Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /tmp/pbs.2409269.cx1/Gau-30131.inp -scrdir=/tmp/pbs.2409269.cx1/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 30132. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: EM64L-G03RevE.01 11-Sep-2007 13-Mar-2009 ****************************************** %chk=/work/alasoro/13march/aurelie_guess+freq_ts4_dftuccpvdz_tschk1 %mem=1200mb %nproc=1 Will use up to 1 processors via shared memory. -------------------------------------------- #p guess=read freq geom=check ub3lyp/cc-pvdz -------------------------------------------- 1/10=4,29=2,30=1,38=1/1,3; 2/40=1/2; 3/5=16,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=1,7=2/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Fri Mar 13 15:07:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l101.exe) ------------------------------------------------ stable and reopt wavefunction de ts4 de larticle ------------------------------------------------ Z-Matrix taken from the checkpoint file: /work/alasoro/13march/aurelie_guess+freq_ts4_dftuccpvdz_tschk1.chk Charge = 0 Multiplicity = 1 H,0,-0.07047544,-0.62969744,-0.95513147 H,0,-0.37296784,-0.64808603,0.8224097 H,0,-0.35512291,1.95234176,-0.8890387 H,0,-1.72729157,1.36551707,0.23689365 H,0,1.88673269,-1.23039105,-0.12386031 H,0,2.08279562,0.54566353,-0.58837087 C,0,0.00669559,0.01424446,0.0318561 C,0,-0.72685511,1.21335615,-0.17617165 C,0,1.40552067,-0.28174994,-0.36179946 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 IAtWgt= 1 1 1 1 1 1 12 12 12 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 NucSpn= 1 1 1 1 1 1 0 0 0 AtZEff= -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 Leave Link 101 at Fri Mar 13 15:07:27 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 Fri Mar 13 15:07:28 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 1 0 -0.070475 -0.629697 -0.955131 2 1 0 -0.372968 -0.648086 0.822410 3 1 0 -0.355123 1.952342 -0.889039 4 1 0 -1.727292 1.365517 0.236894 5 1 0 1.886733 -1.230391 -0.123860 6 1 0 2.082796 0.545664 -0.588371 7 6 0 0.006696 0.014244 0.031856 8 6 0 -0.726855 1.213356 -0.176172 9 6 0 1.405521 -0.281750 -0.361799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.803190 0.000000 3 H 2.598522 3.113133 0.000000 4 H 2.854268 2.496321 1.869474 0.000000 5 H 2.209640 2.518085 3.967518 4.464309 0.000000 6 H 2.480436 3.073453 2.830652 3.983715 1.846234 7 C 1.181000 1.099000 2.176047 2.207870 2.260067 8 C 2.105816 2.141814 1.092000 1.093000 3.578474 9 C 1.628396 2.167850 2.892925 3.589768 1.090000 6 7 8 9 6 H 0.000000 7 C 2.230982 0.000000 8 C 2.917166 1.421000 0.000000 9 C 1.093000 1.483000 2.610905 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.329327 -0.477274 1.092378 2 1 0 0.019603 -1.459287 -0.379148 3 1 0 1.385011 1.272389 0.225172 4 1 0 2.242259 -0.348466 -0.139369 5 1 0 -2.221006 -0.360284 -0.043567 6 1 0 -1.394382 1.268739 -0.311069 7 6 0 0.038275 -0.417934 -0.028385 8 6 0 1.311093 0.213854 -0.032711 9 6 0 -1.299727 0.221444 -0.012970 --------------------------------------------------------------------- Rotational constants (GHZ): 47.4421519 8.9457925 7.8876779 Leave Link 202 at Fri Mar 13 15:07:29 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.8848799501 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Mar 13 15:07:30 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Fri Mar 13 15:07:32 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 13 15:07:33 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the checkpoint file: /work/alasoro/13march/aurelie_guess+freq_ts4_dftuccpvdz_tschk1.chk Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.5711 Leave Link 401 at Fri Mar 13 15:07:34 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. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -117.781157542502 DIIS: error= 2.21D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.781157542502 IErMin= 1 ErrMin= 2.21D-09 ErrMax= 2.21D-09 EMaxC= 1.00D-01 BMatC= 1.57D-15 BMatP= 1.57D-15 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= 0.138 Goal= None Shift= 0.000 RMSDP=5.96D-10 MaxDP=1.20D-08 OVMax= 2.14D-08 SCF Done: E(UB+HF-LYP) = -117.781157543 A.U. after 1 cycles Convg = 0.5956D-09 -V/T = 2.0084 S**2 = 0.5711 KE= 1.167945209146D+02 PE=-4.117416230770D+02 EE= 1.072810646698D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.5711, after 0.0160 Leave Link 502 at Fri Mar 13 15:07:38 2009, MaxMem= 157286400 cpu: 2.6 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Leave Link 801 at Fri Mar 13 15:07:39 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Leave Link 1101 at Fri Mar 13 15:07:41 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 13 15:07:42 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 157286326. