Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /tmp/pbs.2409303.cx1/Gau-6150.inp -scrdir=/tmp/pbs.2409303.cx1/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 6151. 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_opt+freq_ts1_dftuccpvdz_tschk1 %mem=1200mb %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------------------------ #p opt=(ts,readfc) geom=check guess=read freq ub3lyp/cc-pvdz ------------------------------------------------------------ 1/5=1,10=3,14=-1,18=20,26=3,29=2,38=1/1,3; 2/9=110,40=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; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=16,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,7=2,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Fri Mar 13 15:21:44 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l101.exe) ------------------------------------------------ stable et reopt wavefunction ts1 checked article ------------------------------------------------ Redundant internal coordinates taken from checkpoint file: /work/alasoro/13march/aurelie_opt+freq_ts1_dftuccpvdz_tschk1.chk Charge = 0 Multiplicity = 1 C,0,0.0045378619,0.0004524265,0.0027801432 C,0,0.0043909739,0.0003169719,1.4924289062 C,0,1.3315025722,0.0006706334,-0.6741379003 H,0,-0.5939986444,-0.8673685605,-0.3639635746 H,0,-0.5941839507,0.8681942989,-0.3638466168 H,0,0.9357455305,0.0010288119,2.0638610308 H,0,-0.9406704995,-0.0002915094,2.0393440593 H,0,1.3893472826,0.0012322046,-1.7645100935 H,0,2.2636936619,0.0000400648,-0.1040712389 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 IAtWgt= 12 12 12 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 1 1 1 1 1 1 AtZEff= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Leave Link 101 at Fri Mar 13 15:21:45 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Force constant matrix read from checkpoint file: /work/alasoro/13march/aurelie_opt+freq_ts1_dftuccpvdz_tschk1.chk NVar current= 32 chk= 32 common= 32. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4896 D2E/DX2 = 0.3172 ! ! R2 R(1,3) 1.4896 D2E/DX2 = 0.3172 ! ! R3 R(1,4) 1.1162 D2E/DX2 = 0.3001 ! ! R4 R(1,5) 1.1162 D2E/DX2 = 0.3001 ! ! R5 R(2,6) 1.0927 D2E/DX2 = 0.3602 ! ! R6 R(2,7) 1.0919 D2E/DX2 = 0.3614 ! ! R7 R(3,8) 1.0919 D2E/DX2 = 0.3614 ! ! R8 R(3,9) 1.0927 D2E/DX2 = 0.3602 ! ! A1 A(2,1,3) 117.0329 D2E/DX2 = 0.1126 ! ! A2 A(2,1,4) 109.1745 D2E/DX2 = 0.0532 ! ! A3 A(2,1,5) 109.1767 D2E/DX2 = 0.0532 ! ! A4 A(3,1,4) 109.1766 D2E/DX2 = 0.0532 ! ! A5 A(3,1,5) 109.1746 D2E/DX2 = 0.0532 ! ! A6 A(4,1,5) 102.0565 D2E/DX2 = 0.0208 ! ! A7 A(1,2,6) 121.5255 D2E/DX2 = 0.0742 ! ! A8 A(1,2,7) 120.064 D2E/DX2 = 0.0746 ! ! A9 A(6,2,7) 118.4105 D2E/DX2 = 0.0668 ! ! A10 A(1,3,8) 120.064 D2E/DX2 = 0.0746 ! ! A11 A(1,3,9) 121.5255 D2E/DX2 = 0.0742 ! ! A12 A(8,3,9) 118.4105 D2E/DX2 = 0.0668 ! ! D1 D(3,1,2,6) 0.0402 D2E/DX2 = 0.0085 ! ! D2 D(3,1,2,7) -179.9729 D2E/DX2 = 0.0099 ! ! D3 D(4,1,2,6) 124.6416 D2E/DX2 = 0.0098 ! ! D4 D(4,1,2,7) -55.3715 D2E/DX2 = 0.0107 ! ! D5 D(5,1,2,6) -124.5604 D2E/DX2 = 0.0098 ! ! D6 D(5,1,2,7) 55.4265 D2E/DX2 = 0.0107 ! ! D7 D(2,1,3,8) -179.9724 D2E/DX2 = 0.0099 ! ! D8 D(2,1,3,9) 0.0424 D2E/DX2 = 0.0085 ! ! D9 D(4,1,3,8) 55.4273 D2E/DX2 = 0.0107 ! ! D10 D(4,1,3,9) -124.558 D2E/DX2 = 0.0098 ! ! D11 D(5,1,3,8) -55.3707 D2E/DX2 = 0.0107 ! ! D12 D(5,1,3,9) 124.6441 D2E/DX2 = 0.0098 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 42 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 13 15:21:47 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 0.004538 0.000452 0.002780 2 6 0 0.004391 0.000317 1.492429 3 6 0 1.331503 0.000671 -0.674138 4 1 0 -0.593999 -0.867369 -0.363964 5 1 0 -0.594184 0.868194 -0.363847 6 1 0 0.935746 0.001029 2.063861 7 1 0 -0.940670 -0.000292 2.039344 8 1 0 1.389347 0.001232 -1.764510 9 1 0 2.263694 0.000040 -0.104071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489649 0.000000 3 C 1.489649 2.540716 0.000000 4 H 1.116181 2.134746 2.134773 0.000000 5 H 1.116181 2.134774 2.134747 1.735563 0.000000 6 H 2.261681 1.092683 2.766453 2.998093 2.997737 7 H 2.245220 1.091906 3.539174 2.578351 2.578691 8 H 2.245220 3.539175 1.091906 2.578693 2.578348 9 H 2.261681 2.766453 1.092683 2.997724 2.998106 6 7 8 9 6 H 0.000000 7 H 1.876577 0.000000 8 H 3.855150 4.460750 0.000000 9 H 2.542317 3.855150 1.876577 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.507855 0.000002 2 6 0 -1.270358 0.270120 -0.000017 3 6 0 1.270358 0.270120 0.000011 4 1 0 -0.000032 -1.209855 0.867790 5 1 0 0.000032 -1.209870 -0.867773 6 1 0 -1.271159 1.362803 -0.000678 7 1 0 -2.230375 -0.250096 0.000423 8 1 0 2.230375 -0.250096 -0.000430 9 1 0 1.271158 1.362803 0.000693 --------------------------------------------------------------------- Rotational constants (GHZ): 38.3351223 9.4404655 7.9361402 Leave Link 202 at Fri Mar 13 15:21:48 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 69.0633841700 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 15:21:50 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 15:21:51 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 13 15:21:52 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_opt+freq_ts1_dftuccpvdz_tschk1.chk Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.9848 Leave Link 401 at Fri Mar 13 15:21:54 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -117.803160624646 DIIS: error= 1.39D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803160624646 IErMin= 1 ErrMin= 1.39D-09 ErrMax= 1.39D-09 EMaxC= 1.00D-01 BMatC= 3.59D-16 BMatP= 3.59D-16 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=2.41D-10 MaxDP=4.96D-09 OVMax= 6.48D-09 SCF Done: E(UB+HF-LYP) = -117.803160625 A.U. after 1 cycles Convg = 0.2412D-09 -V/T = 2.0085 S**2 = 0.9848 KE= 1.168073037747D+02 PE=-4.102572659074D+02 EE= 1.065834173381D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9848, after 0.0524 Leave Link 502 at Fri Mar 13 15:21:58 2009, MaxMem= 157286400 cpu: 2.8 (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 -- -10.20010 -10.19055 -10.17669 -0.77968 -0.65044 Alpha occ. eigenvalues -- -0.56789 -0.45168 -0.41866 -0.41654 -0.36365 Alpha occ. eigenvalues -- -0.35671 -0.20172 Alpha virt. eigenvalues -- -0.04616 0.07164 0.09406 0.10994 0.13093 Alpha virt. eigenvalues -- 0.13953 0.16018 0.22536 0.29869 0.40567 Alpha virt. eigenvalues -- 0.42850 0.48339 0.48540 0.50862 0.53805 Alpha virt. eigenvalues -- 0.56138 0.56958 0.63842 0.64470 0.66269 Alpha virt. eigenvalues -- 0.66299 0.68097 0.70097 0.85720 0.86794 Alpha virt. eigenvalues -- 0.91227 0.94655 0.97162 1.01729 1.27261 Alpha virt. eigenvalues -- 1.30751 1.35638 1.38649 1.41151 1.45189 Alpha virt. eigenvalues -- 1.46492 1.48951 1.57914 1.58122 1.65090 Alpha virt. eigenvalues -- 1.66501 1.69486 1.72504 1.77618 1.79079 Alpha virt. eigenvalues -- 1.86835 1.87213 1.97280 2.02794 2.05729 Alpha virt. eigenvalues -- 2.16143 2.17282 2.21212 2.24012 2.38280 Alpha virt. eigenvalues -- 2.49653 2.51201 2.57236 2.57989 2.82052 Beta occ. eigenvalues -- -10.20010 -10.19055 -10.17669 -0.77968 -0.65044 Beta occ. eigenvalues -- -0.56789 -0.45168 -0.41866 -0.41654 -0.36365 Beta occ. eigenvalues -- -0.35671 -0.20172 Beta virt. eigenvalues -- -0.04616 0.07164 0.09406 0.10994 0.13093 Beta virt. eigenvalues -- 0.13953 0.16018 0.22536 0.29869 0.40567 Beta virt. eigenvalues -- 0.42850 0.48339 0.48540 0.50862 0.53805 Beta virt. eigenvalues -- 0.56138 0.56958 0.63842 0.64470 0.66269 Beta virt. eigenvalues -- 0.66299 0.68097 0.70097 0.85720 0.86794 Beta virt. eigenvalues -- 0.91227 0.94655 0.97162 1.01729 1.27261 Beta virt. eigenvalues -- 1.30751 1.35638 1.38649 1.41151 1.45189 Beta virt. eigenvalues -- 1.46492 1.48951 1.57914 1.58122 1.65090 Beta virt. eigenvalues -- 1.66501 1.69486 1.72504 1.77618 1.79079 Beta virt. eigenvalues -- 1.86835 1.87213 1.97280 2.02794 2.05729 Beta virt. eigenvalues -- 2.16143 2.17282 2.21212 2.24012 2.38280 Beta virt. eigenvalues -- 2.49653 2.51201 2.57236 2.57989 2.82052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.504795 0.444162 0.444162 0.367110 0.367111 -0.034006 2 C 0.444162 4.977507 -0.052580 -0.034662 -0.034696 0.396252 3 C 0.444162 -0.052580 4.977507 -0.034696 -0.034661 -0.009979 4 H 0.367110 -0.034662 -0.034696 0.699496 -0.039418 0.005119 5 H 0.367111 -0.034696 -0.034661 -0.039418 0.699496 0.005107 6 H -0.034006 0.396252 -0.009979 0.005119 0.005107 0.651414 7 H -0.012116 0.375491 0.005443 -0.003460 -0.003446 -0.044658 8 H -0.012116 0.005443 0.375491 -0.003445 -0.003461 0.000371 9 H -0.034006 -0.009979 0.396252 0.005107 0.005119 0.004580 7 8 9 1 C -0.012116 -0.012116 -0.034006 2 C 0.375491 0.005443 -0.009979 3 C 0.005443 0.375491 0.396252 4 H -0.003460 -0.003445 0.005107 5 H -0.003446 -0.003461 0.005119 6 H -0.044658 0.000371 0.004580 7 H 0.662945 -0.000408 0.000371 8 H -0.000408 0.662945 -0.044658 9 H 