Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /tmp/pbs.2409203.cx1/Gau-29849.inp -scrdir=/tmp/pbs.2409203.cx1/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 29850. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: EM64L-G03RevE.01 11-Sep-2007 13-Mar-2009 ****************************************** %chk=/work/alasoro/13march/aurelie_guess+freq_ts1_dftuccpvdz_tschk1 %mem=1200mb %nproc=1 Will use up to 1 processors via shared memory. -------------------------------------------- #p guess=read freq geom=check ub3lyp/cc-pvdz -------------------------------------------- 1/10=4,29=2,30=1,38=1/1,3; 2/40=1/2; 3/5=16,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=1,7=2/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Fri Mar 13 14:43:54 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l101.exe) ------------------------------------------------ stable et reopt wavefunction ts1 checked article ------------------------------------------------ Z-Matrix taken from the checkpoint file: /work/alasoro/13march/aurelie_guess+freq_ts1_dftuccpvdz_tschk1.chk Charge = 0 Multiplicity = 1 C C,1,B1 C,1,B2,2,A1 H,1,B3,3,A2,2,D1,0 H,1,B4,3,A3,2,D2,0 H,2,B5,1,A4,3,D3,0 H,2,B6,1,A5,3,D4,0 H,3,B7,1,A6,2,D5,0 H,3,B8,1,A7,2,D6,0 Variables: B1=1.49 B2=1.49 B3=1.116 B4=1.116 B5=1.092 B6=1.093 B7=1.093 B8=1.092 A1=117.02 A2=109.18 A3=109.19 A4=120.08 A5=121.51 A6=121.51 A7=120.09 D1=-124.62410729 D2=124.58528365 D3=0.69 D4=-179.67 D5=-179.51 D6=0.61 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 IAtWgt= 12 12 12 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 1 1 1 1 1 1 AtZEff= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Leave Link 101 at Fri Mar 13 14:43:55 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.49 calculate D2E/DX2 analytically ! ! B2 1.49 calculate D2E/DX2 analytically ! ! B3 1.116 calculate D2E/DX2 analytically ! ! B4 1.116 calculate D2E/DX2 analytically ! ! B5 1.092 calculate D2E/DX2 analytically ! ! B6 1.093 calculate D2E/DX2 analytically ! ! B7 1.093 calculate D2E/DX2 analytically ! ! B8 1.092 calculate D2E/DX2 analytically ! ! A1 117.02 calculate D2E/DX2 analytically ! ! A2 109.18 calculate D2E/DX2 analytically ! ! A3 109.19 calculate D2E/DX2 analytically ! ! A4 120.08 calculate D2E/DX2 analytically ! ! A5 121.51 calculate D2E/DX2 analytically ! ! A6 121.51 calculate D2E/DX2 analytically ! ! A7 120.09 calculate D2E/DX2 analytically ! ! D1 -124.6241 calculate D2E/DX2 analytically ! ! D2 124.5853 calculate D2E/DX2 analytically ! ! D3 0.69 calculate D2E/DX2 analytically ! ! D4 -179.67 calculate D2E/DX2 analytically ! ! D5 -179.51 calculate D2E/DX2 analytically ! ! D6 0.61 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 13 14:43:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.490000 3 6 0 1.327364 0.000000 -0.676909 4 1 0 -0.598709 -0.867377 -0.366962 5 1 0 -0.598589 0.867730 -0.366322 6 1 0 0.944868 0.011379 2.037320 7 1 0 -0.931821 -0.005367 2.061254 8 1 0 1.412945 0.007969 -1.766524 9 1 0 2.244308 -0.010059 -0.083970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490000 0.000000 3 C 1.490000 2.541139 0.000000 4 H 1.116000 2.135206 2.134986 0.000000 5 H 1.116000 2.134759 2.135114 1.735106 0.000000 6 H 2.245791 1.092000 2.741071 2.989216 2.982129 7 H 2.262097 1.093000 3.549856 2.598125 2.601243 8 H 2.262097 3.549849 1.093000 2.602260 2.597311 9 H 2.245900 2.741241 1.092000 2.982922 2.988695 6 7 8 9 6 H 0.000000 7 H 1.876916 0.000000 8 H 3.832537 4.488874 0.000000 9 H 2.487745 3.832727 1.876826 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 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 0.000012 -0.509986 -0.000101 2 6 0 1.270567 0.268339 -0.000102 3 6 0 -1.270572 0.268291 -0.000335 4 1 0 -0.000079 -1.212337 -0.867372 5 1 0 0.000244 -1.211640 0.867734 6 1 0 1.243711 1.359951 0.011111 7 1 0 2.244439 -0.227842 -0.005305 8 1 0 -2.244416 -0.227909 0.007619 9 1 0 -1.243940 1.359918 -0.010556 --------------------------------------------------------------------- Rotational constants (GHZ): 38.4057548 9.4403549 7.9389662 Leave Link 202 at Fri Mar 13 14:43:57 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 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. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0702167542 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Mar 13 14:43:58 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Fri Mar 13 14:44:00 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 13 14:44:01 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the checkpoint file: /work/alasoro/13march/aurelie_guess+freq_ts1_dftuccpvdz_tschk1.chk Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (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) Beta Orbitals: Occupied (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) The electronic state of the initial guess is 1-A. of initial guess= 0.9850 Leave Link 401 at Fri Mar 13 14:44:02 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -117.803005592921 DIIS: error= 5.93D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803005592921 IErMin= 1 ErrMin= 5.93D-09 ErrMax= 5.93D-09 EMaxC= 1.00D-01 BMatC= 5.73D-15 BMatP= 5.73D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.04D-09 MaxDP=2.52D-08 OVMax= 3.19D-08 SCF Done: E(UB+HF-LYP) = -117.803005593 A.U. after 1 cycles Convg = 0.1041D-08 -V/T = 2.0085 S**2 = 0.9850 KE= 1.168051768496D+02 PE=-4.102668874009D+02 EE= 1.065884882041D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9850, after 0.0525 Leave Link 502 at Fri Mar 13 14:44:06 2009, MaxMem= 157286400 cpu: 2.6 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Leave Link 801 at Fri Mar 13 14:44:07 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Leave Link 1101 at Fri Mar 13 14:44:08 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 13 14:44:09 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 157286326. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri Mar 13 14:45:14 2009, MaxMem= 157286400 cpu: 63.0 (Enter /apps/gaussian/g03_e01/g03/l1002.exe) Minotr: UHF wavefunction. DoAtom=TTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 157286317 using IRadAn= 2. Store integrals in memory, NReq= 8946113. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 26 vectors were produced by pass 5. 10 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.83D-15 Conv= 1.00D-12. Inverted reduced A of dimension 173 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 32.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Mar 13 14:46:09 2009, MaxMem= 157286400 cpu: 54.0 (Enter /apps/gaussian/g03_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (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) Beta Orbitals: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.20008 -10.19083 -10.17697 -0.77975 -0.65014 Alpha occ. eigenvalues -- -0.56836 -0.45289 -0.41859 -0.41437 -0.36639 Alpha occ. eigenvalues -- -0.35502 -0.20186 Alpha virt. eigenvalues -- -0.04631 0.07225 0.09397 0.11060 0.13108 Alpha virt. eigenvalues -- 0.13672 0.16198 0.22555 0.30070 0.40567 Alpha virt. eigenvalues -- 0.42620 0.48476 0.48529 0.50731 0.53808 Alpha virt. eigenvalues -- 0.56208 0.56947 0.63876 0.64406 0.66238 Alpha virt. eigenvalues -- 0.66254 0.67902 0.70147 0.85655 0.86853 Alpha virt. eigenvalues -- 0.91297 0.94717 0.97151 1.01599 1.26567 Alpha virt. eigenvalues -- 1.31054 1.35778 1.38802 1.41492 1.45501 Alpha virt. eigenvalues -- 1.46465 1.48839 1.57677 1.58157 1.65101 Alpha virt. eigenvalues -- 1.66473 1.69581 1.72877 1.77361 1.78245 Alpha virt. eigenvalues -- 1.86944 1.87066 1.97728 2.02797 2.06508 Alpha virt. eigenvalues -- 2.15634 2.16825 2.21135 2.24287 2.38531 Alpha virt. eigenvalues -- 2.49939 2.51412 2.57081 2.57620 2.81359 Beta occ. eigenvalues -- -10.20008 -10.19083 -10.17697 -0.77975 -0.65014 Beta occ. eigenvalues -- -0.56836 -0.45289 -0.41859 -0.41438 -0.36639 Beta occ. eigenvalues -- -0.35502 -0.20187 Beta virt. eigenvalues -- -0.04631 0.07225 0.09397 0.11060 0.13108 Beta virt. eigenvalues -- 0.13672 0.16198 0.22555 0.30070 0.40568 Beta virt. eigenvalues -- 0.42620 0.48475 0.48529 0.50732 0.53808 Beta virt. eigenvalues -- 0.56208 0.56947 0.63876 0.64405 0.66239 Beta virt. eigenvalues -- 0.66252 0.67902 0.70147 0.85655 0.86854 Beta virt. eigenvalues -- 0.91298 0.94718 0.97150 1.01599 1.26567 Beta virt. eigenvalues -- 1.31055 1.35775 1.38804 1.41490 1.45503 Beta virt. eigenvalues -- 1.46466 1.48839 1.57677 1.58157 1.65102 Beta virt. eigenvalues -- 1.66473 1.69581 1.72877 1.77360 1.78246 Beta virt. eigenvalues -- 1.86943 1.87067 1.97729 2.02797 2.06509 Beta virt. eigenvalues -- 2.15635 2.16824 2.21136 2.24286 2.38531 Beta virt. eigenvalues -- 2.49939 2.51412 2.57075 2.57626 2.81359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.504648 0.444054 0.444051 0.367479 0.367451 -0.033869 2 C 0.444054 4.978329 -0.050416 -0.035136 -0.035673 0.394842 3 C 0.444051 -0.050416 4.978321 -0.035670 -0.035131 -0.010401 4 H 0.367479 -0.035136 -0.035670 0.699669 -0.039076 0.005352 5 H 0.367451 -0.035673 -0.035131 -0.039076 0.699776 0.005164 6 H -0.033869 0.394842 -0.010401 0.005352 0.005164 0.652593 7 H -0.012861 0.377353 0.005167 -0.003379 -0.003188 -0.044361 8 H -0.012860 0.005167 0.377355 -0.003164 -0.003403 0.000373 9 H -0.033866 -0.010399 0.394850 0.005168 0.005345 0.005282 7 8 9 1 C -0.012861 -0.012860 -0.033866 2 C 0.377353 0.005167 -0.010399 3 C 0.005167 0.377355 0.394850 4 H -0.003379 -0.003164 0.005168 5 H -0.003188 -0.003403 0.005345 6 H -0.044361 0.000373 0.005282 7 H 0.659815 -0.000382 0.000373 8 H -0.000382 0.659819 -0.044366 9 H 0.000373 -0.044366 0.652584 Mulliken atomic charges: 1 1 C -0.034227 2 C -0.068119 3 C -0.068126 4 H 0.038758 5 H 0.038734 6 H 0.025025 7 H 0.021463 8 H 0.021462 9 H 0.025030 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.043265 2 C -0.021631 3 C -0.021634 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000010 -0.039583 0.039575 -0.000061 0.000065 -0.000348 2 C -0.039583 1.122455 0.000001 -0.025333 -0.026202 0.006660 3 C 0.039575 0.000001 -1.122445 0.026158 0.025371 0.000705 4 H -0.000061 -0.025333 0.026158 -0.001645 0.000001 -0.000160 5 H 0.000065 -0.026202 0.025371 0.000001 0.001641 -0.000113 6 H -0.000348 0.006660 0.000705 -0.000160 -0.000113 -0.050180 7 H -0.001903 0.008274 -0.000171 0.000059 0.000079 0.003348 8 H 0.001903 0.000170 -0.008274 -0.000088 -0.000050 -0.000037 9 H 0.000348 -0.000705 -0.006660 0.000107 0.000166 0.000000 7 8 9 1 C -0.001903 0.001903 0.000348 2 C 0.008274 0.000170 -0.000705 3 C -0.000171 -0.008274 -0.006660 4 H 0.000059 -0.000088 0.000107 5 H 0.000079 -0.000050 0.000166 6 H 0.003348 -0.000037 0.000000 7 H -0.049125 0.000000 0.000037 8 H 0.000000 0.049125 -0.003348 9 H 0.000037 -0.003348 0.050181 Mulliken atomic spin densities: 1 1 C 0.000006 2 C 1.045737 3 C -1.045739 4 H -0.000962 5 H 0.000958 6 H -0.040124 7 H -0.039402 8 H 0.039401 9 H 0.040125 Sum of Mulliken spin densities= 0.00000 APT atomic charges: 1 1 C 0.056067 2 C -0.025106 3 C -0.025103 4 H -0.030372 5 H -0.030441 6 H 0.016250 7 H 0.011234 8 H 0.011218 9 H 0.016253 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004746 2 C 0.002377 3 C 0.002368 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 199.7184 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3910 Z= 0.0026 Tot= 0.3910 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.2173 YY= -19.1119 ZZ= -21.7435 XY= -0.0006 XZ= -0.0030 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1402 YY= 1.2457 ZZ= -1.3859 XY= -0.0006 XZ= -0.0030 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8422 ZZZ= 0.0040 XYY= -0.0003 XXY= -1.6811 XXZ= 0.0126 XZZ= 0.0000 YZZ= -1.4401 YYZ= 0.0011 XYZ= 0.0339 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -176.9191 YYYY= -61.5641 ZZZZ= -30.4539 XXXY= -0.0022 XXXZ= -0.0888 YYYX= -0.0014 YYYZ= 0.0039 ZZZX= 0.0024 ZZZY= 0.0010 XXYY= -41.1812 XXZZ= -40.2097 YYZZ= -15.6061 XXYZ= -0.0004 YYXZ= 0.0364 ZZXY= -0.0003 N-N= 6.907021675424D+01 E-N=-4.102668874909D+02 KE= 1.168051768496D+02 Exact polarizability: 40.587 -0.001 34.524 -0.036 -0.001 21.858 Approx polarizability: 47.786 -0.001 45.664 -0.056 -0.003 30.297 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00233 0.00083 0.00078 2 C(13) 0.12421 69.81888 24.91311 23.28907 3 C(13) -0.12421 -69.81610 -24.91212 -23.28814 4 H(1) -0.00044 -0.98388 -0.35107 -0.32819 5 H(1) 0.00044 0.98237 0.35053 0.32768 6 H(1) -0.01304 -29.14143 -10.39839 -9.72053 7 H(1) -0.01267 -28.32100 -10.10564 -9.44687 8 H(1) 0.01267 28.32044 10.10544 9.44668 9 H(1) 0.01304 29.14229 10.39869 9.72082 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000004 -0.000003 0.000007 2 Atom -0.553723 -0.531415 1.085138 3 Atom 0.553707 0.531411 -1.085118 4 Atom -0.000074 0.000068 0.000006 5 Atom 0.000071 -0.000064 -0.000007 6 Atom -0.080867 0.077424 0.003443 7 Atom 0.036964 -0.037102 0.000139 8 Atom -0.036959 0.037100 -0.000141 9 Atom 0.080868 -0.077429 -0.003440 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.026933 -0.000092 -0.000325 2 Atom -0.003793 0.004681 -0.013614 3 Atom -0.003816 -0.006963 -0.013906 4 Atom 0.022174 0.008201 -0.000018 5 Atom 0.022147 -0.008203 -0.000021 6 Atom -0.011318 0.000156 0.000790 7 Atom -0.059879 -0.000463 -0.000245 