Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83354/Gau-12224.inp" -scrdir="/home/scan-user-1/run/83354/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 12225. 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: ES64L-G09RevD.01 24-Apr-2013 18-Nov-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5767896.cx1b/rwf ---------------------------------------------------------------------- # 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; ---------------------------------------- Optical rotation for literature compound ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.52077 1.13792 -0.0782 C -3.04819 -0.13999 -0.27801 C -2.20586 -1.25407 -0.21921 C -0.84364 -1.0916 0.03141 C -0.30836 0.18865 0.22583 C -1.15812 1.30079 0.17699 C 1.15142 0.37997 0.46056 C 2.17838 -0.22255 -0.41592 C 3.53375 0.40095 -0.62014 O 1.91047 -0.77068 0.88817 H -3.17027 2.0076 -0.11519 H -4.10902 -0.26779 -0.47187 H -2.61221 -2.25086 -0.36445 H -0.18422 -1.95131 0.09635 H -0.75126 2.29584 0.33887 H 1.42209 1.30647 0.97073 H 1.81102 -0.84703 -1.23336 H 3.80349 1.02738 0.23466 H 3.53614 1.01847 -1.5243 H 4.2988 -0.37376 -0.73661 Using perturbation frequencies: 0.077357 0.124831 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.520770 1.137918 -0.078202 2 6 0 -3.048190 -0.139985 -0.278012 3 6 0 -2.205859 -1.254067 -0.219209 4 6 0 -0.843639 -1.091600 0.031413 5 6 0 -0.308357 0.188648 0.225828 6 6 0 -1.158119 1.300793 0.176988 7 6 0 1.151416 0.379966 0.460562 8 6 0 2.178381 -0.222553 -0.415921 9 6 0 3.533754 0.400952 -0.620144 10 8 0 1.910467 -0.770681 0.888172 11 1 0 -3.170268 2.007598 -0.115189 12 1 0 -4.109020 -0.267791 -0.471870 13 1 0 -2.612209 -2.250855 -0.364446 14 1 0 -0.184223 -1.951311 0.096345 15 1 0 -0.751256 2.295838 0.338868 16 1 0 1.422094 1.306474 0.970727 17 1 0 1.811024 -0.847029 -1.233359 18 1 0 3.803489 1.027384 0.234657 19 1 0 3.536137 1.018474 -1.524301 20 1 0 4.298795 -0.373759 -0.736610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396829 0.000000 3 C 2.416742 1.397912 0.000000 4 C 2.792048 2.421025 1.394579 0.000000 5 C 2.426586 2.805092 2.424871 1.401199 0.000000 6 C 1.395875 2.419759 2.789631 2.417361 1.400481 7 C 3.788101 4.295641 3.795187 2.515933 1.490852 8 C 4.903770 5.229042 4.508245 3.176154 2.600922 9 C 6.123241 6.612991 5.986902 4.670525 3.939868 10 O 4.920619 5.132840 4.289999 2.902090 2.506430 11 H 1.086075 2.157204 3.402846 3.878108 3.408138 12 H 2.157204 1.085945 2.158379 3.405094 3.891036 13 H 3.402070 2.157156 1.086186 2.151375 3.406954 14 H 3.877274 3.409304 2.161651 1.085426 2.147464 15 H 2.155436 3.404362 3.876744 3.402617 2.156197 16 H 4.083484 4.861587 4.597212 3.430250 2.190632 17 H 4.902942 5.002455 4.162875 2.950712 2.773739 18 H 6.332957 6.969296 6.443856 5.111477 4.196526 19 H 6.228290 6.800634 6.311753 5.104419 4.304846 20 H 7.016063 7.364995 6.584312 