Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /tmp/pbs.2430393.cx1/Gau-10380.inp -scrdir=/tmp/pbs.2430393.cx1/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 10381. 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 23-Mar-2009 ****************************************** %chk=/work/alasoro/20march/aurelie_freq_ts1_dftuccpvdz_tschk8 %mem=1200mb %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------- #p freq guess=read ub3lyp/cc-pvdz nosymm ---------------------------------------- 1/10=4,30=1,38=1/1,3; 2/15=1,17=6,18=5,40=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=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Mon Mar 23 10:36:28 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l101.exe) ----------------------- IRC ts1 checked article ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 6 0.00442 0.0003 0.00193 6 0.00351 0.00175 1.49174 6 1.33286 -0.00079 -0.67236 1 -0.59545 -0.8678 -0.36169 1 -0.59129 0.86845 -0.36867 1 0.92648 0.13017 2.06232 1 -0.93787 -0.08405 2.03843 1 1.39482 0.08386 -1.75936 1 2.25889 -0.12563 -0.10701 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= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 Mon Mar 23 10:36:31 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 23 10:36:32 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 0.004421 0.000300 0.001930 2 6 0 0.003512 0.001748 1.491740 3 6 0 1.332864 -0.000791 -0.672364 4 1 0 -0.595445 -0.867795 -0.361687 5 1 0 -0.591288 0.868450 -0.368668 6 1 0 0.926479 0.130169 2.062317 7 1 0 -0.937867 -0.084049 2.038429 8 1 0 1.394818 0.083864 -1.759357 9 1 0 2.258888 -0.125625 -0.107013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489811 0.000000 3 C 1.489777 2.539789 0.000000 4 H 1.116085 2.133084 2.136959 0.000000 5 H 1.116197 2.136838 2.133113 1.736264 0.000000 6 H 2.261029 1.092666 2.767811 3.031168 2.959453 7 H 2.245518 1.091982 3.537167 2.547954 2.611798 8 H 2.245511 3.537246 1.092043 2.611567 2.548374 9 H 2.260608 2.767482 1.092120 2.960218 3.029877 6 7 8 9 6 H 0.000000 7 H 1.876765 0.000000 8 H 3.850543 4.460134 0.000000 9 H 2.558659 3.850181 1.876364 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.2836940 9.4383113 7.9444846 Leave Link 202 at Mon Mar 23 10:36:34 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0641886502 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 Mon Mar 23 10:36:35 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 Mon Mar 23 10:36:37 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 23 10:36:38 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the checkpoint file: /work/alasoro/20march/aurelie_freq_ts1_dftuccpvdz_tschk8.chk Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9849 Leave Link 401 at Mon Mar 23 10:36:40 2009, MaxMem= 157286400 cpu: 0.1 (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. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 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= -117.803191935688 DIIS: error= 1.16D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803191935688 IErMin= 1 ErrMin= 1.16D-05 ErrMax= 1.16D-05 EMaxC= 1.00D-01 BMatC= 6.41D-08 BMatP= 6.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.02D-06 MaxDP=1.03D-04 OVMax= 1.12D-04 Cycle 2 Pass 1 IDiag 1: E= -117.803191968968 Delta-E= -0.000000033280 Rises=F Damp=F DIIS: error= 2.38D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803191968968 IErMin= 2 ErrMin= 2.38D-06 ErrMax= 2.38D-06 EMaxC= 1.00D-01 BMatC= 2.49D-09 BMatP= 6.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.449D-01 0.104D+01 Coeff: -0.449D-01 0.104D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.57D-07 MaxDP=1.42D-05 DE=-3.33D-08 OVMax= 2.43D-05 Cycle 3 Pass 1 IDiag 1: E= -117.803191970467 Delta-E= -0.000000001499 Rises=F Damp=F DIIS: error= 1.41D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803191970467 IErMin= 3 ErrMin= 1.41D-06 ErrMax= 1.41D-06 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 2.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.458D-01 0.393D+00 0.652D+00 Coeff: -0.458D-01 0.393D+00 0.652D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.33D-07 MaxDP=6.35D-06 DE=-1.50D-09 OVMax= 9.68D-06 Cycle 4 Pass 1 IDiag 1: E= -117.803191970812 Delta-E= -0.000000000345 Rises=F Damp=F DIIS: error= 5.51D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803191970812 IErMin= 4 ErrMin= 5.51D-07 ErrMax= 5.51D-07 EMaxC= 1.00D-01 BMatC= 1.51D-10 BMatP= 1.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.790D-02-0.570D-01 0.223D+00 0.842D+00 Coeff: -0.790D-02-0.570D-01 0.223D+00 0.842D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.58D-07 MaxDP=3.72D-06 DE=-3.45D-10 OVMax= 4.50D-06 Cycle 5 Pass 1 IDiag 1: E= -117.803191970873 Delta-E= -0.000000000061 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803191970873 IErMin= 5 ErrMin= 1.32D-07 ErrMax= 1.32D-07 EMaxC= 1.00D-01 BMatC= 1.00D-11 BMatP= 1.