Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /tmp/pbs.2430452.cx1/Gau-27782.inp -scrdir=/tmp/pbs.2430452.cx1/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 27783. 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_tschk10 %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 11:29:30 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 0.00493 0.00032 0.00211 6 0.00268 0.00101 1.49178 6 1.33293 -0.00009 -0.67273 1 -0.5942 -0.86755 -0.36347 1 -0.59199 0.86818 -0.36719 1 0.93062 0.07297 2.06433 1 -0.94193 -0.0457 2.03739 1 1.39307 0.04668 -1.76206 1 2.26302 -0.06939 -0.10322 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 11:29:31 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 11:29:33 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 0.004934 0.000322 0.002109 2 6 0 0.002684 0.001006 1.491784 3 6 0 1.332926 -0.000086 -0.672734 4 1 0 -0.594201 -0.867546 -0.363471 5 1 0 -0.591991 0.868181 -0.367191 6 1 0 0.930621 0.072970 2.064326 7 1 0 -0.941928 -0.045702 2.037391 8 1 0 1.393069 0.046678 -1.762060 9 1 0 2.263019 -0.069385 -0.103223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489677 0.000000 3 C 1.489623 2.540607 0.000000 4 H 1.116157 2.133688 2.135872 0.000000 5 H 1.116190 2.135748 2.133670 1.735732 0.000000 6 H 2.261617 1.092726 2.767433 3.017259 2.977076 7 H 2.245226 1.091861 3.538618 2.561343 2.596084 8 H 2.245297 3.538751 1.091987 2.596363 2.561443 9 H 2.261615 2.767330 1.092803 2.978002 3.016586 6 7 8 9 6 H 0.000000 7 H 1.876499 0.000000 8 H 3.854320 4.460557 0.000000 9 H 2.548297 3.854150 1.876706 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): 38.3275472 9.4384471 7.9380791 Leave Link 202 at Mon Mar 23 11:29:34 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 69.0624278075 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 11:29:36 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 11:29:37 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 23 11:29:39 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_tschk10.chk Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9848 Leave Link 401 at Mon Mar 23 11:29:40 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= -117.803164895126 DIIS: error= 1.70D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803164895126 IErMin= 1 ErrMin= 1.70D-05 ErrMax= 1.70D-05 EMaxC= 1.00D-01 BMatC= 1.60D-07 BMatP= 1.60D-07 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=6.02D-06 MaxDP=1.13D-04 OVMax= 1.53D-04 Cycle 2 Pass 1 IDiag 1: E= -117.803164968719 Delta-E= -0.000000073593 Rises=F Damp=F DIIS: error= 3.18D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803164968719 IErMin= 2 ErrMin= 3.18D-06 ErrMax= 3.18D-06 EMaxC= 1.00D-01 BMatC= 6.21D-09 BMatP= 1.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.366D-02 0.996D+00 Coeff: 0.366D-02 0.996D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=1.99D-05 DE=-7.36D-08 OVMax= 3.50D-05 Cycle 3 Pass 1 IDiag 1: E= -117.803164971623 Delta-E= -0.000000002904 Rises=F Damp=F DIIS: error= 2.71D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803164971623 IErMin= 3 ErrMin= 2.71D-06 ErrMax= 2.71D-06 EMaxC= 1.00D-01 BMatC= 2.55D-09 BMatP= 6.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.301D-01 0.359D+00 0.671D+00 Coeff: -0.301D-01 0.359D+00 0.671D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=5.20D-07 MaxDP=1.01D-05 DE=-2.90D-09 OVMax= 1.34D-05 Cycle 4 Pass 1 IDiag 1: E= -117.803164972428 Delta-E= -0.000000000805 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803164972428 IErMin= 4 ErrMin= 1.02D-06 ErrMax= 1.02D-06 EMaxC= 1.00D-01 BMatC= 3.46D-10 BMatP= 2.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-01-0.218D-01 0.238D+00 0.796D+00 Coeff: -0.118D-01-0.218D-01 0.238D+00 0.796D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.22D-07 MaxDP=5.08D-06 DE=-8.05D-10 OVMax= 6.61D-06 Cycle 5 Pass 1 IDiag 1: E= -117.803164972564 Delta-E= -0.000000000136 Rises=F Damp=F DIIS: error= 1.82D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803164972564 IErMin= 5 ErrMin= 1.82D-07 ErrMax= 1.82D-07 EMaxC= 1.00D-01 BMatC= 1.73D-11 BMatP= 3.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-02-0.460D-01-0.372D-01 0.129D+00 0.952D+00 Coeff: 0.140D-02-0.460D-01-0.372D-01 0.129D+00 0.952D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=7.15D-08 MaxDP=1.66D-06 DE=-1.36D-10 OVMax= 2.13D-06 Cycle 6 Pass 1 IDiag 1: E= -117.803164972573 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 8.22D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803164972573 IErMin= 6 ErrMin= 8.22D-08 ErrMax= 8.22D-08 EMaxC= 1.00D-01 BMatC= 2.10D-12 BMatP= 1.