758 1.398048 0.000000 4 C 2.792005 2.420885 1.394367 0.000000 5 C 2.426127 2.804482 2.424469 1.401159 0.000000 6 C 1.396100 2.419738 2.789723 2.417395 1.400040 7 C 3.788758 4.295973 3.795362 2.516155 1.491752 8 C 4.903051 5.221116 4.493443 3.159048 2.594626 9 O 4.915799 5.129492 4.288690 2.901954 2.503889 10 H 1.086040 2.157051 3.402884 3.878029 3.407629 11 H 2.156943 1.085921 2.158430 3.404895 3.890402 12 H 3.402072 2.157371 1.086152 2.151099 3.406554 13 H 3.877326 3.409008 2.161075 1.085519 2.148142 14 H 2.155559 3.404245 3.876803 3.402711 2.156064 15 H 4.082371 4.861931 4.599102 3.432780 2.191540 16 H 4.938540 5.031783 4.183666 2.969131 2.803157 17 H 5.753458 6.205917 5.557485 4.235324 3.532770 6 7 8 9 10 6 C 0.000000 7 C 2.502974 0.000000 8 C 3.717426 1.476779 0.000000 9 O 3.764724 1.440427 1.434873 0.000000 10 H 2.152699 4.654402 5.805543 5.871348 0.000000 11 H 3.404282 5.381872 6.279682 6.188301 2.486961 12 H 3.875844 4.665465 5.184040 4.920649 4.302150 13 H 3.396118 2.712020 2.947888 2.535426 4.963297 14 H 1.087099 2.703595 3.945634 4.091433 2.478076 15 H 2.697405 1.091145 2.201170 2.133391 4.768686 16 H 3.962508 2.215717 1.089855 2.141065 5.887022 17 H 4.488262 2.229728 1.089906 2.144507 6.571891 11 12 13 14 15 11 H 0.000000 12 H 2.487085 0.000000 13 H 4.307785 2.488424 0.000000 14 H 4.301502 4.962907 4.292247 0.000000 15 H 5.929302 5.544419 3.740509 2.465759 0.000000 16 H 6.025476 4.735046 2.643451 4.386524 3.121930 17 H 7.267754 6.266667 4.025636 4.494003 2.518586 16 17 16 H 0.000000 17 H 1.846302 0.000000 Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 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 -2.157665 1.017182 0.052887 2 6 0 -2.589307 -0.310574 0.088035 3 6 0 -1.652177 -1.345916 0.021772 4 6 0 -0.291582 -1.055814 -0.072476 5 6 0 0.146920 0.274659 -0.100865 6 6 0 -0.795819 1.308258 -0.045823 7 6 0 1.601376 0.598983 -0.169373 8 6 0 2.583466 -0.027857 0.738068 9 8 0 2.487560 -0.437263 -0.633810 10 1 0 -2.880310 1.826742 0.096242 11 1 0 -3.648761 -0.537652 0.160266 12 1 0 -1.982845 -2.380367 0.038952 13 1 0 0.442220 -1.852686 -0.142334 14 1 0 -0.462908 2.342573 -0.079668 15 1 0 1.838462 1.593301 -0.551104 16 1 0 2.229134 -0.755897 1.467582 17 1 0 3.493255 0.508569 1.007193 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3433748 1.1185122 0.9464352 Standard basis: 6-311++G(2df,p) (5D, 7F) There are 407 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 540 primitive gaussians, 407 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.2885062261 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. 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 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.157665 1.017182 0.052887 2 C 2 1.9255 1.100 -2.589307 -0.310574 0.088035 3 C 3 1.9255 1.100 -1.652177 -1.345916 0.021772 4 C 4 1.9255 1.100 -0.291582 -1.055814 -0.072476 5 C 5 1.9255 1.100 0.146920 0.274659 -0.100865 6 C 6 1.9255 1.100 -0.795819 1.308258 -0.045823 7 C 7 1.9255 1.100 1.601376 0.598983 -0.169373 8 C 8 1.9255 1.100 2.583466 -0.027857 0.738068 9 O 9 1.7500 1.100 2.487560 -0.437263 -0.633810 