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri Mar 13 15:08:45 2009, MaxMem= 157286400 cpu: 62.5 (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. 12 vectors were produced by pass 6. 3 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.61D-15 Conv= 1.00D-12. Inverted reduced A of dimension 178 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 39.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Mar 13 15:09:44 2009, MaxMem= 157286400 cpu: 56.3 (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. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.21003 -10.18697 -10.18129 -0.80137 -0.66814 Alpha occ. eigenvalues -- -0.56032 -0.47060 -0.44375 -0.39244 -0.38405 Alpha occ. eigenvalues -- -0.34168 -0.18953 Alpha virt. eigenvalues -- -0.03465 0.06220 0.09481 0.10306 0.11231 Alpha virt. eigenvalues -- 0.14602 0.15562 0.24085 0.31985 0.38511 Alpha virt. eigenvalues -- 0.41708 0.42573 0.49252 0.50951 0.52585 Alpha virt. eigenvalues -- 0.55888 0.58996 0.62120 0.64499 0.65799 Alpha virt. eigenvalues -- 0.66359 0.70937 0.78319 0.85081 0.86796 Alpha virt. eigenvalues -- 0.92708 0.94494 0.99046 1.02322 1.19740 Alpha virt. eigenvalues -- 1.28595 1.34199 1.38577 1.44021 1.48028 Alpha virt. eigenvalues -- 1.49352 1.49855 1.54612 1.58725 1.63008 Alpha virt. eigenvalues -- 1.65881 1.69339 1.75942 1.79474 1.83091 Alpha virt. eigenvalues -- 1.86393 1.88536 1.99916 2.04712 2.11025 Alpha virt. eigenvalues -- 2.15408 2.19527 2.25238 2.28661 2.30083 Alpha virt. eigenvalues -- 2.43063 2.50365 2.60244 2.70801 2.94286 Beta occ. eigenvalues -- -10.21153 -10.19689 -10.17135 -0.80379 -0.66466 Beta occ. eigenvalues -- -0.56323 -0.47281 -0.44426 -0.39140 -0.38418 Beta occ. eigenvalues -- -0.34101 -0.18344 Beta virt. eigenvalues -- -0.04516 0.06355 0.09693 0.10331 0.11255 Beta virt. eigenvalues -- 0.14479 0.15572 0.23902 0.31940 0.38482 Beta virt. eigenvalues -- 0.41732 0.43241 0.49168 0.50962 0.52552 Beta virt. eigenvalues -- 0.56142 0.59462 0.61608 0.64251 0.65578 Beta virt. eigenvalues -- 0.66545 0.70986 0.78351 0.85452 0.86608 Beta virt. eigenvalues -- 0.91378 0.95164 0.98897 1.03171 1.19626 Beta virt. eigenvalues -- 1.28543 1.34373 1.38280 1.44255 1.47992 Beta virt. eigenvalues -- 1.49055 1.49778 1.55270 1.58779 1.62881 Beta virt. eigenvalues -- 1.66575 1.69466 1.75749 1.79418 1.83077 Beta virt. eigenvalues -- 1.85542 1.89449 1.99830 2.04720 2.11400 Beta virt. eigenvalues -- 2.15353 2.19754 2.25301 2.28681 2.30559 Beta virt. eigenvalues -- 2.43084 2.50048 2.60082 2.70870 2.94305 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.662070 -0.009658 -0.000154 0.000605 -0.003291 0.008917 2 H -0.009658 0.704762 0.010018 -0.014350 -0.010425 0.007818 3 H -0.000154 0.010018 0.684868 -0.052284 -0.000113 0.005124 4 H 0.000605 -0.014350 -0.052284 0.668223 -0.000238 -0.000103 5 H -0.003291 -0.010425 -0.000113 -0.000238 0.647125 -0.046509 6 H 0.008917 0.007818 0.005124 -0.000103 -0.046509 0.657369 7 C 0.243301 0.374772 -0.018297 -0.004315 -0.006818 -0.020165 8 C -0.035239 -0.035478 0.377607 0.376407 0.005898 -0.012812 9 C 0.021073 -0.047459 -0.013819 0.006660 0.383185 0.375976 7 8 9 1 H 0.243301 -0.035239 0.021073 2 H 0.374772 -0.035478 -0.047459 3 H -0.018297 0.377607 -0.013819 4 H -0.004315 0.376407 0.006660 5 H -0.006818 0.005898 0.383185 6 H -0.020165 -0.012812 0.375976 7 C 4.555262 0.562750 0.374813 8 C 0.562750 4.877939 -0.067848 9 C 0.374813 -0.067848 5.071282 Mulliken atomic charges: 1 1 H 0.112376 2 H 0.020000 3 H 0.007049 4 H 0.019396 5 H 0.031185 6 H 0.024386 7 C -0.061303 8 C -0.049224 9 C -0.103864 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.071072 8 C -0.022779 9 C -0.048293 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.159428 0.001146 0.000989 -0.000815 -0.000931 0.003744 2 H 0.001146 -0.019535 -0.000675 0.000837 0.000347 0.000580 3 H 0.000989 -0.000675 -0.038650 0.003099 0.000012 0.000358 4 H -0.000815 0.000837 0.003099 -0.036714 -0.000003 -0.000031 5 H -0.000931 0.000347 0.000012 -0.000003 0.032144 -0.002964 6 H 0.003744 0.000580 0.000358 -0.000031 -0.002964 0.033653 7 C -0.044783 0.006374 -0.000731 -0.002582 0.000764 -0.002138 8 C -0.050701 -0.002634 0.007062 0.007314 0.000350 0.000945 9 C 0.030232 0.004081 -0.000615 -0.000142 -0.003447 -0.007611 7 8 9 1 H -0.044783 -0.050701 0.030232 2 H 0.006374 -0.002634 0.004081 3 H -0.000731 0.007062 -0.000615 4 H -0.002582 0.007314 -0.000142 5 H 0.000764 0.000350 -0.003447 6 H -0.002138 0.000945 -0.007611 7 C -0.133494 -0.035235 0.114959 8 C -0.035235 0.821306 0.000869 9 C 0.114959 0.000869 -0.874186 Mulliken atomic spin densities: 1 1 H 0.098309 2 H -0.009479 3 H -0.029152 4 H -0.029036 5 H 0.026273 6 H 0.026536 7 C -0.096867 8 C 0.749277 9 C -0.735862 Sum of Mulliken spin densities= 0.00000 APT atomic charges: 1 1 H 0.141468 2 H 0.041697 3 H 0.012738 4 H 0.040144 5 H 0.042344 6 H 0.018822 7 C -0.002544 8 C -0.103302 9 C -0.191367 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.180621 8 C -0.050420 9 C -0.130201 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 200.5968 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2816 Y= -0.5740 Z= 0.3242 Tot= 0.7169 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.5111 YY= -19.2127 ZZ= -21.8079 XY= 0.1856 XZ= 0.2560 YZ= -0.0605 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0005 YY= 1.2978 ZZ= -1.2973 XY= 0.1856 XZ= 0.2560 YZ= -0.0605 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1014 YYY= -0.2618 ZZZ= 0.8409 XYY= -0.0889 XXY= -1.8579 XXZ= -1.0673 XZZ= -0.3741 YZZ= -0.8568 YYZ= -0.6285 XYZ= 1.2445 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -186.6394 YYYY= -52.9371 ZZZZ= -30.7908 XXXY= 0.2741 XXXZ= 1.5263 YYYX= 0.1272 YYYZ= 0.7080 ZZZX= 0.5371 ZZZY= -0.4083 XXYY= -40.7733 XXZZ= -42.4025 YYZZ= -14.8395 XXYZ= -0.1401 YYXZ= 1.0802 ZZXY= 0.2045 N-N= 6.988487995008D+01 E-N=-4.117416230557D+02 KE= 1.167945209146D+02 Exact polarizability: 63.044 0.435 32.812 -1.529 -0.447 23.149 Approx polarizability: 99.611 0.449 43.335 -5.019 -1.201 34.019 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.03445 76.98365 27.46968 25.67898 2 H(1) -0.00455 -10.17850 -3.63194 -3.39518 3 H(1) -0.00914 -20.42327 -7.28753 -6.81247 4 H(1) -0.00930 -20.77659 -7.41360 -6.93032 5 H(1) 0.00825 18.44558 6.58184 6.15278 6 H(1) 0.00667 14.89923 5.31642 4.96985 7 C(13) -0.01643 -9.23489 -3.29524 -3.08043 8 C(13) 0.08928 50.18403 17.90691 16.73959 9 C(13) -0.10573 -59.42988 -21.20606 -19.82367 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.009401 0.011073 -0.001673 2 Atom 0.005162 -0.006303 0.001141 3 Atom -0.056484 0.051354 0.005130 4 Atom 0.017996 -0.018146 0.000150 5 Atom -0.015219 0.015808 -0.000589 6 Atom 0.055711 -0.049744 -0.005967 7 Atom 0.059884 0.051078 -0.110962 8 Atom -0.398944 -0.331678 0.730622 9 Atom 0.410198 0.360989 -0.771187 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.034201 -0.010585 0.010042 2 Atom 0.013515 0.004128 -0.000315 3 Atom 0.000761 0.002132 0.012441 4 Atom -0.046343 -0.007729 -0.004378 5 Atom -0.047394 -0.002066 -0.006851 6 Atom 0.001704 -0.004454 0.012879 7 Atom 0.017291 0.022554 0.011253 8 Atom -0.008444 0.016950 -0.232983 9 Atom -0.022974 -0.060948 -0.144333 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0403 -21.503 -7.673 -7.173 0.7462 -0.5654 0.3514 1 H(1) Bbb 0.0037 1.964 0.701 0.655 -0.3113 0.1703 0.9349 Bcc 0.0366 19.539 6.972 6.518 0.5885 0.8070 0.0490 Baa -0.0156 -8.347 -2.978 -2.784 -0.5595 0.8146 0.1529 2 H(1) Bbb 0.0007 0.398 0.142 0.133 -0.1115 -0.2568 0.9600 Bcc 0.0149 7.949 2.836 2.652 0.8213 0.5201 0.2345 Baa -0.0566 -30.177 -10.768 -10.066 0.9994 -0.0031 -0.0339 3 H(1) Bbb 0.0021 1.096 0.391 0.366 0.0321 -0.2450 0.9690 Bcc 0.0545 29.081 10.377 9.700 0.0113 0.9695 0.2448 Baa -0.0511 -27.245 -9.722 -9.088 0.5624 0.8123 0.1543 4 H(1) Bbb 0.0011 0.579 0.207 0.193 -0.0216 -0.1721 0.9848 Bcc 0.0500 26.666 9.515 8.895 0.8266 -0.5572 -0.0793 Baa -0.0502 -26.800 -9.563 -8.940 0.8014 0.5870 0.1144 5 H(1) Bbb -0.0003 -0.162 -0.058 -0.054 -0.1425 0.0017 0.9898 Bcc 0.0505 26.962 9.621 8.994 -0.5809 0.8096 -0.0850 Baa -0.0533 -28.451 -10.152 -9.490 -0.0259 0.9640 -0.2646 6 H(1) Bbb -0.0027 -1.447 -0.516 -0.483 0.0656 0.2658 0.9618 Bcc 0.0560 29.898 10.668 9.973 0.9975 0.0075 -0.0701 Baa -0.1144 -15.348 -5.477 -5.120 -0.1228 -0.0546 0.9909 7 C(13) Bbb 0.0378 5.071 1.809 1.691 -0.5969 0.8018 -0.0298 Bcc 0.0766 10.278 3.667 3.428 0.7929 0.5952 0.1311 Baa -0.4004 -53.727 -19.171 -17.922 0.9720 0.2324 0.0333 8 C(13) Bbb -0.3794 -50.909 -18.165 -16.981 -0.2343 0.9507 0.2031 Bcc 0.7798 104.636 37.337 34.903 0.0155 -0.2053 0.9786 Baa -0.7926 -106.364 -37.953 -35.479 0.0526 0.1250 0.9908 9 C(13) Bbb 0.3734 50.101 17.877 16.712 0.3531 0.9257 -0.1355 Bcc 0.4193 56.262 20.076 18.767 0.9341 -0.3569 -0.0045 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Mar 13 15:09:45 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Mar 