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-02-0.160D-01-0.245D-01 0.120D-01 0.368D+00 0.659D+00 Coeff: 0.107D-02-0.160D-01-0.245D-01 0.120D-01 0.368D+00 0.659D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.37D-08 MaxDP=2.77D-07 DE=-8.90D-12 OVMax= 3.19D-07 Cycle 7 Pass 1 IDiag 1: E= -117.803164972574 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.59D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803164972574 IErMin= 7 ErrMin= 2.59D-08 ErrMax= 2.59D-08 EMaxC= 1.00D-01 BMatC= 2.06D-13 BMatP= 2.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-03-0.165D-02-0.597D-02-0.861D-02 0.554D-01 0.266D+00 Coeff-Com: 0.694D+00 Coeff: 0.274D-03-0.165D-02-0.597D-02-0.861D-02 0.554D-01 0.266D+00 Coeff: 0.694D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.38D-09 MaxDP=6.09D-08 DE=-4.55D-13 OVMax= 7.74D-08 SCF Done: E(UB+HF-LYP) = -117.803164973 A.U. after 7 cycles Convg = 0.3377D-08 -V/T = 2.0085 S**2 = 0.9848 KE= 1.168071023485D+02 PE=-4.102552476634D+02 EE= 1.065825525348D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9848, after 0.0524 Leave Link 502 at Mon Mar 23 11:29:55 2009, MaxMem= 157286400 cpu: 13.0 (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 11:29:56 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 11:29:58 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 Mon Mar 23 11:29:59 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 11:30:57 2009, MaxMem= 157286400 cpu: 56.3 (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. 9 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.99D-15 Conv= 1.00D-12. Inverted reduced A of dimension 174 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 Mon Mar 23 11:31:50 2009, MaxMem= 157286400 cpu: 52.0 (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. ********************************************************************** Alpha occ. eigenvalues -- -10.20009 -10.19057 -10.17673 -0.77968 -0.65045 Alpha occ. eigenvalues -- -0.56783 -0.45161 -0.42094 -0.41431 -0.36356 Alpha occ. eigenvalues -- -0.35674 -0.20178 Alpha virt. eigenvalues -- -0.04626 0.07168 0.09432 0.10991 0.13063 Alpha virt. eigenvalues -- 0.13956 0.16037 0.22543 0.29789 0.40588 Alpha virt. eigenvalues -- 0.42839 0.48345 0.48545 0.50867 0.53808 Alpha virt. eigenvalues -- 0.56046 0.56977 0.63821 0.64468 0.66246 Alpha virt. eigenvalues -- 0.66311 0.68088 0.70040 0.85693 0.86907 Alpha virt. eigenvalues -- 0.91219 0.94703 0.97237 1.01713 1.27186 Alpha virt. eigenvalues -- 1.30738 1.35518 1.38596 1.41291 1.45381 Alpha virt. eigenvalues -- 1.46470 1.48981 1.57865 1.58057 1.65098 Alpha virt. eigenvalues -- 1.66506 1.69483 1.72486 1.77567 1.79120 Alpha virt. eigenvalues -- 1.86680 1.87253 1.97095 2.02971 2.05829 Alpha virt. eigenvalues -- 2.16149 2.17231 2.21255 2.24015 2.38330 Alpha virt. eigenvalues -- 2.48764 2.51842 2.57343 2.57946 2.82044 Beta occ. eigenvalues -- -10.20008 -10.19058 -10.17672 -0.77968 -0.65044 Beta occ. eigenvalues -- -0.56784 -0.45160 -0.42094 -0.41432 -0.36357 Beta occ. eigenvalues -- -0.35673 -0.20178 Beta virt. eigenvalues -- -0.04626 0.07168 0.09430 0.10992 0.13062 Beta virt. eigenvalues -- 0.13956 0.16037 0.22544 0.29789 0.40588 Beta virt. eigenvalues -- 0.42839 0.48343 0.48546 0.50869 0.53808 Beta virt. eigenvalues -- 0.56046 0.56977 0.63821 0.64468 0.66247 Beta virt. eigenvalues -- 0.66310 0.68089 0.70041 0.85693 0.86907 Beta virt. eigenvalues -- 0.91219 0.94705 0.97233 1.01716 1.27186 Beta virt. eigenvalues -- 1.30739 1.35521 1.38590 1.41286 1.45388 Beta virt. eigenvalues -- 1.46469 1.48982 1.57863 1.58059 1.65098 Beta virt. eigenvalues -- 1.66505 1.69483 1.72486 1.77566 1.79122 Beta virt. eigenvalues -- 1.86681 1.87252 1.97093 2.02971 2.05831 Beta virt. eigenvalues -- 2.16149 2.17230 2.21254 2.24017 2.38330 Beta virt. eigenvalues -- 2.48764 2.51841 2.57331 2.57959 2.82044 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.504728 0.444286 0.444299 0.367030 0.367011 -0.034047 2 C 0.444286 4.977449 -0.052667 -0.032830 -0.036470 0.396149 3 C 0.444299 -0.052667 4.977454 -0.036448 -0.032851 -0.009820 4 H 0.367030 -0.032830 -0.036448 0.699600 -0.039397 0.005712 5 H 0.367011 -0.036470 -0.032851 -0.039397 0.699653 0.004472 6 H -0.034047 0.396149 -0.009820 0.005712 0.004472 0.651490 7 H -0.012141 0.375466 0.005442 -0.004247 -0.002673 -0.044652 8 H -0.012158 0.005443 0.375449 -0.002676 -0.004239 0.000373 9 H -0.034049 -0.009821 0.396142 0.004485 0.005701 0.004465 7 8 9 1 C -0.012141 -0.012158 -0.034049 2 C 0.375466 0.005443 -0.009821 3 C 0.005442 0.375449 0.396142 4 H -0.004247 -0.002676 0.004485 