5.248789 4.740088 6 7 8 9 10 6 C 0.000000 7 C 2.502456 0.000000 8 C 3.715421 1.478482 0.000000 9 C 4.843429 2.616085 1.505823 0.000000 10 O 3.770014 1.443259 1.439750 2.506552 0.000000 11 H 2.152599 4.653776 5.802763 6.912322 5.877026 12 H 3.404305 5.381562 6.287813 7.673408 6.191675 13 H 3.875788 4.665483 5.202539 6.698531 4.920830 14 H 3.395756 2.711354 2.972023 4.457561 2.531522 15 H 1.087133 2.702875 3.936340 4.782427 4.097565 16 H 2.699547 1.091766 2.198337 2.794629 2.135391 17 H 3.926580 2.193164 1.092303 2.213885 2.125232 18 H 4.969470 2.739284 2.150946 1.093553 2.691403 19 H 5.001013 3.167691 2.147593 1.094915 3.415246 20 H 5.780718 3.450698 2.149851 1.095002 2.915746 11 12 13 14 15 11 H 0.000000 12 H 2.487141 0.000000 13 H 4.302090 2.486871 0.000000 14 H 4.963282 4.308264 2.489412 0.000000 15 H 2.478078 4.301636 4.962884 4.291692 0.000000 16 H 4.770805 5.928964 5.541920 3.736036 2.470129 17 H 5.849143 5.996858 4.721306 2.639803 4.349114 18 H 7.050993 8.048879 7.229589 4.979317 4.729222 19 H 6.923860 7.823715 7.059457 5.028637 4.846111 20 H 7.864091 8.412649 7.171051 4.824928 5.812608 16 17 18 19 20 16 H 0.000000 17 H 3.105936 0.000000 18 H 2.508133 3.104579 0.000000 19 H 3.282878 2.557492 1.779182 0.000000 20 H 3.743473 2.580649 1.775356 1.772122 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 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 2.520770 1.137918 0.078202 2 6 0 3.048190 -0.139985 0.278012 3 6 0 2.205859 -1.254067 0.219209 4 6 0 0.843639 -1.091600 -0.031413 5 6 0 0.308357 0.188648 -0.225828 6 6 0 1.158119 1.300793 -0.176988 7 6 0 -1.151416 0.379966 -0.460562 8 6 0 -2.178381 -0.222553 0.415921 9 6 0 -3.533754 0.400952 0.620144 10 8 0 -1.910467 -0.770681 -0.888172 11 1 0 3.170268 2.007598 0.115189 12 1 0 4.109020 -0.267791 0.471870 13 1 0 2.612209 -2.250855 0.364446 14 1 0 0.184223 -1.951311 -0.096345 15 1 0 0.751256 2.295838 -0.338868 16 1 0 -1.422094 1.306474 -0.970727 17 1 0 -1.811024 -0.847029 1.233359 18 1 0 -3.803489 1.027384 -0.234657 19 1 0 -3.536137 1.018474 1.524301 20 1 0 -4.298795 -0.373759 0.736610 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6976270 0.7555085 0.6781154 Standard basis: 6-311++G(2df,p) (5D, 7F) There are 460 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 610 primitive gaussians, 460 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.1036023332 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 20. 