8 Atom -0.059881 0.000629 -0.000126 9 Atom -0.011286 -0.000261 0.000703 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0269 -3.615 -1.290 -1.206 -0.7071 0.7071 0.0061 1 C(13) Bbb 0.0000 0.001 0.000 0.000 0.0121 0.0034 0.9999 Bcc 0.0269 3.614 1.290 1.206 0.7070 0.7071 -0.0109 Baa -0.5544 -74.389 -26.544 -24.813 0.9867 0.1623 -0.0015 2 C(13) Bbb -0.5309 -71.243 -25.421 -23.764 -0.1623 0.9867 0.0088 Bcc 1.0853 145.632 51.965 48.578 0.0029 -0.0084 1.0000 Baa -1.0853 -145.632 -51.965 -48.578 0.0043 0.0086 1.0000 3 C(13) Bbb 0.5309 71.243 25.421 23.764 0.1624 0.9867 -0.0092 Bcc 0.5544 74.389 26.544 24.814 0.9867 -0.1624 -0.0028 Baa -0.0237 -12.621 -4.503 -4.210 0.7080 -0.6620 -0.2459 4 H(1) Bbb 0.0000 0.014 0.005 0.005 0.0014 -0.3469 0.9379 Bcc 0.0236 12.607 4.499 4.205 0.7062 0.6644 0.2447 Baa -0.0236 -12.594 -4.494 -4.201 0.7062 -0.6642 0.2449 5 H(1) Bbb 0.0000 -0.015 -0.005 -0.005 0.0015 0.3473 0.9377 Bcc 0.0236 12.609 4.499 4.206 0.7080 0.6619 -0.2463 Baa -0.0817 -43.577 -15.549 -14.536 0.9975 0.0710 -0.0025 6 H(1) Bbb 0.0034 1.833 0.654 0.611 0.0032 -0.0102 0.9999 Bcc 0.0782 41.744 14.895 13.924 -0.0709 0.9974 0.0104 Baa -0.0705 -37.603 -13.418 -12.543 0.4868 0.8735 0.0062 7 H(1) Bbb 0.0001 0.075 0.027 0.025 0.0005 -0.0074 1.0000 Bcc 0.0703 37.529 13.391 12.518 0.8735 -0.4868 -0.0041 Baa -0.0703 -37.529 -13.391 -12.518 0.8735 0.4868 -0.0070 8 H(1) Bbb -0.0001 -0.075 -0.027 -0.025 0.0032 0.0085 1.0000 Bcc 0.0705 37.604 13.418 12.543 -0.4869 0.8735 -0.0059 Baa -0.0782 -41.743 -14.895 -13.924 0.0707 0.9975 -0.0091 9 H(1) Bbb -0.0034 -1.833 -0.654 -0.611 0.0043 0.0089 1.0000 Bcc 0.0817 43.575 15.549 14.535 0.9975 -0.0708 -0.0036 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Mar 13 14:46:10 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Mar 13 14:46:12 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 13 14:46:13 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Fri Mar 13 14:47:05 2009, MaxMem= 157286400 cpu: 51.1 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-3.13713615D-06-1.53833306D-01 1.03282089D-03 Polarizability= 4.05866566D+01-7.42641739D-04 3.45241479D+01 -3.63798506D-02-1.45661366D-03 2.18582060D+01 Full mass-weighted force constant matrix: Low frequencies --- -124.6650 -83.7119 -0.0015 -0.0008 -0.0007 22.1872 Low frequencies --- 62.9707 146.4683 371.0091 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.0829883 0.4423612 35.5781902 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -117.3110 145.4974 371.0091 Red. masses -- 1.0091 1.1262 2.0387 Frc consts -- 0.0082 0.0140 0.1653 IR Inten -- 0.0003 20.0393 0.4155 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.19 0.00 2 6 0.00 0.00 0.01 0.00 0.00 -0.07 0.16 -0.07 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 -0.07 -0.16 -0.07 0.00 4 1 0.02 0.00 0.00 0.00 -0.21 0.24 0.00 0.16 0.02 5 1 -0.02 0.00 0.00 0.00 0.22 0.24 0.00 0.16 -0.02 6 1 0.00 -0.01 0.59 0.00 -0.01 0.56 0.52 -0.06 0.00 7 1 0.00 0.00 -0.39 0.00 0.00 -0.28 -0.01 -0.39 0.00 8 1 0.00 0.00 0.39 0.00 0.00 -0.28 0.01 -0.39 0.00 9 1 0.00 -0.01 -0.59 0.00 0.01 0.56 -0.52 -0.06 0.00 4 5 6 A A A Frequencies -- 412.9465 419.0430 783.8872 Red. masses -- 1.2801 1.0960 1.8233 Frc consts -- 0.1286 0.1134 0.6601 IR Inten -- 0.0089 64.8678 1.9866 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.23 2 6 0.00 0.00 0.11 0.00 0.00 0.05 0.00 0.00 -0.10 3 6 0.00 0.00 -0.11 0.00 0.00 0.06 0.00 0.00 -0.10 4 1 0.10 0.00 0.00 0.00 0.09 -0.03 0.01 0.60 -0.29 5 1 -0.10 0.00 0.00 0.00 -0.10 -0.03 0.01 -0.60 -0.29 6 1 0.00 0.00 -0.39 0.00 0.00 -0.22 0.01 0.00 0.12 7 1 0.00 0.00 -0.58 0.00 0.00 -0.65 -0.01 -0.01 0.05 8 1 0.00 0.00 0.56 0.00 0.00 -0.66 -0.01 0.01 0.05 9 1 0.00 0.00 0.39 0.00 0.00 -0.23 0.01 0.00 0.12 7 8 9 A A A Frequencies -- 889.6058 893.9431 1113.5049 Red. masses -- 1.1484 2.5176 1.0528 Frc consts -- 0.5355 1.1854 0.7691 IR Inten -- 0.0209 0.8793 0.0433 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 -0.14 0.00 0.00 -0.02 0.00 2 6 -0.03 0.07 0.00 0.24 0.04 0.00 0.00 0.01 -0.04 3 6 -0.03 -0.07 0.00 -0.24 0.04 0.00 0.00 0.01 0.04 4 1 0.24 -0.01 0.00 0.00 -0.10 -0.01 0.71 -0.01 0.00 5 1 0.24 0.01 0.00 0.00 -0.10 0.02 -0.70 -0.01 0.00 6 1 0.47 0.08 0.00 -0.11 0.04 0.00 0.04 0.01 0.00 7 1 -0.26 -0.38 0.00 0.46 0.44 0.00 -0.01 -0.02 0.02 8 1 -0.26 0.38 0.00 -0.46 0.44 0.00 0.01 -0.02 -0.02 9 1 0.47 -0.08 0.00 0.11 0.04 0.00 -0.04 0.01 0.00 10 11 12 A