10 H 10 1.4430 1.100 -2.880310 1.826742 0.096242 11 H 11 1.4430 1.100 -3.648761 -0.537652 0.160266 12 H 12 1.4430 1.100 -1.982845 -2.380367 0.038952 13 H 13 1.4430 1.100 0.442220 -1.852686 -0.142334 14 H 14 1.4430 1.100 -0.462908 2.342573 -0.079668 15 H 15 1.4430 1.100 1.838462 1.593301 -0.551104 16 H 16 1.4430 1.100 2.229134 -0.755897 1.467582 17 H 17 1.4430 1.100 3.493255 0.508569 1.007193 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 3.02D-06 NBF= 362 NBsUse= 361 1.00D-06 EigRej= 9.25D-07 NBFU= 361 ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor=20419 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. 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. Inv3: Mode=1 IEnd= 6212163. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 534. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1208 585. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 534. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 652 348. Error on total polarization charges = 0.01159 SCF Done: E(RCAM-B3LYP) = -384.767881856 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 361 NBasis= 362 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 361 NOA= 32 NOB= 32 NVA= 329 NVB= 329 **** Warning!!: The largest alpha MO coefficient is 0.13804081D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 4.7113, EpsInf= 2.0906) Inv3: Mode=1 IEnd= 6212163. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 534. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1208 585. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 534. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 652 348. Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. CalDSu exits because no D1Ps are significant. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 6. LinEq1: Iter= 0 NonCon= 6 RMS=7.64D-02 Max=2.13D+00 NDo= 6 AX will form 6 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 6 RMS=9.13D-03 Max=3.18D-01 NDo= 6 LinEq1: Iter= 2 NonCon= 6 RMS=8.71D-03 Max=6.33D-01 NDo= 6 LinEq1: Iter= 3 NonCon= 6 RMS=2.76D-03 Max=1.09D-01 NDo= 6 LinEq1: Iter= 4 NonCon= 6 RMS=1.55D-03 Max=4.84D-02 NDo= 6 LinEq1: Iter= 5 NonCon= 6 RMS=9.55D-04 Max=3.26D-02 NDo= 6 LinEq1: Iter= 6 NonCon= 6 RMS=4.71D-04 Max=2.42D-02 NDo= 6 LinEq1: Iter= 7 NonCon= 6 RMS=2.79D-04 Max=1.05D-02 NDo= 6 LinEq1: Iter= 8 NonCon= 6 RMS=1.12D-04 Max=6.26D-03 NDo= 6 LinEq1: Iter= 9 NonCon= 6 RMS=4.11D-05 Max=2.00D-03 NDo= 6 LinEq1: Iter= 10 NonCon= 6 RMS=2.38D-05 Max=9.42D-04 NDo= 6 LinEq1: Iter= 11 NonCon= 6 RMS=1.02D-05 Max=6.92D-04 NDo= 6 LinEq1: Iter= 12 NonCon= 6 RMS=5.04D-06 Max=3.01D-04 NDo= 6 LinEq1: Iter= 13 NonCon= 6 RMS=3.26D-06 Max=2.33D-04 NDo= 6 LinEq1: Iter= 14 NonCon= 6 RMS=1.12D-06 Max=4.79D-05 NDo= 6 LinEq1: Iter= 15 NonCon= 6 RMS=4.98D-07 Max=1.10D-05 NDo= 6 LinEq1: Iter= 16 NonCon= 6 RMS=2.44D-07 Max=1.38D-05 NDo= 6 LinEq1: Iter= 17 NonCon= 6 RMS=9.35D-08 Max=3.34D-06 NDo= 6 LinEq1: Iter= 18 NonCon= 6 RMS=4.39D-08 Max=1.72D-06 NDo= 6 LinEq1: Iter= 19 NonCon= 4 RMS=1.71D-08 Max=6.29D-07 NDo= 6 LinEq1: Iter= 20 NonCon= 2 RMS=6.29D-09 Max=2.10D-07 NDo= 4 LinEq1: Iter= 21 NonCon= 