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 2.520770 1.137918 0.078202 2 C 2 1.9255 1.100 3.048190 -0.139985 0.278012 3 C 3 1.9255 1.100 2.205859 -1.254067 0.219209 4 C 4 1.9255 1.100 0.843639 -1.091600 -0.031413 5 C 5 1.9255 1.100 0.308357 0.188648 -0.225828 6 C 6 1.9255 1.100 1.158119 1.300793 -0.176988 7 C 7 1.9255 1.100 -1.151416 0.379966 -0.460562 8 C 8 1.9255 1.100 -2.178381 -0.222553 0.415921 9 C 9 1.9255 1.100 -3.533754 0.400952 0.620144 10 O 10 1.7500 1.100 -1.910467 -0.770681 -0.888172 11 H 11 1.4430 1.100 3.170268 2.007598 0.115189 12 H 12 1.4430 1.100 4.109020 -0.267791 0.471870 13 H 13 1.4430 1.100 2.612209 -2.250855 0.364446 14 H 14 1.4430 1.100 0.184223 -1.951311 -0.096345 15 H 15 1.4430 1.100 0.751256 2.295838 -0.338868 16 H 16 1.4430 1.100 -1.422094 1.306474 -0.970727 17 H 17 1.4430 1.100 -1.811024 -0.847029 1.233359 18 H 18 1.4430 1.100 -3.803489 1.027384 -0.234657 19 H 19 1.4430 1.100 -3.536137 1.018474 1.524301 20 H 20 1.4430 1.100 -4.298795 -0.373759 0.736610 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 2.81D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 8.07D-07 NBFU= 409 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= 8009868. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 598. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 1310 864. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1596. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1256 558. Error on total polarization charges = 0.01275 SCF Done: E(RCAM-B3LYP) = -424.077149667 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 409 NBasis= 410 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 409 NOA= 36 NOB= 36 NVA= 373 NVB= 373 **** Warning!!: The largest alpha MO coefficient is 0.14985564D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 4.7113, EpsInf= 2.0906) Inv3: Mode=1 IEnd= 8009868. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 598. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 1310 864. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1596. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1256 558. 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=6.99D-02 Max=1.74D+00 NDo= 6 AX will form 6 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 6 RMS=9.41D-03 Max=4.56D-01 NDo= 6 LinEq1: Iter= 2 NonCon= 6 RMS=9.61D-03 Max=8.09D-01 NDo= 6 LinEq1: Iter= 3 NonCon= 6 RMS=2.88D-03 Max=1.16D-01 NDo= 6 LinEq1: Iter= 4 NonCon= 6 RMS=1.47D-03 Max=6.57D-02 NDo= 6 LinEq1: Iter= 5 NonCon= 6 RMS=1.08D-03 Max=4.76D-02 NDo= 6 LinEq1: Iter= 6 NonCon= 6 RMS=4.52D-04 Max=2.59D-02 NDo= 6 LinEq1: Iter= 7 NonCon= 6 RMS=2.89D-04 Max=1.38D-02 NDo= 6 LinEq1: Iter= 8 NonCon= 6 RMS=1.21D-04 Max=8.86D-03 NDo= 6 LinEq1: Iter= 9 NonCon= 6 RMS=4.84D-05 Max=2.51D-03 NDo= 6 LinEq1: Iter= 10 NonCon= 6 RMS=2.39D-05 Max=1.23D-03 NDo= 6 LinEq1: Iter= 11 NonCon= 6 RMS=1.08D-05 Max=6.31D-04 NDo= 6 LinEq1: Iter= 12 NonCon= 6 RMS=5.13D-06 Max=2.85D-04 NDo= 6 LinEq1: Iter= 13 NonCon= 6 RMS=3.18D-06 Max=2.60D-04 NDo= 6 LinEq1: Iter= 14 NonCon= 6 RMS=1.64D-06 Max=9.92D-05 NDo= 6 LinEq1: Iter= 15 NonCon= 6 RMS=9.03D-07 Max=4.47D-05 NDo= 6 LinEq1: Iter= 16 NonCon= 6 RMS=3.65D-07 Max=2.40D-05 NDo= 6 LinEq1: Iter= 17 NonCon= 6 RMS=1.36D-07 Max=4.30D-06 NDo= 6 LinEq1: Iter= 18 NonCon= 5 RMS=6.66D-08 