A A Frequencies -- 1128.0847 1129.1303 1330.7683 Red. masses -- 1.9126 1.9284 1.6493 Frc consts -- 1.4341 1.4486 1.7209 IR Inten -- 0.0776 4.7100 1.3048 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.00 0.00 0.00 0.22 0.00 0.23 0.00 0.00 2 6 -0.11 -0.10 0.00 0.00 -0.13 -0.01 -0.04 0.03 0.00 3 6 -0.11 0.11 0.00 0.00 -0.13 0.01 -0.04 -0.03 0.00 4 1 0.58 0.00 0.00 0.09 0.13 0.06 -0.59 0.00 0.00 5 1 0.59 0.00 0.00 -0.08 0.13 -0.06 -0.59 0.00 0.00 6 1 -0.27 -0.12 0.00 -0.56 -0.15 0.00 -0.06 0.02 0.00 7 1 -0.12 -0.11 0.00 0.18 0.26 0.00 -0.21 -0.27 0.00 8 1 -0.12 0.10 0.00 -0.19 0.26 0.00 -0.21 0.27 0.00 9 1 -0.28 0.13 0.00 0.55 -0.14 0.00 -0.06 -0.02 0.00 13 14 15 A A A Frequencies -- 1385.7548 1427.3371 1448.6637 Red. masses -- 1.0555 1.2786 1.1748 Frc consts -- 1.1942 1.5347 1.4526 IR Inten -- 6.8936 0.0826 0.2643 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 -0.07 0.00 0.00 0.00 0.02 0.00 2 6 0.00 0.02 0.00 0.09 0.04 0.00 -0.07 -0.05 0.00 3 6 0.00 0.02 0.00 0.09 -0.04 0.00 0.07 -0.05 0.00 4 1 0.00 -0.54 0.45 0.08 0.00 0.00 0.00 0.00 0.02 5 1 0.00 -0.54 -0.45 0.08 0.00 0.00 0.00 0.00 -0.02 6 1 0.01 0.01 0.00 -0.52 0.02 0.00 0.48 -0.03 0.00 7 1 -0.02 -0.02 0.00 -0.16 -0.43 0.00 0.20 0.47 0.00 8 1 0.02 -0.02 0.00 -0.16 0.43 0.00 -0.20 0.47 0.00 9 1 -0.01 0.01 0.00 -0.52 -0.02 0.00 -0.48 -0.03 0.00 16 17 18 A A A Frequencies -- 2901.1562 2911.9634 3139.1312 Red. masses -- 1.0923 1.0601 1.0508 Frc consts -- 5.4166 5.2965 6.1009 IR Inten -- 23.4512 23.3632 16.7637 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 0.00 -0.07 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 4 1 0.00 0.46 0.53 0.00 0.42 0.57 0.00 0.00 0.00 5 1 0.00 -0.46 0.54 0.00 0.42 -0.57 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.49 0.00 7 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.46 -0.25 0.00 8 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.45 0.24 0.00 9 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.02 -0.48 0.00 19 20 21 A A A Frequencies -- 3141.1709 3250.8952 3251.5585 Red. masses -- 1.0519 1.1194 1.1184 Frc consts -- 6.1149 6.9701 6.9666 IR Inten -- 4.1400 5.3384 17.4659 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 0.02 0.00 0.04 -0.06 0.00 -0.04 0.06 0.00 3 6 -0.04 0.02 0.00 0.04 0.06 0.00 0.04 0.06 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 6 1 0.02 -0.48 0.00 -0.01 0.50 0.01 0.01 -0.53 -0.01 7 1 -0.45 0.24 0.00 -0.42 0.21 0.00 0.44 -0.22 0.00 8 1 0.46 0.24 0.00 -0.44 -0.22 0.00 -0.42 -0.21 0.00 9 1 -0.02 -0.48 0.00 -0.01 -0.52 0.00 -0.01 -0.51 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 42.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 46.99143 191.17303 227.32698 X 1.00000 -0.00001 -0.00003 Y 0.00001 1.00000 0.00004 Z 0.00003 -0.00004 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.84318 0.45307 0.38101 Rotational constants (GHZ): 38.40575 9.44035 7.93897 1 imaginary frequencies ignored. Zero-point vibrational energy 188262.6 (Joules/Mol) 44.99584 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 209.34 533.80 594.14 602.91 1127.84 (Kelvin) 1279.94 1286.18 1602.08 1623.06 1624.56 1914.68 1993.79 2053.62 2084.30 4174.11 4189.66 4516.50 4519.44 4677.31 4678.26 Zero-point correction= 0.071705 (Hartree/Particle) Thermal correction to Energy= 0.076409 Thermal correction to Enthalpy= 0.077354 Thermal correction to Gibbs Free Energy= 0.046116 Sum of electronic and zero-point Energies= -117.731300 Sum of electronic and thermal Energies= -117.726596 Sum of electronic and thermal Enthalpies= -117.725652 Sum of electronic and thermal Free Energies= -117.756890 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 47.948 15.185 65.746 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.136 Rotational 0.889 2.981 22.239 Vibrational 46.170 9.224 6.371 Vibration 1 0.617 1.908 2.730 Vibration 2 0.743 1.532 1.076 Vibration 3 0.777 1.442 0.916 Vibration 4 0.782 1.429 0.895 Q Log10(Q) Ln(Q) Total Bot 0.614153D-21 -21.211723 -48.841798 Total V=0 0.589416D+12 11.770422 27.102398 Vib (Bot) 0.354262D-32 -32.450675 -74.720440 Vib (Bot) 1 0.139541D+01 0.144702 0.333189 Vib (Bot) 2 0.490375D+00 -0.309472 -0.712585 Vib (Bot) 3 0.427492D+00 -0.369072 -0.849819 Vib (Bot) 4 0.419331D+00 -0.377443 -0.869095 Vib (V=0) 0.339993D+01 0.531470 1.223756 Vib (V=0) 1 0.198229D+01 0.297166 0.684251 Vib (V=0) 2 0.120033D+01 0.079302 0.182600 Vib (V=0) 3 0.115784D+01 0.063647 