13 15:09:46 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 13 15:09:48 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Fri Mar 13 15:10:40 2009, MaxMem= 157286400 cpu: 51.1 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.10786860D-01-2.25848387D-01 1.27538941D-01 Polarizability= 6.30443573D+01 4.34656239D-01 3.28122452D+01 -1.52852110D+00-4.47387793D-01 2.31485192D+01 Full mass-weighted force constant matrix: Low frequencies ----1430.4571 -186.3676 -29.2727 -0.0006 -0.0005 0.0008 Low frequencies --- 48.0417 297.2535 395.2597 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.7225845 0.8334026 8.7985845 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 -- -1430.4411 292.7366 394.6298 Red. masses -- 1.2385 1.1116 1.7761 Frc consts -- 1.4931 0.0561 0.1630 IR Inten -- 137.8626 0.1420 0.3169 Atom AN X Y Z X Y Z X Y Z 1 1 0.74 -0.60 0.05 -0.04 0.12 -0.01 0.07 0.15 -0.01 2 1 -0.02 0.05 -0.15 0.02 -0.05 -0.01 -0.01 0.16 -0.01 3 1 0.02 0.01 0.02 -0.09 -0.07 0.39 0.47 -0.13 0.17 4 1 0.02 0.01 0.00 -0.01 0.17 -0.53 -0.05 -0.33 -0.13 5 1 -0.04 0.04 0.04 -0.02 0.09 0.57 0.06 -0.35 0.23 6 1 -0.05 0.00 -0.19 0.05 -0.08 -0.39 -0.51 -0.13 -0.16 7 6 -0.06 -0.03 0.09 0.01 -0.05 -0.02 0.00 0.17 -0.02 8 6 0.03 0.03 -0.02 -0.03 0.01 0.05 0.13 -0.06 0.03 9 6 -0.03 0.04 -0.06 0.04 0.02 -0.03 -0.12 -0.06 -0.01 4 5 6 A A A Frequencies -- 536.7781 575.6542 586.8368 Red. masses -- 1.2951 1.2258 1.1960 Frc consts -- 0.2198 0.2393 0.2427 IR Inten -- 7.3416 120.5368 16.9805 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 0.01 -0.08 0.15 0.21 0.04 -0.06 -0.15 -0.07 2 1 -0.02 -0.02 -0.10 0.00 -0.06 0.18 0.05 0.03 -0.09 3 1 -0.13 0.03 -0.07 0.01 -0.12 0.52 -0.01 0.16 -0.63 4 1 0.04 -0.06 0.75 0.00 -0.07 0.38 0.01 0.01 -0.07 5 1 0.03 -0.01 0.39 -0.12 0.13 0.36 -0.08 0.09 0.57 6 1 -0.06 -0.12 -0.42 0.05 0.13 0.51 -0.04 0.11 0.41 7 6 -0.01 -0.01 -0.13 0.00 -0.01 0.02 0.00 0.01 -0.02 8 6 -0.02 0.00 0.01 0.00 0.02 -0.09 0.01 -0.02 0.10 9 6 0.02 0.02 0.08 -0.01 -0.03 -0.10 0.00 -0.01 -0.08 7 8 9 A A A Frequencies -- 804.4425 901.9293 922.8297 Red. masses -- 1.3421 1.1710 2.3180 Frc consts -- 0.5117 0.5612 1.1631 IR Inten -- 24.2339 0.9101 3.9699 Atom AN X Y Z X Y Z X Y Z 1 1 0.65 0.40 0.05 0.04 -0.04 0.00 -0.36 -0.08 -0.10 2 1 -0.03 -0.18 0.42 0.33 0.02 -0.01 0.15 -0.09 -0.05 3 1 -0.12 0.03 -0.09 0.46 0.04 -0.04 0.02 0.04 0.02 4 1 0.08 0.13 -0.19 -0.32 -0.38 -0.03 0.37 0.27 0.08 5 1 -0.11 0.09 -0.21 -0.24 0.31 0.00 -0.51 0.41 0.01 6 1 0.11 0.02 0.12 0.48 -0.08 -0.13 0.16 0.02 -0.18 7 6 -0.04 -0.01 -0.13 -0.02 0.02 -0.02 0.07 -0.10 0.01 8 6 0.03 -0.02 0.09 -0.05 0.07 0.02 0.20 0.03 -0.03 9 6 -0.05 -0.01 0.03 0.00 -0.08 0.02 -0.25 0.03 0.04 10 11 12 A A A Frequencies -- 1156.4409 1203.8844 1241.4035 Red. masses -- 1.7384 1.1185 1.3965 Frc consts -- 1.3698 0.9552 1.2680 IR Inten -- 8.5564 35.3365 15.2716 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.04 0.07 -0.24 -0.60 -0.14 0.08 -0.13 0.01 2 1 -0.35 0.29 -0.26 -0.13 -0.19 0.70 0.86 0.04 0.10 3 1 -0.40 -0.05 0.00 -0.01 -0.01 0.09 -0.41 -0.11 0.04 4 1 0.24 0.25 0.03 0.03 0.03 -0.02 -0.01 0.01 0.00 5 1 -0.18 0.20 0.04 0.02 0.01 0.05 -0.03 0.02 -0.01 6 1 0.52 -0.13 -0.12 0.05 -0.02 -0.02 -0.04 0.04 0.00 7 6 -0.05 0.18 0.04 -0.03 0.07 -0.05 0.08 0.09 0.01 8 6 0.03 -0.09 -0.02 0.02 0.01 -0.01 -0.07 -0.11 -0.02 9 6 0.03 -0.14 0.00 0.03 -0.01 0.01 -0.04 0.04 0.00 13 14 15 A A A Frequencies -- 1379.6261 1431.1429 1496.7303 Red. masses -- 1.3006 1.2569 1.9118 Frc consts -- 1.4585 1.5167 2.5234 IR Inten -- 0.5355 4.3229 12.4615 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.06 0.00 0.04 -0.04 -0.05 0.18 -0.10 0.00 2 1 0.38 -0.02 -0.03 -0.20 -0.01 0.01 -0.33 0.03 0.06 3 1 0.40 -0.03 -0.02 -0.24 0.03 0.00 0.65 -0.13 -0.04 4 1 0.32 0.42 0.08 -0.19 -0.28 -0.04 0.18 0.52 0.11 5 1 0.29 -0.39 0.09 0.26 -0.52 0.12 -0.07 0.02 0.00 6 1 0.36 0.05 0.05 0.62 0.11 0.01 0.07 0.02 -0.03 7 6 -0.16 -0.01 0.00 0.08 -0.01 0.00 0.19 0.03 0.00 8 6 0.02 -0.02 -0.01 0.01 0.02 0.01 -0.19 -0.07 0.00 9 6 0.00 0.02 0.00 -0.11 0.05 -0.01 -0.06 0.01 -0.01 16 17 18 A A A Frequencies -- 2409.9382 3102.1019 3142.4347 Red. masses -- 1.0592 1.0845 1.0537 Frc consts -- 3.6245 6.1490 6.1306 IR Inten -- 15.2698 9.9706 2.6632 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 -0.15 0.98 0.00 -0.02 0.03 0.01 0.00 -0.01 2 1 0.00 -0.04 -0.03 0.02 0.94 0.32 0.00 -0.05 -0.02 3 1 0.01 0.01 0.00 0.00 -0.01 0.00 0.04 0.66 0.16 4 1 0.01 -0.01 0.00 0.07 -0.04 -0.01 0.56 -0.36 -0.07 5 1 0.00 -0.02 0.01 -0.02 -0.02 