Max=2.61D-06 NDo= 6 LinEq1: Iter= 19 NonCon= 4 RMS=2.25D-08 Max=9.49D-07 NDo= 5 LinEq1: Iter= 20 NonCon= 2 RMS=1.05D-08 Max=4.27D-07 NDo= 4 LinEq1: Iter= 21 NonCon= 2 RMS=4.67D-09 Max=1.76D-07 NDo= 2 LinEq1: Iter= 22 NonCon= 0 RMS=1.60D-09 Max=5.35D-08 NDo= 2 Linear equations converged to 1.000D-08 1.000D-07 after 22 iterations. Dipole-magnetic dipole polarizability for W= 0.077357: 1 2 3 1 -0.323604D+01 0.779932D+01 -0.401540D+01 2 0.231399D+02 -0.410560D+01 -0.747024D+01 3 0.146649D+02 -0.678072D+02 0.685504D+01 w= 0.077357 a.u., Optical Rotation Beta= 0.1622 au. Molar Mass = 134.1774 grams/mole, [Alpha] ( 5890.0 A) = 46.77 deg. Dipole-magnetic dipole polarizability for W= 0.124831: 1 2 3 1 -0.335371D+01 0.830270D+01 -0.421497D+01 2 0.281718D+02 -0.531186D+01 -0.567974D+01 3 0.183592D+02 -0.830265D+02 0.811547D+01 w= 0.124831 a.u., Optical Rotation Beta= 0.1834 au. Molar Mass = 134.1774 grams/mole, [Alpha] ( 3650.0 A) = 137.69 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 -0.323604D+01 0.779932D+01 -0.401540D+01 2 0.231399D+02 -0.410560D+01 -0.747024D+01 3 0.146649D+02 -0.678072D+02 0.685504D+01 Property number 2 -- FD Optical Rotation Tensor frequency 2 0.124831: 1 2 3 1 -0.335371D+01 0.830270D+01 -0.421497D+01 2 0.281718D+02 -0.531186D+01 -0.567974D+01 3 0.183592D+02 -0.830265D+02 0.811547D+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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.21519 -10.30745 -10.30647 -10.26400 -10.25438 Alpha occ. eigenvalues -- -10.25363 -10.25334 -10.25192 -10.25139 -10.24170 Alpha occ. eigenvalues -- -1.16019 -0.94805 -0.85208 -0.83408 -0.83125 Alpha occ. eigenvalues -- -0.74896 -0.69262 -0.68413 -0.65899 -0.60680 Alpha occ. eigenvalues -- -0.56090 -0.55210 -0.52434 -0.51476 -0.49638 Alpha occ. eigenvalues -- -0.49295 -0.47944 -0.45572 -0.44768 -0.44001 Alpha occ. eigenvalues -- -0.41662 -0.41069 -0.38469 -0.35284 -0.31764 Alpha occ. eigenvalues -- -0.30311 Alpha virt. eigenvalues -- 0.01635 0.01715 0.02204 0.02542 0.02974 Alpha virt. eigenvalues -- 0.04145 0.04351 0.04746 0.06122 0.06806 Alpha virt. eigenvalues -- 0.07203 0.07898 0.08911 0.09379 0.10126 Alpha virt. eigenvalues -- 0.10358 0.11758 0.12055 0.13309 0.13539 Alpha virt. eigenvalues -- 0.14064 0.14152 0.14414 0.14580 0.15096 Alpha virt. eigenvalues -- 0.15551 0.15726 0.15842 0.16605 0.16979 Alpha virt. eigenvalues -- 0.17179 0.17393 0.18441 0.19089 0.19441 Alpha virt. eigenvalues -- 0.20180 0.20551 0.21069 0.21454 0.21825 Alpha virt. eigenvalues -- 0.22238 0.22718 0.23830 0.24228 0.24930 Alpha virt. eigenvalues -- 0.25382 0.26153 0.26877 0.27272 0.28462 Alpha virt. eigenvalues -- 0.28804 0.29776 0.30151 0.31230 0.31657 Alpha virt. eigenvalues -- 0.32446 0.32803 0.33191 0.33650 0.33896 Alpha virt. eigenvalues -- 0.35626 0.37054 0.37444 0.38719 0.39653 Alpha virt. eigenvalues -- 0.39869 