0.146554 Vib (V=0) 4 0.115256D+01 0.061665 0.141988 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107166D+08 7.030057 16.187304 Rotational 0.161769D+05 4.208894 9.691338 stable et reopt wavefunction ts1 check ed article IR Spectrum 33 33 22 111 1 111 22 11 99 443 3 111 88 7 44 3 1 55 43 10 428 3 221 99 8 11 7 4 21 19 21 976 1 984 40 4 93 1 5 XX XX XX XXX X XX X X X X X XX X XX X X X X X XX X X X X XX X X X X XX X X XX X X XX X X X X X X X X X X X X X X ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003227236 0.000013248 -0.001965792 2 6 0.002542906 0.000013872 -0.000160599 3 6 0.001011709 0.000012777 0.002319775 4 1 -0.000264288 -0.000050762 -0.000123542 5 1 -0.000233068 0.000053283 -0.000195593 6 1 0.000029844 0.000002761 0.001679177 7 1 0.000215006 -0.000023784 -0.001869501 8 1 -0.001574354 -0.000007503 0.001037491 9 1 0.001499482 -0.000013892 -0.000721416 ------------------------------------------------------------------- Cartesian Forces: Max 0.003227236 RMS 0.001217870 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000351( 1) 3 C 1 -0.000363( 2) 2 -0.001822( 9) 4 H 1 0.000222( 3) 3 0.000238( 10) 2 -0.000320( 16) 0 5 H 1 0.000231( 4) 3 0.000096( 11) 2 0.000399( 17) 0 6 H 2 0.000867( 5) 1 0.002968( 12) 3 0.000004( 18) 0 7 H 2 -0.001160( 6) 1 -0.003060( 13) 3 0.000044( 19) 0 8 H 3 -0.001158( 7) 1 -0.003074( 14) 2 -0.000010( 20) 0 9 H 3 0.000868( 8) 1 0.002930( 15) 2 0.000024( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003073983 RMS 0.001454146 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.481121D+00 2 -0.410876D-04 0.419782D+00 3 -0.480192D-02 0.117209D-03 0.485997D+00 4 -0.777059D-01 -0.315434D-03 -0.241259D-02 0.630239D+00 5 -0.460815D-03 -0.381758D-01 -0.125282D-03 0.523025D-02 0.438647D-01 6 0.715226D-02 -0.836009D-04 -0.236736D+00 -0.326709D-02 0.915931D-03 7 -0.201993D+00 0.292959D-03 0.705331D-01 -0.447542D-02 0.645385D-04 8 0.247144D-03 -0.381754D-01 0.431975D-03 -0.150086D-03 0.170762D-02 9 0.609734D-01 0.243293D-03 -0.112449D+00 0.336395D-01 0.121541D-03 10 -0.997760D-01 -0.102408D+00 -0.372043D-01 0.129824D-03 -0.809986D-03 11 -0.976704D-01 -0.175828D+00 -0.600521D-01 0.145434D-02 0.280485D-02 12 -0.369601D-01 -0.626889D-01 -0.620371D-01 -0.171596D-01 -0.190567D-01 13 -0.997724D-01 0.102359D+00 -0.368789D-01 0.152737D-03 0.766934D-03 14 0.978457D-01 -0.175937D+00 0.596958D-01 -0.147546D-02 0.284594D-02 15 -0.371256D-01 0.627287D-01 -0.619179D-01 -0.169710D-01 0.190196D-01 16 0.284849D-02 -0.479633D-04 0.437382D-02 -0.275184D+00 -0.305696D-02 17 0.794983D-04 0.640813D-02 0.727132D-04 -0.324799D-02 -0.623904D-02 18 -0.218957D-01 -0.346469D-03 -0.838816D-02 -0.124569D+00 -0.155094D-02 19 0.413619D-02 0.491578D-04 -0.550798D-02 -0.269211D+00 -0.169040D-02 20 0.356226D-04 -0.223923D-02 -0.270400D-04 -0.154477D-02 -0.723155D-02 21 0.257087D-01 0.106234D-03 -0.596656D-02 0.126823D+00 0.666556D-03 22 0.429413D-02 -0.167737D-03 0.256278D-01 -0.545567D-02 -0.289973D-04 23 0.550222D-04 -0.223884D-02 -0.661527D-04 0.120014D-04 0.854378D-03 24 -0.558777D-02 0.242213D-04 -0.612466D-02 0.260307D-02 0.143929D-04 25 -0.131523D-01 0.279348D-03 -0.137291D-01 0.151049D-02 -0.145600D-04 26 -0.907360D-04 0.640323D-02 -0.471504D-04 0.371476D-04 -0.431060D-03 27 0.125368D-01 -0.100720D-03 0.762180D-02 0.131385D-02 -0.502636D-05 6 7 8 9 10 6 0.546675D+00 7 0.389944D-02 0.561320D+00 8 0.452953D-05 -0.277120D-02 0.438653D-01 9 -0.236196D-01 0.318830D-01 -0.489394D-02 0.615585D+00 10 -0.337392D-02 -0.224670D-01 -0.172669D-01 -0.544973D-02 0.116773D+00 11 -0.185942D-02 -0.114121D-02 0.285566D-02 0.224810D-02 0.108008D+00 12 -0.178028D-01 0.808043D-02 0.794998D-02 0.469157D-02 0.422118D-01 13 -0.344934D-02 -0.224120D-01 0.173631D-01 -0.564800D-02 0.717257D-02 14 0.204506D-02 0.100315D-02 0.279787D-02 -0.213704D-02 0.117790D-01 15 -0.179418D-01 0.813269D-02 -0.794436D-02 0.472872D-02 0.281579D-02 16 -0.127286D+00 0.146436D-02 0.139546D-04 0.133851D-02 0.298484D-04 17 -0.165546D-02 -0.392682D-04 -0.430890D-03 -0.174101D-04 -0.156221D-03 18 -0.123081D+00 -0.261787D-02 0.885638D-05 0.217487D-02 -0.739602D-03 19 0.129012D+00 0.286746D-03 0.000000D+00 -0.325234D-03 0.350202D-03 20 0.604122D-03 -0.220091D-04 0.854295D-03 -0.127186D-04 0.455561D-03 21 -0.130099D+00 -0.297368D-02 0.329799D-04 -0.526665D-02 -0.277808D-03 22 -0.453828D-04 -0.552710D-01 0.985559D-04 0.177232D-01 0.701747D-03 23 0.424674D-05 