0.000371 -0.044658 0.651414 Mulliken atomic charges: 1 1 C -0.035095 2 C -0.066939 3 C -0.066939 4 H 0.038849 5 H 0.038849 6 H 0.025800 7 H 0.019837 8 H 0.019837 9 H 0.025800 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.042603 2 C -0.021302 3 C -0.021302 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 0.000000 -0.039589 0.039589 -0.000001 0.000001 -0.000224 2 C -0.039589 1.122344 0.000000 -0.025766 -0.025817 0.006518 3 C 0.039589 0.000000 -1.122344 0.025817 0.025765 0.000662 4 H -0.000001 -0.025766 0.025817 -0.000109 0.000000 -0.000134 5 H 0.000001 -0.025817 0.025765 0.000000 0.000109 -0.000131 6 H -0.000224 0.006518 0.000662 -0.000134 -0.000131 -0.050364 7 H -0.002063 0.008512 -0.000178 0.000069 0.000071 0.003375 8 H 0.002063 0.000178 -0.008512 -0.000071 -0.000069 -0.000035 9 H 0.000224 -0.000662 -0.006518 0.000131 0.000134 0.000000 7 8 9 1 C -0.002063 0.002063 0.000224 2 C 0.008512 0.000178 -0.000662 3 C -0.000178 -0.008512 -0.006518 4 H 0.000069 -0.000071 0.000131 5 H 0.000071 -0.000069 0.000134 6 H 0.003375 -0.000035 0.000000 7 H -0.049058 0.000000 0.000035 8 H 0.000000 0.049058 -0.003375 9 H 0.000035 -0.003375 0.050364 Mulliken atomic spin densities: 1 1 C 0.000000 2 C 1.045718 3 C -1.045718 4 H -0.000064 5 H 0.000064 6 H -0.040332 7 H -0.039236 8 H 0.039236 9 H 0.040332 Sum of Mulliken spin densities= 0.00000 Electronic spatial extent (au): = 199.8364 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3883 Z= 0.0000 Tot= 0.3883 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.3166 YY= -19.0269 ZZ= -21.7392 XY= 0.0000 XZ= -0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0443 YY= 1.3340 ZZ= -1.3783 XY= 0.0000 XZ= -0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.9070 ZZZ= 0.0001 XYY= 0.0000 XXY= -1.6050 XXZ= 0.0000 XZZ= 0.0000 YZZ= -1.4478 YYZ= 0.0000 XYZ= 0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -178.4854 YYYY= -61.4139 ZZZZ= -30.4454 XXXY= 0.0000 XXXZ= -0.0056 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -40.8168 XXZZ= -40.2274 YYZZ= -15.6094 XXYZ= 0.0000 YYXZ= 0.0023 ZZXY= 0.0000 N-N= 6.906338416998D+01 E-N=-4.102572657209D+02 KE= 1.168073037747D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 C(13) 0.12413 69.77323 24.89682 23.27384 3 C(13) -0.12413 -69.77323 -24.89682 -23.27385 4 H(1) -0.00003 -0.06491 -0.02316 -0.02165 5 H(1) 0.00003 0.06492 0.02316 0.02165 6 H(1) -0.01311 -29.29081 -10.45169 -9.77036 7 H(1) -0.01261 -28.17240 -10.05261 -9.39730 8 H(1) 0.01261 28.17240 10.05261 9.39730 9 H(1) 0.01311 29.29081 10.45169 9.77036 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom -0.553222 -0.531830 1.085052 3 Atom 0.553222 0.531830 -1.085052 4 Atom -0.000005 0.000005 0.000000 5 Atom 0.000005 -0.000005 0.000000 6 Atom -0.080772 0.077442 0.003330 7 Atom 0.033786 -0.033948 0.000162 8 Atom -0.033786 0.033948 -0.000162 9 Atom 0.080772 -0.077442 -0.003330 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.026928 0.000001 0.000018 2 Atom 0.003927 0.000383 0.000861 3 Atom 0.003927 -0.000389 0.000880 4 Atom -0.022175 0.008198 0.000000 5 Atom -0.022175 -0.008198 0.000000 6 Atom 0.007308 0.000016 -0.000045 7 Atom 0.061982 -0.000035 0.000009 8 Atom 0.061982 0.000036 0.000010 9 Atom 0.007308 -0.000016 -0.000047 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0269 -3.613 -1.289 -1.205 0.7071 0.7071 -0.0005 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0007 0.0000 1.0000 Bcc 0.0269 3.613 1.289 1.205 0.7071 -0.7071 -0.0005 Baa -0.5539 -74.331 -26.523 -24.794 0.9846 -0.1750 -0.0001 2 C(13) Bbb -0.5311 -71.273 -25.432 -23.774 0.1750 0.9846 -0.0006 Bcc 1.0851 145.604 51.955 48.568 0.0002 0.0005 1.0000 Baa -1.0851 -145.604 -51.955 -48.568 0.0002 -0.0005 1.0000 3 C(13) Bbb 0.5311 71.273 25.432 23.774 -0.1750 0.9846 0.0006 Bcc 0.5539 74.331 26.523 24.794 0.9846 0.1750 -0.0001 Baa -0.0236 -12.615 -4.501 -4.208 0.7072 0.6632 -0.2452 4 H(1) Bbb 0.0000 0.001 0.000 0.000 0.0001 0.3468 0.9380 Bcc 0.0236 12.614 4.501 4.208 0.7070 -0.6633 0.2452 Baa -0.0236 -12.614 -4.501 -4.208 0.7070 0.6633 0.2452 5 H(1) Bbb 0.0000 -0.001 0.000 0.000 0.0001 -0.3467 0.9380 Bcc 0.0236 12.615 4.501 4.208 0.7072 -0.6632 -0.2452 Baa -0.0811 -43.276 -15.442 -14.435 0.9989 -0.0460 -0.0002 6 H(1) Bbb 0.0033 1.777 0.634 0.593 0.0002 0.0006 1.0000 Bcc 0.0778 41.499 14.808 13.843 0.0460 0.9989 -0.0006 Baa -0.0707 -37.729 -13.462 -12.585 -0.5102 0.8601 -0.0004 7 H(1) Bbb 0.0002 0.086 0.031 0.029 0.0001 0.0005 1.0000 Bcc 0.0705 37.642 13.432 12.556 0.8601 0.5102 -0.0004 Baa -0.0705 -37.642 -13.432 -12.556 0.8601 -0.5102 -0.0004 8 H(1) Bbb -0.0002 -0.086 -0.031 -0.029 0.0001 -0.0005 1.0000 Bcc 0.0707 37.729 13.462 12.585 0.5102 0.8601 0.0004 Baa -0.0778 -41.499 -14.808 -13.843 -0.0460 0.9989 0.0006 9 H(1) Bbb -0.0033 -1.777 -0.634 -0.593 0.0002 -0.0006 1.0000 Bcc 0.0811 43.276 15.442 14.435 0.9989 0.0460 -0.0002 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Mar 13 15:22:00 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Mar 13 15:22:01 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 13 15:22:03 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first 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 15:22:09 2009, MaxMem= 157286400 cpu: 5.1 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-2.02564285D-08-1.52772552D-01 8.21254687D-06 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000017 -0.000000025 -0.000000035 2 6 0.000000779 0.000000453 0.000000372 3 6 0.000000759 -0.000000512 0.000000531 4 1 0.000000292 -0.000000058 -0.000000332 5 1 -0.000000120 0.000000057 0.000000471 6 1 0.000000301 0.000000555 -0.000000669 7 1 -0.000000227 -0.000000385 -0.000001309 8 1 -0.000001280 0.000000419 0.000000426 9 1 -0.000000487 -0.000000504 0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001309 RMS 0.000000546 Leave Link 716 at Fri Mar 13 15:22:11 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001606 RMS 0.000000721 Search for a saddle point. Step number 1 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- -0.00044 0.00053 0.00520 0.00639 0.03760 Eigenvalues --- 0.04401 0.08053 0.09588 0.09941 0.10292 Eigenvalues --- 0.10751 0.11437 0.17647 0.29456 0.29843 Eigenvalues --- 0.31692 0.34660 0.36044 0.36126 0.36189 Eigenvalues --- 0.363721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00001 0.00001 0.00000 0.00000 0.00000 R6 R7 R8 A1 A2 1 0.00000 0.00000 0.00000 -0.00005 -0.00552 A3 A4 A5 A6 A7 1 0.00554 0.00554 -0.00552 0.00003 -0.00003 A8 A9 A10 A11 A12 1 0.00001 0.00000 0.00001 -0.00004 0.00000 D1 D2 D3 D4 D5 1 0.33687 0.22598 0.33963 0.22874 0.33968 D6 D7 D8 D9 D10 1 0.22879 0.22598 0.33687 0.22879 0.33968 D11 D12 1 0.22874 0.33963 RFO step: Lambda0=2.008359143D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038129 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81503 0.00000 0.00000 0.00000 0.00000 2.81502 R2 2.81503 0.00000 0.00000 0.00000 0.00000 2.81502 R3 2.10928 0.00000 0.00000 0.00000 0.00000 2.10928 R4 2.10928 0.00000 0.00000 0.00000 0.00000 2.10928 R5 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R6 2.06340 0.00000 0.00000 0.00000 0.00000 2.06340 R7 2.06340 0.00000 0.00000 0.00000 0.00000 2.06340 R8 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 A1 2.04261 0.00000 0.00000 0.00000 0.00000 2.04261 A2 1.90545 0.00000 0.00000 0.00002 0.00002 1.90547 A3 1.90549 0.00000 0.00000 -0.00002 -0.00002 1.90547 A4 1.90549 0.00000 0.00000 -0.00002 -0.00002 1.90547 A5 1.90546 0.00000 0.00000 0.00002 0.00002 1.90547 A6 1.78122 0.00000 0.00000 0.00000 0.00000 1.78122 A7 2.12102 0.00000 0.00000 0.00000 0.00000 2.12102 A8 2.09551 0.00000 0.00000 -0.00001 -0.00001 2.09550 A9 2.06665 0.00000 0.00000 0.00001 0.00001 2.06667 A10 2.09551 0.00000 0.00000 -0.00001 -0.00001 2.09550 A11 2.12102 0.00000 0.00000 0.00000 0.00000 2.12102 A12 2.06665 0.00000 0.00000 0.00001 0.00001 2.06667 D1 0.00070 0.00000 0.00000 -0.00070 -0.00070 0.00000 D2 -3.14112 0.00000 0.00000 -0.00047 -0.00047 -3.14159 D3 2.17541 0.00000 0.00000 -0.00071 -0.00071 2.17470 D4 -0.96641 0.00000 0.00000 -0.00048 -0.00048 -0.96690 D5 -2.17399 0.00000 0.00000 -0.00071 -0.00071 -2.17470 D6 0.96737 0.00000 0.00000 -0.00048 -0.00048 0.96690 D7 -3.14111 0.00000 0.00000 -0.00048 -0.00048 -3.14159 D8 0.00074 0.00000 0.00000 -0.00074 -0.00074 0.00000 D9 0.96739 0.00000 0.00000 -0.00049 -0.00049 0.96690 D10 -2.17395 0.00000 0.00000 -0.00075 -0.00075 -2.17470 D11 -0.96640 0.00000 0.00000 -0.00049 -0.00049 -0.96690 D12 2.17545 0.00000 0.00000 -0.00075 -0.00075 2.17470 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001317 0.001800 YES RMS Displacement 0.000381 0.001200 YES Predicted change in Energy= 9.542876D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4896 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4896 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1162 -DE/DX = 0.0 ! ! R4 R(1,5) 1.1162 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0927 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0919 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0919 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0927 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.0329 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.1745 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.1767 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.1766 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.1746 -DE/DX = 0.0 ! ! A6 A(4,1,5) 102.0565 -DE/DX = 0.0 ! ! A7 A(1,2,6) 121.5255 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.064 -DE/DX = 0.0 ! ! A9 A(6,2,7) 118.4105 -DE/DX = 0.0 ! ! A10 A(1,3,8) 120.064 -DE/DX = 0.0 ! ! A11 A(1,3,9) 121.5255 -DE/DX = 0.0 ! ! A12 A(8,3,9) 118.4105 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) 0.0402 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) -179.9729 -DE/DX = 0.0 ! ! D3 D(4,1,2,6) 124.6416 -DE/DX = 0.0 ! ! D4 D(4,1,2,7) -55.3715 -DE/DX = 0.0 ! ! D5 D(5,1,2,6) -124.5604 -DE/DX = 0.0 ! ! D6 D(5,1,2,7) 55.4265 -DE/DX = 0.0 ! ! D7 D(2,1,3,8) -179.9724 -DE/DX = 0.0 ! ! D8 D(2,1,3,9) 0.0424 -DE/DX = 0.0 ! ! D9 D(4,1,3,8) 55.4273 -DE/DX = 0.0 ! ! D10 D(4,1,3,9) -124.558 -DE/DX = 0.0 ! ! D11 D(5,1,3,8) -55.3707 -DE/DX = 0.0 ! ! D12 D(5,1,3,9) 124.6441 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 7 0.000 Angstoms. Leave Link 103 at Fri Mar 13 15:22:12 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 0.004538 0.000452 0.002780 2 6 0 0.004391 0.000317 1.492429 3 6 0 1.331503 0.000671 -0.674138 4 1 0 -0.593999 -0.867369 -0.363964 5 1 0 -0.594184 0.868194 -0.363847 6 1 0 0.935746 0.001029 2.063861 7 1 0 -0.940670 -0.000292 2.039344 8 1 0 1.389347 0.001232 -1.764510 9 1 0 2.263694 0.000040 -0.104071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489649 0.000000 3 C 1.489649 2.540716 0.000000 4 H 1.116181 2.134746 2.134773 0.000000 5 H 1.116181 2.134774 2.134747 1.735563 0.000000 6 H 2.261681 1.092683 2.766453 2.998093 2.997737 7 H 2.245220 1.091906 3.539174 2.578351 2.578691 8 H 2.245220 3.539175 1.091906 2.578693 2.578348 9 H 2.261681 2.766453 1.092683 2.997724 2.998106 6 7 8 9 6 H 0.000000 7 H 1.876577 0.000000 8 H 3.855150 4.460750 0.000000 9 H 2.542317 3.855150 1.876577 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.507855 0.000002 2 6 0 -1.270358 0.270120 -0.000017 3 6 0 1.270358 0.270120 0.000011 4 1 0 -0.000032 -1.209855 0.867790 5 1 0 0.000032 -1.209870 -0.867773 6 1 0 -1.271159 1.362803 -0.000678 7 1 0 -2.230375 -0.250096 0.000423 8 1 0 2.230375 -0.250096 -0.000430 9 1 0 1.271158 1.362803 0.000693 --------------------------------------------------------------------- Rotational constants (GHZ): 38.3351223 9.4404655 7.9361402 Leave Link 202 at Fri Mar 13 15:22:14 2009, MaxMem= 157286400 cpu: 0.1 (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 -- -10.20010 -10.19055 -10.17669 -0.77968 -0.65044 Alpha occ. eigenvalues -- -0.56789 -0.45168 -0.41866 -0.41654 -0.36365 Alpha occ. eigenvalues -- -0.35671 -0.20172 Alpha virt. eigenvalues -- -0.04616 0.07164 0.09406 0.10994 0.13093 Alpha virt. eigenvalues -- 0.13953 0.16018 0.22536 0.29869 0.40567 Alpha virt. eigenvalues -- 0.42850 0.48339 0.48540 0.50862 0.53805 Alpha virt. eigenvalues -- 0.56138 0.56958 0.63842 0.64470 0.66269 Alpha virt. eigenvalues -- 0.66299 0.68097 0.70097 0.85720 0.86794 Alpha virt. eigenvalues -- 0.91227 0.94655 0.97162 1.01729 1.27261 Alpha virt. eigenvalues -- 1.30751 1.35638 1.38649 1.41151 1.45189 Alpha virt. eigenvalues -- 1.46492 1.48951 1.57914 1.58122 1.65090 Alpha virt. eigenvalues -- 1.66501 1.69486 1.72504 1.77618 1.79079 Alpha virt. eigenvalues -- 1.86835 1.87213 1.97280 2.02794 2.05729 Alpha virt. eigenvalues -- 2.16143 2.17282 2.21212 2.24012 2.38280 Alpha virt. eigenvalues -- 2.49653 2.51201 2.57236 2.57989 2.82052 Beta occ. eigenvalues -- -10.20010 -10.19055 -10.17669 -0.77968 -0.65044 Beta occ. eigenvalues -- -0.56789 -0.45168 -0.41866 -0.41654 -0.36365 Beta occ. eigenvalues -- -0.35671 -0.20172 Beta virt. eigenvalues -- -0.04616 0.07164 0.09406 0.10994 0.13093 Beta virt. eigenvalues -- 0.13953 0.16018 0.22536 0.29869 0.40567 Beta virt. eigenvalues -- 0.42850 0.48339 0.48540 0.50862 0.53805 Beta virt. eigenvalues -- 0.56138 0.56958 0.63842 0.64470 0.66269 Beta virt. eigenvalues -- 0.66299 0.68097 0.70097 0.85720 0.86794 Beta virt. eigenvalues -- 0.91227 0.94655 0.97162 1.01729 1.27261 Beta virt. eigenvalues -- 1.30751 1.35638 1.38649 1.41151 1.45189 Beta virt. eigenvalues -- 1.46492 1.48951 1.57914 1.58122 1.65090 Beta virt. eigenvalues -- 1.66501 1.69486 1.72504 1.77618 1.79079 Beta virt. eigenvalues -- 1.86835 1.87213 1.97280 2.02794 2.05729 Beta virt. eigenvalues -- 2.16143 2.17282 2.21212 2.24012 2.38280 Beta virt. eigenvalues -- 2.49653 2.51201 2.57236 2.57989 2.82052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.504795 0.444162 0.444162 0.367110 0.367111 -0.034006 2 C 0.444162 4.977507 -0.052580 -0.034662 -0.034696 0.396252 3 C 0.444162 -0.052580 4.977507 -0.034696 -0.034661 -0.009979 4 H 0.367110 -0.034662 -0.034696 0.699496 -0.039418 0.005119 5 H 0.367111 -0.034696 -0.034661 -0.039418 0.699496 0.005107 6 H -0.034006 0.396252 -0.009979 0.005119 0.005107 0.651414 7 H -0.012116 0.375491 0.005443 -0.003460 -0.003446 -0.044658 8 H -0.012116 0.005443 0.375491 -0.003445 -0.003461 0.000371 9 H -0.034006 -0.009979 0.396252 0.005107 0.005119 0.004580 7 8 9 1 C -0.012116 -0.012116 -0.034006 2 C 0.375491 0.005443 -0.009979 3 C 0.005443 0.375491 0.396252 4 H -0.003460 -0.003445 0.005107 5 H -0.003446 -0.003461 0.005119 6 H -0.044658 0.000371 0.004580 7 H 0.662945 -0.000408 0.000371 8 H -0.000408 0.662945 -0.044658 9 H 0.000371 -0.044658 0.651414 Mulliken atomic charges: 1 1 C -0.035095 2 C -0.066939 3 C -0.066939 4 H 0.038849 5 H 0.038849 6 H 0.025800 7 H 0.019837 8 H 0.019837 9 H 0.025800 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.042603 2 C -0.021302 3 C -0.021302 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 0.000000 -0.039589 0.039589 -0.000001 0.000001 -0.000224 2 C -0.039589 1.122344 0.000000 -0.025766 -0.025817 0.006518 3 C 0.039589 0.000000 -1.122344 0.025817 0.025765 0.000662 4 H -0.000001 -0.025766 0.025817 -0.000109 0.000000 -0.000134 5 H 0.000001 -0.025817 0.025765 0.000000 0.000109 -0.000131 6 H -0.000224 0.006518 0.000662 -0.000134 -0.000131 -0.050364 7 H -0.002063 0.008512 -0.000178 0.000069 0.000071 0.003375 8 H 0.002063 0.000178 -0.008512 -0.000071 -0.000069 -0.000035 9 H 0.000224 -0.000662 -0.006518 0.000131 0.000134 0.000000 7 8 9 1 C -0.002063 0.002063 0.000224 2 C 0.008512 0.000178 -0.000662 3 C -0.000178 -0.008512 -0.006518 4 H 0.000069 -0.000071 0.000131 5 H 0.000071 -0.000069 0.000134 6 H 0.003375 -0.000035 0.000000 7 H -0.049058 0.000000 0.000035 8 H 0.000000 0.049058 -0.003375 9 H 0.000035 -0.003375 0.050364 Mulliken atomic spin densities: 1 1 C 0.000000 2 C 1.045718 3 C -1.045718 4 H -0.000064 5 H 0.000064 6 H -0.040332 7 H -0.039236 8 H 0.039236 9 H 0.040332 Sum of Mulliken spin densities= 0.00000 Electronic spatial extent (au): = 199.8364 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3883 Z= 0.0000 Tot= 0.3883 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.3166 YY= -19.0269 ZZ= -21.7392 XY= 0.0000 XZ= -0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0443 YY= 1.3340 ZZ= -1.3783 XY= 0.0000 XZ= -0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.9070 ZZZ= 0.0001 XYY= 0.0000 XXY= -1.6050 XXZ= 0.0000 XZZ= 0.0000 YZZ= -1.4478 YYZ= 0.0000 XYZ= 0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -178.4854 YYYY= -61.4139 ZZZZ= -30.4454 XXXY= 0.0000 XXXZ= -0.0056 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -40.8168 XXZZ= -40.2274 YYZZ= -15.6094 XXYZ= 0.0000 YYXZ= 0.0023 ZZXY= 0.0000 N-N= 6.906338416998D+01 E-N=-4.102572657209D+02 KE= 1.168073037747D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 C(13) 0.12413 69.77323 24.89682 23.27384 3 C(13) -0.12413 -69.77323 -24.89682 -23.27385 4 H(1) -0.00003 -0.06491 -0.02316 -0.02165 5 H(1) 0.00003 0.06492 0.02316 0.02165 6 H(1) -0.01311 -29.29081 -10.45169 -9.77036 7 H(1) -0.01261 -28.17240 -10.05261 -9.39730 8 H(1) 0.01261 28.17240 10.05261 9.39730 9 H(1) 0.01311 29.29081 10.45169 9.77036 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom -0.553222 -0.531830 1.085052 3 Atom 0.553222 0.531830 -1.085052 4 Atom -0.000005 0.000005 0.000000 5 Atom 0.000005 -0.000005 0.000000 6 Atom -0.080772 0.077442 0.003330 7 Atom 0.033786 -0.033948 0.000162 8 Atom -0.033786 0.033948 -0.000162 9 Atom 0.080772 -0.077442 -0.003330 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.026928 0.000001 0.000018 2 Atom 0.003927 0.000383 0.000861 3 Atom 0.003927 -0.000389 0.000880 4 Atom -0.022175 0.008198 0.000000 5 Atom -0.022175 -0.008198 0.000000 6 Atom 0.007308 0.000016 -0.000045 7 Atom 0.061982 -0.000035 0.000009 8 Atom 0.061982 0.000036 0.000010 9 Atom 0.007308 -0.000016 -0.000047 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0269 -3.613 -1.289 -1.205 0.7071 0.7071 -0.0005 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0007 0.0000 1.0000 Bcc 0.0269 3.613 1.289 1.205 0.7071 -0.7071 -0.0005 Baa -0.5539 -74.331 -26.523 -24.794 0.9846 -0.1750 -0.0001 2 C(13) Bbb -0.5311 -71.273 -25.432 -23.774 0.1750 0.9846 -0.0006 Bcc 1.0851 145.604 51.955 48.568 0.0002 0.0005 1.0000 Baa -1.0851 -145.604 -51.955 -48.568 0.0002 -0.0005 1.0000 3 C(13) Bbb 0.5311 71.273 25.432 23.774 -0.1750 0.9846 0.0006 Bcc 0.5539 74.331 26.523 24.794 0.9846 0.1750 -0.0001 Baa -0.0236 -12.615 -4.501 -4.208 0.7072 0.6632 -0.2452 4 H(1) Bbb 0.0000 0.001 0.000 0.000 0.0001 0.3468 0.9380 Bcc 0.0236 12.614 4.501 4.208 0.7070 -0.6633 0.2452 Baa -0.0236 -12.614 -4.501 -4.208 0.7070 0.6633 0.2452 5 H(1) Bbb 0.0000 -0.001 0.000 0.000 0.0001 -0.3467 0.9380 Bcc 0.0236 12.615 4.501 4.208 0.7072 -0.6632 -0.2452 Baa -0.0811 -43.276 -15.442 -14.435 0.9989 -0.0460 -0.0002 6 H(1) Bbb 0.0033 1.777 0.634 0.593 0.0002 0.0006 1.0000 Bcc 0.0778 41.499 14.808 13.843 0.0460 0.9989 -0.0006 Baa -0.0707 -37.729 -13.462 -12.585 -0.5102 0.8601 -0.0004 7 H(1) Bbb 0.0002 0.086 0.031 0.029 0.0001 0.0005 1.0000 Bcc 0.0705 37.642 13.432 12.556 0.8601 0.5102 -0.0004 Baa -0.0705 -37.642 -13.432 -12.556 0.8601 -0.5102 -0.0004 8 H(1) Bbb -0.0002 -0.086 -0.031 -0.029 0.0001 -0.0005 1.0000 Bcc 0.0707 37.729 13.462 12.585 0.5102 0.8601 0.0004 Baa -0.0778 -41.499 -14.808 -13.843 -0.0460 0.9989 0.0006 9 H(1) Bbb -0.0033 -1.777 -0.634 -0.593 0.0002 -0.0006 1.0000 Bcc 0.0811 43.276 15.442 14.435 0.9989 0.0460 -0.0002 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Mar 13 15:22:15 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l9999.exe) 1\1\GINC-CX1-3-2-9\FTS\UB3LYP\CC-pVDZ\C3H6\ALASORO\13-Mar-2009\0\\#p o pt=(ts,readfc) geom=check guess=read freq ub3lyp/cc-pvdz\\stable et re opt wavefunction ts1 checked article\\0,1\C,0.0045378619,0.0004524265, 0.0027801432\C,0.0043909739,0.0003169719,1.4924289062\C,1.3315025722,0 .0006706334,-0.6741379003\H,-0.5939986444,-0.8673685605,-0.3639635746\ H,-0.5941839507,0.8681942989,-0.3638466168\H,0.9357455305,0.0010288119 ,2.0638610308\H,-0.9406704995,-0.0002915094,2.0393440593\H,1.389347282 6,0.0012322046,-1.7645100935\H,2.2636936619,0.0000400648,-0.1040712389 \\Version=EM64L-G03RevE.01\State=1-A\HF=-117.8031606\S2=0.984793\S2-1= 0.\S2A=0.052431\RMSD=2.412e-10\RMSF=5.461e-07\Thermal=0.\Dipole=0.,-0. 1527726,0.0000082\PG=C01 [X(C3H6)]\\@ THE SOLUTION TO A PROBLEM CHANGES THE PROBLEM. -- JOHN PEERS PAUL DICKSON'S "THE OFFICIAL RULES" Leave Link 9999 at Fri Mar 13 15:22:17 2009, MaxMem= 157286400 cpu: 0.0 Job cpu time: 0 days 0 hours 0 minutes 32.2 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 13 15:22:17 2009. (Enter /apps/gaussian/g03_e01/g03/l1.exe) Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #P Geom=AllCheck Guess=Read SCRF=Check GenChk UB3LYP/CC-pVDZ Freq ----------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=16,11=2,16=1,25=1,30=1,70=2,71=2,74=-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; 1/5=1,10=4,18=20,30=1,46=1/3; 99//99; Leave Link 1 at Fri Mar 13 15:22:17 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l101.exe) ------------------------------------------------ stable et reopt wavefunction ts1 checked article ------------------------------------------------ Redundant internal coordinates taken from checkpoint file: /work/alasoro/13march/aurelie_opt+freq_ts1_dftuccpvdz_tschk1.chk Charge = 0 Multiplicity = 1 C,0,0.0045378619,0.0004524265,0.0027801432 C,0,0.0043909739,0.0003169719,1.4924289062 C,0,1.3315025722,0.0006706334,-0.6741379003 H,0,-0.5939986444,-0.8673685605,-0.3639635746 H,0,-0.5941839507,0.8681942989,-0.3638466168 H,0,0.9357455305,0.0010288119,2.0638610308 H,0,-0.9406704995,-0.0002915094,2.0393440593 H,0,1.3893472826,0.0012322046,-1.7645100935 H,0,2.2636936619,0.0000400648,-0.1040712389 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 IAtWgt= 12 12 12 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 1 1 1 1 1 1 AtZEff= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Leave Link 101 at Fri Mar 13 15:22:18 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4896 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4896 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1162 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.1162 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0927 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0919 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0919 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0927 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.0329 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.1745 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.1767 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.1766 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.1746 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 102.0565 calculate D2E/DX2 analytically ! ! A7 A(1,2,6) 121.5255 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.064 calculate D2E/DX2 analytically ! ! A9 A(6,2,7) 118.4105 calculate D2E/DX2 analytically ! ! A10 A(1,3,8) 120.064 calculate D2E/DX2 analytically ! ! A11 A(1,3,9) 121.5255 calculate D2E/DX2 analytically ! ! A12 A(8,3,9) 118.4105 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,6) 0.0402 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,7) -179.9729 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,6) 124.6416 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,7) -55.3715 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,6) -124.5604 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,7) 55.4265 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,8) -179.9724 calculate D2E/DX2 analytically ! ! D8 D(2,1,3,9) 0.0424 calculate D2E/DX2 analytically ! ! D9 D(4,1,3,8) 55.4273 calculate D2E/DX2 analytically ! ! D10 D(4,1,3,9) -124.558 calculate D2E/DX2 analytically ! ! D11 D(5,1,3,8) -55.3707 calculate D2E/DX2 analytically ! ! D12 D(5,1,3,9) 124.6441 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 13 15:22:20 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 0.004538 0.000452 0.002780 2 6 0 0.004391 0.000317 1.492429 3 6 0 1.331503 0.000671 -0.674138 4 1 0 -0.593999 -0.867369 -0.363964 5 1 0 -0.594184 0.868194 -0.363847 6 1 0 0.935746 0.001029 2.063861 7 1 0 -0.940670 -0.000292 2.039344 8 1 0 1.389347 0.001232 -1.764510 9 1 0 2.263694 0.000040 -0.104071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489649 0.000000 3 C 1.489649 2.540716 0.000000 4 H 1.116181 2.134746 2.134773 0.000000 5 H 1.116181 2.134774 2.134747 1.735563 0.000000 6 H 2.261681 1.092683 2.766453 2.998093 2.997737 7 H 2.245220 1.091906 3.539174 2.578351 2.578691 8 H 2.245220 3.539175 1.091906 2.578693 2.578348 9 H 2.261681 2.766453 1.092683 2.997724 2.998106 6 7 8 9 6 H 0.000000 7 H 1.876577 0.000000 8 H 3.855150 4.460750 0.000000 9 H 2.542317 3.855150 1.876577 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.507855 0.000002 2 6 0 -1.270358 0.270120 -0.000017 3 6 0 1.270358 0.270120 0.000011 4 1 0 -0.000032 -1.209855 0.867790 5 1 0 0.000032 -1.209870 -0.867773 6 1 0 -1.271159 1.362803 -0.000678 7 1 0 -2.230375 -0.250096 0.000423 8 1 0 2.230375 -0.250096 -0.000430 9 1 0 1.271158 1.362803 0.000693 --------------------------------------------------------------------- Rotational constants (GHZ): 38.3351223 9.4404655 7.9361402 Leave Link 202 at Fri Mar 13 15:22:21 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 69.0633841700 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 15:22:23 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 15:22:25 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 13 15:22:27 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_opt+freq_ts1_dftuccpvdz_tschk1.chk Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.9848 Leave Link 401 at Fri Mar 13 15:22:29 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= -117.803160624646 DIIS: error= 1.70D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803160624646 IErMin= 1 ErrMin= 1.70D-09 ErrMax= 1.70D-09 EMaxC= 1.00D-01 BMatC= 5.14D-16 BMatP= 5.14D-16 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=2.92D-10 MaxDP=5.94D-09 OVMax= 7.64D-09 SCF Done: E(UB+HF-LYP) = -117.803160625 A.U. after 1 cycles Convg = 0.2919D-09 -V/T = 2.0085 S**2 = 0.9848 KE= 1.168073038783D+02 PE=-4.102572658246D+02 EE= 1.065834171516D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9848, after 0.0524 Leave Link 502 at Fri Mar 13 15:22:35 2009, MaxMem= 157286400 cpu: 3.6 (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 15:22:36 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 15:22:39 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 13 15:22:41 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 15:23:55 2009, MaxMem= 157286400 cpu: 72.9 (Enter /apps/gaussian/g03_e01/g03/l1002.exe) Minotr: UHF wavefunction. DoAtom=TTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 157286317 using IRadAn= 2. Store integrals in memory, NReq= 8946113. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 26 vectors were produced by pass 5. 10 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.97D-15 Conv= 1.00D-12. Inverted reduced A of dimension 173 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 32.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Mar 13 15:25:01 2009, MaxMem= 157286400 cpu: 64.9 (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 -- -10.20010 -10.19055 -10.17669 -0.77968 -0.65044 Alpha occ. eigenvalues -- -0.56789 -0.45168 -0.41866 -0.41654 -0.36365 Alpha occ. eigenvalues -- -0.35671 -0.20172 Alpha virt. eigenvalues -- -0.04616 0.07164 0.09406 0.10994 0.13093 Alpha virt. eigenvalues -- 0.13953 0.16018 0.22536 0.29869 0.40567 Alpha virt. eigenvalues -- 0.42850 0.48339 0.48540 0.50862 0.53805 Alpha virt. eigenvalues -- 0.56138 0.56958 0.63842 0.64470 0.66269 Alpha virt. eigenvalues -- 0.66299 0.68097 0.70097 0.85720 0.86794 Alpha virt. eigenvalues -- 0.91227 0.94655 0.97162 1.01729 1.27261 Alpha virt. eigenvalues -- 1.30751 1.35638 1.38649 1.41151 1.45189 Alpha virt. eigenvalues -- 1.46492 1.48951 1.57914 1.58122 1.65090 Alpha virt. eigenvalues -- 1.66501 1.69486 1.72504 1.77618 1.79079 Alpha virt. eigenvalues -- 1.86835 1.87213 1.97280 2.02794 2.05729 Alpha virt. eigenvalues -- 2.16143 2.17282 2.21212 2.24012 2.38280 Alpha virt. eigenvalues -- 2.49653 2.51201 2.57236 2.57989 2.82052 Beta occ. eigenvalues -- -10.20010 -10.19055 -10.17669 -0.77968 -0.65044 Beta occ. eigenvalues -- -0.56789 -0.45168 -0.41866 -0.41654 -0.36365 Beta occ. eigenvalues -- -0.35671 -0.20172 Beta virt. eigenvalues -- -0.04616 0.07164 0.09406 0.10994 0.13093 Beta virt. eigenvalues -- 0.13953 0.16018 0.22536 0.29869 0.40567 Beta virt. eigenvalues -- 0.42850 0.48339 0.48540 0.50862 0.53805 Beta virt. eigenvalues -- 0.56138 0.56958 0.63842 0.64470 0.66269 Beta virt. eigenvalues -- 0.66299 0.68097 0.70097 0.85720 0.86794 Beta virt. eigenvalues -- 0.91227 0.94655 0.97162 1.01729 1.27261 Beta virt. eigenvalues -- 1.30751 1.35638 1.38649 1.41151 1.45189 Beta virt. eigenvalues -- 1.46492 1.48951 1.57914 1.58122 1.65090 Beta virt. eigenvalues -- 1.66501 1.69486 1.72504 1.77618 1.79079 Beta virt. eigenvalues -- 1.86835 1.87213 1.97280 2.02794 2.05729 Beta virt. eigenvalues -- 2.16143 2.17282 2.21212 2.24012 2.38280 Beta virt. eigenvalues -- 2.49653 2.51201 2.57236 2.57989 2.82052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.504795 0.444162 0.444162 0.367110 0.367111 -0.034006 2 C 0.444162 4.977507 -0.052580 -0.034662 -0.034696 0.396252 3 C 0.444162 -0.052580 4.977507 -0.034696 -0.034661 -0.009979 4 H 0.367110 -0.034662 -0.034696 0.699496 -0.039418 0.005119 5 H 0.367111 -0.034696 -0.034661 -0.039418 0.699496 0.005107 6 H -0.034006 0.396252 -0.009979 0.005119 0.005107 0.651414 7 H -0.012116 0.375491 0.005443 -0.003460 -0.003446 -0.044658 8 H -0.012116 0.005443 0.375491 -0.003445 -0.003461 0.000371 9 H -0.034006 -0.009979 0.396252 0.005107 0.005119 0.004580 7 8 9 1 C -0.012116 -0.012116 -0.034006 2 C 0.375491 0.005443 -0.009979 3 C 0.005443 0.375491 0.396252 4 H -0.003460 -0.003445 0.005107 5 H -0.003446 -0.003461 0.005119 6 H -0.044658 0.000371 0.004580 7 H 0.662945 -0.000408 0.000371 8 H -0.000408 0.662945 -0.044658 9 H 0.000371 -0.044658 0.651414 Mulliken atomic charges: 1 1 C -0.035095 2 C -0.066939 3 C -0.066939 4 H 0.038849 5 H 0.038849 6 H 0.025800 7 H 0.019837 8 H 0.019837 9 H 0.025800 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.042603 2 C -0.021302 3 C -0.021302 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 0.000000 -0.039589 0.039589 -0.000001 0.000001 -0.000224 2 C -0.039589 1.122344 0.000000 -0.025766 -0.025817 0.006518 3 C 0.039589 0.000000 -1.122344 0.025817 0.025765 0.000662 4 H -0.000001 -0.025766 0.025817 -0.000109 0.000000 -0.000134 5 H 0.000001 -0.025817 0.025765 0.000000 0.000109 -0.000131 6 H -0.000224 0.006518 0.000662 -0.000134 -0.000131 -0.050364 7 H -0.002063 0.008512 -0.000178 0.000069 0.000071 0.003375 8 H 0.002063 0.000178 -0.008512 -0.000071 -0.000069 -0.000035 9 H 0.000224 -0.000662 -0.006518 0.000131 0.000134 0.000000 7 8 9 1 C -0.002063 0.002063 0.000224 2 C 0.008512 0.000178 -0.000662 3 C -0.000178 -0.008512 -0.006518 4 H 0.000069 -0.000071 0.000131 5 H 0.000071 -0.000069 0.000134 6 H 0.003375 -0.000035 0.000000 7 H -0.049058 0.000000 0.000035 8 H 0.000000 0.049058 -0.003375 9 H 0.000035 -0.003375 0.050364 Mulliken atomic spin densities: 1 1 C 0.000000 2 C 1.045718 3 C -1.045718 4 H -0.000064 5 H 0.000064 6 H -0.040332 7 H -0.039236 8 H 0.039236 9 H 0.040332 Sum of Mulliken spin densities= 0.00000 APT atomic charges: 1 1 C 0.058587 2 C -0.024793 3 C -0.024793 4 H -0.030587 5 H -0.030586 6 H 0.018762 7 H 0.007325 8 H 0.007325 9 H 0.018762 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.002587 2 C 0.001294 3 C 0.001294 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 199.8364 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3883 Z= 0.0000 Tot= 0.3883 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.3166 YY= -19.0269 ZZ= -21.7392 XY= 0.0000 XZ= -0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0443 YY= 1.3340 ZZ= -1.3783 XY= 0.0000 XZ= -0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.9070 ZZZ= 0.0001 XYY= 0.0000 XXY= -1.6050 XXZ= 0.0000 XZZ= 0.0000 YZZ= -1.4478 YYZ= 0.0000 XYZ= 0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -178.4854 YYYY= -61.4139 ZZZZ= -30.4454 XXXY= 0.0000 XXXZ= -0.0056 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -40.8168 XXZZ= -40.2274 YYZZ= -15.6094 XXYZ= 0.0000 YYXZ= 0.0023 ZZXY= 0.0000 N-N= 6.906338416998D+01 E-N=-4.102572660488D+02 KE= 1.168073038783D+02 Exact polarizability: 40.474 0.000 34.615 -0.003 0.000 21.853 Approx polarizability: 47.570 0.000 45.803 -0.004 0.000 30.287 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 C(13) 0.12413 69.77323 24.89682 23.27384 3 C(13) -0.12413 -69.77323 -24.89682 -23.27385 4 H(1) -0.00003 -0.06491 -0.02316 -0.02165 5 H(1) 0.00003 0.06492 0.02316 0.02165 6 H(1) -0.01311 -29.29081 -10.45169 -9.77036 7 H(1) -0.01261 -28.17240 -10.05261 -9.39730 8 H(1) 0.01261 28.17240 10.05261 9.39730 9 H(1) 0.01311 29.29081 10.45169 9.77036 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom -0.553222 -0.531830 1.085052 3 Atom 0.553222 0.531830 -1.085052 4 Atom -0.000005 0.000005 0.000000 5 Atom 0.000005 -0.000005 0.000000 6 Atom -0.080772 0.077442 0.003330 7 Atom 0.033786 -0.033948 0.000162 8 Atom -0.033786 0.033948 -0.000162 9 Atom 0.080772 -0.077442 -0.003330 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.026928 0.000001 0.000018 2 Atom 0.003927 0.000383 0.000861 3 Atom 0.003927 -0.000389 0.000880 4 Atom -0.022175 0.008198 0.000000 5 Atom -0.022175 -0.008198 0.000000 6 Atom 0.007308 0.000016 -0.000045 7 Atom 0.061982 -0.000035 0.000009 8 Atom 0.061982 0.000036 0.000010 9 Atom 0.007308 -0.000016 -0.000047 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0269 -3.613 -1.289 -1.205 0.7071 0.7071 -0.0005 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0007 0.0000 1.0000 Bcc 0.0269 3.613 1.289 1.205 0.7071 -0.7071 -0.0005 Baa -0.5539 -74.331 -26.523 -24.794 0.9846 -0.1750 -0.0001 2 C(13) Bbb -0.5311 -71.273 -25.432 -23.774 0.1750 0.9846 -0.0006 Bcc 1.0851 145.604 51.955 48.568 0.0002 0.0005 1.0000 Baa -1.0851 -145.604 -51.955 -48.568 0.0002 -0.0005 1.0000 3 C(13) Bbb 0.5311 71.273 25.432 23.774 -0.1750 0.9846 0.0006 Bcc 0.5539 74.331 26.523 24.794 0.9846 0.1750 -0.0001 Baa -0.0236 -12.615 -4.501 -4.208 0.7072 0.6632 -0.2452 4 H(1) Bbb 0.0000 0.001 0.000 0.000 0.0001 0.3468 0.9380 Bcc 0.0236 12.614 4.501 4.208 0.7070 -0.6633 0.2452 Baa -0.0236 -12.614 -4.501 -4.208 0.7070 0.6633 0.2452 5 H(1) Bbb 0.0000 -0.001 0.000 0.000 0.0001 -0.3467 0.9380 Bcc 0.0236 12.615 4.501 4.208 0.7072 -0.6632 -0.2452 Baa -0.0811 -43.276 -15.442 -14.435 0.9989 -0.0460 -0.0002 6 H(1) Bbb 0.0033 1.777 0.634 0.593 0.0002 0.0006 1.0000 Bcc 0.0778 41.499 14.808 13.843 0.0460 0.9989 -0.0006 Baa -0.0707 -37.729 -13.462 -12.585 -0.5102 0.8601 -0.0004 7 H(1) Bbb 0.0002 0.086 0.031 0.029 0.0001 0.0005 1.0000 Bcc 0.0705 37.642 13.432 12.556 0.8601 0.5102 -0.0004 Baa -0.0705 -37.642 -13.432 -12.556 0.8601 -0.5102 -0.0004 8 H(1) Bbb -0.0002 -0.086 -0.031 -0.029 0.0001 -0.0005 1.0000 Bcc 0.0707 37.729 13.462 12.585 0.5102 0.8601 0.0004 Baa -0.0778 -41.499 -14.808 -13.843 -0.0460 0.9989 0.0006 9 