0.41187 0.41670 0.43184 0.44877 Alpha virt. eigenvalues -- 0.47969 0.50118 0.51507 0.53102 0.53497 Alpha virt. eigenvalues -- 0.55017 0.55259 0.56784 0.57154 0.58408 Alpha virt. eigenvalues -- 0.58548 0.58998 0.59369 0.60684 0.61761 Alpha virt. eigenvalues -- 0.61860 0.63225 0.64424 0.66210 0.67273 Alpha virt. eigenvalues -- 0.67627 0.67848 0.68497 0.69127 0.69782 Alpha virt. eigenvalues -- 0.70290 0.70915 0.71081 0.72819 0.73298 Alpha virt. eigenvalues -- 0.75462 0.76039 0.76913 0.77659 0.78929 Alpha virt. eigenvalues -- 0.79432 0.80296 0.81929 0.83498 0.85466 Alpha virt. eigenvalues -- 0.85988 0.86784 0.87736 0.88236 0.88373 Alpha virt. eigenvalues -- 0.89263 0.89972 0.91647 0.92271 0.93241 Alpha virt. eigenvalues -- 0.94188 0.95423 0.98979 1.00267 1.03686 Alpha virt. eigenvalues -- 1.05480 1.06953 1.07555 1.11658 1.13263 Alpha virt. eigenvalues -- 1.14385 1.15725 1.18466 1.21233 1.21639 Alpha virt. eigenvalues -- 1.21947 1.23152 1.25049 1.26355 1.27978 Alpha virt. eigenvalues -- 1.29901 1.31896 1.34694 1.35455 1.37041 Alpha virt. eigenvalues -- 1.37486 1.38660 1.38931 1.41520 1.41880 Alpha virt. eigenvalues -- 1.42789 1.45020 1.48034 1.50269 1.53207 Alpha virt. eigenvalues -- 1.53532 1.54200 1.56094 1.59277 1.60163 Alpha virt. eigenvalues -- 1.61955 1.63172 1.66203 1.68064 1.70194 Alpha virt. eigenvalues -- 1.71811 1.72880 1.78970 1.79977 1.80576 Alpha virt. eigenvalues -- 1.83528 1.86402 1.88209 1.89790 1.95058 Alpha virt. eigenvalues -- 1.97440 1.99853 2.03638 2.05411 2.10731 Alpha virt. eigenvalues -- 2.15426 2.20219 2.21536 2.24897 2.28473 Alpha virt. eigenvalues -- 2.30136 2.31580 2.32614 2.35754 2.38122 Alpha virt. eigenvalues -- 2.38567 2.39680 2.41266 2.41468 2.45621 Alpha virt. eigenvalues -- 2.49372 2.51788 2.53015 2.54301 2.56685 Alpha virt. eigenvalues -- 2.57746 2.58844 2.59230 2.63334 2.63939 Alpha virt. eigenvalues -- 2.64289 2.64840 2.66479 2.68656 2.69360 Alpha virt. eigenvalues -- 2.69947 2.71082 2.76296 2.78019 2.80050 Alpha virt. eigenvalues -- 2.81324 2.82956 2.83556 2.84505 2.85173 Alpha virt. eigenvalues -- 2.87020 2.88000 2.88381 2.90565 2.91837 Alpha virt. eigenvalues -- 2.92231 2.92606 2.92952 2.94994 2.96398 Alpha virt. eigenvalues -- 2.96671 2.98108 2.99147 3.00148 3.01041 Alpha virt. eigenvalues -- 3.03135 3.03597 3.06064 3.07521 3.08779 Alpha virt. eigenvalues -- 3.12483 3.16335 3.18025 3.19708 3.20294 Alpha virt. eigenvalues -- 3.21329 3.23905 3.25331 3.27802 3.28963 Alpha virt. eigenvalues -- 3.30984 3.31662 3.33057 3.34710 3.35902 Alpha virt. eigenvalues -- 3.36902 3.37897 3.38168 3.39672 3.42173 Alpha virt. eigenvalues -- 3.43535 3.43627 3.44499 3.45548 3.46826 Alpha virt. eigenvalues -- 3.48360 3.50000 3.51472 3.53221 3.54297 Alpha virt. eigenvalues -- 3.55858 3.56784 3.57822 3.58885 3.60375 Alpha virt. eigenvalues -- 3.60887 3.61639 3.63197 3.65152 3.68039 