0 RMS=3.04D-09 Max=8.44D-08 NDo= 2 Linear equations converged to 1.000D-08 1.000D-07 after 21 iterations. Dipole-magnetic dipole polarizability for W= 0.077357: 1 2 3 1 -0.494029D+00 0.385168D+01 -0.210156D+01 2 0.117924D+02 -0.351827D+01 -0.357757D+01 3 0.182355D+02 0.619150D+02 0.372867D+01 w= 0.077357 a.u., Optical Rotation Beta= 0.0945 au. Molar Mass = 120.1506 grams/mole, [Alpha] ( 5890.0 A) = 30.45 deg. Dipole-magnetic dipole polarizability for W= 0.124831: 1 2 3 1 -0.105986D+01 0.373253D+01 -0.215794D+01 2 0.142777D+02 -0.349742D+01 -0.527747D+01 3 0.224982D+02 0.743716D+02 0.421709D+01 w= 0.124831 a.u., Optical Rotation Beta= 0.1134 au. Molar Mass = 120.1506 grams/mole, [Alpha] ( 3650.0 A) = 95.09 deg. End of Minotr F.D. properties on file 721 Mask= 2 NFrqRd= 2 NDeriv= 1 ND12= 1 LenFil= 22: Frequencies= 0.077357 0.124831 Property number 2 -- FD Optical Rotation Tensor frequency 1 0.077357: 1 2 3 1 -0.494029D+00 0.385168D+01 -0.210156D+01 2 0.117924D+02 -0.351827D+01 -0.357757D+01 3 0.182355D+02 0.619150D+02 0.372867D+01 Property number 2 -- FD Optical Rotation Tensor frequency 2 0.124831: 1 2 3 1 -0.105986D+01 0.373253D+01 -0.215794D+01 2 0.142777D+02 -0.349742D+01 -0.527747D+01 3 0.224982D+02 0.743716D+02 0.421709D+01 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 (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.22069 -10.31206 -10.30234 -10.26517 -10.25522 Alpha occ. eigenvalues -- -10.25429 -10.25405 -10.25264 -10.25242 -1.16457 Alpha occ. eigenvalues -- -0.94896 -0.85317 -0.83419 -0.76223 -0.72783 Alpha occ. eigenvalues -- -0.69073 -0.66051 -0.60729 -0.57982 -0.54937 Alpha occ. eigenvalues -- -0.52409 -0.52131 -0.49432 -0.47426 -0.46259 Alpha occ. eigenvalues -- -0.45327 -0.41892 -0.41198 -0.39748 -0.35811 Alpha occ. eigenvalues -- -0.31839 -0.30528 Alpha virt. eigenvalues -- 0.01575 0.01744 0.02175 0.02808 0.03010 Alpha virt. eigenvalues -- 0.04243 0.04663 0.04880 0.06623 0.07774 Alpha virt. eigenvalues -- 0.08359 0.08575 0.09395 0.11149 0.11663 Alpha virt. eigenvalues -- 0.12222 0.13091 0.13961 0.14025 0.14346 Alpha virt. eigenvalues -- 0.14741 0.14790 0.15277 0.15651 0.15940 Alpha virt. eigenvalues -- 0.16466 0.17039 0.17698 0.18314 0.18705 Alpha virt. eigenvalues -- 0.19163 0.19524 0.20524 0.20848 0.21384 Alpha virt. eigenvalues -- 0.21685 0.22497 0.23579 0.24546 0.24852 Alpha virt. eigenvalues -- 0.25540 0.26645 0.27561 0.27762 0.29245 Alpha virt. eigenvalues -- 0.30089 0.30830 0.31433 0.31583 0.33003 Alpha virt. eigenvalues -- 0.33223 0.34040 0.34818 0.35145 0.36861 Alpha virt. eigenvalues -- 0.38157 0.39181 0.39683 0.40715 0.42478 Alpha virt. eigenvalues -- 0.43864 0.46628 0.50215 0.51779 0.53855 Alpha virt. eigenvalues -- 0.54598 0.56444 0.56963 0.58193 0.58336 Alpha virt. eigenvalues -- 0.58580 0.58774 0.59601 0.60054 0.61291 Alpha virt. eigenvalues -- 0.62083 0.63621 0.65363 0.66475 0.66536 Alpha virt. eigenvalues -- 0.68314 0.68621 0.68809 0.70287 0.70792 Alpha virt. eigenvalues -- 0.71162 0.72474 0.73510 0.74603 0.75837 Alpha virt. eigenvalues -- 0.76870 0.78239 0.78717 0.81282 0.82508 Alpha