5 H -0.002673 -0.004239 0.005701 6 H -0.044652 0.000373 0.004465 7 H 0.663011 -0.000408 0.000373 8 H -0.000408 0.663011 -0.044649 9 H 0.000373 -0.044649 0.651495 Mulliken atomic charges: 1 1 C -0.034959 2 C -0.067003 3 C -0.066999 4 H 0.038770 5 H 0.038793 6 H 0.025857 7 H 0.019829 8 H 0.019855 9 H 0.025858 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.042604 2 C -0.021318 3 C -0.021286 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 0.000024 -0.039632 0.039622 -0.000145 0.000145 -0.000162 2 C -0.039632 1.121650 0.000000 -0.022977 -0.028443 0.006647 3 C 0.039622 0.000000 -1.121643 0.028406 0.023013 0.000514 4 H -0.000145 -0.022977 0.028406 -0.011440 0.000011 -0.000312 5 H 0.000145 -0.028443 0.023013 0.000011 0.011387 0.000026 6 H -0.000162 0.006647 0.000514 -0.000312 0.000026 -0.050427 7 H -0.002043 0.008557 -0.000178 -0.000043 0.000156 0.003349 8 H 0.002042 0.000178 -0.008558 -0.000168 0.000057 -0.000035 9 H 0.000162 -0.000513 -0.006649 -0.000029 0.000315 -0.000001 7 8 9 1 C -0.002043 0.002042 0.000162 2 C 0.008557 0.000178 -0.000513 3 C -0.000178 -0.008558 -0.006649 4 H -0.000043 -0.000168 -0.000029 5 H 0.000156 0.000057 0.000315 6 H 0.003349 -0.000035 -0.000001 7 H -0.049098 0.000000 0.000034 8 H 0.000000 0.049106 -0.003347 9 H 0.000034 -0.003347 0.050439 Mulliken atomic spin densities: 1 1 C 0.000015 2 C 1.045468 3 C -1.045473 4 H -0.006697 5 H 0.006667 6 H -0.040400 7 H -0.039266 8 H 0.039275 9 H 0.040411 Sum of Mulliken spin densities= 0.00000 APT atomic charges: 1 1 C 0.059041 2 C -0.024843 3 C -0.024791 4 H -0.030586 5 H -0.030648 6 H 0.018704 7 H 0.007228 8 H 0.007216 9 H 0.018677 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.002192 2 C 0.001090 3 C 0.001102 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): = 222.7023 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3319 Y= 0.0016 Z= -0.2039 Tot= 0.3895 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.6800 YY= -21.7272 ZZ= -20.0754 XY= 0.0171 XZ= 0.3910 YZ= -0.0210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8142 YY= -1.2330 ZZ= 0.4188 XY= 0.0171 XZ= 0.3910 YZ= -0.0210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.2134 YYY= -0.0330 ZZZ= -17.7900 XYY= -10.7336 XXY= -0.2083 XXZ= -3.4944 XZZ= -8.5377 YZZ= 0.1980 YYZ= -6.5763 XYZ= 0.1051 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -117.8977 YYYY= -30.5078 ZZZZ= -157.8396 XXXY= -0.4964 XXXZ= 21.6423 YYYX= -0.0547 YYYZ= 0.0363 ZZZX= 17.9134 ZZZY= 0.0062 XXYY= -27.5734 XXZZ= -44.1375 YYZZ= -35.4190 XXYZ= -0.0544 YYXZ= 7.7713 ZZXY= 0.5114 N-N= 6.906242780746D+01 E-N=-4.102552480943D+02 KE= 1.168071023485D+02 Exact polarizability: 36.204 0.151 21.900 -2.630 -0.231 38.868 Approx polarizability: 46.265 0.225 30.346 -0.815 -0.349 47.092 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00001 0.00544 0.00194 0.00182 2 C(13) 0.12389 69.63579 24.84778 23.22800 3 C(13) -0.12386 -69.62391 -24.84354 -23.22404 4 H(1) -0.00304 -6.79064 -2.42307 -2.26511 5 H(1) 0.00303 6.76334 2.41333 2.25601 6 H(1) -0.01309 -29.25156 -10.43768 -9.75727 7 H(1) -0.01261 -28.18266 -10.05627 -9.40072 8 H(1) 0.01261 28.18716 10.05788 9.40222 9 H(1) 0.01309 29.25826 10.44007 9.75951 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.024020 0.000009 0.024010 2 Atom -0.527779 1.078520 -0.550740 3 Atom 0.539237 -1.078864 0.539627 4 Atom -0.019576 0.000024 0.019552 5 Atom -0.019988 -0.000023 0.020011 6 Atom 0.040309 0.003642 -0.043951 7 Atom 0.039884 0.000173 -0.040057 8 Atom 0.070561 -0.000173 -0.070387 9 Atom -0.027345 -0.003611 0.030956 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001666 0.012163 -0.001071 2 Atom -0.100592 0.008705 -0.013498 3 Atom -0.054995 -0.014240 -0.082412 4 Atom -0.004362 0.010459 0.006971 5 Atom 0.004236 0.009574 -0.007025 6 Atom 0.003320 0.067123 0.004060 7 Atom 0.001108 -0.058093 -0.003732 8 Atom -0.002726 0.002184 0.002696 9 Atom 0.004969 -0.073703 0.001004 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0270 -3.622 -1.293 -1.208 0.9717 0.0508 -0.2306 1 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0371 0.9973 0.0633 Bcc 0.0270 3.622 1.292 1.208 0.2332 -0.0529 0.9710 Baa -0.5540 -74.335 -26.525 -24.796 -0.3666 -0.0149 0.9302 2 C(13) Bbb -0.5310 -71.250 -25.424 -23.766 0.9283 0.0611 0.3668 Bcc 1.0849 145.585 51.948 48.562 -0.0623 0.9980 -0.0086 Baa -1.0850 -145.591 -51.950 -48.564 0.0342 0.9981 0.0509 3 C(13) Bbb 0.5310 71.252 25.424 23.767 0.7466 -0.0594 0.6627 Bcc 0.5540 74.339 26.526 24.797 -0.6644 -0.0153 0.7472 Baa -0.0237 -12.656 -4.516 -4.222 0.9315 0.2490 -0.2652 4 H(1) Bbb 0.0001 0.065 0.023 0.022 -0.3004 