0.694716D-04 -0.724531D-02 0.251294D-02 0.782807D-03 24 0.475720D-03 0.199090D-01 0.252469D-02 -0.344025D+00 0.304126D-03 25 -0.264139D-02 -0.256452D+00 0.246622D-02 -0.134135D+00 -0.291390D-02 26 0.245923D-04 0.254356D-02 -0.622913D-02 0.193524D-02 -0.384007D-03 27 0.212884D-02 -0.136846D+00 0.188529D-02 -0.141821D+00 0.171365D-02 11 12 13 14 15 11 0.198739D+00 12 0.662017D-01 0.738021D-01 13 -0.117815D-01 0.281395D-02 0.116755D+00 14 -0.267830D-01 0.720288D-02 -0.108026D+00 0.198855D+00 15 -0.723052D-02 0.430161D-02 0.421129D-01 -0.661170D-01 0.736936D-01 16 0.835330D-03 0.231353D-03 0.111705D-04 -0.793395D-03 0.221969D-03 17 -0.149759D-02 -0.384404D-03 0.136653D-03 -0.153613D-02 0.351266D-03 18 0.453840D-03 -0.351815D-02 -0.731733D-03 -0.427585D-03 -0.340714D-02 19 -0.132325D-05 0.490737D-03 0.339497D-03 -0.282414D-05 0.487626D-03 20 0.624863D-03 0.663978D-03 -0.421643D-03 0.625258D-03 -0.669740D-03 21 -0.504830D-03 0.725922D-03 -0.280135D-03 0.504837D-03 0.694905D-03 22 -0.449806D-03 -0.469062D-03 0.737903D-03 0.449070D-03 -0.471589D-03 23 0.619946D-03 0.712707D-04 -0.803984D-03 0.630214D-03 -0.103537D-03 24 0.231579D-03 0.325547D-03 0.291550D-03 -0.228396D-03 0.344676D-03 25 0.746359D-03 0.760491D-03 -0.298476D-02 -0.779590D-03 0.797241D-03 26 -0.153579D-02 0.401861D-04 0.406909D-03 -0.149823D-02 -0.343741D-04 27 0.511607D-03 -0.488733D-03 0.176975D-02 -0.538544D-03 -0.496615D-03 16 17 18 19 20 16 0.283335D+00 17 0.325368D-02 0.131122D-02 18 0.135068D+00 0.172928D-02 0.127212D+00 19 -0.129778D-01 -0.521572D-04 0.137668D-01 0.276279D+00 20 -0.210077D-03 0.217293D-02 0.148688D-03 0.170441D-02 0.443673D-02 21 -0.132685D-01 -0.908286D-04 0.870961D-02 -0.137669D+00 -0.703205D-03 22 0.163633D-03 0.771800D-05 0.354567D-03 0.351505D-03 0.706659D-05 23 0.675812D-05 -0.325388D-03 0.302477D-05 0.000000D+00 0.108211D-02 24 0.452027D-04 0.427908D-05 0.315363D-03 -0.155248D-03 0.000000D+00 25 0.308909D-03 0.180797D-04 0.136470D-02 0.445803D-03 -0.415843D-05 26 -0.132725D-05 0.136760D-03 -0.186981D-04 -0.656013D-05 -0.325415D-03 27 -0.724068D-03 -0.944075D-05 -0.177293D-04 -0.987596D-04 -0.398858D-05 21 22 23 24 25 21 0.131619D+00 22 0.172734D-02 0.500448D-01 23 -0.795644D-05 -0.745914D-04 0.444640D-02 24 -0.450283D-03 -0.222937D-01 -0.262302D-02 0.357846D+00 25 0.210757D-03 0.443296D-02 -0.479934D-04 0.488375D-02 0.268805D+00 26 -0.378649D-05 0.158721D-03 0.217648D-02 0.523527D-04 -0.266371D-02 27 0.332572D-04 -0.221532D-01 0.209188D-03 -0.870745D-02 0.142488D+00 26 27 26 0.130316D-02 27 -0.194836D-02 0.141747D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.316565D+00 2 0.103632D-01 0.316556D+00 3 0.106127D-01 0.108233D-01 0.300440D+00 4 0.108226D-01 0.106094D-01 0.619470D-02 0.300431D+00 5 0.168829D-02 0.269462D-03 -0.252263D-04 -0.257911D-04 0.361313D+00 6 0.990657D-03 -0.180255D-03 0.459726D-03 0.453465D-03 -0.277215D-04 7 -0.180291D-03 0.991140D-03 0.452023D-03 0.461154D-03 -0.171573D-03 8 0.269283D-03 0.168592D-02 -0.250295D-04 -0.260704D-04 0.453966D-03 9 0.120015D-01 0.523084D-01 -0.668851D-02 -0.665326D-02 -0.762615D-02 10 -0.199418D-01 0.381697D-01 -0.108992D-02 -0.105533D-01 -0.881976D-03 11 -0.200219D-01 0.382050D-01 -0.105335D-01 -0.100501D-02 -0.807392D-03 12 0.286044D-01 -0.490981D-02 0.289394D-02 0.284100D-02 -0.250226D-02 13 0.235284D-01 0.424884D-02 0.151247D-03 0.188202D-03 -0.172058D-01 14 0.424853D-02 0.235290D-01 0.198018D-03 0.141649D-03 0.689482D-03 15 -0.491016D-02 0.285932D-01 0.284032D-02 0.289432D-02 0.216729D-02 16 -0.311805D-01 -0.493452D-02 0.205350D-02 0.209096D-01 -0.360415D-02 17 0.310951D-01 0.501180D-02 -0.209143D-01 -0.209067D-02 0.351014D-02 18 0.876279D-04 -0.337775D-04 0.246957D-02 -0.245443D-02 -0.131640D-03 19 -0.355340D-04 0.289844D-04 0.166646D-02 -0.164491D-02 0.105068D-03 20 0.172988D-04 -0.856686D-04 -0.163436D-02 0.167676D-02 0.118264D-04 21 -0.308708D-04 0.747941D-04 -0.246209D-02 0.246344D-02 0.187828D-04 6 7 8 9 10 6 0.359459D+00 7 0.149815D-03 0.359458D+00 8 -0.171508D-03 -0.244255D-04 0.361315D+00 9 0.688924D-02 0.635060D-02 -0.478496D-02 0.278032D+00 10 0.507063D-03 -0.215107D-03 0.340568D-02 0.487247D-01 0.207853D+00 11 0.480105D-03 -0.250385D-03 0.350659D-02 0.483460D-01 0.335857D-01 12 -0.171021D-01 -0.478398D-03 0.216759D-02 -0.173285D-01 -0.604894D-02 13 -0.265760D-02 0.122535D-02 0.689747D-03 0.258485D-01 0.194278D-02 14 0.122526D-02 -0.266121D-02 -0.172090D-01 