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-02-0.603D-01-0.964D-02 0.228D+00 0.840D+00 Coeff: 0.263D-02-0.603D-01-0.964D-02 0.228D+00 0.840D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.11D-08 MaxDP=8.76D-07 DE=-6.06D-11 OVMax= 1.14D-06 Cycle 6 Pass 1 IDiag 1: E= -117.803191970876 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 4.21D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803191970876 IErMin= 6 ErrMin= 4.21D-08 ErrMax= 4.21D-08 EMaxC= 1.00D-01 BMatC= 5.58D-13 BMatP= 1.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-02-0.139D-01-0.128D-01 0.252D-01 0.252D+00 0.749D+00 Coeff: 0.113D-02-0.139D-01-0.128D-01 0.252D-01 0.252D+00 0.749D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.09D-09 MaxDP=1.50D-07 DE=-3.92D-12 OVMax= 1.96D-07 SCF Done: E(UB+HF-LYP) = -117.803191971 A.U. after 6 cycles Convg = 0.8093D-08 -V/T = 2.0085 S**2 = 0.9849 KE= 1.168077200116D+02 PE=-4.102593442121D+02 EE= 1.065842435794D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9849, after 0.0524 Leave Link 502 at Mon Mar 23 10:36:55 2009, MaxMem= 157286400 cpu: 14.0 (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 Mon Mar 23 10:36:57 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 Mon Mar 23 10:37:00 2009, MaxMem= 157286400 cpu: 0.2 (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 Mon Mar 23 10:37:02 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 Mon Mar 23 10:38:38 2009, MaxMem= 157286400 cpu: 94.4 (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. 27 vectors were produced by pass 5. 10 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.56D-15 Conv= 1.00D-12. Inverted reduced A of dimension 175 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 32.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Mar 23 10:40:07 2009, MaxMem= 157286400 cpu: 86.3 (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. ********************************************************************** Alpha occ. eigenvalues -- -10.20004 -10.19062 -10.17674 -0.77966 -0.65043 Alpha occ. eigenvalues -- -0.56780 -0.45146 -0.42344 -0.41197 -0.36331 Alpha occ. eigenvalues -- -0.35689 -0.20194 Alpha virt. eigenvalues -- -0.04648 0.07180 0.09487 0.10994 0.12998 Alpha virt. eigenvalues -- 0.13959 0.16092 0.22556 0.29609 0.40653 Alpha virt. eigenvalues -- 0.42813 0.48361 0.48550 0.50887 0.53810 Alpha virt. eigenvalues -- 0.55837 0.57020 0.63775 0.64473 0.66204 Alpha virt. eigenvalues -- 0.66345 0.68072 0.69926 0.85651 0.87140 Alpha virt. eigenvalues -- 0.91201 0.94863 0.97371 1.01684 1.27020 Alpha virt. eigenvalues -- 1.30723 1.35274 1.38504 1.41579 1.45798 Alpha virt. eigenvalues -- 1.46412 1.49044 1.57755 1.57942 1.65161 Alpha virt. eigenvalues -- 1.66519 1.69476 1.72434 1.77481 1.79197 Alpha virt. eigenvalues -- 1.86378 1.87334 1.96719 2.03356 2.06054 Alpha virt. eigenvalues -- 2.16141 2.17168 2.21350 2.24014 2.38474 Alpha virt. eigenvalues -- 2.47600 2.52438 2.57521 2.58077 2.82024 Beta occ. eigenvalues -- -10.20004 -10.19057 -10.17679 -0.77966 -0.65045 Beta occ. eigenvalues -- -0.56778 -0.45146 -0.42344 -0.41197 -0.36331 Beta occ. eigenvalues -- -0.35689 -0.20193 Beta virt. eigenvalues -- -0.04648 0.07180 0.09491 0.10991 0.12998 Beta virt. eigenvalues -- 0.13960 0.16092 0.22557 0.29609 0.40653 Beta virt. eigenvalues -- 0.42814 0.48365 0.48552 0.50882 0.53812 Beta virt. eigenvalues -- 0.55836 0.57019 0.63774 0.64477 0.66204 Beta virt. eigenvalues -- 0.66344 0.68071 0.69925 0.85652 0.87138 Beta virt. eigenvalues -- 0.91201 0.94864 0.97370 1.01684 1.27021 Beta virt. eigenvalues -- 1.30724 1.35279 1.38493 1.41576 1.45804 Beta virt. eigenvalues -- 1.46414 1.49044 1.57744 1.57952 1.65164 Beta virt. eigenvalues -- 1.66521 1.69474 1.72433 1.77478 1.79201 Beta virt. eigenvalues -- 1.86381 1.87333 1.96710 2.03357 2.06056 Beta virt. eigenvalues -- 2.16142 2.17167 2.21353 2.24011 2.38476 Beta virt. eigenvalues -- 2.47601 2.52436 2.57549 2.58049 2.82023 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.504623 0.444472 0.444530 0.366896 0.366862 -0.034136 2 C 0.444472 4.977376 -0.052815 -0.031352 -0.037811 0.395943 3 C 0.444530 -0.052815 4.976933 -0.037769 -0.031389 -0.009487 4 H 0.366896 -0.031352 -0.037769 0.699870 -0.039359 0.006153 5 H 0.366862 -0.037811 -0.031389 -0.039359 0.699914 0.003935 6 H -0.034136 0.395943 -0.009487 0.006153 0.003935 0.651657 7 H -0.012271 0.375397 0.005437 -0.004899 -0.002026 -0.044620 8 H -0.012277 0.005439 0.375396 -0.002046 -0.004877 0.000380 9 H -0.034127 -0.009495 0.396029 0.003958 0.006142 0.004220 7 8 9 1 C -0.012271 -0.012277 -0.034127 2 C 0.375397 0.005439 -0.009495 3 C 0.005437 0.375396 0.396029 4 H -0.004899 -0.002046 0.003958 5 H -0.002026 -0.004877 0.006142 6 H -0.044620 0.000380 0.004220 7 H 0.663164 -0.000409 0.000380 8 H -0.000409 0.663205 -0.044644 9 H 0.000380 -0.044644 0.651739 Mulliken atomic charges: 1 1 C -0.034572 2 C -0.067154 3 C -0.066865 4 H 0.038549 5 H 0.038609 6 H 0.025956 7 H 0.019848 8 H 0.019832 9 H 0.025798 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.042586 2 C -0.021350 3 C -0.021236 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 0.000033 -0.039731 0.039716 -0.000291 0.000285 -0.000030 2 C -0.039731 1.120212 -0.000006 -0.020606 -0.030393 0.006938 3 C 0.039716 -0.000006 -1.120114 0.030342 0.020653 0.000191 4 H -0.000291 -0.020606 0.030342 -0.020448 0.000020 -0.000467 5 H 0.000285 -0.030393 0.020653 0.000020 0.020378 0.000137 6 H -0.000030 0.006938 0.000191 -0.000467 0.000137 -0.050567 7 H -0.001993 0.008656 -0.000179 -0.000166 0.000215 0.003286 8 H 0.001994 0.000180 -0.008667 -0.000230 0.000183 -0.000034 9 H 0.000031 -0.000189 -0.006961 -0.000139 0.000470 -0.000001 7 8 9 1 C -0.001993 0.001994 0.000031 2 C 0.008656 0.000180 -0.000189 3 C -0.000179 -0.008667 -0.006961 4 H -0.000166 -0.000230 -0.000139 5 H 0.000215 0.000183 0.000470 6 H 0.003286 -0.000034 -0.000001 7 H -0.049208 0.000000 0.000034 8 H 0.000000 0.049225 -0.003286 9 H 0.000034 -0.003286 0.050566 Mulliken atomic spin densities: 1 1 C 0.000014 2 C 1.045059 3 C -1.045024 4 H -0.011986 5 H 0.011949 6 H -0.040546 7 H -0.039355 8 H 0.039365 9 H 0.040525 Sum of Mulliken spin densities= 0.00000 APT atomic charges: 1 1 C 0.060074 2 C -0.024923 3 C -0.025058 4 H -0.030675 5 H -0.030764 6 H 0.018593 7 H 0.007017 8 H 0.007023 9 H 0.018713 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.001365 2 C 0.000688 3 C 0.000677 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): = 222.6574 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3333 Y= 0.0013 Z= -0.2048 Tot= 0.3912 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.7011 YY= -21.6993 ZZ= -20.0838 XY= 0.0315 XZ= 0.3769 YZ= -0.0426 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7937 YY= -1.2046 ZZ= 0.4109 XY= 0.0315 XZ= 0.3769 YZ= -0.0426 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.2458 YYY= -0.0334 ZZZ= -17.7803 XYY= -10.7023 XXY= -0.3663 XXZ= -3.5393 XZZ= -8.5551 YZZ= 0.3543 YYZ= -6.5570 XYZ= 0.1883 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -117.9232 YYYY= -30.6475 ZZZZ= -157.8559 XXXY= -0.8726 XXXZ= 21.5822 YYYX= -0.0798 YYYZ= 0.0697 ZZZX= 17.8784 ZZZY= -0.0053 XXYY= -27.5003 XXZZ= -44.1588 YYZZ= -35.3526 XXYZ= -0.1008 YYXZ= 7.7640 ZZXY= 0.9239 N-N= 6.906418865015D+01 E-N=-4.102593411107D+02 KE= 1.168077200116D+02 Exact polarizability: 36.146 0.272 22.007 -2.663 -0.418 38.851 Approx polarizability: 46.190 0.403 30.477 -0.872 -0.630 47.078 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00001 0.00729 0.00260 0.00243 2 C(13) 0.12330 69.30860 24.73103 23.11886 3 C(13) -0.12320 -69.24992 -24.71009 -23.09929 4 H(1) -0.00545 -12.18110 -4.34652 -4.06318 5 H(1) 0.00543 12.14082 4.33215 4.04974 6 H(1) -0.01305 -29.17437 -10.41014 -9.73152 7 H(1) -0.01263 -28.21971 -10.06949 -9.41308 8 H(1) 0.01263 28.22460 10.07124 9.41471 9 H(1) 0.01305 29.17120 10.40901 9.73047 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.023990 -0.000004 0.023994 2 Atom -0.513345 1.063899 -0.550554 3 Atom 0.534800 -1.064883 0.530082 4 Atom -0.019399 0.000051 0.019348 5 Atom -0.020142 -0.000049 0.020190 6 Atom 0.039912 0.004337 -0.044249 7 Atom 0.039677 0.000211 -0.039888 8 Atom 0.070312 -0.000219 -0.070094 9 Atom -0.026787 -0.004327 0.031114 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003001 0.012165 -0.001867 2 Atom -0.180759 0.010652 -0.022829 3 Atom -0.098894 -0.020826 -0.148131 4 Atom -0.004418 0.010809 0.006975 5 Atom 0.004208 0.009232 -0.007074 6 Atom 0.005849 0.066701 0.007273 7 Atom 0.002128 -0.057875 -0.006755 8 Atom -0.004921 0.002138 0.004893 9 Atom 0.008916 -0.073456 0.001800 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0271 -3.640 -1.299 -1.214 0.9695 0.0916 -0.2274 1 C(13) Bbb 0.0000 -0.001 0.000 0.000 -0.0676 0.9915 0.1114 Bcc 0.0271 3.641 1.299 1.215 0.2356 -0.0926 0.9674 Baa -0.5541 -74.351 -26.530 -24.801 -0.3669 -0.0279 0.9299 2 C(13) Bbb -0.5306 -71.205 -25.408 -23.751 0.9234 0.1099 0.3676 Bcc 1.0847 145.556 51.938 48.552 -0.1125 0.9935 -0.0146 Baa -1.0847 -145.563 -51.940 -48.554 0.0619 0.9938 0.0920 3 C(13) Bbb 0.5306 71.208 25.409 23.752 0.7453 -0.1073 0.6581 Bcc 0.5541 74.355 26.532 24.802 -0.6639 -0.0278 0.7473 Baa -0.0238 -12.689 -4.528 -4.233 