0.9377 -0.1747 Bcc 0.0236 12.591 4.493 4.200 0.2052 0.2424 0.9482 Baa -0.0236 -12.581 -4.489 -4.197 0.9388 -0.2420 -0.2452 5 H(1) Bbb -0.0001 -0.066 -0.023 -0.022 0.2910 0.9379 0.1889 Bcc 0.0237 12.647 4.513 4.219 0.1843 -0.2487 0.9509 Baa -0.0811 -43.279 -15.443 -14.436 -0.4832 -0.0230 0.8752 6 H(1) Bbb 0.0034 1.796 0.641 0.599 -0.0685 0.9976 -0.0116 Bcc 0.0777 41.483 14.802 13.837 0.8728 0.0656 0.4836 Baa -0.0707 -37.729 -13.462 -12.585 0.4644 0.0393 0.8848 7 H(1) Bbb 0.0002 0.095 0.034 0.032 -0.0525 0.9985 -0.0168 Bcc 0.0705 37.634 13.429 12.553 0.8841 0.0386 -0.4657 Baa -0.0705 -37.630 -13.427 -12.552 -0.0162 -0.0389 0.9991 8 H(1) Bbb -0.0002 -0.090 -0.032 -0.030 0.0373 0.9985 0.0395 Bcc 0.0707 37.720 13.459 12.582 0.9992 -0.0379 0.0147 Baa -0.0777 -41.482 -14.802 -13.837 0.8258 -0.0629 0.5605 9 H(1) Bbb -0.0034 -1.794 -0.640 -0.598 0.0390 0.9977 0.0546 Bcc 0.0811 43.276 15.442 14.435 -0.5626 -0.0232 0.8264 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Mar 23 11:31:52 2009, MaxMem= 157286400 cpu: 0.2 (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 11:31:54 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 11:31:55 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 11:32:47 2009, MaxMem= 157286400 cpu: 49.9 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.30578281D-01 6.34298478D-04-8.02076919D-02 Polarizability= 3.62035975D+01 1.51468961D-01 2.19004216D+01 -2.63021934D+00-2.30740360D-01 3.88679555D+01 Full mass-weighted force constant matrix: Low frequencies --- -107.2669 -28.3022 -2.3336 -0.0014 -0.0010 -0.0003 Low frequencies --- 9.9745 143.5677 365.9185 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.3796457 34.7797581 0.2115171 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 -- -107.2360 143.5657 365.9140 Red. masses -- 1.0093 1.1322 2.0316 Frc consts -- 0.0068 0.0137 0.1603 IR Inten -- 0.0125 18.7880 0.4198 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.05 0.00 0.16 0.00 0.10 2 6 0.00 0.01 0.00 0.00 -0.07 0.00 -0.14 0.00 0.10 3 6 0.00 -0.01 0.00 0.00 -0.07 0.00 0.02 0.00 -0.17 4 1 -0.01 0.00 0.01 -0.18 0.23 -0.11 0.14 0.02 0.08 5 1 0.01 0.00 -0.02 0.17 0.23 0.11 0.13 -0.02 0.08 6 1 -0.03 0.60 -0.01 -0.04 0.54 -0.01 -0.33 0.03 0.40 7 1 0.03 -0.39 0.01 0.01 -0.30 0.00 -0.32 -0.01 -0.22 8 1 0.02 0.38 0.02 -0.01 -0.31 -0.01 -0.34 0.00 -0.19 9 1 -0.03 -0.58 -0.02 0.02 0.56 0.04 0.21 -0.03 -0.48 4 5 6 A A A Frequencies -- 414.5708 417.3602 783.7158 Red. masses -- 1.2792 1.1020 1.7739 Frc consts -- 0.1295 0.1131 0.6419 IR Inten -- 1.2220 64.3546 1.8735 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.05 0.00 0.00 0.22 0.00 2 6 -0.01 0.12 0.00 0.00 0.04 0.00 0.02 -0.10 0.00 3 6 0.00 -0.10 -0.01 0.00 0.07 0.01 -0.01 -0.10 -0.01 4 1 -0.03 0.00 0.09 0.09 -0.04 0.04 0.49 -0.29 0.34 5 1 0.04 -0.01 -0.09 -0.09 -0.04 -0.05 -0.52 -0.29 -0.28 6 1 0.02 -0.42 0.02 0.01 -0.20 0.01 -0.05 0.11 0.08 7 1 0.03 -0.65 0.01 0.03 -0.58 0.01 -0.04 0.06 -0.08 8 1 0.01 0.48 0.02 -0.02 -0.71 -0.03 0.08 0.06 0.00 9 1 0.02 0.35 0.01 -0.02 -0.29 -0.01 -0.05 0.11 0.08 7 8 9 A A A Frequencies -- 890.5388 897.7352 1108.6453 Red. masses -- 1.1636 2.5579 1.1834 Frc consts -- 0.5437 1.2146 0.8570 IR Inten -- 0.0430 0.7732 1.2532 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.02 0.12 0.00 0.08 -0.07 0.00 -0.05 2 6 -0.08 -0.02 -0.02 0.09 0.00 -0.23 0.04 -0.04 0.03 3 6 0.05 -0.02 0.06 -0.16 0.00 0.18 0.04 0.04 0.03 4 1 0.18 -0.03 -0.17 0.08 0.02 0.08 -0.38 -0.02 0.52 5 1 0.07 -0.03 -0.24 0.10 -0.02 0.04 0.30 0.02 -0.58 6 1 0.18 0.02 -0.44 -0.11 -0.01 0.07 -0.08 -0.01 0.22 7 1 0.17 0.02 0.41 -0.13 -0.01 -0.63 -0.04 0.02 -0.11 8 1 -0.45 0.02 0.03 -0.60 0.01 0.17 -0.12 -0.02 0.01 9 1 0.31 0.02 -0.36 0.00 0.01 -0.11 0.16 0.01 -0.17 10 11 12 A A A Frequencies -- 1129.7491 1130.5647 1334.3322 Red. masses -- 1.8662 1.5883 1.6796 Frc consts -- 1.4034 1.1961 1.7619 IR Inten -- 0.1407 3.2786 1.4580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.17 0.16 0.00 0.07 -0.12 0.00 0.20 2 6 -0.04 0.00 -0.15 -0.09 -0.03 -0.03 0.05 0.00 -0.02 3 6 0.13 0.00 -0.05 -0.10 0.03 -0.05 0.00 0.00 -0.05 4 1 -0.32 0.01 0.56 -0.11 0.05 0.36 0.30 0.00 -0.51 5 1 -0.27 -0.01 0.45 0.35 -0.05 -0.37 0.31 0.00 -0.50 6 1 0.06 0.00 -0.34 0.14 0.01 -0.40 0.04 0.00 -0.03 7 1 -0.02 -0.01 -0.13 0.09 0.02 0.25 -0.11 -0.01 -0.32 8 1 0.19 -0.01 -0.05 0.23 -0.02 -0.03 0.34 -0.01 -0.04 9 1 0.19 0.00 -0.12 -0.35 -0.01 0.34 0.01 0.00 -0.05 13 14 15 A A A Frequencies -- 1386.0665 1427.5952 1449.0831 Red. masses -- 1.0557 1.2749 1.1774 Frc consts -- 1.1949 1.5309 1.4567 IR Inten -- 6.7442 0.1319 0.0647 