0.00 0.13 0.09 0.00 6 1 0.00 0.03 0.00 0.00 -0.04 0.01 0.01 -0.21 0.05 7 6 0.01 0.00 -0.06 0.00 -0.08 -0.03 0.01 0.01 0.00 8 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.06 -0.03 -0.01 9 6 -0.01 0.01 -0.02 0.00 0.01 0.00 -0.01 0.01 0.00 19 20 21 A A A Frequencies -- 3148.0572 3243.4816 3255.4386 Red. masses -- 1.0538 1.1177 1.1162 Frc consts -- 6.1531 6.9276 6.9697 IR Inten -- 7.1171 9.3680 7.4938 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 2 1 0.00 0.01 0.01 0.00 0.06 0.02 0.00 0.05 0.02 3 1 0.01 0.18 0.04 0.06 0.68 0.16 0.00 0.03 0.01 4 1 0.16 -0.10 -0.02 -0.60 0.36 0.07 -0.03 0.02 0.00 5 1 -0.45 -0.31 0.00 -0.04 -0.02 0.00 0.69 0.45 0.02 6 1 -0.05 0.77 -0.20 0.00 -0.03 0.01 -0.05 0.53 -0.14 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 8 6 -0.02 -0.01 0.00 0.05 -0.09 -0.02 0.00 0.00 0.00 9 6 0.05 -0.04 0.02 0.00 0.00 0.00 -0.06 -0.08 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Molecular mass: 42.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 38.04088 201.74190 228.80513 X 0.99999 0.00306 0.00296 Y -0.00306 0.99999 -0.00166 Z -0.00296 0.00165 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.27686 0.42933 0.37855 Rotational constants (GHZ): 47.44215 8.94579 7.88768 1 imaginary frequencies ignored. Zero-point vibrational energy 186776.0 (Joules/Mol) 44.64055 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 421.18 567.78 772.30 828.24 844.33 (Kelvin) 1157.41 1297.67 1327.74 1663.86 1732.12 1786.10 1984.97 2059.09 2153.46 3467.36 4463.23 4521.26 4529.35 4666.64 4683.84 Zero-point correction= 0.071139 (Hartree/Particle) Thermal correction to Energy= 0.075506 Thermal correction to Enthalpy= 0.076450 Thermal correction to Gibbs Free Energy= 0.046114 Sum of electronic and zero-point Energies= -117.710018 Sum of electronic and thermal Energies= -117.705652 Sum of electronic and thermal Enthalpies= -117.704708 Sum of electronic and thermal Free Energies= -117.735043 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 47.381 14.958 63.847 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.136 Rotational 0.889 2.981 22.089 Vibrational 45.603 8.996 4.622 Vibration 1 0.688 1.687 1.458 Vibration 2 0.762 1.482 0.983 Vibration 3 0.892 1.169 0.572 Vibration 4 0.932 1.084 0.493 Vibration 5 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.614991D-21 -21.211132 -48.840435 Total V=0 0.324025D+12 11.510579 26.504087 Vib (Bot) 0.382568D-32 -32.417291 -74.643571 Vib (Bot) 1 0.652283D+00 -0.185564 -0.427277 Vib (Bot) 2 0.453423D+00 -0.343497 -0.790930 Vib (Bot) 3 0.296058D+00 -0.528624 -1.217201 Vib (Bot) 4 0.265862D+00 -0.575343 -1.324776 Vib (Bot) 5 0.257887D+00 -0.588571 -1.355234 Vib (V=0) 0.201567D+01 0.304419 0.700952 Vib (V=0) 1 0.132187D+01 0.121189 0.279048 Vib (V=0) 2 0.117498D+01 0.070029 0.161248 Vib (V=0) 3 0.108108D+01 0.033857 0.077958 Vib (V=0) 4 0.106629D+01 0.027875 0.064184 Vib (V=0) 5 0.106259D+01 0.026365 0.060708 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107166D+08 7.030057 16.187304 Rotational 0.150004D+05 4.176103 9.615832 stable and reopt wavefunction de ts4 d e larticle IR Spectrum 33 333 2 1 1 1 1 11 22 111 4 4 4 3 2 21 99 8 55 5 3 2 54 440 1 9 3 8 4 05 20 0 87 3 9 9 53 822 0 7 1 0 1 46 32 4 76 7 5 3 XX XXX X X X X X XX XX X XX X X X X X X X X X X XX X X X X XX X X X X X X X X X X X X X X X X X X X X X ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.006006925 0.000712008 -0.003864440 2 1 -0.001935202 -0.001018249 0.000287845 3 1 -0.000303114 0.002216412 0.000336395 4 1 0.002642942 -0.003057367 0.000342130 5 1 -0.007289589 -0.003044838 0.001313730 6 1 -0.001116728 0.000575532 -0.009694518 7 6 0.003437669 -0.017413926 0.000740643 8 6 0.001378649 0.006641962 -0.003082203 9 6 0.009192298 0.014388467 0.013620417 ------------------------------------------------------------------- Cartesian Forces: Max 0.017413926 RMS 0.006341580 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 H -0.006007( 1) 0.000712( 10) -0.003864( 19) 2 H -0.001935( 2) -0.001018( 11) 0.000288( 20) 3 H -0.000303( 3) 0.002216( 12) 0.000336( 21) 4 H 0.002643( 4) -0.003057( 13) 0.000342( 22) 5 H -0.007290( 5) -0.003045( 14) 0.001314( 23) 6 H -0.001117( 6) 0.000576( 15) -0.009695( 24) 7 C 0.003438( 7) -0.017414( 16) 0.000741( 25) 8 C 0.001379( 8) 0.006642( 17) -0.003082( 26) 9 C 0.009192( 9) 0.014388( 18) 0.013620( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.017413926 RMS 0.006341580 Force constants in Cartesian coordinates: 1 2 3 4 5 1 -0.287459D-01 2 0.242892D-01 0.790163D-01 3 