0.9283 0.2521 -0.2734 4 H(1) Bbb 0.0002 0.119 0.043 0.040 -0.3045 0.9373 -0.1697 Bcc 0.0236 12.570 4.485 4.193 0.2135 0.2408 0.9468 Baa -0.0235 -12.563 -4.483 -4.190 0.9412 -0.2401 -0.2375 5 H(1) Bbb -0.0002 -0.119 -0.042 -0.040 0.2882 0.9376 0.1945 Bcc 0.0238 12.681 4.525 4.230 0.1760 -0.2516 0.9517 Baa -0.0812 -43.315 -15.456 -14.448 -0.4805 -0.0416 0.8760 6 H(1) Bbb 0.0035 1.850 0.660 0.617 -0.1225 0.9923 -0.0201 Bcc 0.0777 41.465 14.796 13.831 0.8684 0.1170 0.4819 Baa -0.0707 -37.715 -13.458 -12.580 0.4622 0.0704 0.8840 7 H(1) Bbb 0.0002 0.108 0.038 0.036 -0.0961 0.9950 -0.0289 Bcc 0.0705 37.607 13.419 12.544 0.8816 0.0716 -0.4666 Baa -0.0705 -37.604 -13.418 -12.543 -0.0176 -0.0707 0.9973 8 H(1) Bbb -0.0002 -0.106 -0.038 -0.035 0.0673 0.9952 0.0717 Bcc 0.0707 37.710 13.456 12.579 0.9976 -0.0684 0.0128 Baa -0.0778 -41.484 -14.802 -13.838 0.8227 -0.1136 0.5570 9 H(1) Bbb -0.0035 -1.875 -0.669 -0.626 0.0706 0.9927 0.0981 Bcc 0.0813 43.359 15.472 14.463 -0.5641 -0.0414 0.8247 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Mar 23 10:40:10 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 Mon Mar 23 10:40:13 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 Mon Mar 23 10:40:15 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 Mon Mar 23 10:41:23 2009, MaxMem= 157286400 cpu: 65.9 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.31147528D-01 5.28684981D-04-8.05562614D-02 Polarizability= 3.61463497D+01 2.71815034D-01 2.20072173D+01 -2.66272046D+00-4.18458104D-01 3.88505543D+01 Full mass-weighted force constant matrix: Low frequencies --- -105.8363 -29.5921 -8.6076 0.0004 0.0006 0.0006 Low frequencies --- 4.0981 146.9559 366.4092 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4710503 32.7602376 0.2749270 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 -- -105.4426 146.8596 366.4011 Red. masses -- 1.0106 1.1305 2.0198 Frc consts -- 0.0066 0.0144 0.1598 IR Inten -- 0.0939 17.9895 0.4410 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.05 0.00 0.16 0.00 0.10 2 6 0.01 0.01 0.00 0.01 -0.06 0.00 -0.14 0.00 0.10 3 6 0.00 0.00 0.01 0.00 -0.07 0.00 0.02 0.00 -0.17 4 1 0.00 -0.01 0.02 -0.18 0.23 -0.10 0.14 0.02 0.08 5 1 0.00 -0.01 -0.02 0.17 0.23 0.11 0.13 -0.02 0.09 6 1 -0.06 0.56 -0.02 -0.08 0.57 -0.01 -0.34 0.05 0.40 7 1 0.05 -0.37 0.01 0.03 -0.33 0.00 -0.32 0.00 -0.22 8 1 0.03 0.40 0.04 -0.01 -0.28 -0.02 -0.34 -0.02 -0.19 9 1 -0.05 -0.61 -0.05 0.04 0.52 0.06 0.21 -0.05 -0.48 4 5 6 A A A Frequencies -- 414.1501 417.5882 780.3065 Red. masses -- 1.2836 1.1032 1.7206 Frc consts -- 0.1297 0.1133 0.6173 IR Inten -- 1.4997 64.2754 1.8416 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.04 0.00 0.00 0.21 0.00 2 6 0.02 -0.10 0.00 -0.01 0.07 0.00 0.03 -0.10 0.01 3 6 0.00 0.12 0.02 0.00 0.04 0.01 -0.02 -0.09 -0.02 4 1 0.06 -0.01 -0.08 0.09 -0.04 0.05 0.46 -0.28 0.35 5 1 -0.06 0.00 0.07 -0.07 -0.04 -0.07 -0.52 -0.28 -0.25 6 1 -0.03 0.35 -0.03 0.03 -0.30 0.02 -0.08 0.10 0.14 7 1 -0.04 0.47 0.00 0.07 -0.70 0.01 -0.07 0.05 -0.13 8 1 -0.03 -0.65 -0.05 -0.03 -0.58 -0.04 0.14 0.05 0.00 9 1 -0.05 -0.41 -0.02 -0.02 -0.20 -0.01 -0.09 0.10 0.13 7 8 9 A A A Frequencies -- 894.8844 897.9095 1102.3499 Red. masses -- 1.1940 2.5103 1.2664 Frc consts -- 0.5634 1.1925 0.9067 IR Inten -- 0.0778 0.7353 1.8663 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.02 0.12 -0.01 0.07 -0.10 0.00 -0.06 2 6 -0.07 -0.03 -0.03 0.10 0.01 -0.22 0.06 -0.03 0.04 3 6 0.04 -0.03 0.07 -0.17 0.00 0.17 0.06 0.03 0.03 4 1 0.23 -0.05 -0.14 0.03 0.02 0.11 -0.38 -0.03 0.49 5 1 0.04 -0.05 -0.26 0.10 -0.01 0.07 0.26 0.03 -0.56 6 1 0.17 0.03 -0.43 -0.13 -0.02 0.14 -0.10 -0.01 0.28 7 1 0.16 0.03 0.36 -0.15 -0.03 -0.68 -0.06 0.01 -0.13 8 1 -0.49 0.03 0.05 -0.53 0.02 0.16 -0.14 -0.01 0.01 9 1 0.31 0.04 -0.36 -0.04 0.01 -0.06 0.20 0.01 -0.21 10 11 12 A A A Frequencies -- 1129.2549 1137.6061 1334.0853 Red. masses -- 1.8778 1.4595 1.6773 Frc consts -- 1.4109 1.1128 1.7589 IR Inten -- 0.0961 2.5482 1.4406 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 0.16 0.13 0.00 0.08 -0.12 -0.01 0.20 2 6 -0.03 0.00 -0.15 -0.08 -0.04 -0.04 0.05 0.00 -0.02 3 6 0.14 0.00 -0.04 -0.07 0.04 -0.05 0.00 0.00 -0.05 4 1 -0.30 0.00 0.52 -0.19 0.05 0.48 0.30 0.00 -0.51 5 1 -0.32 0.00 0.49 0.34 -0.05 -0.39 0.31 0.00 -0.50 6 1 0.04 0.00 -0.29 0.12 0.01 -0.38 0.04 0.00 -0.03 7 1 -0.03 -0.01 -0.16 0.07 0.02 0.21 -0.11 -0.01 -0.32 8 1 0.16 -0.01 -0.05 0.22 -0.02 -0.03 0.34 -0.01 -0.04 9 1 0.24 0.00 -0.16 -0.28 -0.01 0.28 0.01 0.00 -0.05 13 14 15 A A A Frequencies -- 1386.3662 1426.9895 1448.3757 Red. masses -- 1.0560 1.2736 1.1775 Frc consts -- 1.1958 1.5281 1.4554 IR Inten -- 6.7437 0.1316 0.0598 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.03 -0.04 0.00 0.06 -0.02 0.00 -0.02 2 6 0.01 0.00 0.01 0.01 0.00 -0.10 0.00 0.00 0.09 3 6 0.02 0.00 0.00 0.09 0.00 -0.05 0.08 0.00 -0.03 4 1 -0.46 0.45 -0.29 0.04 0.00 -0.06 0.00 -0.03 0.01 5 1 -0.47 -0.45 -0.28 0.04 0.00 -0.06 0.01 0.03 0.00 6 1 0.01 0.00 0.01 -0.29 -0.03 0.41 0.29 0.02 -0.39 7 1 -0.01 0.00 -0.03 0.26 0.04 0.36 -0.29 -0.04 -0.44 8 1 -0.03 0.00 0.01 -0.47 0.04 -0.07 -0.50 0.04 -0.06 9 1 0.01 0.00 0.00 -0.24 -0.03 0.47 -0.20 -0.02 0.41 16 17 18 A A A Frequencies -- 2899.7302 2910.1660 3141.0623 Red. masses -- 1.0925 1.0600 1.0509 Frc consts -- 5.4124 5.2894 6.1090 IR Inten -- 23.3165 23.2595 16.3101 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 -0.06 -0.01 -0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 4 1 0.37 0.50 0.22 0.38 0.60 0.23 0.00 0.00 0.00 5 1 -0.41 0.57 -0.25 0.33 -0.53 0.21 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.55 0.08 0.33 7 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.54 -0.05 0.30 8 1 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.03 0.31 9 1 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.26 0.04 -0.17 19 20 21 A A A Frequencies -- 3144.1878 3252.7751 3254.8835 Red. masses -- 1.0516 1.1191 1.1189 Frc consts -- 6.1251 6.9764 6.9841 IR Inten -- 5.2927 10.1609 12.8481 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 0.00 0.00 0.03 0.10 0.01 0.00 0.02 0.00 0.00 3 6 0.05 0.00 -0.03 -0.01 0.00 -0.01 0.05 -0.01 0.09 4 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 5 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 6 1 -0.27 -0.04 -0.16 -0.57 -0.08 -0.36 -0.10 -0.01 -0.06 7 1 0.26 0.02 -0.15 -0.61 -0.06 0.36 -0.10 -0.01 0.06 8 1 -0.03 -0.05 0.64 -0.01 -0.01 0.12 0.04 0.05 -0.69 9 1 -0.53 0.07 -0.34 0.09 -0.01 0.06 -0.59 0.08 -0.36 ------------------- - 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 -- 47.14125 191.21442 227.16907 X -0.52340 0.85209 -0.00073 Y -0.00034 0.00065 1.00000 Z 0.85209 0.52340 -0.00005 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.83733 0.45297 0.38127 Rotational constants (GHZ): 38.28369 9.43831 7.94448 1 imaginary frequencies ignored. Zero-point vibrational energy 188327.7 (Joules/Mol) 45.01140 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.30 527.17 595.87 600.82 1122.69 (Kelvin) 1287.54 1291.89 1586.03 1624.74 1636.76 1919.45 1994.67 2053.12 2083.89 4172.06 4187.07 4519.28 4523.78 4680.01 4683.05 Zero-point correction= 0.071730 (Hartree/Particle) Thermal correction to Energy= 0.076436 Thermal correction to Enthalpy= 0.077380 Thermal correction to Gibbs Free Energy= 0.046141 Sum of electronic and zero-point Energies= -117.731462 Sum of electronic and thermal Energies= -117.726756 Sum of electronic and thermal Enthalpies= -117.725812 Sum of electronic and thermal Free Energies= -117.757051 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 47.964 15.188 65.749 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.136 Rotational 0.889 2.981 22.242 Vibrational 46.187 9.226 6.371 Vibration 1 0.617 1.906 2.713 Vibration 2 0.739 1.541 1.095 Vibration 3 0.778 1.440 0.912 Vibration 4 0.781 1.432 0.900 Q Log10(Q) Ln(Q) Total Bot 0.597910D-21 -21.223364 -48.868602 Total V=0 0.589091D+12 11.770182 27.101846 Vib (Bot) 0.344427D-32 -32.462903 -74.748597 Vib (Bot) 1 0.138194D+01 0.140489 0.323487 Vib (Bot) 2 0.498101D+00 -0.302682 -0.696952 Vib (Bot) 3 0.425863D+00 -0.370730 -0.853637 Vib (Bot) 4 0.421258D+00 -0.375451 -0.864509 Vib (V=0) 0.339347D+01 0.530643 1.221852 Vib (V=0) 1 0.196961D+01 0.294380 0.677836 Vib (V=0) 2 0.120577D+01 0.081263 0.187115 Vib (V=0) 3 0.115678D+01 0.063251 0.145640 Vib (V=0) 4 0.115380D+01 0.062132 0.143064 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107166D+08 7.030057 16.187304 Rotational 0.161988D+05 4.209482 9.692690 IRC ts1 checked article IR Spectrum 33 33 22 111 1 111 22 11 99 443 3 111 88 7 44 3 1 55 44 10 428 3 320 99 8 11 6 4 53 41 00 876 4 892 85 0 84 6 7 XX XX XX XXX X XXX XX X XX X X XX XX XX X X X XX X XX X X X X XX X X X XX X X XX X X XX X X X X X X X X X X X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000882 0.000017018 0.000001066 2 6 -0.000050704 0.000016717 -0.000063799 3 6 -0.000369074 0.000039583 -0.000251035 4 1 -0.000001390 -0.000001515 -0.000000461 5 1 0.000017828 -0.000021825 0.000009606 6 1 -0.000009148 0.000109030 0.000031812 7 1 0.000052735 -0.000068141 0.000009611 8 1 0.000024594 0.000063181 0.000080071 9 1 0.000336042 -0.000154049 0.000183129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369074 RMS 0.000123319 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000001( 1) 0.000017( 10) 0.000001( 19) 2 C -0.000051( 2) 0.000017( 11) -0.000064( 20) 3 C -0.000369( 3) 0.000040( 12) -0.000251( 