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 -0.01 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 0.08 0.00 -0.05 0.08 0.00 -0.03 4 1 -0.46 0.45 -0.28 0.04 0.00 -0.06 0.00 -0.03 0.00 5 1 -0.47 -0.45 -0.28 0.04 0.00 -0.06 0.00 0.03 0.00 6 1 0.00 0.00 0.01 -0.29 -0.01 0.41 0.29 0.01 -0.39 7 1 -0.01 0.00 -0.02 0.27 0.02 0.37 -0.29 -0.02 -0.44 8 1 -0.03 0.00 0.00 -0.47 0.02 -0.07 -0.50 0.02 -0.06 9 1 0.01 0.00 0.00 -0.24 -0.01 0.47 -0.21 -0.01 0.42 16 17 18 A A A Frequencies -- 2899.1869 2910.2008 3140.0409 Red. masses -- 1.0925 1.0600 1.0509 Frc consts -- 5.4105 5.2894 6.1052 IR Inten -- 23.2240 23.0792 16.4697 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 -0.06 0.00 -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 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 -0.02 4 1 0.38 0.52 0.23 0.37 0.58 0.22 0.00 0.00 0.00 5 1 -0.40 0.55 -0.24 0.35 -0.56 0.22 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.33 0.03 0.19 7 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.32 -0.02 0.17 8 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.58 9 1 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.52 0.04 -0.33 19 20 21 A A A Frequencies -- 3142.7779 3251.7882 3253.1611 Red. masses -- 1.0517 1.1191 1.1187 Frc consts -- 6.1203 6.9723 6.9757 IR Inten -- 4.8015 9.7804 13.5268 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 0.05 -0.02 0.00 0.00 0.10 0.01 0.00 3 6 0.03 0.00 -0.01 0.04 -0.01 0.09 0.01 0.00 0.02 4 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 5 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.01 6 1 -0.53 -0.04 -0.31 0.13 0.01 0.08 -0.56 -0.04 -0.35 7 1 0.51 0.03 -0.28 0.15 0.01 -0.09 -0.61 -0.03 0.36 8 1 -0.02 -0.02 0.36 0.04 0.03 -0.70 0.01 0.01 -0.17 9 1 -0.32 0.02 -0.20 -0.57 0.04 -0.34 -0.14 0.01 -0.08 ------------------- - 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 -- 47.08731 191.21167 227.35238 X -0.52359 0.85197 -0.00053 Y -0.00024 0.00047 1.00000 Z 0.85197 0.52359 -0.00004 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.83943 0.45297 0.38097 Rotational constants (GHZ): 38.32755 9.43845 7.93808 1 imaginary frequencies ignored. Zero-point vibrational energy 188271.8 (Joules/Mol) 44.99805 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 206.56 526.47 596.47 600.49 1127.59 (Kelvin) 1281.29 1291.64 1595.09 1625.46 1626.63 1919.80 1994.24 2053.99 2084.90 4171.28 4187.12 4517.81 4521.75 4678.59 4680.57 Zero-point correction= 0.071709 (Hartree/Particle) Thermal correction to Energy= 0.076421 Thermal correction to Enthalpy= 0.077365 Thermal correction to Gibbs Free Energy= 0.046105 Sum of electronic and zero-point Energies= -117.731456 Sum of electronic and thermal Energies= -117.726744 Sum of electronic and thermal Enthalpies= -117.725800 Sum of electronic and thermal Free Energies= -117.757060 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 47.955 15.192 65.792 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.136 Rotational 0.889 2.981 22.242 Vibrational 46.177 9.230 6.415 Vibration 1 0.616 1.910 2.756 Vibration 2 0.739 1.542 1.097 Vibration 3 0.778 1.439 0.911 Vibration 4 0.780 1.433 0.901 Q Log10(Q) Ln(Q) Total Bot 0.621217D-21 -21.206757 -48.830362 Total V=0 0.598416D+12 11.777004 27.117553 Vib (Bot) 0.357916D-32 -32.446219 -74.710180 Vib (Bot) 1 0.141495D+01 0.150740 0.347092 Vib (Bot) 2 0.498929D+00 -0.301962 -0.695292 Vib (Bot) 3 0.425296D+00 -0.371309 -0.854970 Vib (Bot) 4 0.421561D+00 -0.375139 -0.863790 Vib (V=0) 0.344779D+01 0.537541 1.237735 Vib (V=0) 1 0.200069D+01 0.301180 0.693493 Vib (V=0) 2 0.120635D+01 0.081473 0.187599 Vib (V=0) 3 0.115641D+01 0.063113 0.145322 Vib (V=0) 4 0.115400D+01 0.062205 0.143233 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107166D+08 7.030057 16.187304 Rotational 0.161959D+05 4.209405 9.692514 IRC ts1 checked article IR Spectrum 33 33 22 111 1 111 22 11 98 443 3 111 88 7 44 3 1 55 44 19 428 3 330 99 8 11 6 4 32 30 09 986 4 109 81 4 75 6 4 XX XX XX XXX X XXX X X XX X X XX X 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 -0.000016293 -0.000004549 0.000001744 2 6 0.000054783 0.000028813 -0.000023404 3 6 0.000082192 -0.000007929 -0.000002303 4 1 -0.000001482 -0.000001210 0.000001221 5 1 0.000000478 0.000002682 -0.000002068 6 1 -0.000020125 0.000059423 -0.000005627 7 1 -0.000034249 -0.000052935 0.000016698 8 1 -0.000002153 0.000036722 0.000048584 9 1 -0.000063151 -0.000061017 -0.000034844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082192 RMS 0.000034625 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000016( 1) -0.000005( 10) 0.000002( 19) 2 C 0.000055( 