Alpha virt. eigenvalues -- 3.69211 3.69495 3.70944 3.73085 3.74000 Alpha virt. eigenvalues -- 3.75199 3.76845 3.78696 3.80055 3.81716 Alpha virt. eigenvalues -- 3.84497 3.85719 3.86970 3.90404 3.91993 Alpha virt. eigenvalues -- 3.93145 3.95657 3.97229 3.98175 3.99614 Alpha virt. eigenvalues -- 4.00834 4.02008 4.07468 4.11639 4.12914 Alpha virt. eigenvalues -- 4.15857 4.19039 4.23010 4.25367 4.29258 Alpha virt. eigenvalues -- 4.32364 4.34567 4.36283 4.37446 4.40751 Alpha virt. eigenvalues -- 4.43703 4.47020 4.49794 4.51222 4.52783 Alpha virt. eigenvalues -- 4.54486 4.56075 4.57756 4.58806 4.60534 Alpha virt. eigenvalues -- 4.62804 4.68070 4.74251 4.76923 4.78281 Alpha virt. eigenvalues -- 4.79333 4.83488 4.87902 4.97319 5.00128 Alpha virt. eigenvalues -- 5.05253 5.08506 5.19216 5.19503 5.27076 Alpha virt. eigenvalues -- 5.28688 5.29745 5.34802 5.37619 5.38136 Alpha virt. eigenvalues -- 5.40951 5.45256 5.52333 5.53372 5.60485 Alpha virt. eigenvalues -- 5.68069 5.76208 5.85429 5.90523 6.00937 Alpha virt. eigenvalues -- 6.44922 6.48005 6.58762 7.14250 7.23912 Alpha virt. eigenvalues -- 7.39391 7.69264 7.79585 23.96761 24.39528 Alpha virt. eigenvalues -- 24.44008 24.44822 24.48937 24.56393 24.70231 Alpha virt. eigenvalues -- 24.72971 25.06351 50.13824 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.344372 0.500365 -0.132680 0.146375 -0.254090 0.387326 2 C 0.500365 5.536277 0.287420 0.087713 0.099108 -0.461516 3 C -0.132680 0.287420 6.495459 -1.216018 -0.930259 0.949037 4 C 0.146375 0.087713 -1.216018 9.205851 0.908427 -2.419594 5 C -0.254090 0.099108 -0.930259 0.908427 9.294662 -0.806814 6 C 0.387326 -0.461516 0.949037 -2.419594 -0.806814 8.123631 7 C -0.015069 -0.205517 0.699946 -0.950064 -3.466235 0.376098 8 C 0.002335 0.053046 -0.114025 -0.129021 0.612002 0.207859 9 C 0.000527 -0.003202 -0.007730 0.041739 0.152614 -0.058576 10 O 0.000505 -0.006551 0.078715 -0.165433 -0.096864 0.089425 11 H 0.419271 -0.076882 0.012639 0.001228 -0.003028 -0.044817 12 H -0.072045 0.445374 -0.076712 0.008482 0.042463 -0.009371 13 H 0.004538 -0.069458 0.449385 -0.103950 0.002108 0.031393 14 H 0.024513 0.008301 -0.080078 0.479340 -0.081222 -0.030597 15 H -0.045854 0.008801 0.023406 -0.007504 -0.071751 0.436007 16 H -0.003241 -0.000875 -0.009076 0.024115 -0.105776 -0.033286 17 H 0.001912 0.002199 -0.004809 -0.012333 -0.023990 0.020405 18 H -0.001451 -0.000388 0.003810 0.002048 -0.003641 0.002542 19 H 0.000583 0.000468 -0.001894 0.001026 0.015310 -0.001370 20 H 0.000187 -0.000083 0.001041 0.000248 -0.014390 0.000268 7 8 9 10 11 12 1 C -0.015069 0.002335 0.000527 0.000505 0.419271 -0.072045 2 C -0.205517 0.053046 -0.003202 -0.006551 -0.076882 0.445374 3 C 0.699946 -0.114025 -0.007730 0.078715 0.012639 -0.076712 4 C -0.950064 -0.129021 0.041739 -0.165433 0.001228 0.008482 5 C -3.466235 0.612002 0.152614 -0.096864 -0.003028 