0.216283D-01 -0.403001D-02 15 -0.478429D-03 -0.171058D-01 -0.250707D-02 -0.438007D-02 0.120506D-01 16 -0.929613D-04 -0.411334D-03 -0.162176D-02 0.597740D-01 0.112736D-01 17 0.975124D-04 0.432456D-03 0.162463D-02 -0.594567D-01 0.438811D-01 18 -0.113235D-03 -0.100814D-04 0.185809D-04 0.176491D-03 -0.195681D-02 19 0.104217D-03 -0.131873D-04 0.793717D-05 -0.353226D-04 -0.814850D-03 20 -0.146971D-04 0.254460D-04 0.284833D-04 -0.728486D-04 -0.143211D-02 21 -0.869452D-05 -0.359379D-04 -0.553498D-04 0.237802D-03 0.379001D-03 11 12 13 14 15 11 0.207933D+00 12 -0.586900D-02 0.211605D+00 13 0.189048D-02 0.925821D-01 0.204298D+00 14 -0.416266D-02 0.103849D-02 0.688940D-02 0.204317D+00 15 0.123994D-01 0.112927D-02 0.103826D-02 0.926020D-01 0.211594D+00 16 -0.438702D-01 -0.104812D-01 0.356876D-02 0.785130D-03 -0.208832D-02 17 -0.112235D-01 0.101264D-01 -0.345997D-02 -0.833934D-03 0.216256D-02 18 0.194806D-02 0.594271D-03 0.441729D-03 0.275738D-04 0.336509D-04 19 0.924948D-03 -0.416994D-03 -0.514728D-03 0.000000D+00 0.914882D-05 20 0.138412D-02 0.144401D-04 -0.133723D-05 -0.254659D-03 -0.118290D-03 21 -0.290819D-03 0.297718D-04 0.216136D-04 0.147937D-03 0.276877D-03 16 17 18 19 20 16 0.167950D+00 17 -0.972427D-01 0.167933D+00 18 0.182899D-02 0.199087D-02 0.411488D-02 19 -0.104938D-02 -0.104084D-02 -0.683806D-02 0.133462D-01 20 -0.175183D-04 0.575969D-04 -0.102314D-02 -0.335533D-02 0.133553D-01 21 -0.268078D-02 -0.258969D-02 -0.436225D-03 -0.102315D-02 -0.684742D-02 21 21 0.412546D-02 Leave Link 716 at Fri Mar 13 14:47:06 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.00168 0.00160 0.01531 0.01873 0.04590 Eigenvalues --- 0.10083 0.10937 0.13556 0.19818 0.22296 Eigenvalues --- 0.26490 0.28340 0.29614 0.30784 0.32839 Eigenvalues --- 0.35785 0.36068 0.36451 0.36743 0.37319 Eigenvalues --- 0.42090 Eigenvalue 1 out of range, new value = 0.001678 Eigenvector: 1 B1 0.00017 B2 0.00020 B3 -0.00012 B4 -0.00011 B5 0.00005 B6 0.00007 B7 0.00004 B8 0.00003 A1 -0.00126 A2 0.00929 A3 -0.00891 A4 -0.00111 A5 0.00027 A6 0.00050 A7 -0.00090 D1 0.00516 D2 0.00391 D3 0.58562 D4 0.39661 D5 0.39656 D6 0.58504 Angle between quadratic step and forces= 27.70 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.81569 -0.00035 0.00000 -0.00076 -0.00076 2.81493 B2 2.81569 -0.00036 0.00000 -0.00076 -0.00076 2.81494 B3 2.10893 0.00022 0.00000 0.00035 0.00035 2.10928 B4 2.10893 0.00023 0.00000 0.00035 0.00035 2.10928 B5 2.06358 0.00087 0.00000 0.00127 0.00127 2.06485 B6 2.06547 -0.00116 0.00000 -0.00210 -0.00210 2.06337 B7 2.06547 -0.00116 0.00000 -0.00210 -0.00210 2.06337 B8 2.06358 0.00087 0.00000 0.00127 0.00127 2.06485 A1 2.04238 -0.00182 0.00000 0.00008 0.00008 2.04246 A2 1.90555 0.00024 0.00000 0.00031 0.00031 1.90586 A3 1.90573 0.00010 0.00000 -0.00056 -0.00056 1.90516 A4 2.09579 0.00297 0.00000 0.02504 0.02504 2.12083 A5 2.12075 -0.00306 0.00000 -0.02541 -0.02541 2.09533 A6 2.12075 -0.00307 0.00000 -0.02541 -0.02541 2.09534 A7 2.09597 0.00293 0.00000 0.02487 0.02487 2.12084 D1 -2.17510 -0.00032 0.00000 0.00061 0.00061 -2.17449 D2 2.17442 0.00040 0.00000 0.00044 0.00044 2.17486 D3 0.01204 0.00000 0.00000 0.00787 0.00787 0.01991 D4 -3.13583 0.00004 0.00000 0.00770 0.00770 -3.12813 D5 -3.13304 -0.00001 0.00000 0.00485 0.00485 -3.12819 D6 0.01065 0.00002 0.00000 0.00930 0.00930 0.01994 Item Value Threshold Converged? Maximum Force 0.003074 0.000450 NO RMS Force 0.001454 0.000300 NO Maximum Displacement 0.025415 0.001800 NO RMS Displacement 0.011512 0.001200 NO Predicted change in Energy=-1.560017D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 13 14:47:08 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l9999.exe) 1\1\GINC-CX1-3-4-10\Freq\UB3LYP\CC-pVDZ\C3H6\ALASORO\13-Mar-2009\1\\#p guess=read freq geom=check ub3lyp/cc-pvdz\\stable et reopt wavefuncti on ts1 checked article\\0,1\C\C,1,B1\C,1,B2,2,A1\H,1,B3,3,A2,2,D1,0\H, 1,B4,3,A3,2,D2,0\H,2,B5,1,A4,3,D3,0\H,2,B6,1,A5,3,D4,0\H,3,B7,1,A6,2,D 5,0\H,3,B8,1,A7,2,D6,0\\B1=1.49\B2=1.49\B3=1.116\B4=1.116\B5=1.092\B6= 1.093\B7=1.093\B8=1.092\A1=117.02\A2=109.18\A3=109.19\A4=120.08\A5=121 .51\A6=121.51\A7=120.09\D1=-124.62410729\D2=124.58528365\D3=0.69\D4=-1 79.67\D5=-179.51\D6=0.61\\Version=EM64L-G03RevE.01\State=1-A\HF=-117.8 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Job cpu time: 0 days 0 hours 3 minutes 14.7 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 13 14:47:09 2009.