0.640216D-01 0.748219D-01 0.140908D+00 4 0.520660D-02 0.387622D-02 -0.663358D-02 0.842912D-01 5 0.661570D-02 0.474750D-02 -0.857517D-02 0.532472D-01 0.151555D+00 6 0.119232D-01 0.113332D-01 -0.154851D-01 -0.781109D-01 -0.132560D+00 7 -0.966020D-03 0.810395D-03 0.772189D-03 0.145102D-03 0.396159D-02 8 -0.447457D-03 0.395036D-03 -0.337854D-03 0.344570D-02 -0.333929D-02 9 -0.854490D-03 0.126098D-02 0.210244D-03 0.114903D-02 0.187985D-02 10 -0.860358D-03 0.330780D-03 0.235712D-03 0.349576D-03 -0.608025D-03 11 0.115646D-02 -0.300581D-03 -0.871519D-03 -0.748935D-03 0.257726D-03 12 -0.432226D-03 0.708869D-03 0.260217D-03 -0.104528D-02 -0.202260D-02 13 0.236736D-02 0.247598D-02 0.541175D-03 0.669569D-03 -0.134692D-03 14 -0.134575D-02 0.191654D-02 0.770688D-03 0.668209D-04 0.341481D-03 15 -0.340110D-02 0.393659D-02 0.298734D-03 -0.142473D-02 -0.113355D-02 16 0.610391D-02 0.566294D-03 -0.221268D-02 -0.474860D-02 -0.117199D-03 17 0.189046D-03 -0.292419D-03 -0.154623D-03 0.178030D-02 0.447936D-03 18 0.106176D-01 -0.205178D-02 -0.490364D-03 0.277837D-02 0.575160D-03 19 0.102375D-01 -0.241923D-01 -0.289906D-01 -0.761431D-01 -0.505709D-01 20 -0.111763D+00 -0.454806D-01 -0.131766D-01 -0.477813D-01 -0.136625D+00 21 -0.990765D-01 -0.692788D-01 -0.100480D+00 0.763114D-01 0.122664D+00 22 -0.200250D-01 0.648772D-02 0.132305D-01 0.622639D-02 -0.962101D-02 23 0.583990D-01 -0.266384D-01 -0.300924D-01 0.653766D-02 -0.176441D-01 24 0.495754D-02 -0.919853D-02 0.467441D-02 -0.116714D-01 0.209804D-01 25 0.266819D-01 -0.146442D-01 -0.409644D-01 -0.159968D-01 -0.277265D-02 26 0.229072D-01 -0.133634D-01 -0.223845D-01 -0.204237D-01 0.258326D-03 27 0.122443D-01 -0.115325D-01 -0.298963D-01 0.186471D-01 -0.180822D-02 6 7 8 9 10 6 0.192648D+00 7 0.856865D-03 0.774402D-01 8 0.860796D-03 0.624023D-01 0.184271D+00 9 0.364561D-02 -0.821164D-01 -0.152045D+00 0.157992D+00 10 -0.938760D-03 -0.482335D-02 0.340910D-02 0.602983D-03 0.301118D+00 11 -0.112331D-02 -0.171577D-01 0.473863D-02 0.715340D-02 -0.455316D-01 12 -0.962541D-03 0.147215D-01 -0.342866D-02 -0.364760D-02 -0.122247D+00 13 0.472632D-03 -0.100501D-03 -0.973921D-05 -0.359106D-03 0.398882D-04 14 -0.119435D-03 -0.208334D-03 0.750925D-04 -0.189200D-03 0.387991D-03 15 0.559894D-03 -0.190606D-03 -0.554589D-03 -0.332709D-03 0.154709D-02 16 -0.168904D-02 -0.396499D-03 0.393591D-03 -0.104448D-02 0.434659D-03 17 -0.124373D-02 -0.698135D-03 -0.459396D-04 -0.224355D-04 -0.793813D-04 18 -0.449894D-03 -0.236029D-04 -0.372832D-03 -0.105098D-03 -0.183160D-03 19 0.668627D-01 0.680789D-02 -0.104649D-01 0.205779D-02 -0.802720D-02 20 0.128241D+00 0.885139D-02 -0.145419D-01 -0.181904D-02 -0.426095D-02 21 -0.177035D+00 -0.113042D-01 0.205582D-01 0.235159D-03 0.301739D-02 22 0.185010D-02 -0.809683D-01 -0.574116D-01 0.789760D-01 -0.289655D+00 23 -0.224662D-02 -0.584621D-01 -0.173035D+00 0.143943D+00 0.443897D-01 24 -0.144875D-02 0.781459D-01 0.135737D+00 -0.157288D+00 0.118510D+00 25 -0.122677D-02 0.286148D-02 -0.131699D-02 0.158868D-02 0.142406D-02 26 -0.314134D-02 0.500643D-03 0.148292D-02 -0.161125D-03 0.196236D-02 27 -0.147172D-02 -0.861606D-03 -0.417022D-03 -0.709967D-03 -0.544911D-03 11 12 13 14 15 11 0.465594D-01 12 0.762118D-03 0.701058D-01 13 0.170633D-02 0.599551D-03 0.103083D+00 14 0.346626D-03 0.776640D-03 -0.120120D+00 0.290972D+00 15 0.656784D-03 0.231609D-02 0.224018D-01 -0.716269D-01 0.283339D-01 16 0.421572D-03 0.281118D-03 0.847745D-02 0.106943D-01 -0.332344D-02 17 0.754912D-04 -0.308582D-04 -0.156918D-01 -0.131124D-01 0.463825D-02 18 -0.684156D-03 -0.764898D-03 0.482993D-02 0.453744D-02 0.311991D-03 19 0.248374D-01 -0.611075D-02 -0.970897D-02 -0.590936D-02 0.140500D-02 20 0.142524D-02 0.134573D-02 0.244318D-01 -0.169310D-02 -0.145715D-01 21 -0.106632D-01 -0.504700D-03 -0.818406D-02 -0.183206D-02 -0.478531D-02 22 0.378470D-01 0.115503D+00 -0.279896D-02 0.367230D-03 0.245727D-02 23 -0.486893D-01 0.969661D-03 -0.498870D-02 0.132893D-02 0.121160D-03 24 0.269100D-02 -0.686421D-01 0.195557D-02 0.895880D-04 0.747648D-04 25 -0.253050D-02 -0.126997D-02 -0.102029D+00 0.116067D+00 -0.194713D-01 26 -0.441332D-02 0.919099D-03 0.112331D+00 -0.280175D+00 0.785338D-01 27 0.207887D-02 0.183966D-02 -0.222575D-01 0.675933D-01 -0.267774D-01 16 17 18 19 20 16 0.160202D+00 17 0.141886D+00 0.225350D+00 18 -0.521908D-01 -0.597841D-01 0.264171D-01 19 -0.154191D-01 0.725089D-02 0.133794D-02 0.477484D+00 20 -0.917273D-02 0.820724D-02 0.232927D-01 -0.837438D-01 0.425754D+00 21 0.159826D-01 -0.264491D-02 0.627674D-02 -0.914209D-01 -0.221869D+00 22 0.360421D-02 