0.042463 6 C 0.376098 0.207859 -0.058576 0.089425 -0.044817 -0.009371 7 C 11.312160 -2.240145 -0.130324 0.192552 0.019998 -0.008695 8 C -2.240145 7.238121 -0.075169 0.194518 -0.000750 -0.000060 9 C -0.130324 -0.075169 5.768771 -0.083746 0.000344 -0.000088 10 O 0.192552 0.194518 -0.083746 8.117722 0.000181 -0.000198 11 H 0.019998 -0.000750 0.000344 0.000181 0.504023 -0.011194 12 H -0.008695 -0.000060 -0.000088 -0.000198 -0.011194 0.504787 13 H 0.017934 -0.004583 0.000350 0.001504 -0.000918 -0.010215 14 H -0.003041 -0.001430 0.004596 -0.002186 0.001519 -0.001189 15 H -0.005886 -0.011741 0.001289 0.000578 -0.012557 -0.000743 16 H 0.372282 0.023053 0.002230 -0.048142 -0.000031 -0.000154 17 H 0.010951 0.418571 -0.105854 -0.035833 -0.000135 0.000038 18 H -0.010667 -0.054610 0.401057 -0.000674 0.000049 -0.000015 19 H -0.026276 -0.038049 0.418069 0.005635 -0.000025 0.000021 20 H 0.028307 -0.022389 0.376048 -0.005648 -0.000002 -0.000003 13 14 15 16 17 18 1 C 0.004538 0.024513 -0.045854 -0.003241 0.001912 -0.001451 2 C -0.069458 0.008301 0.008801 -0.000875 0.002199 -0.000388 3 C 0.449385 -0.080078 0.023406 -0.009076 -0.004809 0.003810 4 C -0.103950 0.479340 -0.007504 0.024115 -0.012333 0.002048 5 C 0.002108 -0.081222 -0.071751 -0.105776 -0.023990 -0.003641 6 C 0.031393 -0.030597 0.436007 -0.033286 0.020405 0.002542 7 C 0.017934 -0.003041 -0.005886 0.372282 0.010951 -0.010667 8 C -0.004583 -0.001430 -0.011741 0.023053 0.418571 -0.054610 9 C 0.000350 0.004596 0.001289 0.002230 -0.105854 0.401057 10 O 0.001504 -0.002186 0.000578 -0.048142 -0.035833 -0.000674 11 H -0.000918 0.001519 -0.012557 -0.000031 -0.000135 0.000049 12 H -0.010215 -0.001189 -0.000743 -0.000154 0.000038 -0.000015 13 H 0.502633 -0.011574 0.001614 0.000082 -0.000300 0.000011 14 H -0.011574 0.484780 -0.001718 0.001493 -0.002203 0.000284 15 H 0.001614 -0.001718 0.504271 0.008643 -0.000627 0.000148 16 H 0.000082 0.001493 0.008643 0.544824 0.006372 0.004202 17 H -0.000300 -0.002203 -0.000627 0.006372 0.556325 0.004744 18 H 0.000011 0.000284 0.000148 0.004202 0.004744 0.535772 19 H -0.000026 -0.000254 -0.000225 -0.000928 -0.000689 -0.028605 20 H 0.000009 0.000085 0.000047 -0.001311 -0.003461 -0.027009 19 20 1 C 0.000583 0.000187 2 C 0.000468 -0.000083 3 C -0.001894 0.001041 4 C 0.001026 0.000248 5 C 0.015310 -0.014390 6 C -0.001370 0.000268 7 C -0.026276 0.028307 8 C -0.038049 -0.022389 9 C 0.418069 0.376048 10 O 0.005635 -0.005648 11 H -0.000025 -0.000002 12 H 0.000021 -0.000003 13 H -0.000026 0.000009 14 H -0.000254 0.000085 15 H -0.000225 0.000047 16 H -0.000928 -0.001311 17 H -0.000689 -0.003461 18 H -0.028605 -0.027009 19 H 0.526340 -0.030077 20 H -0.030077 0.535433 Mulliken charges: 1 1 C -0.308381 2 C -0.204600 3 C -0.427577 4 C 0.097327 5 C 0.731368 6 C -0.758050 7 C 0.031692 8 C -0.057533 9 C -0.702942 10 O -0.236058 11 H 0.191086 12 H 