2) 0.000029( 11) -0.000023( 20) 3 C 0.000082( 3) -0.000008( 12) -0.000002( 21) 4 H -0.000001( 4) -0.000001( 13) 0.000001( 22) 5 H 0.000000( 5) 0.000003( 14) -0.000002( 23) 6 H -0.000020( 6) 0.000059( 15) -0.000006( 24) 7 H -0.000034( 7) -0.000053( 16) 0.000017( 25) 8 H -0.000002( 8) 0.000037( 17) 0.000049( 26) 9 H -0.000063( 9) -0.000061( 18) -0.000035( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000082192 RMS 0.000034625 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.480099D+00 2 0.166462D-03 0.420972D+00 3 -0.765256D-02 0.248505D-04 0.487871D+00 4 -0.778381D-01 -0.216365D-02 -0.101513D-02 0.628687D+00 5 -0.320498D-02 -0.384786D-01 -0.493369D-03 0.369954D-01 0.462629D-01 6 0.721296D-02 -0.955784D-03 -0.237425D+00 0.176044D-02 0.451376D-02 7 -0.202352D+00 0.179957D-02 0.702457D-01 -0.427874D-02 0.399916D-03 8 0.175034D-02 -0.384803D-01 0.258919D-02 -0.922496D-03 0.175432D-02 9 0.621189D-01 0.141569D-02 -0.112862D+00 0.339244D-01 0.829804D-03 10 -0.996570D-01 -0.102365D+00 -0.377632D-01 0.613180D-04 -0.921963D-03 11 -0.970025D-01 -0.176051D+00 -0.607209D-01 0.126552D-02 0.258610D-02 12 -0.362485D-01 -0.621608D-01 -0.618216D-01 -0.176352D-01 -0.192758D-01 13 -0.993153D-01 0.101596D+00 -0.363534D-01 0.224467D-03 0.524233D-03 14 0.978706D-01 -0.175982D+00 0.592046D-01 -0.162611D-02 0.308047D-02 15 -0.379876D-01 0.633589D-01 -0.621077D-01 -0.163940D-01 0.187663D-01 16 0.341405D-02 -0.217285D-03 0.470900D-02 -0.266651D+00 -0.194180D-01 17 0.653194D-03 0.571155D-02 0.428313D-03 -0.203811D-01 -0.718939D-02 18 -0.211447D-01 -0.210542D-02 -0.755960D-02 -0.127764D+00 -0.102223D-01 19 0.360949D-02 0.290283D-03 -0.527028D-02 -0.276282D+00 -0.140858D-01 20 0.135778D-03 -0.169280D-02 -0.363341D-03 -0.135159D-01 -0.847719D-02 21 0.266636D-01 0.950434D-03 -0.675295D-02 0.123267D+00 0.580781D-02 22 0.401537D-02 -0.973312D-03 0.264836D-01 -0.548945D-02 -0.190090D-03 23 0.271009D-03 -0.167930D-02 -0.284755D-03 0.955540D-04 0.924441D-03 24 -0.547620D-02 0.178597D-03 -0.712276D-02 0.282635D-02 0.108282D-03 25 -0.119751D-01 0.186642D-02 -0.133839D-01 0.156630D-02 -0.987655D-04 26 -0.639871D-03 0.568040D-02 -0.384502D-03 0.252767D-03 -0.463102D-03 27 0.125141D-01 -0.706476D-03 0.778037D-02 0.102986D-02 -0.344854D-04 6 7 8 9 10 6 0.547657D+00 7 0.376809D-02 0.565348D+00 8 0.276820D-04 -0.198251D-01 0.461265D-01 9 -0.233837D-01 0.337910D-01 -0.304622D-01 0.610353D+00 10 -0.310344D-02 -0.226211D-01 -0.169614D-01 -0.487582D-02 0.116549D+00 11 -0.133289D-02 -0.150314D-02 0.307942D-02 0.256693D-02 0.107786D+00 12 -0.176193D-01 0.801559D-02 0.802171D-02 0.448177D-02 0.420257D-01 13 -0.356573D-02 -0.223825D-01 0.175930D-01 -0.628248D-02 0.712539D-02 14 0.249158D-02 0.641037D-03 0.259301D-02 -0.172179D-02 0.117169D-01 15 -0.183796D-01 0.827779D-02 -0.789156D-02 0.481391D-02 0.275777D-02 16 -0.129800D+00 0.144983D-02 0.892194D-04 0.104182D-02 0.130800D-03 17 -0.107081D-01 -0.255797D-03 -0.448898D-03 -0.143102D-03 -0.204255D-03 18 -0.129884D+00 -0.240844D-02 0.682468D-04 0.226138D-02 -0.739921D-03 19 0.126152D+00 0.475059D-03 -0.125816D-04 -0.194913D-03 0.421274D-03 20 0.574810D-02 -0.920756D-04 0.925342D-03 -0.624726D-04 0.605454D-03 21 -0.123666D+00 -0.296660D-02 0.216612D-03 -0.541709D-02 -0.251536D-03 22 0.535545D-04 -0.541993D-01 0.110972D-02 0.107760D-01 0.612980D-03 23 0.576035D-04 0.909760D-03 -0.849429D-02 0.146481D-01 0.789054D-03 24 0.547400D-03 0.137011D-01 0.151000D-01 -0.345326D+00 0.337519D-03 25 -0.247786D-02 -0.261439D+00 0.171794D-01 -0.130299D+00 -0.262268D-02 26 0.158066D-03 0.179258D-01 -0.705510D-02 0.129291D-01 -0.444730D-03 27 0.215268D-02 -0.132424D+00 0.123303D-01 -0.134922D+00 0.161286D-02 11 12 13 14 15 11 0.198850D+00 12 0.659840D-01 0.737290D-01 13 -0.117221D-01 0.282829D-02 0.116302D+00 14 -0.267966D-01 0.721415D-02 -0.107464D+00 0.198777D+00 15 -0.720056D-02 0.429906D-02 0.421231D-01 -0.664499D-01 0.739346D-01 16 0.935372D-03 0.358510D-03 0.000000D+00 -0.663297D-03 0.288262D-03 17 -0.135865D-02 -0.541951D-03 0.109351D-03 -0.160711D-02 0.434243D-03 18 0.507785D-03 -0.374472D-02 -0.707361D-03 -0.398819D-03 -0.308056D-02 19 0.264874D-04 0.461807D-03 0.311969D-03 -0.430895D-04 0.485016D-03 20 0.667568D-03 0.686920D-03 -0.329976D-03 0.624746D-03 -0.723277D-03 21 -0.493694D-03 0.853807D-03 -0.288673D-03 0.510074D-03 0.608316D-03 22 -0.445847D-03 -0.435136D-03 0.832941D-03 0.441541D-03 -0.447600D-03 23 0.619613D-03 -0.268470D-04 -0.883564D-03 0.664668D-03 -0.233832D-03 24 0.274145D-03 0.284231D-03 0.252577D-03 -0.251562D-03 0.416217D-03 25 0.660423D-03 0.628926D-03 -0.309893D-02 -0.873522D-03 