21) 4 H -0.000001( 4) -0.000002( 13) 0.000000( 22) 5 H 0.000018( 5) -0.000022( 14) 0.000010( 23) 6 H -0.000009( 6) 0.000109( 15) 0.000032( 24) 7 H 0.000053( 7) -0.000068( 16) 0.000010( 25) 8 H 0.000025( 8) 0.000063( 17) 0.000080( 26) 9 H 0.000336( 9) -0.000154( 18) 0.000183( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000369074 RMS 0.000123319 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.479823D+00 2 0.347985D-03 0.422212D+00 3 -0.732478D-02 0.364723D-04 0.487313D+00 4 -0.775310D-01 -0.388746D-02 -0.117934D-02 0.623498D+00 5 -0.572133D-02 -0.389291D-01 -0.823167D-03 0.663807D-01 0.519630D-01 6 0.688810D-02 -0.181205D-02 -0.237240D+00 0.112586D-02 0.752492D-02 7 -0.202286D+00 0.327738D-02 0.700816D-01 -0.422666D-02 0.703072D-03 8 0.315449D-02 -0.389329D-01 0.461294D-02 -0.163388D-02 0.177473D-02 9 0.620961D-01 0.251600D-02 -0.112447D+00 0.338872D-01 0.147955D-02 10 -0.998235D-01 -0.102634D+00 -0.382744D-01 -0.274155D-04 -0.107630D-02 11 -0.966085D-01 -0.176326D+00 -0.612137D-01 0.110389D-02 0.232009D-02 12 -0.355171D-01 -0.615821D-01 -0.616793D-01 -0.181164D-01 -0.196158D-01 13 -0.991294D-01 0.101163D+00 -0.357522D-01 0.264245D-03 0.369525D-03 14 0.980781D-01 -0.176163D+00 0.585304D-01 -0.174925D-02 0.322173D-02 15 -0.386274D-01 0.637695D-01 -0.622469D-01 -0.159060D-01 0.186803D-01 16 0.332910D-02 -0.387237D-03 0.465865D-02 -0.263970D+00 -0.344895D-01 17 0.114750D-02 0.566944D-02 0.738510D-03 -0.361199D-01 -0.106219D-01 18 -0.210797D-01 -0.373087D-02 -0.755878D-02 -0.126636D+00 -0.180857D-01 19 0.362739D-02 0.517931D-03 -0.527023D-02 -0.274133D+00 -0.256462D-01 20 0.239097D-03 -0.160179D-02 -0.690126D-03 -0.247040D-01 -0.101700D-01 21 0.265470D-01 0.174527D-02 -0.677841D-02 0.122993D+00 0.107135D-01 22 0.396135D-02 -0.175883D-02 0.264055D-01 -0.545649D-02 -0.344217D-03 23 0.497361D-03 -0.158920D-02 -0.517997D-03 0.172161D-03 0.899606D-03 24 -0.543819D-02 0.331233D-03 -0.708191D-02 0.283497D-02 0.196418D-03 25 -0.119708D-01 0.336122D-02 -0.133449D-01 0.158233D-02 -0.175728D-03 26 -0.113471D-02 0.566134D-02 -0.673332D-03 0.437718D-03 -0.458132D-03 27 0.124559D-01 -0.127340D-02 0.771910D-02 0.996326D-03 -0.700638D-04 6 7 8 9 10 6 0.547062D+00 7 0.384285D-02 0.564353D+00 8 0.563036D-04 -0.357272D-01 0.514608D-01 9 -0.233810D-01 0.323978D-01 -0.548191D-01 0.607116D+00 10 -0.292840D-02 -0.226983D-01 -0.168167D-01 -0.432364D-02 0.116676D+00 11 -0.894536D-03 -0.186071D-02 0.322100D-02 0.288799D-02 0.107959D+00 12 -0.172875D-01 0.789539D-02 0.813146D-02 0.434307D-02 0.419139D-01 13 -0.376353D-02 -0.222649D-01 0.179584D-01 -0.684474D-02 0.713322D-02 14 0.296328D-02 0.326235D-03 0.233510D-02 -0.137822D-02 0.117187D-01 15 -0.186376D-01 0.835746D-02 -0.790835D-02 0.493623D-02 0.276079D-02 16 -0.128692D+00 0.144313D-02 0.159646D-03 0.102461D-02 0.195195D-03 17 -0.188849D-01 -0.450304D-03 -0.442798D-03 -0.247371D-03 -0.241905D-03 18 -0.129337D+00 -0.237289D-02 0.118260D-03 0.227653D-02 -0.743446D-03 19 0.125911D+00 0.484766D-03 -0.215227D-04 -0.177118D-03 0.449156D-03 20 0.106622D-01 -0.160100D-03 0.900873D-03 -0.109319D-03 0.705365D-03 21 -0.123863D+00 -0.293661D-02 0.393098D-03 -0.540339D-02 -0.231833D-03 22 0.754887D-04 -0.541317D-01 0.196585D-02 0.113706D-01 0.509311D-03 23 0.104054D-03 0.160374D-02 -0.101189D-01 0.264771D-01 0.735118D-03 24 0.537352D-03 0.143033D-01 0.272745D-01 -0.343626D+00 0.362377D-03 25 -0.245917D-02 -0.260673D+00 0.309610D-01 -0.129431D+00 -0.241374D-02 26 0.280728D-03 0.322879D-01 -0.101979D-01 0.231933D-01 -0.348934D-03 27 0.214711D-02 -0.131569D+00 0.221409D-01 -0.133815D+00 0.146466D-02 11 12 13 14 15 11 0.199065D+00 12 0.657475D-01 0.736310D-01 13 -0.117349D-01 0.289115D-02 0.116152D+00 14 -0.266989D-01 0.722659D-02 -0.107295D+00 0.198896D+00 15 -0.719042D-02 0.427017D-02 0.420980D-01 -0.666178D-01 0.740495D-01 16 0.101446D-02 0.381871D-03 -0.363116D-04 -0.536793D-03 0.263729D-03 17 -0.120489D-02 -0.538524D-03 0.623339D-04 -0.164997D-02 0.346496D-03 18 0.532610D-03 -0.399502D-02 -0.680444D-03 -0.339362D-03 -0.280329D-02 19 0.226634D-04 0.447894D-03 0.246244D-03 -0.483245D-04 0.490903D-03 20 0.679716D-03 0.663666D-03 -0.206869D-03 0.592523D-03 -0.720601D-03 21 -0.482841D-03 0.941926D-03 -0.300966D-03 0.514973D-03 0.491417D-03 22 -0.446901D-03 -0.428009D-03 0.909834D-03 0.435501D-03 -0.452543D-03 23 0.588583D-03 -0.135277D-03 -0.908505D-03 0.675201D-03 -0.332090D-03 24 0.280674D-03 0.215059D-03 0.210640D-03 -0.242960D-03 0.454790D-03 25 0.551452D-03 0.531309D-03 -0.327508D-02 -0.929656D-03 0.101500D-02 26 -0.164408D-02 0.102467D-03 0.591647D-03 -0.120851D-02 -0.269809D-04 27 0.332707D-03 -0.439347D-03 0.214211D-02 -0.656886D-03 -0.514303D-03 16 17 18 19 20 16 