virt. eigenvalues -- 0.85400 0.85767 0.86352 0.87474 0.88184 Alpha virt. eigenvalues -- 0.88314 0.89595 0.90187 0.91386 0.92257 Alpha virt. eigenvalues -- 0.93470 0.94387 1.00524 1.01832 1.03711 Alpha virt. eigenvalues -- 1.06912 1.08467 1.11044 1.12655 1.14825 Alpha virt. eigenvalues -- 1.16365 1.17907 1.19803 1.20935 1.22720 Alpha virt. eigenvalues -- 1.24406 1.27871 1.30074 1.30590 1.31315 Alpha virt. eigenvalues -- 1.32889 1.35844 1.37845 1.38619 1.39518 Alpha virt. eigenvalues -- 1.39893 1.41742 1.43770 1.45858 1.47708 Alpha virt. eigenvalues -- 1.51877 1.53755 1.54294 1.54956 1.60402 Alpha virt. eigenvalues -- 1.61863 1.62436 1.66801 1.67256 1.69357 Alpha virt. eigenvalues -- 1.72002 1.72684 1.76798 1.80145 1.83322 Alpha virt. eigenvalues -- 1.84246 1.87335 1.91354 1.95713 1.98909 Alpha virt. eigenvalues -- 2.02184 2.04978 2.14164 2.18675 2.21091 Alpha virt. eigenvalues -- 2.23398 2.24430 2.29147 2.30826 2.33040 Alpha virt. eigenvalues -- 2.36824 2.37963 2.39160 2.41016 2.49416 Alpha virt. eigenvalues -- 2.50703 2.52048 2.55446 2.56709 2.57982 Alpha virt. eigenvalues -- 2.61954 2.63055 2.63663 2.64266 2.64509 Alpha virt. eigenvalues -- 2.66738 2.68777 2.70392 2.71131 2.73700 Alpha virt. eigenvalues -- 2.76279 2.78747 2.80321 2.81060 2.82138 Alpha virt. eigenvalues -- 2.84406 2.85237 2.86514 2.86834 2.88829 Alpha virt. eigenvalues -- 2.90919 2.91637 2.92225 2.92673 2.93672 Alpha virt. eigenvalues -- 2.94818 2.97899 2.98459 2.98802 3.00140 Alpha virt. eigenvalues -- 3.02112 3.02707 3.03689 3.05928 3.06966 Alpha virt. eigenvalues -- 3.09787 3.14436 3.17814 3.18806 3.20196 Alpha virt. eigenvalues -- 3.21372 3.23265 3.25911 3.26383 3.28006 Alpha virt. eigenvalues -- 3.30630 3.32105 3.34069 3.35674 3.37146 Alpha virt. eigenvalues -- 3.38658 3.39170 3.41150 3.42852 3.43982 Alpha virt. eigenvalues -- 3.45399 3.46734 3.48324 3.49767 3.51497 Alpha virt. eigenvalues -- 3.52825 3.53457 3.54448 3.56168 3.57479 Alpha virt. eigenvalues -- 3.59008 3.60871 3.61864 3.62198 3.65306 Alpha virt. eigenvalues -- 3.65954 3.66831 3.69519 3.72683 3.75353 Alpha virt. eigenvalues -- 3.75920 3.77915 3.79597 3.81692 3.82815 Alpha virt. eigenvalues -- 3.85731 3.85875 3.90115 3.90649 3.93253 Alpha virt. eigenvalues -- 3.95472 3.97687 3.97921 4.02282 4.04704 Alpha virt. eigenvalues -- 4.09627 4.12923 4.18293 4.21527 4.22731 Alpha virt. eigenvalues -- 4.24611 4.30406 4.32571 4.35076 4.35374 Alpha virt. eigenvalues -- 4.40157 4.43350 4.49665 4.50443 4.52737 Alpha virt. eigenvalues -- 4.54331 4.54727 4.57818 4.59048 4.60284 Alpha virt. eigenvalues -- 4.62193 4.68593 4.73178 4.76241 4.77715 Alpha virt. eigenvalues -- 4.86738 4.97140 4.99901 5.04367 5.14163 Alpha virt. eigenvalues -- 5.18564 5.22369 5.25180 5.27366 5.29336 Alpha virt. eigenvalues -- 5.32548 5.37188 5.37448 5.43574 5.50875 Alpha virt. eigenvalues -- 5.52284 5.57593 5.67409 5.72706 5.77833 Alpha virt. eigenvalues -- 5.86058 5.99373 6.43570 6.47883 6.58428 Alpha virt. eigenvalues -- 7.11347 7.16739 7.36863 7.66145 7.76203 Alpha virt. eigenvalues -- 23.96101 24.42326 24.43702 24.47694 24.53983 Alpha