0.897285D-03 26 -0.159659D-02 0.986360D-04 0.576806D-03 -0.135396D-02 -0.602570D-04 27 0.415266D-03 -0.462208D-03 0.199369D-02 -0.598252D-03 -0.504238D-03 16 17 18 19 20 16 0.274200D+00 17 0.205294D-01 0.295437D-02 18 0.137913D+00 0.113125D-01 0.132966D+00 19 -0.129520D-01 -0.603579D-03 0.131973D-01 0.283729D+00 20 -0.128679D-02 0.213427D-02 0.936249D-03 0.144749D-01 0.506637D-02 21 -0.138293D-01 -0.735544D-03 0.872162D-02 -0.134560D+00 -0.618385D-02 22 0.150821D-03 0.461811D-04 0.328436D-03 0.273207D-03 0.407478D-04 23 0.377497D-04 -0.310473D-03 0.193699D-04 -0.623871D-05 0.106308D-02 24 0.146028D-04 0.246718D-04 0.307532D-03 -0.152940D-03 -0.143859D-04 25 0.256512D-03 0.106562D-03 0.132491D-02 0.413827D-03 -0.320503D-04 26 -0.636465D-05 0.114339D-03 -0.117601D-03 -0.403823D-04 -0.311381D-03 27 -0.696169D-03 -0.709936D-04 0.116141D-04 -0.118554D-03 -0.239359D-04 21 22 23 24 25 21 0.126152D+00 22 0.177090D-02 0.497584D-01 23 -0.424061D-04 -0.958109D-03 0.508829D-02 24 -0.546268D-03 -0.161007D-01 -0.156379D-01 0.359716D+00 25 0.194174D-03 0.404502D-02 -0.255215D-03 0.459767D-02 0.272855D+00 26 -0.294309D-04 0.929169D-03 0.212398D-02 0.218113D-03 -0.185532D-01 27 0.458258D-04 -0.224291D-01 0.150064D-02 -0.827714D-02 0.138518D+00 26 27 26 0.286142D-02 27 -0.128121D-01 0.134175D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.480099D+00 2 -0.778381D-01 0.628687D+00 3 -0.202352D+00 -0.427874D-02 0.565348D+00 4 -0.996570D-01 0.613180D-04 -0.226211D-01 0.116549D+00 5 -0.993153D-01 0.224467D-03 -0.223825D-01 0.712539D-02 0.116302D+00 6 0.341405D-02 -0.266651D+00 0.144983D-02 0.130800D-03 0.000000D+00 7 0.360949D-02 -0.276282D+00 0.475059D-03 0.421274D-03 0.311969D-03 8 0.401537D-02 -0.548945D-02 -0.541993D-01 0.612980D-03 0.832941D-03 9 -0.119751D-01 0.156630D-02 -0.261439D+00 -0.262268D-02 -0.309893D-02 10 0.166462D-03 -0.216365D-02 0.179957D-02 -0.102365D+00 0.101596D+00 11 -0.320498D-02 0.369954D-01 0.399916D-03 -0.921963D-03 0.524233D-03 12 0.175034D-02 -0.922496D-03 -0.198251D-01 -0.169614D-01 0.175930D-01 13 -0.970025D-01 0.126552D-02 -0.150314D-02 0.107786D+00 -0.117221D-01 14 0.978706D-01 -0.162611D-02 0.641037D-03 0.117169D-01 -0.107464D+00 15 0.653194D-03 -0.203811D-01 -0.255797D-03 -0.204255D-03 0.109351D-03 16 0.135778D-03 -0.135159D-01 -0.920756D-04 0.605454D-03 -0.329976D-03 17 0.271009D-03 0.955540D-04 0.909760D-03 0.789054D-03 -0.883564D-03 18 -0.639871D-03 0.252767D-03 0.179258D-01 -0.444730D-03 0.576806D-03 19 -0.765256D-02 -0.101513D-02 0.702457D-01 -0.377632D-01 -0.363534D-01 20 0.721296D-02 0.176044D-02 0.376809D-02 -0.310344D-02 -0.356573D-02 21 0.621189D-01 0.339244D-01 0.337910D-01 -0.487582D-02 -0.628248D-02 22 -0.362485D-01 -0.176352D-01 0.801559D-02 0.420257D-01 0.282829D-02 23 -0.379876D-01 -0.163940D-01 0.827779D-02 0.275777D-02 0.421231D-01 24 -0.211447D-01 -0.127764D+00 -0.240844D-02 -0.739921D-03 -0.707361D-03 25 0.266636D-01 0.123267D+00 -0.296660D-02 -0.251536D-03 -0.288673D-03 26 -0.547620D-02 0.282635D-02 0.137011D-01 0.337519D-03 0.252577D-03 27 0.125141D-01 0.102986D-02 -0.132424D+00 0.161286D-02 0.199369D-02 6 7 8 9 10 6 0.274200D+00 7 -0.129520D-01 0.283729D+00 8 0.150821D-03 0.273207D-03 0.497584D-01 9 0.256512D-03 0.413827D-03 0.404502D-02 0.272855D+00 10 -0.217285D-03 0.290283D-03 -0.973312D-03 0.186642D-02 0.420972D+00 11 -0.194180D-01 -0.140858D-01 -0.190090D-03 -0.987655D-04 -0.384786D-01 12 0.892194D-04 -0.125816D-04 0.110972D-02 0.171794D-01 -0.384803D-01 13 0.935372D-03 0.264874D-04 -0.445847D-03 0.660423D-03 -0.176051D+00 14 -0.663297D-03 -0.430895D-04 0.441541D-03 -0.873522D-03 -0.175982D+00 15 0.205294D-01 -0.603579D-03 0.461811D-04 0.106562D-03 0.571155D-02 16 -0.128679D-02 0.144749D-01 0.407478D-04 -0.320503D-04 -0.169280D-02 17 0.377497D-04 -0.623871D-05 -0.958109D-03 -0.255215D-03 -0.167930D-02 18 -0.636465D-05 -0.403823D-04 0.929169D-03 -0.185532D-01 0.568040D-02 19 0.470900D-02 -0.527028D-02 0.264836D-01 -0.133839D-01 0.248505D-04 20 -0.129800D+00 0.126152D+00 0.535545D-04 -0.247786D-02 -0.955784D-03 21 0.104182D-02 -0.194913D-03 0.107760D-01 -0.130299D+00 0.141569D-02 22 0.358510D-03 0.461807D-03 -0.435136D-03 0.628926D-03 -0.621608D-01 23 0.288262D-03 0.485016D-03 -0.447600D-03 0.897285D-03 0.633589D-01 24 0.137913D+00 0.131973D-01 0.328436D-03 0.132491D-02 -0.210542D-02 25 -0.138293D-01 -0.134560D+00 0.177090D-02 0.194174D-03 0.950434D-03 26 0.146028D-04 -0.152940D-03 -0.161007D-01 0.459767D-02 0.178597D-03 27 -0.696169D-03 -0.118554D-03 -0.224291D-01 0.138518D+00 -0.706476D-03 11 12 13 14 15 11 0.462629D-01 12 0.175432D-02 0.461265D-01 