0.271443D+00 17 0.364480D-01 0.646884D-02 18 0.136749D+00 0.199968D-01 0.132397D+00 19 -0.127937D-01 -0.111577D-02 0.131514D-01 0.281444D+00 20 -0.226715D-02 0.198703D-02 0.167918D-02 0.263761D-01 0.685236D-02 21 -0.137319D-01 -0.133834D-02 0.871517D-02 -0.134289D+00 -0.114163D-01 22 0.149486D-03 0.812619D-04 0.317429D-03 0.269859D-03 0.743907D-04 23 0.660196D-04 -0.301812D-03 0.334790D-04 -0.129503D-04 0.106271D-02 24 0.120441D-04 0.430947D-04 0.302970D-03 -0.147216D-03 -0.263132D-04 25 0.240059D-03 0.188816D-03 0.129416D-02 0.404549D-03 -0.568948D-04 26 -0.742187D-05 0.960869D-04 -0.204432D-03 -0.719449D-04 -0.303470D-03 27 -0.666178D-03 -0.115790D-03 0.319046D-05 -0.117496D-03 -0.423773D-04 21 22 23 24 25 21 0.126396D+00 22 0.176318D-02 0.496932D-01 23 -0.770483D-04 -0.168467D-02 0.677657D-02 24 -0.549323D-03 -0.167477D-01 -0.282509D-01 0.357931D+00 25 0.187041D-03 0.409517D-02 -0.468276D-03 0.460977D-02 0.272011D+00 26 -0.523219D-04 0.167761D-02 0.200726D-02 0.394249D-03 -0.334319D-01 27 0.493321D-04 -0.223040D-01 0.269866D-02 -0.818449D-02 0.137598D+00 26 27 26 0.604738D-02 27 -0.230137D-01 0.133034D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.479823D+00 2 -0.775310D-01 0.623498D+00 3 -0.202286D+00 -0.422666D-02 0.564353D+00 4 -0.998235D-01 -0.274155D-04 -0.226983D-01 0.116676D+00 5 -0.991294D-01 0.264245D-03 -0.222649D-01 0.713322D-02 0.116152D+00 6 0.332910D-02 -0.263970D+00 0.144313D-02 0.195195D-03 -0.363116D-04 7 0.362739D-02 -0.274133D+00 0.484766D-03 0.449156D-03 0.246244D-03 8 0.396135D-02 -0.545649D-02 -0.541317D-01 0.509311D-03 0.909834D-03 9 -0.119708D-01 0.158233D-02 -0.260673D+00 -0.241374D-02 -0.327508D-02 10 0.347985D-03 -0.388746D-02 0.327738D-02 -0.102634D+00 0.101163D+00 11 -0.572133D-02 0.663807D-01 0.703072D-03 -0.107630D-02 0.369525D-03 12 0.315449D-02 -0.163388D-02 -0.357272D-01 -0.168167D-01 0.179584D-01 13 -0.966085D-01 0.110389D-02 -0.186071D-02 0.107959D+00 -0.117349D-01 14 0.980781D-01 -0.174925D-02 0.326235D-03 0.117187D-01 -0.107295D+00 15 0.114750D-02 -0.361199D-01 -0.450304D-03 -0.241905D-03 0.623339D-04 16 0.239097D-03 -0.247040D-01 -0.160100D-03 0.705365D-03 -0.206869D-03 17 0.497361D-03 0.172161D-03 0.160374D-02 0.735118D-03 -0.908505D-03 18 -0.113471D-02 0.437718D-03 0.322879D-01 -0.348934D-03 0.591647D-03 19 -0.732478D-02 -0.117934D-02 0.700816D-01 -0.382744D-01 -0.357522D-01 20 0.688810D-02 0.112586D-02 0.384285D-02 -0.292840D-02 -0.376353D-02 21 0.620961D-01 0.338872D-01 0.323978D-01 -0.432364D-02 -0.684474D-02 22 -0.355171D-01 -0.181164D-01 0.789539D-02 0.419139D-01 0.289115D-02 23 -0.386274D-01 -0.159060D-01 0.835746D-02 0.276079D-02 0.420980D-01 24 -0.210797D-01 -0.126636D+00 -0.237289D-02 -0.743446D-03 -0.680444D-03 25 0.265470D-01 0.122993D+00 -0.293661D-02 -0.231833D-03 -0.300966D-03 26 -0.543819D-02 0.283497D-02 0.143033D-01 0.362377D-03 0.210640D-03 27 0.124559D-01 0.996326D-03 -0.131569D+00 0.146466D-02 0.214211D-02 6 7 8 9 10 6 0.271443D+00 7 -0.127937D-01 0.281444D+00 8 0.149486D-03 0.269859D-03 0.496932D-01 9 0.240059D-03 0.404549D-03 0.409517D-02 0.272011D+00 10 -0.387237D-03 0.517931D-03 -0.175883D-02 0.336122D-02 0.422212D+00 11 -0.344895D-01 -0.256462D-01 -0.344217D-03 -0.175728D-03 -0.389291D-01 12 0.159646D-03 -0.215227D-04 0.196585D-02 0.309610D-01 -0.389329D-01 13 0.101446D-02 0.226634D-04 -0.446901D-03 0.551452D-03 -0.176326D+00 14 -0.536793D-03 -0.483245D-04 0.435501D-03 -0.929656D-03 -0.176163D+00 15 0.364480D-01 -0.111577D-02 0.812619D-04 0.188816D-03 0.566944D-02 16 -0.226715D-02 0.263761D-01 0.743907D-04 -0.568948D-04 -0.160179D-02 17 0.660196D-04 -0.129503D-04 -0.168467D-02 -0.468276D-03 -0.158920D-02 18 -0.742187D-05 -0.719449D-04 0.167761D-02 -0.334319D-01 0.566134D-02 19 0.465865D-02 -0.527023D-02 0.264055D-01 -0.133449D-01 0.364723D-04 20 -0.128692D+00 0.125911D+00 0.754887D-04 -0.245917D-02 -0.181205D-02 21 0.102461D-02 -0.177118D-03 0.113706D-01 -0.129431D+00 0.251600D-02 22 0.381871D-03 0.447894D-03 -0.428009D-03 0.531309D-03 -0.615821D-01 23 0.263729D-03 0.490903D-03 -0.452543D-03 0.101500D-02 0.637695D-01 24 0.136749D+00 0.131514D-01 0.317429D-03 0.129416D-02 -0.373087D-02 25 -0.137319D-01 -0.134289D+00 0.176318D-02 0.187041D-03 0.174527D-02 26 0.120441D-04 -0.147216D-03 -0.167477D-01 0.460977D-02 0.331233D-03 27 -0.666178D-03 -0.117496D-03 -0.223040D-01 0.137598D+00 -0.127340D-02 11 12 13 14 15 11 0.519630D-01 12 0.177473D-02 0.514608D-01 13 0.232009D-02 0.322100D-02 0.199065D+00 14 0.322173D-02 0.233510D-02 -0.266989D-01 0.198896D+00 15 -0.106219D-01 -0.442798D-03 -0.120489D-02 -0.164997D-02 0.646884D-02 16 -0.101700D-01 0.900873D-03 0.679716D-03 0.592523D-03 0.198703D-02 17 0.899606D-03 -0.101189D-01 0.588583D-03 