H(1) Bbb -0.0033 -1.777 -0.634 -0.593 0.0002 -0.0006 1.0000 Bcc 0.0811 43.276 15.442 14.435 0.9989 0.0460 -0.0002 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Mar 13 15:25:03 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 15:25:05 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 15:25:06 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 15:26:00 2009, MaxMem= 157286400 cpu: 51.8 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-2.42429565D-08-1.52772561D-01 8.21293418D-06 Polarizability= 4.04739001D+01-9.46394594D-07 3.46145497D+01 -2.55231179D-03 2.89956192D-05 2.18534775D+01 Full mass-weighted force constant matrix: Low frequencies --- -106.0582 -0.0011 -0.0008 0.0005 12.5692 13.9311 Low frequencies --- 17.8537 142.4298 366.4934 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.0922200 0.4281727 35.8681956 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 -- -106.0580 142.4176 366.4934 Red. masses -- 1.0087 1.1333 2.0355 Frc consts -- 0.0067 0.0135 0.1611 IR Inten -- 0.0000 19.2886 0.4152 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.19 0.00 2 6 0.00 0.00 0.01 0.00 0.00 -0.07 -0.16 -0.07 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 -0.07 0.16 -0.07 0.00 4 1 0.02 0.00 0.00 0.00 0.21 0.23 0.00 0.16 -0.02 5 1 -0.02 0.00 0.00 0.00 -0.21 0.23 0.00 0.16 0.02 6 1 0.00 0.00 0.59 0.00 0.00 0.55 -0.52 -0.07 0.00 7 1 0.00 0.00 -0.39 0.00 0.00 -0.30 0.02 -0.39 0.00 8 1 0.00 0.00 0.39 0.00 0.00 -0.30 -0.02 -0.39 0.00 9 1 0.00 0.00 -0.59 0.00 0.00 0.55 0.52 -0.07 0.00 4 5 6 A A A Frequencies -- 414.4008 416.7799 785.7494 Red. masses -- 1.2817 1.0986 1.8010 Frc consts -- 0.1297 0.1124 0.6551 IR Inten -- 0.0000 65.3215 1.8813 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.23 2 6 0.00 0.00 0.11 0.00 0.00 0.06 0.00 0.00 -0.10 3 6 0.00 0.00 -0.11 0.00 0.00 0.06 0.00 0.00 -0.10 4 1 0.09 0.00 0.00 0.00 -0.10 -0.04 0.00 -0.60 -0.29 5 1 -0.09 0.00 0.00 0.00 0.10 -0.04 0.00 0.60 -0.29 6 1 0.00 0.00 -0.39 0.00 0.00 -0.24 0.00 0.00 0.11 7 1 0.00 0.00 -0.57 0.00 0.00 -0.65 0.00 0.00 0.06 8 1 0.00 0.00 0.57 0.00 0.00 -0.65 0.00 0.00 0.06 9 1 0.00 0.00 0.39 0.00 0.00 -0.25 0.00 0.00 0.11 7 8 9 A A A Frequencies -- 887.8884 897.7001 1114.0227 Red. masses -- 1.1527 2.5613 1.0485 Frc consts -- 0.5354 1.2161 0.7667 IR Inten -- 0.0296 0.7840 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.15 0.00 0.00 0.00 0.00 2 6 0.03 0.07 0.00 0.24 -0.04 0.00 0.00 0.00 -0.04 3 6 0.03 -0.07 0.00 -0.24 -0.04 0.00 0.00 0.00 0.04 4 1 -0.24 0.00 0.00 0.00 0.11 -0.02 0.71 0.00 0.00 5 1 -0.24 0.00 0.00 0.00 0.11 0.02 -0.71 0.00 0.00 6 1 -0.48 0.07 0.00 -0.11 -0.05 0.00 0.00 0.00 0.00 7 1 0.26 -0.37 0.00 0.46 -0.43 0.00 0.00 0.00 0.02 8 1 0.26 0.37 0.00 -0.46 -0.43 0.00 0.00 0.00 -0.02 9 1 -0.48 -0.07 0.00 0.11 -0.05 0.00 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 1125.2431 1129.6842 1335.0180 Red. masses -- 1.9134 1.8717 1.6743 Frc consts -- 1.4274 1.4074 1.7582 IR Inten -- 4.6516 0.0908 1.4648 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.22 0.00 0.18 0.00 0.00 0.23 0.00 0.00 2 6 -0.01 -0.13 0.00 -0.11 0.10 0.00 -0.05 -0.03 0.00 3 6 0.01 -0.13 0.00 -0.11 -0.10 0.00 -0.05 0.03 0.00 4 1 -0.01 0.13 -0.06 0.59 0.00 0.00 -0.59 0.00 0.00 5 1 0.01 0.13 0.06 0.59 0.00 0.00 -0.59 0.00 0.00 6 1 0.57 -0.13 0.00 -0.27 0.12 0.00 -0.05 -0.02 0.00 7 1 -0.20 0.25 0.00 -0.12 0.11 0.00 -0.21 0.26 0.00 8 1 0.20 0.25 0.00 -0.12 -0.11 0.00 -0.21 -0.26 0.00 9 1 -0.57 -0.13 0.00 -0.27 -0.12 0.00 -0.05 0.02 0.00 13 14 15 A A A Frequencies -- 1386.3860 1427.2397 1449.2731 Red. masses -- 1.0555 1.2773 1.1773 Frc consts -- 1.1953 1.5330 1.4569 IR Inten -- 6.7353 0.1327 0.0720 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 -0.07 0.00 0.00 0.00 -0.03 0.00 2 6 0.00 -0.02 0.00 0.09 -0.04 0.00 -0.07 0.05 0.00 3 6 0.00 -0.02 0.00 0.09 0.04 0.00 0.07 0.05 0.00 4 1 0.00 0.54 0.45 0.07 0.00 0.00 0.00 0.00 0.02 5 1 0.00 0.54 -0.45 0.07 0.00 0.00 0.00 0.00 -0.02 6 1 0.01 -0.01 0.00 -0.51 -0.04 0.00 0.47 0.04 0.00 7 1 -0.02 0.02 0.00 -0.18 0.43 0.00 0.22 -0.47 0.00 8 1 0.02 0.02 0.00 -0.18 -0.43 0.00 -0.22 -0.47 0.00 9 1 -0.01 -0.01 0.00 -0.51 0.04 0.00 -0.47 0.04 0.00 16 17 18 A A A Frequencies -- 2899.4037 2910.6387 3140.8870 Red. masses -- 1.0925 1.0601 1.0509 Frc consts -- 5.4111 5.2913 6.1081 IR Inten -- 23.1796 22.9962 17.1000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.00 0.07 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.00 4 1 0.00 0.46 -0.54 0.00 -0.42 0.57 0.00 0.00 0.00 5 1 0.00 -0.46 -0.54 0.00 -0.42 -0.57 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 -0.51 0.00 7 1 0.00 0.00 0.00 0.01 0.01 0.00 0.42 0.24 0.00 8 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.42 -0.24 0.00 9 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 0.51 0.00 19 20 21 A A A Frequencies -- 3143.1914 3252.7998 3253.3296 Red. masses -- 1.0517 1.1194 1.1185 Frc consts -- 6.1221 6.9783 6.9750 IR Inten -- 4.0895 7.3815 15.9324 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 -0.02 0.00 -0.04 -0.06 0.00 -0.04 -0.06 0.00 3 6 -0.04 -0.02 0.00 -0.04 0.06 0.00 0.04 -0.06 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 6 1 0.01 0.51 0.00 0.00 0.48 0.00 -0.01 0.49 0.00 7 1 -0.43 -0.24 0.00 0.45 0.24 0.00 0.45 0.24 0.00 8 1 0.43 -0.24 0.00 0.45 -0.24 0.00 -0.45 0.24 0.00 9 1 -0.01 0.51 0.00 0.00 -0.48 0.00 0.01 0.49 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 42.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 47.07801 191.17079 227.40793 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.83979 0.45307 0.38087 Rotational constants (GHZ): 38.33512 9.44047 7.93614 1 imaginary frequencies ignored. Zero-point vibrational energy 188283.5 (Joules/Mol) 45.00084 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 204.91 527.30 596.23 599.65 1130.52 (Kelvin) 1277.47 1291.59 1602.83 1618.97 1625.36 1920.79 1994.70 2053.48 2085.18 4171.59 4187.75 4519.03 4522.35 4680.05 4680.81 Zero-point correction= 0.071713 (Hartree/Particle) Thermal correction to Energy= 0.076427 Thermal correction to Enthalpy= 0.077371 Thermal correction to Gibbs Free Energy= 0.046104 Sum of electronic and zero-point Energies= -117.731447 Sum of electronic and thermal Energies= -117.726733 Sum of electronic and thermal Enthalpies= -117.725789 Sum of electronic and thermal Free Energies= -117.757056 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 47.959 15.193 65.807 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.136 Rotational 0.889 2.981 22.242 Vibrational 46.181 9.231 6.430 Vibration 1 0.616 1.911 2.771 Vibration 2 0.739 1.541 1.094 Vibration 3 0.778 1.439 0.911 Vibration 4 0.780 1.434 0.903 Q Log10(Q) Ln(Q) Total Bot 0.621651D-21 -21.206454 -48.829664 Total V=0 0.601664D+12 11.779354 27.122965 Vib (Bot) 0.358196D-32 -32.445880 -74.709398 Vib (Bot) 1 0.142680D+01 0.154365 0.355437 Vib (Bot) 2 0.497945D+00 -0.302819 -0.697266 Vib (Bot) 3 0.425525D+00 -0.371075 -0.854432 Vib (Bot) 4 0.422335D+00 -0.374343 -0.861958 Vib (V=0) 0.346680D+01 0.539928 1.243231 Vib (V=0) 1 0.201188D+01 0.303601 0.699068 Vib (V=0) 2 0.120565D+01 0.081223 0.187023 Vib (V=0) 3 0.115656D+01 0.063168 0.145450 Vib (V=0) 4 0.115450D+01 0.062393 0.143665 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107166D+08 7.030057 16.187304 Rotational 0.161946D+05 4.209369 9.692430 stable et reopt wavefunction ts1 check ed article IR Spectrum 33 33 22 111 1 111 22 11 98 443 3 111 88 7 44 3 1 55 44 19 428 3 321 98 8 11 6 4 33 31 19 976 5 054 88 6 74 6 2 XX XX XX XXX X XX X X X X X XX X XX X X X X X XX X X X X XX X X X X XX X X XX X X XX X X X X X X X X X X X X X X ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000020 -0.000000025 -0.000000036 2 6 0.000000778 0.000000453 0.000000377 3 6 0.000000763 -0.000000512 0.000000528 4 1 0.000000290 -0.000000060 -0.000000333 5 1 -0.000000121 0.000000059 0.000000470 6 1 0.000000302 0.000000555 -0.000000669 7 1 -0.000000227 -0.000000385 -0.000001309 8 1 -0.000001280 0.000000419 0.000000425 9 1 -0.000000486 -0.000000504 0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001309 RMS 0.000000546 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.480422D+00 2 0.632899D-05 0.420587D+00 3 -0.756507D-02 -0.100751D-04 0.488139D+00 4 -0.779262D-01 -0.238552D-04 -0.128066D-02 0.630998D+00 5 -0.346834D-04 -0.382951D-01 0.149050D-04 0.412461D-03 0.436876D-01 6 0.702039D-02 0.103883D-04 -0.237456D+00 0.209372D-02 -0.109547D-04 7 -0.202204D+00 -0.838120D-05 0.704023D-01 -0.426822D-02 0.254032D-05 8 -0.765871D-05 -0.382951D-01 0.409593D-04 -0.127668D-04 0.176056D-02 9 0.621013D-01 0.289188D-04 -0.113178D+00 0.339172D-01 0.143811D-04 10 -0.996867D-01 -0.102200D+00 -0.370365D-01 0.119567D-03 -0.746718D-03 11 -0.976368D-01 -0.175983D+00 -0.598386D-01 0.144781D-02 0.286502D-02 12 -0.370210D-01 -0.626163D-01 -0.619500D-01 -0.170593D-01 -0.189422D-01 13 -0.997322D-01 0.102219D+00 -0.370193D-01 0.121100D-03 0.742721D-03 14 0.976713D-01 -0.175958D+00 0.597957D-01 -0.144910D-02 0.286591D-02 15 -0.370348D-01 0.625988D-01 -0.619319D-01 -0.170527D-01 0.189370D-01 16 0.338625D-02 -0.272256D-05 0.469756D-02 -0.268538D+00 -0.196444D-03 17 0.792854D-05 0.569749D-02 0.548231D-05 -0.204745D-03 -0.561710D-02 18 -0.212142D-01 -0.201300D-04 -0.749992D-02 -0.128055D+00 -0.952314D-04 19 0.364972D-02 0.380859D-05 -0.528174D-02 -0.276546D+00 -0.176854D-03 20 0.000000D+00 -0.172541D-02 -0.367586D-05 -0.172130D-03 -0.775258D-02 21 0.266758D-01 0.126715D-04 -0.678336D-02 0.123580D+00 0.812139D-04 22 0.402900D-02 -0.112251D-04 0.264824D-01 -0.550018D-02 -0.256694D-05 23 0.378491D-05 -0.172542D-02 0.000000D+00 0.000000D+00 0.935203D-03 24 -0.547517D-02 0.149853D-05 -0.716263D-02 0.283016D-02 0.141894D-05 25 -0.119377D-01 0.179661D-04 -0.133990D-01 0.153960D-02 0.000000D+00 26 -0.971689D-05 0.569749D-02 -0.571990D-05 0.245298D-05 -0.449480D-03 27 0.125128D-01 -0.582119D-05 0.782400D-02 0.102646D-02 0.000000D+00 6 7 8 9 10 6 0.547615D+00 7 0.372623D-02 0.566521D+00 8 0.304868D-05 -0.138379D-03 0.436875D-01 9 -0.234664D-01 0.349770D-01 -0.347576D-03 0.612092D+00 10 -0.336095D-02 -0.224973D-01 -0.172099D-01 -0.551528D-02 0.116620D+00 11 -0.188868D-02 -0.103853D-02 0.286477D-02 0.215487D-02 0.107768D+00 12 -0.179663D-01 0.817012D-02 0.794281D-02 0.465028D-02 0.420444D-01 13 -0.336554D-02 -0.224994D-01 0.172109D-01 -0.552562D-02 0.713450D-02 14 0.190245D-02 0.102260D-02 0.286615D-02 -0.214820D-02 0.117321D-01 15 -0.179691D-01 0.817448D-02 -0.793988D-02 0.465177D-02 0.276852D-02 16 -0.130145D+00 0.145531D-02 0.000000D+00 0.106945D-02 0.551876D-04 17 -0.993167D-04 -0.204158D-05 -0.449481D-03 -0.146255D-05 -0.156370D-03 18 -0.129558D+00 -0.243815D-02 0.000000D+00 0.225956D-02 -0.731600D-03 19 0.126457D+00 0.463124D-03 0.000000D+00 -0.211132D-03 0.375276D-03 20 0.814002D-04 0.000000D+00 0.935204D-03 0.000000D+00 0.474873D-03 21 -0.123916D+00 -0.298532D-02 0.231741D-05 -0.542105D-02 -0.259737D-03 22 0.559712D-04 -0.542232D-01 0.504733D-05 0.101954D-01 0.739114D-03 23 0.000000D+00 0.280762D-05 -0.775257D-02 0.174760D-03 0.851251D-03 24 0.542256D-03 0.130718D-01 0.180111D-03 -0.346238D+00 0.288495D-03 25 -0.248114D-02 -0.262747D+00 0.151996D-03 -0.131008D+00 -0.286007D-02 26 0.114079D-05 0.160110D-03 -0.561709D-02 0.124331D-03 -0.512676D-03 27 0.217527D-02 -0.133099D+00 0.118136D-03 -0.135349D+00 0.180262D-02 11 12 13 14 15 11 0.198803D+00 12 0.660336D-01 0.737721D-01 13 -0.117245D-01 0.276534D-02 0.116671D+00 14 -0.268292D-01 0.718164D-02 -0.107793D+00 0.198776D+00 15 -0.718648D-02 0.431223D-02 0.420422D-01 -0.660062D-01 0.737509D-01 16 0.812412D-03 0.317329D-03 0.541470D-04 -0.809585D-03 0.316437D-03 17 -0.150597D-02 -0.496676D-03 0.155820D-03 -0.150857D-02 0.496121D-03 18 0.463700D-03 -0.341293D-02 -0.731009D-03 -0.462561D-03 -0.340676D-02 19 0.338732D-04 0.474243D-03 0.374383D-03 -0.341355D-04 0.474611D-03 20 0.647408D-03 0.714441D-03 -0.472290D-03 0.646801D-03 -0.714655D-03 21 -0.513310D-03 0.727141D-03 -0.260332D-03 0.513414D-03 0.724768D-03 22 -0.441871D-03 -0.446353D-03 0.741383D-03 0.441873D-03 -0.446444D-03 23 0.646875D-03 0.959416D-04 -0.852158D-03 0.647334D-03 -0.985504D-04 24 0.263684D-03 0.359953D-03 0.287631D-03 -0.263368D-03 0.361118D-03 25 0.779702D-03 0.755168D-03 -0.286484D-02 -0.782361D-03 0.757692D-03 26 -0.150857D-02 0.867298D-04 0.513576D-03 -0.150598D-02 -0.862129D-04 27 0.511241D-03 -0.492457D-03 0.180661D-02 -0.512866D-03 -0.492987D-03 16 17 18 19 20 16 0.276190D+00 17 0.206992D-03 0.140294D-02 18 0.138244D+00 0.105437D-03 0.132654D+00 19 -0.130103D-01 -0.893961D-05 0.132636D-01 0.283996D+00 20 -0.119991D-04 0.217614D-02 0.952132D-05 0.182826D-03 0.432672D-02 21 -0.138217D-01 -0.922226D-05 0.872109D-02 -0.134899D+00 -0.867434D-04 22 0.152232D-03 0.000000D+00 0.333209D-03 0.277796D-03 0.000000D+00 23 0.000000D+00 -0.315671D-03 0.000000D+00 0.000000D+00 0.106140D-02 24 0.162705D-04 0.000000D+00 0.310843D-03 -0.156702D-03 0.000000D+00 25 0.255432D-03 0.000000D+00 0.132870D-02 0.419549D-03 0.000000D+00 26 0.000000D+00 0.120234D-03 0.000000D+00 0.000000D+00 -0.315671D-03 27 -0.694623D-03 0.000000D+00 -0.679487D-04 -0.120061D-03 0.000000D+00 21 22 23 24 25 21 0.126450D+00 22 0.177358D-02 0.497743D-01 23 0.000000D+00 -0.317995D-05 0.432671D-02 24 -0.546814D-03 -0.154459D-01 -0.187011D-03 0.360672D+00 25 0.196877D-03 0.400957D-02 -0.265438D-05 0.458340D-02 0.274185D+00 26 0.000000D+00 0.113435D-04 0.217614D-02 0.349015D-05 -0.164831D-03 27 0.435265D-04 -0.225018D-01 0.132385D-04 -0.829880D-02 0.139267D+00 26 27 26 0.140293D-02 27 -0.122499D-03 0.134659D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.317205D+00 2 0.105588D-01 0.317205D+00 3 0.106257D-01 0.106391D-01 0.300096D+00 4 0.106388D-01 0.106255D-01 0.625074D-02 0.300097D+00 5 0.129373D-02 0.314610D-03 -0.484592D-04 -0.485679D-04 0.360173D+00 6 0.146694D-02 -0.191806D-03 0.482382D-03 0.481781D-03 -0.222560D-04 7 -0.191806D-03 0.146694D-02 0.481774D-03 0.482389D-03 -0.159707D-03 8 0.314607D-03 0.129373D-02 -0.485562D-04 -0.484707D-04 0.457273D-03 9 0.201703D-01 0.201703D-01 -0.351550D-02 -0.351555D-02 -0.414452D-02 10 0.722896D-02 -0.165309D-01 0.235798D-02 -0.214029D-02 0.234788D-02 11 0.722721D-02 -0.165287D-01 -0.214194D-02 0.235408D-02 0.234349D-02 12 -0.165288D-01 0.722728D-02 0.235407D-02 -0.214194D-02 0.614900D-03 13 -0.165308D-01 0.722889D-02 -0.214029D-02 0.235800D-02 0.616719D-03 14 -0.500639D-02 -0.500639D-02 0.414396D-02 0.414396D-02 -0.141433D-02 15 0.963516D-02 -0.472552D-02 0.185707D-02 0.185385D-02 0.387825D-02 16 0.771911D-02 0.461608D-02 -0.859486D-03 -0.856213D-03 -0.105375D-01 17 -0.173543D-01 0.109438D-03 -0.997632D-03 -0.997587D-03 0.665927D-02 18 0.461608D-02 0.771911D-02 -0.856174D-03 -0.859526D-03 -0.254962D-03 19 -0.472552D-02 0.963517D-02 0.185380D-02 0.185712D-02 0.116554D-02 20 0.109439D-03 -0.173543D-01 -0.997573D-03 -0.997646D-03 -0.910576D-03 21 0.000000D+00 0.000000D+00 -0.249289D-02 0.249366D-02 -0.181737D-05 22 -0.157713D-05 0.213910D-05 -0.274048D-02 0.274225D-02 0.000000D+00 23 -0.707109D-03 0.112662D-01 0.224713D-04 -0.499063D-02 -0.354310D-03 24 -0.708052D-03 0.112675D-01 -0.225110D-03 -0.474204D-02 -0.352159D-03 25 0.709459D-03 -0.112693D-01 0.499074D-02 -0.236362D-04 0.352078D-03 26 0.708516D-03 -0.112680D-01 0.474316D-02 0.224954D-03 0.354229D-03 27 0.199669D-05 -0.163473D-05 0.274226D-02 -0.274047D-02 0.171913D-05 28 0.000000D+00 0.000000D+00 0.249368D-02 -0.249287D-02 0.170585D-05 29 -0.112680D-01 0.708705D-03 0.224960D-03 0.474315D-02 -0.519280D-03 30 -0.112693D-01 0.709454D-03 -0.236173D-04 0.499075D-02 -0.519293D-03 31 0.112675D-01 -0.707866D-03 -0.474204D-02 -0.225106D-03 0.518351D-03 32 0.112662D-01 -0.707118D-03 -0.499062D-02 0.224877D-04 0.518338D-03 6 7 8 9 10 6 0.361438D+00 7 0.169080D-03 0.361437D+00 8 -0.159707D-03 -0.222550D-04 0.360173D+00 9 0.459392D-02 0.459392D-02 -0.414453D-02 0.112638D+00 10 -0.153401D-02 -0.123261D-02 0.616758D-03 -0.369504D-01 0.532343D-01 11 -0.153241D-02 -0.123140D-02 0.614861D-03 -0.369412D-01 0.285725D-02 12 -0.123139D-02 -0.153241D-02 0.234336D-02 -0.369407D-01 -0.230945D-01 13 -0.123262D-02 -0.153401D-02 0.234802D-02 -0.369509D-01 0.184488D-01 14 0.364087D-03 0.364087D-03 -0.141433D-02 0.230968D-01 -0.110278D-01 15 -0.107152D-01 -0.781560D-03 0.116554D-02 -0.113270D-01 0.670471D-02 16 0.423171D-02 0.105501D-02 -0.254962D-03 0.141869D-01 -0.665724D-02 17 0.648351D-02 -0.273455D-03 -0.910576D-03 -0.285997D-02 -0.474577D-04 18 0.105501D-02 0.423171D-02 -0.105375D-01 0.141869D-01 -0.260923D-02 19 -0.781560D-03 -0.107152D-01 0.387825D-02 -0.113270D-01 0.103711D-02 20 -0.273455D-03 0.648351D-02 0.665927D-02 -0.285997D-02 0.157217D-02 21 0.000000D+00 0.000000D+00 0.179911D-05 0.182616D-05 0.438093D-02 22 0.000000D+00 0.000000D+00 0.180863D-05 -0.153085D-05 0.445898D-02 23 0.558500D-03 0.407506D-03 0.518299D-03 0.508529D-02 -0.996375D-02 24 0.560381D-03 0.407475D-03 0.518308D-03 0.508194D-02 -0.988570D-02 25 -0.560307D-03 -0.407631D-03 -0.519333D-03 -0.507868D-02 0.538060D-02 26 -0.558426D-03 -0.407663D-03 -0.519323D-03 -0.508204D-02 0.545865D-02 27 0.000000D+00 0.101900D-05 0.000000D+00 -0.113543D-05 0.115265D-01 28 0.000000D+00 -0.112519D-05 -0.200364D-05 0.211714D-05 0.112863D-01 29 -0.407663D-03 -0.558285D-03 0.354368D-03 -0.508213D-02 -0.126046D-01 30 -0.407635D-03 -0.560429D-03 0.351938D-03 -0.507888D-02 -0.128447D-01 31 0.407474D-03 0.560522D-03 -0.352019D-03 0.508184D-02 0.266815D-02 32 0.407502D-03 0.558378D-03 -0.354449D-03 0.508510D-02 0.242801D-02 11 12 13 14 15 11 0.532278D-01 12 0.184438D-01 0.532273D-01 13 -0.230944D-01 0.285726D-02 0.532349D-01 14 -0.110253D-01 -0.110252D-01 -0.110279D-01 0.207904D-01 15 0.669509D-02 