virt. eigenvalues -- 24.69915 24.72736 25.06118 50.10505 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.381686 0.521024 -0.190775 0.139323 -0.243662 0.368990 2 C 0.521024 5.446488 0.472063 -0.105915 -0.087389 -0.381025 3 C -0.190775 0.472063 6.043440 -0.441637 -0.646922 0.707052 4 C 0.139323 -0.105915 -0.441637 8.496027 0.710174 -2.270637 5 C -0.243662 -0.087389 -0.646922 0.710174 8.142785 -0.662669 6 C 0.368990 -0.381025 0.707052 -2.270637 -0.662669 8.139013 7 C 0.019839 -0.011280 0.024084 -0.957289 -1.665739 0.437318 8 C 0.004493 0.019745 0.013720 0.131342 0.037924 -0.068635 9 O -0.004267 -0.000238 0.088335 -0.129048 -0.128237 0.089769 10 H 0.416011 -0.066153 0.006930 0.008132 0.000686 -0.045806 11 H -0.070545 0.439405 -0.070524 0.001409 0.036839 -0.003317 12 H -0.000250 -0.062743 0.437032 -0.091499 0.009860 0.032784 13 H 0.023224 0.011293 -0.052534 0.468488 -0.098944 -0.029516 14 H -0.053088 0.010256 0.025230 -0.004910 -0.066918 0.438886 15 H -0.005167 -0.000580 -0.003877 0.040736 -0.123943 -0.041695 16 H 0.004970 0.000247 -0.015234 -0.017488 0.028818 0.019546 17 H -0.003799 -0.000832 0.011083 0.035036 -0.018517 -0.014539 7 8 9 10 11 12 1 C 0.019839 0.004493 -0.004267 0.416011 -0.070545 -0.000250 2 C -0.011280 0.019745 -0.000238 -0.066153 0.439405 -0.062743 3 C 0.024084 0.013720 0.088335 0.006930 -0.070524 0.437032 4 C -0.957289 0.131342 -0.129048 0.008132 0.001409 -0.091499 5 C -1.665739 0.037924 -0.128237 0.000686 0.036839 0.009860 6 C 0.437318 -0.068635 0.089769 -0.045806 -0.003317 0.032784 7 C 8.106375 -0.602034 0.239756 0.008743 -0.004283 0.006507 8 C -0.602034 6.050702 0.091637 -0.000084 -0.000452 -0.002880 9 O 0.239756 0.091637 8.103425 0.000178 -0.000113 0.000851 10 H 0.008743 -0.000084 0.000178 0.502978 -0.010218 -0.001218 11 H -0.004283 -0.000452 -0.000113 -0.010218 0.505347 -0.009547 12 H 0.006507 -0.002880 0.000851 -0.001218 -0.009547 0.501356 13 H -0.016329 0.008130 0.005570 0.001668 -0.001257 -0.011797 14 H -0.018308 -0.006727 0.000943 -0.012886 -0.000664 0.001648 15 H 0.411719 0.004499 -0.040674 0.000031 -0.000122 -0.000060 16 H 0.011880 0.355983 -0.041864 -0.000069 0.000008 0.000171 17 H -0.008347 0.378094 -0.040054 0.000105 -0.000018 0.000113 13 14 15 16 17 1 C 0.023224 -0.053088 -0.005167 0.004970 -0.003799 2 C 0.011293 0.010256 -0.000580 0.000247 -0.000832 3 C -0.052534 0.025230 -0.003877 -0.015234 0.011083 4 C 0.468488 -0.004910 0.040736 -0.017488 0.035036 5 C -0.098944 -0.066918 -0.123943 0.028818 -0.018517 6 C -0.029516 0.438886 -0.041695 0.019546 -0.014539 7 C -0.016329 -0.018308 0.411719 0.011880 -0.008347 8 C 0.008130 -0.006727 0.004499 0.355983 0.378094 9 O 0.005570 0.000943 -0.040674 -0.041864 -0.040054 10 H 0.001668 -0.012886 0.000031 -0.000069 0.000105 11 H -0.001257 -0.000664 -0.000122 0.000008 -0.000018 12 H -0.011797 0.001648 -0.000060 0.000171 0.000113 13 H 0.488498 -0.001873 0.002638 -0.005130 0.001678 14 H -0.001873 0.505379 0.006988 -0.000008 0.000475 15 H 0.002638 0.006988 0.538532 -0.001469 -0.002121 16 H -0.005130 -0.000008 -0.001469 0.526269 -0.040021 17 H 0.001678 0.000475 -0.002121 -0.040021 