13 0.258610D-02 0.307942D-02 0.198850D+00 14 0.308047D-02 0.259301D-02 -0.267966D-01 0.198777D+00 15 -0.718939D-02 -0.448898D-03 -0.135865D-02 -0.160711D-02 0.295437D-02 16 -0.847719D-02 0.925342D-03 0.667568D-03 0.624746D-03 0.213427D-02 17 0.924441D-03 -0.849429D-02 0.619613D-03 0.664668D-03 -0.310473D-03 18 -0.463102D-03 -0.705510D-02 -0.159659D-02 -0.135396D-02 0.114339D-03 19 -0.493369D-03 0.258919D-02 -0.607209D-01 0.592046D-01 0.428313D-03 20 0.451376D-02 0.276820D-04 -0.133289D-02 0.249158D-02 -0.107081D-01 21 0.829804D-03 -0.304622D-01 0.256693D-02 -0.172179D-02 -0.143102D-03 22 -0.192758D-01 0.802171D-02 0.659840D-01 0.721415D-02 -0.541951D-03 23 0.187663D-01 -0.789156D-02 -0.720056D-02 -0.664499D-01 0.434243D-03 24 -0.102223D-01 0.682468D-04 0.507785D-03 -0.398819D-03 0.113125D-01 25 0.580781D-02 0.216612D-03 -0.493694D-03 0.510074D-03 -0.735544D-03 26 0.108282D-03 0.151000D-01 0.274145D-03 -0.251562D-03 0.246718D-04 27 -0.344854D-04 0.123303D-01 0.415266D-03 -0.598252D-03 -0.709936D-04 16 17 18 19 20 16 0.506637D-02 17 0.106308D-02 0.508829D-02 18 -0.311381D-03 0.212398D-02 0.286142D-02 19 -0.363341D-03 -0.284755D-03 -0.384502D-03 0.487871D+00 20 0.574810D-02 0.576035D-04 0.158066D-03 -0.237425D+00 0.547657D+00 21 -0.624726D-04 0.146481D-01 0.129291D-01 -0.112862D+00 -0.233837D-01 22 0.686920D-03 -0.268470D-04 0.986360D-04 -0.618216D-01 -0.176193D-01 23 -0.723277D-03 -0.233832D-03 -0.602570D-04 -0.621077D-01 -0.183796D-01 24 0.936249D-03 0.193699D-04 -0.117601D-03 -0.755960D-02 -0.129884D+00 25 -0.618385D-02 -0.424061D-04 -0.294309D-04 -0.675295D-02 -0.123666D+00 26 -0.143859D-04 -0.156379D-01 0.218113D-03 -0.712276D-02 0.547400D-03 27 -0.239359D-04 0.150064D-02 -0.128121D-01 0.778037D-02 0.215268D-02 21 22 23 24 25 21 0.610353D+00 22 0.448177D-02 0.737290D-01 23 0.481391D-02 0.429906D-02 0.739346D-01 24 0.226138D-02 -0.374472D-02 -0.308056D-02 0.132966D+00 25 -0.541709D-02 0.853807D-03 0.608316D-03 0.872162D-02 0.126152D+00 26 -0.345326D+00 0.284231D-03 0.416217D-03 0.307532D-03 -0.546268D-03 27 -0.134922D+00 -0.462208D-03 -0.504238D-03 0.116141D-04 0.458258D-04 26 27 26 0.359716D+00 27 -0.827714D-02 0.134175D+00 Leave Link 716 at Mon Mar 23 11:32:48 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 --- -0.00044 0.00100 0.00970 0.01064 0.01513 Eigenvalues --- 0.04133 0.06305 0.06897 0.06986 0.08267 Eigenvalues --- 0.09359 0.13878 0.14254 0.22956 0.39176 Eigenvalues --- 0.53164 0.61563 0.81052 0.81288 0.86785 Eigenvalues --- 0.91639 Eigenvalue 1 out of range, new value = 0.000440 Eigenvector: 1 X1 -0.00254 Y1 0.00032 Z1 -0.00149 X2 0.00501 Y2 0.01433 Z2 -0.00075 X3 0.00144 Y3 -0.01710 Z3 0.00472 X4 -0.01585 Y4 0.00123 Z4 0.01999 X5 0.01580 Y5 0.00475 Z5 -0.01999 X6 -0.03278 Y6 0.60285 Z6 -0.01363 X7 0.02910 Y7 -0.37729 Z7 0.00759 X8 0.01924 Y8 0.36826 Z8 0.02209 X9 -0.02510 Y9 -0.59379 Z9 -0.02213 Angle between quadratic step and forces= 52.26 degrees. Linear search not attempted -- first point. TrRot= 0.000166 0.000079 0.000091 1.570212 0.000393 -1.570457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00932 -0.00002 0.00000 -0.00067 -0.00050 0.00882 Y1 0.00061 0.00000 0.00000 0.00022 0.00029 0.00090 Z1 0.00399 0.00000 0.00000 -0.00041 -0.00032 0.00367 X2 0.00507 0.00005 0.00000 0.00129 0.00146 0.00653 Y2 0.00190 0.00003 0.00000 0.00439 0.00558 0.00748 Z2 2.81906 -0.00002 0.00000 -0.00024 -0.00016 2.81891 X3 2.51887 0.00008 0.00000 0.00041 0.00057 2.51943 Y3 -0.00016 -0.00001 0.00000 -0.00414 -0.00518 -0.00534 Z3 -1.27128 0.00000 0.00000 0.00122 0.00131 -1.26997 X4 -1.12288 0.00000 0.00000 -0.00366 -0.00389 -1.12677 Y4 -1.63942 0.00000 0.00000 -0.00002 0.00007 -1.63935 Z4 -0.68686 0.00000 0.00000 0.00543 0.00617 -0.68069 X5 -1.11870 0.00000 0.00000 0.00359 0.00416 -1.11454 Y5 1.64062 0.00000 0.00000 0.00090 0.00097 1.64160 Z5 -0.69389 0.00000 0.00000 -0.00546 -0.00601 -0.69991 X6 1.75862 -0.00002 0.00000 -0.00809 -0.00785 1.75077 Y6 0.13789 0.00006 0.00000 0.14950 0.15068 0.28858 Z6 3.90101 -0.00001 0.00000 -0.00341 -0.00343 3.89758 X7 -1.77999 -0.00003 0.00000 0.00729 0.00741 -1.77258 Y7 -0.08636 -0.00005 0.00000 -0.09485 -0.09283 -0.17919 Z7 3.85011 0.00002 0.00000 0.00191 0.00207 3.85218 X8 2.63252 0.00000 0.00000 0.00482 0.00503 2.63755 Y8 0.08821 0.00004 0.00000 0.09217 0.09030 0.17850 Z8 -3.32981 0.00005 0.00000 0.00568 0.00570 -3.32411 X9 4.27649 -0.00006 0.00000 -0.00648 -0.00638 4.27010 Y9 -0.13112 -0.00006 0.00000 -0.14884 -0.14989 -0.28101 Z9 -0.19506 -0.00003 0.00000 -0.00553 -0.00533 -0.20039 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 23 11:32:51 2009.