0.103087D-02 0.103698D-02 -0.302808D-02 0.741797D-01 16 -0.665054D-02 -0.260454D-02 -0.260917D-02 0.280212D-02 -0.409591D-01 17 -0.445617D-04 0.157363D-02 0.157223D-02 0.225965D-03 -0.332206D-01 18 -0.260448D-02 -0.665035D-02 -0.665743D-02 0.280211D-02 -0.130075D-02 19 0.103074D-02 0.669480D-02 0.670501D-02 -0.302808D-02 0.877682D-03 20 0.157369D-02 -0.444643D-04 -0.475548D-04 0.225965D-03 0.423070D-03 21 -0.438251D-02 -0.112868D-01 0.112864D-01 0.000000D+00 0.121475D-05 22 -0.445953D-02 -0.115240D-01 0.115266D-01 0.000000D+00 0.145629D-05 23 -0.538088D-02 0.128426D-01 0.242794D-02 -0.663123D-02 -0.160061D-02 24 -0.545790D-02 0.126054D-01 0.266808D-02 -0.663139D-02 -0.160036D-02 25 0.996165D-02 -0.243076D-02 -0.128448D-01 0.663130D-02 0.160327D-02 26 0.988463D-02 -0.266800D-02 -0.126046D-01 0.663113D-02 0.160351D-02 27 -0.115241D-01 -0.445963D-02 0.445888D-02 0.000000D+00 0.270899D-05 28 -0.112869D-01 -0.438254D-02 0.438090D-02 0.000000D+00 0.283884D-05 29 -0.266793D-02 0.988457D-02 0.545870D-02 0.663113D-02 -0.125535D-02 30 -0.243069D-02 0.996166D-02 0.538072D-02 0.663126D-02 -0.125522D-02 31 0.126054D-01 -0.545785D-02 -0.988576D-02 -0.663141D-02 0.125306D-02 32 0.128427D-01 -0.538076D-02 -0.996375D-02 -0.663128D-02 0.125319D-02 16 17 18 19 20 16 0.745840D-01 17 -0.336249D-01 0.668455D-01 18 0.282899D-02 -0.152824D-02 0.745840D-01 19 -0.130075D-02 0.423070D-03 -0.409591D-01 0.741797D-01 20 -0.152824D-02 0.110517D-02 -0.336249D-01 -0.332206D-01 0.668455D-01 21 -0.132404D-05 0.000000D+00 -0.173581D-05 0.299054D-05 -0.128419D-05 22 -0.110456D-05 0.000000D+00 -0.175193D-05 0.287688D-05 -0.119737D-05 23 0.170999D-02 -0.109640D-03 -0.327957D-03 0.125311D-02 -0.925166D-03 24 0.171021D-02 -0.109424D-03 -0.327973D-03 0.125300D-02 -0.925079D-03 25 -0.171247D-02 0.108947D-03 0.329698D-03 -0.125530D-02 0.925595D-03 26 -0.171225D-02 0.109162D-03 0.329681D-03 -0.125541D-02 0.925682D-03 27 -0.163760D-05 -0.113576D-05 -0.108032D-05 0.152468D-05 0.000000D+00 28 -0.164761D-05 -0.121741D-05 -0.141554D-05 0.123870D-05 0.000000D+00 29 0.329663D-03 0.925646D-03 -0.171224D-02 0.160361D-02 0.109106D-03 30 0.329653D-03 0.925564D-03 -0.171257D-02 0.160332D-02 0.108966D-03 31 -0.327992D-03 -0.925115D-03 0.171022D-02 -0.160027D-02 -0.109479D-03 32 -0.328002D-03 -0.925196D-03 0.170989D-02 -0.160055D-02 -0.109619D-03 21 22 23 24 25 21 0.853193D-02 22 0.746764D-02 0.992991D-02 23 -0.309376D-02 -0.441709D-02 0.979370D-02 24 -0.415805D-02 -0.195482D-02 0.847037D-02 0.106736D-01 25 -0.309494D-02 -0.441794D-02 -0.571732D-02 -0.704033D-02 0.979245D-02 26 -0.415923D-02 -0.195567D-02 -0.704066D-02 -0.483710D-02 0.846944D-02 27 -0.288806D-02 -0.322351D-02 0.939066D-03 0.603618D-03 0.939918D-03 28 -0.275159D-02 -0.288806D-02 0.976716D-03 0.840245D-03 0.976256D-03 29 0.839823D-03 0.604492D-03 -0.452168D-03 -0.687500D-03 -0.375201D-03 30 0.976294D-03 0.939940D-03 -0.414519D-03 -0.450873D-03 -0.338864D-03 31 0.840206D-03 0.603595D-03 -0.373805D-03 -0.610416D-03 -0.450874D-03 32 0.976676D-03 0.939044D-03 -0.336156D-03 -0.373788D-03 -0.414536D-03 26 27 28 29 30 26 0.106730D-01 27 0.604470D-03 0.992991D-02 28 0.839785D-03 0.746764D-02 0.853192D-02 29 -0.610533D-03 -0.195571D-02 -0.415926D-02 0.106730D-01 30 -0.375218D-03 -0.441799D-02 -0.309497D-02 0.846945D-02 0.979247D-02 31 -0.687484D-03 -0.195477D-02 -0.415802D-02 -0.483710D-02 -0.704034D-02 32 -0.452169D-03 -0.441705D-02 -0.309373D-02 -0.704064D-02 -0.571732D-02 31 32 31 0.106736D-01 32 0.847036D-02 0.979368D-02 Leave Link 716 at Fri Mar 13 15:26:01 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001601 RMS 0.000000720 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.00044 0.00053 0.00520 0.00639 0.03760 Eigenvalues --- 0.04401 0.08053 0.09588 0.09941 0.10292 Eigenvalues --- 0.10751 0.11437 0.17647 0.29456 0.29843 Eigenvalues --- 0.31692 0.34660 0.36044 0.36126 0.36189 Eigenvalues --- 0.363721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00001 0.00001 0.00000 0.00000 0.00000 R6 R7 R8 A1 A2 1 0.00000 0.00000 0.00000 -0.00005 -0.00552 A3 A4 A5 A6 A7 1 0.00554 0.00554 -0.00552 0.00003 -0.00003 A8 A9 A10 A11 A12 1 0.00001 0.00000 0.00001 -0.00004 0.00000 D1 D2 D3 D4 D5 1 0.33687 0.22598 0.33963 0.22874 0.33968 D6 D7 D8 D9 D10 1 0.22879 0.22598 0.33687 0.22879 0.33968 D11 D12 1 0.22874 0.33963 Angle between quadratic step and forces= 102.66 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038129 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81503 0.00000 0.00000 0.00000 0.00000 2.81502 R2 2.81503 0.00000 0.00000 0.00000 0.00000 2.81502 R3 2.10928 0.00000 0.00000 0.00000 0.00000 2.10928 R4 2.10928 0.00000 0.00000 0.00000 0.00000 2.10928 R5 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R6 2.06340 0.00000 0.00000 0.00000 0.00000 2.06340 R7 2.06340 0.00000 0.00000 0.00000 0.00000 2.06340 R8 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 A1 2.04261 0.00000 0.00000 0.00000 0.00000 2.04261 A2 1.90545 0.00000 0.00000 0.00002 0.00002 1.90547 A3 1.90549 0.00000 0.00000 -0.00002 -0.00002 1.90547 A4 1.90549 0.00000 0.00000 -0.00002 -0.00002 1.90547 A5 1.90546 0.00000 0.00000 0.00002 0.00002 1.90547 A6 1.78122 0.00000 0.00000 0.00000 0.00000 1.78122 A7 2.12102 0.00000 0.00000 0.00000 0.00000 2.12102 A8 2.09551 0.00000 0.00000 -0.00001 -0.00001 2.09550 A9 2.06665 0.00000 0.00000 0.00001 0.00001 2.06667 A10 2.09551 0.00000 0.00000 -0.00001 -0.00001 2.09550 A11 2.12102 0.00000 0.00000 0.00000 0.00000 2.12102 A12 2.06665 0.00000 0.00000 0.00001 0.00001 2.06667 D1 0.00070 0.00000 0.00000 -0.00070 -0.00070 0.00000 D2 -3.14112 0.00000 0.00000 -0.00047 -0.00047 -3.14159 D3 2.17541 0.00000 0.00000 -0.00071 -0.00071 2.17470 D4 -0.96641 0.00000 0.00000 -0.00048 -0.00048 -0.96690 D5 -2.17399 0.00000 0.00000 -0.00071 -0.00071 -2.17470 D6 0.96737 0.00000 0.00000 -0.00048 -0.00048 0.96690 D7 -3.14111 0.00000 0.00000 -0.00048 -0.00048 -3.14159 D8 0.00074 0.00000 0.00000 -0.00074 -0.00074 0.00000 D9 0.96739 0.00000 0.00000 -0.00049 -0.00049 0.96690 D10 -2.17395 0.00000 0.00000 -0.00075 -0.00075 -2.17470 D11 -0.96640 0.00000 0.00000 -0.00049 -0.00049 -0.96690 D12 2.17545 0.00000 0.00000 -0.00075 -0.00075 2.17470 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001317 0.001800 YES RMS Displacement 0.000381 0.001200 YES Predicted change in Energy= 9.543016D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4896 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4896 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1162 -DE/DX = 0.0 ! ! R4 R(1,5) 1.1162 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0927 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0919 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0919 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0927 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.0329 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.1745 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.1767 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.1766 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.1746 -DE/DX = 0.0 ! ! A6 A(4,1,5) 102.0565 -DE/DX = 0.0 ! ! A7 A(1,2,6) 121.5255 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.064 -DE/DX = 0.0 ! ! A9 A(6,2,7) 118.4105 -DE/DX = 0.0 ! ! A10 A(1,3,8) 120.064 -DE/DX = 0.0 ! ! A11 A(1,3,9) 121.5255 -DE/DX = 0.0 ! ! A12 A(8,3,9) 118.4105 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) 0.0402 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) -179.9729 -DE/DX = 0.0 ! ! D3 D(4,1,2,6) 124.6416 -DE/DX = 0.0 ! ! D4 D(4,1,2,7) -55.3715 -DE/DX = 0.0 ! ! D5 D(5,1,2,6) -124.5604 -DE/DX = 0.0 ! ! D6 D(5,1,2,7) 55.4265 -DE/DX = 0.0 ! ! D7 D(2,1,3,8) -179.9724 -DE/DX = 0.0 ! ! D8 D(2,1,3,9) 0.0424 -DE/DX = 0.0 ! ! D9 D(4,1,3,8) 55.4273 -DE/DX = 0.0 ! ! D10 D(4,1,3,9) -124.558 -DE/DX = 0.0 ! ! D11 D(5,1,3,8) -55.3707 -DE/DX = 0.0 ! ! D12 D(5,1,3,9) 124.6441 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 13 15:26:02 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l9999.exe) 1\1\GINC-CX1-3-2-9\Freq\UB3LYP\CC-pVDZ\C3H6\ALASORO\13-Mar-2009\0\\#P Geom=AllCheck Guess=Read SCRF=Check GenChk UB3LYP/CC-pVDZ Freq\\stable et reopt wavefunction ts1 checked article\\0,1\C,0.0045378619,0.00045 24265,0.0027801432\C,0.0043909739,0.0003169719,1.4924289062\C,1.331502 5722,0.0006706334,-0.6741379003\H,-0.5939986444,-0.8673685605,-0.36396 35746\H,-0.5941839507,0.8681942989,-0.3638466168\H,0.9357455305,0.0010 288119,2.0638610308\H,-0.9406704995,-0.0002915094,2.0393440593\H,1.389 3472826,0.0012322046,-1.7645100935\H,2.2636936619,0.0000400648,-0.1040 712389\\Version=EM64L-G03RevE.01\State=1-A\HF=-117.8031606\S2=0.984793 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Rockne Job cpu time: 0 days 0 hours 3 minutes 46.3 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 13 15:26:04 2009.