0.189519 13 H 0.189463 14 H 0.210581 15 H 0.173803 16 H 0.215524 17 H 0.168718 18 H 0.172392 19 H 0.160966 20 H 0.162703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.117295 2 C -0.015081 3 C -0.238114 4 C 0.307908 5 C 0.731368 6 C -0.584246 7 C 0.247216 8 C 0.111185 9 C -0.206881 10 O -0.236058 Electronic spatial extent (au): = 1715.7937 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1229 Y= 1.6500 Z= 1.9022 Tot= 2.5211 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.6665 YY= -55.6115 ZZ= -64.2974 XY= -3.0685 XZ= -3.3443 YZ= -3.4281 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1920 YY= 2.2469 ZZ= -6.4389 XY= -3.0685 XZ= -3.3443 YZ= -3.4281 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5200 YYY= 0.1881 ZZZ= -0.0680 XYY= 4.2059 XXY= 5.5171 XXZ= 15.5514 XZZ= -9.4548 YZZ= 1.6968 YYZ= 0.3928 XYZ= 3.9843 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1708.4289 YYYY= -346.9513 ZZZZ= -158.6840 XXXY= -1.0482 XXXZ= -0.7127 YYYX= 2.0239 YYYZ= -6.5106 ZZZX= -5.8047 ZZZY= 0.4394 XXYY= -347.6297 XXZZ= -355.2564 YYZZ= -93.6880 XXYZ= -13.3105 YYXZ= 1.4847 ZZXY= -5.8879 N-N= 4.851036023332D+02 E-N=-1.957124841180D+03 KE= 4.222482839413D+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 -0.323604D+01 -0.779932D+01 -0.401540D+01 2 -0.231399D+02 -0.410560D+01 0.747024D+01 3 0.146649D+02 0.678072D+02 0.685504D+01 Property number 2 -- FD Optical Rotation Tensor frequency 2 0.124831: 1 2 3 1 -0.335371D+01 -0.830270D+01 -0.421497D+01 2 -0.281718D+02 -0.531186D+01 0.567974D+01 3 0.183592D+02 0.830265D+02 0.811547D+01 1\1\GINC-CX1-29-9-4\SP\RCAM-B3LYP\6-311++G(2df,p)\C9H10O1\SCAN-USER-1\ 18-Nov-2013\0\\# CAM-B3LYP/6-311++g(2df,p) polar(optrot) scrf(cpcm,sol vent=chloroform) CPHF=RdFreq\\Optical rotation for literature compound \\0,1\C,0,-2.52077,1.137918,-0.078202\C,0,-3.04819,-0.139985,-0.278012 \C,0,-2.205859,-1.254067,-0.219209\C,0,-0.843639,-1.0916,0.031413\C,0, -0.308357,0.188648,0.225828\C,0,-1.158119,1.300793,0.176988\C,0,1.1514 16,0.379966,0.460562\C,0,2.178381,-0.222553,-0.415921\C,0,3.533754,0.4 00952,-0.620144\O,0,1.910467,-0.770681,0.888172\H,0,-3.170268,2.007598 ,-0.115189\H,0,-4.10902,-0.267791,-0.47187\H,0,-2.612209,-2.250855,-0. 364446\H,0,-0.184223,-1.951311,0.096345\H,0,-0.751256,2.295838,0.33886 8\H,0,1.422094,1.306474,0.970727\H,0,1.811024,-0.847029,-1.233359\H,0, 3.803489,1.027384,0.234657\H,0,3.536137,1.018474,-1.524301\H,0,4.29879 5,-0.373759,-0.73661\\Version=ES64L-G09RevD.01\State=1-A\HF=-424.07714 97\RMSD=7.954e-09\Dipole=-0.0483594,0.6491569,-0.7483943\Quadrupole=3. 1166234,1.6705504,-4.7871738,2.2813367,-2.4864021,2.5487093\PG=C01 [X( C9H10O1)]\\@ Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman Job cpu time: 0 days 4 hours 30 minutes 32.5 seconds. File lengths (MBytes): RWF= 303 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 19:41:11 2013.