0.342680D-04 -0.301137D-03 -0.144194D+00 0.994794D-01 23 -0.649964D-02 0.845969D-03 -0.612267D-02 0.115482D+00 -0.197031D+00 24 0.682728D-03 -0.594546D-03 0.115296D-02 0.496579D-02 0.531613D-01 25 -0.158258D+00 -0.134672D+00 0.331348D-01 -0.241037D+00 0.123959D+00 26 -0.138173D+00 -0.221476D+00 0.406102D-01 0.273111D-01 -0.400157D-01 27 0.435139D-01 0.598369D-01 -0.323485D-01 0.498930D-01 0.453955D-01 21 22 23 24 25 21 0.360717D+00 22 -0.164252D-01 0.530393D+00 23 0.109328D+00 -0.119570D+00 0.483370D+00 24 -0.698021D-01 -0.200213D+00 -0.196495D+00 0.285499D+00 25 0.131100D+00 -0.258199D-02 -0.352884D-01 0.266649D-02 0.488935D+00 26 0.537368D-01 0.423865D-01 -0.225073D-01 -0.637186D-02 -0.488023D-01 27 -0.146217D-01 0.492277D-02 -0.194057D-01 0.577921D-02 -0.105557D+00 26 27 26 0.580210D+00 27 -0.141741D+00 0.982066D-01 Force constants in internal coordinates: 1 2 3 4 5 1 -0.287459D-01 2 0.520660D-02 0.842912D-01 3 -0.966020D-03 0.145102D-03 0.774402D-01 4 -0.860358D-03 0.349576D-03 -0.482335D-02 0.301118D+00 5 0.236736D-02 0.669569D-03 -0.100501D-03 0.398882D-04 0.103083D+00 6 0.610391D-02 -0.474860D-02 -0.396499D-03 0.434659D-03 0.847745D-02 7 0.102375D-01 -0.761431D-01 0.680789D-02 -0.802720D-02 -0.970897D-02 8 -0.200250D-01 0.622639D-02 -0.809683D-01 -0.289655D+00 -0.279896D-02 9 0.266819D-01 -0.159968D-01 0.286148D-02 0.142406D-02 -0.102029D+00 10 0.242892D-01 0.387622D-02 0.810395D-03 0.330780D-03 0.247598D-02 11 0.661570D-02 0.532472D-01 0.396159D-02 -0.608025D-03 -0.134692D-03 12 -0.447457D-03 0.344570D-02 0.624023D-01 0.340910D-02 -0.973921D-05 13 0.115646D-02 -0.748935D-03 -0.171577D-01 -0.455316D-01 0.170633D-02 14 -0.134575D-02 0.668209D-04 -0.208334D-03 0.387991D-03 -0.120120D+00 15 0.189046D-03 0.178030D-02 -0.698135D-03 -0.793813D-04 -0.156918D-01 16 -0.111763D+00 -0.477813D-01 0.885139D-02 -0.426095D-02 0.244318D-01 17 0.583990D-01 0.653766D-02 -0.584621D-01 0.443897D-01 -0.498870D-02 18 0.229072D-01 -0.204237D-01 0.500643D-03 0.196236D-02 0.112331D+00 19 0.640216D-01 -0.663358D-02 0.772189D-03 0.235712D-03 0.541175D-03 20 0.119232D-01 -0.781109D-01 0.856865D-03 -0.938760D-03 0.472632D-03 21 -0.854490D-03 0.114903D-02 -0.821164D-01 0.602983D-03 -0.359106D-03 22 -0.432226D-03 -0.104528D-02 0.147215D-01 -0.122247D+00 0.599551D-03 23 -0.340110D-02 -0.142473D-02 -0.190606D-03 0.154709D-02 0.224018D-01 24 0.106176D-01 0.277837D-02 -0.236029D-04 -0.183160D-03 0.482993D-02 25 -0.990765D-01 0.763114D-01 -0.113042D-01 0.301739D-02 -0.818406D-02 26 0.495754D-02 -0.116714D-01 0.781459D-01 0.118510D+00 0.195557D-02 27 0.122443D-01 0.186471D-01 -0.861606D-03 -0.544911D-03 -0.222575D-01 6 7 8 9 10 6 0.160202D+00 7 -0.154191D-01 0.477484D+00 8 0.360421D-02 -0.144194D+00 0.530393D+00 9 -0.158258D+00 -0.241037D+00 -0.258199D-02 0.488935D+00 10 0.566294D-03 -0.241923D-01 0.648772D-02 -0.146442D-01 0.790163D-01 11 -0.117199D-03 -0.505709D-01 -0.962101D-02 -0.277265D-02 0.474750D-02 12 0.393591D-03 -0.104649D-01 -0.574116D-01 -0.131699D-02 0.395036D-03 13 0.421572D-03 0.248374D-01 0.378470D-01 -0.253050D-02 -0.300581D-03 14 0.106943D-01 -0.590936D-02 0.367230D-03 0.116067D+00 0.191654D-02 15 0.141886D+00 0.725089D-02 0.342680D-04 -0.134672D+00 -0.292419D-03 16 -0.917273D-02 -0.837438D-01 0.994794D-01 0.123959D+00 -0.454806D-01 17 -0.649964D-02 0.115482D+00 -0.119570D+00 -0.352884D-01 -0.266384D-01 18 -0.138173D+00 0.273111D-01 0.423865D-01 -0.488023D-01 -0.133634D-01 19 -0.221268D-02 -0.289906D-01 0.132305D-01 -0.409644D-01 0.748219D-01 20 -0.168904D-02 0.668627D-01 0.185010D-02 -0.122677D-02 0.113332D-01 21 -0.104448D-02 0.205779D-02 0.789760D-01 0.158868D-02 0.126098D-02 22 0.281118D-03 -0.611075D-02 0.115503D+00 -0.126997D-02 0.708869D-03 23 -0.332344D-02 0.140500D-02 0.245727D-02 -0.194713D-01 0.393659D-02 24 -0.521908D-01 0.133794D-02 -0.301137D-03 0.331348D-01 -0.205178D-02 25 0.159826D-01 -0.914209D-01 -0.164252D-01 0.131100D+00 -0.692788D-01 26 0.682728D-03 0.496579D-02 -0.200213D+00 0.266649D-02 -0.919853D-02 27 0.435139D-01 0.498930D-01 0.492277D-02 -0.105557D+00 -0.115325D-01 11 12 13 14 15 11 0.151555D+00 12 -0.333929D-02 0.184271D+00 13 0.257726D-03 0.473863D-02 0.465594D-01 14 0.341481D-03 0.750925D-04 0.346626D-03 0.290972D+00 15 0.447936D-03 -0.459396D-04 0.754912D-04 -0.131124D-01 0.225350D+00 16 -0.136625D+00 -0.145419D-01 0.142524D-02 -0.169310D-02 0.820724D-02 17 -0.176441D-01 -0.173035D+00 -0.486893D-01 0.132893D-02 0.845969D-03 18 0.258326D-03 0.148292D-02 -0.441332D-02 -0.280175D+00 -0.221476D+00 19 -0.857517D-02 -0.337854D-03 -0.871519D-03 0.770688D-03 -0.154623D-03 20 -0.132560D+00 0.860796D-03 -0.112331D-02 -0.119435D-03 -0.124373D-02 21 0.187985D-02 -0.152045D+00 0.715340D-02 -0.189200D-03 -0.224355D-04 22 -0.202260D-02 -0.342866D-02 0.762118D-03 0.776640D-03 -0.308582D-04 23 -0.113355D-02 -0.554589D-03 0.656784D-03 -0.716269D-01 0.463825D-02 24 0.575160D-03 -0.372832D-03 -0.684156D-03 0.453744D-02 -0.597841D-01 25 0.122664D+00 0.205582D-01 -0.106632D-01 -0.183206D-02 -0.264491D-02 26 0.209804D-01 0.135737D+00 0.269100D-02 0.895880D-04 -0.594546D-03 27 -0.180822D-02 -0.417022D-03 0.207887D-02 0.675933D-01 0.598369D-01 16 17 18 19 20 16 0.425754D+00 17 -0.197031D+00 0.483370D+00 18 -0.400157D-01 -0.225073D-01 0.580210D+00 19 -0.131766D-01 -0.300924D-01 -0.223845D-01 0.140908D+00 20 0.128241D+00 -0.224662D-02 -0.314134D-02 -0.154851D-01 0.192648D+00 21 -0.181904D-02 0.143943D+00 -0.161125D-03 0.210244D-03 0.364561D-02 22 0.134573D-02 0.969661D-03 0.919099D-03 0.260217D-03 -0.962541D-03 23 -0.145715D-01 0.121160D-03 0.785338D-01 0.298734D-03 0.559894D-03 24 0.232927D-01 -0.612267D-02 0.406102D-01 -0.490364D-03 -0.449894D-03 25 -0.221869D+00 0.109328D+00 0.537368D-01 -0.100480D+00 -0.177035D+00 26 0.531613D-01 -0.196495D+00 -0.637186D-02 0.467441D-02 -0.144875D-02 27 0.453955D-01 -0.194057D-01 -0.141741D+00 -0.298963D-01 -0.147172D-02 21 22 23 24 25 21 0.157992D+00 22 -0.364760D-02 0.701058D-01 23 -0.332709D-03 0.231609D-02 0.283339D-01 24 -0.105098D-03 -0.764898D-03 0.311991D-03 0.264171D-01 25 0.235159D-03 -0.504700D-03 -0.478531D-02 0.627674D-02 0.360717D+00 26 -0.157288D+00 -0.686421D-01 0.747648D-04 0.115296D-02 -0.698021D-01 27 -0.709967D-03 0.183966D-02 -0.267774D-01 -0.323485D-01 -0.146217D-01 26 27 26 0.285499D+00 27 0.577921D-02 0.982066D-01 Leave Link 716 at Fri Mar 13 15:10:41 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 --- -0.16313 0.00356 0.01044 0.01433 0.02078 Eigenvalues --- 0.02992 0.04389 0.06121 0.06834 0.07644 Eigenvalues --- 0.08839 0.12794 0.14715 0.23159 0.32460 Eigenvalues --- 0.40015 0.59627 0.80080 0.85638 0.94753 Eigenvalues --- 1.01913 Eigenvalue 1 out of range, new value = 0.163127 Eigenvector: 1 X1 0.77324 Y1 0.09342 Z1 -0.16761 X2 -0.07724 Y2 -0.06306 Z2 -0.05298 X3 0.03673 Y3 -0.03116 Z3 0.04604 X4 0.00121 Y4 -0.04703 Z4 -0.03819 X5 -0.05227 Y5 0.01760 Z5 0.05599 X6 -0.12144 Y6 -0.08158 Z6 -0.05957 X7 0.01911 Y7 0.28478 Z7 0.32740 X8 -0.01363 Y8 -0.11534 Z8 -0.04087 X9 -0.23420 Y9 -0.12379 Z9 -0.19823 Quadratic step=1.025D+00 exceeds max=3.000D-01 adjusted using Lamda=-3.209D-02. Angle between NR and scaled steps= 41.92 degrees. Angle between quadratic step and forces= 40.24 degrees. Linear search not attempted -- first point. TrRot= 0.007453 0.000056 0.011398 0.146534 -0.009251 -0.143480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.13318 -0.00601 0.00000 -0.04040 -0.01265 -0.14582 Y1 -1.18996 0.00071 0.00000 0.03403 0.03603 -1.15392 Z1 -1.80494 -0.00386 0.00000 -0.02611 -0.01775 -1.82269 X2 -0.70481 -0.00194 0.00000 -0.03867 -0.04140 -0.74620 Y2 -1.22471 -0.00102 0.00000 -0.02609 -0.03037 -1.25507 Z2 1.55413 0.00029 0.00000 -0.01977 -0.01690 1.53723 X3 -0.67109 -0.00030 0.00000 0.00002 0.01144 -0.65965 Y3 3.68939 0.00222 0.00000 0.02537 0.02562 3.71501 Z3 -1.68004 0.00034 0.00000 0.00881 0.01905 -1.66099 X4 -3.26411 0.00264 0.00000 0.01910 0.01467 -3.24943 Y4 2.58045 -0.00306 0.00000 -0.02890 -0.03937 2.54108 Z4 0.44766 0.00034 0.00000 0.01411 -0.00085 0.44682 X5 3.56541 -0.00729 0.00000 -0.06548 -0.04880 3.51661 Y5 -2.32510 -0.00304 0.00000 -0.03032 -0.01926 -2.34436 Z5 -0.23406 0.00131 0.00000 -0.00448 0.03586 -0.19821 X6 3.93591 -0.00112 0.00000 -0.02602 -0.00973 3.92619 Y6 1.03115 0.00058 0.00000 -0.00412 0.00964 1.04079 Z6 -1.11186 -0.00969 0.00000 -0.21675 -0.16813 -1.27999 X7 0.01265 0.00344 0.00000 -0.00552 0.00181 0.01446 Y7 0.02692 -0.01741 0.00000 -0.05781 -0.05777 -0.03085 Z7 0.06020 0.00074 0.00000 -0.03569 -0.02427 0.03593 X8 -1.37356 0.00138 0.00000 0.01477 0.01827 -1.35529 Y8 2.29291 0.00664 0.00000 0.01385 0.01020 2.30311 Z8 -0.33292 -0.00308 0.00000 0.00115 0.00317 -0.32974 X9 2.65605 0.00919 0.00000 0.05257 0.06638 2.72243 Y9 -0.53243 0.01439 0.00000 0.05623 0.06528 -0.46715 Z9 -0.68370 0.01362 0.00000 0.13423 0.16982 -0.51388 Item Value Threshold Converged? 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Adolescence is enough suffering for anyone. -- John Ciardi Job cpu time: 0 days 0 hours 3 minutes 16.3 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 13 15:10:43 2009.