0.675201D-03 -0.301812D-03 18 -0.458132D-03 -0.101979D-01 -0.164408D-02 -0.120851D-02 0.960869D-04 19 -0.823167D-03 0.461294D-02 -0.612137D-01 0.585304D-01 0.738510D-03 20 0.752492D-02 0.563036D-04 -0.894536D-03 0.296328D-02 -0.188849D-01 21 0.147955D-02 -0.548191D-01 0.288799D-02 -0.137822D-02 -0.247371D-03 22 -0.196158D-01 0.813146D-02 0.657475D-01 0.722659D-02 -0.538524D-03 23 0.186803D-01 -0.790835D-02 -0.719042D-02 -0.666178D-01 0.346496D-03 24 -0.180857D-01 0.118260D-03 0.532610D-03 -0.339362D-03 0.199968D-01 25 0.107135D-01 0.393098D-03 -0.482841D-03 0.514973D-03 -0.133834D-02 26 0.196418D-03 0.272745D-01 0.280674D-03 -0.242960D-03 0.430947D-04 27 -0.700638D-04 0.221409D-01 0.332707D-03 -0.656886D-03 -0.115790D-03 16 17 18 19 20 16 0.685236D-02 17 0.106271D-02 0.677657D-02 18 -0.303470D-03 0.200726D-02 0.604738D-02 19 -0.690126D-03 -0.517997D-03 -0.673332D-03 0.487313D+00 20 0.106622D-01 0.104054D-03 0.280728D-03 -0.237240D+00 0.547062D+00 21 -0.109319D-03 0.264771D-01 0.231933D-01 -0.112447D+00 -0.233810D-01 22 0.663666D-03 -0.135277D-03 0.102467D-03 -0.616793D-01 -0.172875D-01 23 -0.720601D-03 -0.332090D-03 -0.269809D-04 -0.622469D-01 -0.186376D-01 24 0.167918D-02 0.334790D-04 -0.204432D-03 -0.755878D-02 -0.129337D+00 25 -0.114163D-01 -0.770483D-04 -0.523219D-04 -0.677841D-02 -0.123863D+00 26 -0.263132D-04 -0.282509D-01 0.394249D-03 -0.708191D-02 0.537352D-03 27 -0.423773D-04 0.269866D-02 -0.230137D-01 0.771910D-02 0.214711D-02 21 22 23 24 25 21 0.607116D+00 22 0.434307D-02 0.736310D-01 23 0.493623D-02 0.427017D-02 0.740495D-01 24 0.227653D-02 -0.399502D-02 -0.280329D-02 0.132397D+00 25 -0.540339D-02 0.941926D-03 0.491417D-03 0.871517D-02 0.126396D+00 26 -0.343626D+00 0.215059D-03 0.454790D-03 0.302970D-03 -0.549323D-03 27 -0.133815D+00 -0.439347D-03 -0.514303D-03 0.319046D-05 0.493321D-04 26 27 26 0.357931D+00 27 -0.818449D-02 0.133034D+00 Leave Link 716 at Mon Mar 23 10:41:25 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 --- -0.00043 0.00105 0.00964 0.01070 0.01524 Eigenvalues --- 0.04110 0.06296 0.06917 0.06966 0.08273 Eigenvalues --- 0.09443 0.13882 0.14247 0.22974 0.39168 Eigenvalues --- 0.53190 0.61618 0.81030 0.81403 0.86691 Eigenvalues --- 0.91663 Eigenvalue 1 out of range, new value = 0.000426 Eigenvector: 1 X1 -0.00412 Y1 -0.00064 Z1 -0.00255 X2 0.00789 Y2 0.02300 Z2 -0.00125 X3 0.00293 Y3 -0.00911 Z3 0.00867 X4 -0.00236 Y4 -0.01406 Z4 0.02706 X5 0.00329 Y5 -0.00781 Z5 -0.02715 X6 -0.05623 Y6 0.57659 Z6 -0.02221 X7 0.05060 Y7 -0.35741 Z7 0.01294 X8 0.03492 Y8 0.38389 Z8 0.04088 X9 -0.04663 Y9 -0.61365 Z9 -0.04344 Quadratic step=4.361D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.927D-04. Angle between NR and scaled steps= 0.19 degrees. Angle between quadratic step and forces= 73.01 degrees. Linear search not attempted -- first point. TrRot= 0.000258 0.000409 0.000173 -1.565363 -0.000511 1.565141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00835 0.00000 0.00000 -0.00137 -0.00111 0.00724 Y1 0.00057 0.00002 0.00000 -0.00002 0.00039 0.00095 Z1 0.00365 0.00000 0.00000 -0.00082 -0.00065 0.00300 X2 0.00664 -0.00005 0.00000 0.00236 0.00261 0.00925 Y2 0.00330 0.00002 0.00000 0.00659 0.00844 0.01174 Z2 2.81898 -0.00006 0.00000 -0.00052 -0.00036 2.81862 X3 2.51875 -0.00037 0.00000 0.00061 0.00087 2.51962 Y3 -0.00149 0.00004 0.00000 -0.00358 -0.00438 -0.00588 Z3 -1.27058 -0.00025 0.00000 0.00242 0.00261 -1.26798 X4 -1.12523 0.00000 0.00000 -0.00206 -0.00216 -1.12739 Y4 -1.63989 0.00000 0.00000 -0.00289 -0.00258 -1.64247 Z4 -0.68349 0.00000 0.00000 0.00751 0.00851 -0.67497 X5 -1.11737 0.00002 0.00000 0.00208 0.00271 -1.11466 Y5 1.64113 -0.00002 0.00000 -0.00107 -0.00077 1.64036 Z5 -0.69668 0.00001 0.00000 -0.00751 -0.00818 -0.70486 X6 1.75079 -0.00001 0.00000 -0.01727 -0.01693 1.73386 Y6 0.24598 0.00011 0.00000 0.17493 0.17694 0.42292 Z6 3.89721 0.00003 0.00000 -0.00655 -0.00658 3.89063 X7 -1.77231 0.00005 0.00000 0.01572 0.01591 -1.75640 Y7 -0.15883 -0.00007 0.00000 -0.10967 -0.10691 -0.26574 Z7 3.85207 0.00001 0.00000 0.00417 0.00447 3.85655 X8 2.63582 0.00002 0.00000 0.01062 0.01095 2.64678 Y8 0.15848 0.00006 0.00000 0.11354 0.11167 0.27015 Z8 -3.32470 0.00008 0.00000 0.01224 0.01228 -3.31242 X9 4.26868 0.00034 0.00000 -0.01301 -0.01285 4.25583 Y9 -0.23740 -0.00015 0.00000 -0.18215 -0.18279 -0.42019 Z9 -0.20223 0.00018 0.00000 -0.01251 -0.01211 -0.21434 Item Value Threshold Converged? 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HORACE WALPOLE Job cpu time: 0 days 0 hours 4 minutes 58.7 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 23 10:41:30 2009. 0 days 0 hours 3 minutes 21.3 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 23 10:38:14 2009.