0.534297 Mulliken charges: 1 1 C -0.308007 2 C -0.204366 3 C -0.407464 4 C -0.012242 5 C 0.775853 6 C -0.715518 7 C 0.017387 8 C -0.415458 9 O -0.235969 10 H 0.190971 11 H 0.188051 12 H 0.189673 13 H 0.206192 14 H 0.175576 15 H 0.214565 16 H 0.173390 17 H 0.167366 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.117036 2 C -0.016315 3 C -0.217791 4 C 0.193950 5 C 0.775853 6 C -0.539943 7 C 0.231953 8 C -0.074702 9 O -0.235969 Electronic spatial extent (au): = 1226.3333 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7711 Y= 1.3166 Z= 1.8260 Tot= 2.3795 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.1576 YY= -47.7588 ZZ= -57.2134 XY= 3.3463 XZ= 4.9829 YZ= -1.7468 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5523 YY= 3.9511 ZZ= -5.5034 XY= 3.3463 XZ= 4.9829 YZ= -1.7468 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.6353 YYY= 0.6419 ZZZ= 0.3893 XYY= -0.5280 XXY= 8.6439 XXZ= 17.1416 XZZ= 9.5849 YZZ= -0.1856 YYZ= -0.7565 XYZ= -3.4657 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1136.9411 YYYY= -315.7853 ZZZZ= -113.0633 XXXY= 23.5138 XXXZ= 38.1875 YYYX= 1.4339 YYYZ= -2.2909 ZZZX= 2.4989 ZZZY= -1.4739 XXYY= -241.0881 XXZZ= -236.2241 YYZZ= -83.1630 XXYZ= -6.0954 YYXZ= -1.9540 ZZXY= -0.2180 N-N= 4.052885062261D+02 E-N=-1.706489706706D+03 KE= 3.831342188320D+02 AllDun F.D. properties on file 20721 Mask= 2 NFrqRd= 2 NDeriv= 1 ND12= 1 LenFil= 22: Frequencies= 0.077357 0.124831 Property number 2 -- FD Optical Rotation Tensor frequency 1 0.077357: 1 2 3 1 -0.494029D+00 -0.385168D+01 0.210156D+01 2 -0.117924D+02 -0.351827D+01 -0.357757D+01 3 -0.182355D+02 0.619150D+02 0.372867D+01 Property number 2 -- FD Optical Rotation Tensor frequency 2 0.124831: 1 2 3 1 -0.105986D+01 -0.373253D+01 0.215794D+01 2 -0.142777D+02 -0.349742D+01 -0.527747D+01 3 -0.224982D+02 0.743716D+02 0.421709D+01 1|1| IMPERIAL COLLEGE-CHWS-LAP79|SP|RCAM-B3LYP|6-311++G(2df,p)|C8H8O1| EF111|18-Mar-2014|0||# CAM-B3LYP/6-311++g(2df,p) polar(optrot) scrf(cp cm,solvent=chloroform) CPHF=RdFreq||S Styrene OR||0,1|C,0,-2.15766528, -1.01718183,-0.0528872|C,0,-2.58930713,0.31057413,-0.08803456|C,0,-1.6 5217665,1.34591618,-0.02177157|C,0,-0.29158233,1.05581388,0.07247625|C ,0,0.14691961,-0.27465865,0.10086478|C,0,-0.79581896,-1.30825768,0.045 82298|C,0,1.6013764,-0.5989828,0.16937262|C,0,2.58346616,0.0278566,-0. 73806825|O,0,2.48756034,0.43726302,0.63380972|H,0,-2.8803105,-1.826742 06,-0.0962423|H,0,-3.64876105,0.53765196,-0.16026578|H,0,-1.98284502,2 .38036698,-0.03895162|H,0,0.4422204,1.85268562,0.14233385|H,0,-0.46290 829,-2.34257319,0.07966848|H,0,1.83846174,-1.59330065,0.55110445|H,0,2 .22913438,0.7558972,-1.46758179|H,0,3.49325469,-0.50856909,-1.00719324 ||Version=EM64W-G09RevD.01|State=1-A|HF=-384.7678819|RMSD=6.705e-009|D ipole=-0.3033811,-0.5179839,-0.7183975|Quadrupole=1.1541263,2.937546,- 4.0916723,-2.4878709,-3.7046832,-1.2987015|PG=C01 [X(C8H8O1)]||@ THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 1 hours 40 minutes 35.0 seconds. File lengths (MBytes): RWF= 236 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 18 20:09:39 2014.