Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /tmp/pbs.2390139.cx1/Gau-3271.inp -scrdir=/tmp/pbs.2390139.cx1/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 3272. 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 3-Mar-2009 ****************************************** %chk=/work/alasoro/3march/aurelie_opt_tsberny_calcall_dftuccpvdz_singulet_end1 %mem=1200mb %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------------------- # opt=(calcall,ts) ub3lyp/cc-pvdz geom=connectivity --------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=16,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=2/1; 5/5=2,38=5/2; 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; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 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; 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; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; --------------------------------------------------- opt TS Berny singulet DFT 6-31G* calcall defaulspin --------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.27236 -0.23086 -0.14261 H 2.11126 0.10412 0.46745 H 1.23825 -1.30384 -0.3293 C -0.02292 0.49736 -0.00511 H -0.06351 1.48866 -0.4754 H 0.15499 0.68053 1.09315 C -1.25592 -0.23592 0.02845 H -1.28191 -1.20229 0.52275 H -2.12023 0.04928 -0.56304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0896 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4923 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.098 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.1275 calculate D2E/DX2 analytically ! ! R6 R(4,7) 1.435 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.0858 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.0855 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.999 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 117.8058 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 117.9786 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 115.671 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 91.8375 calculate D2E/DX2 analytically ! ! A6 A(1,4,7) 119.9076 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 106.044 calculate D2E/DX2 analytically ! ! A8 A(5,4,7) 116.0799 calculate D2E/DX2 analytically ! ! A9 A(6,4,7) 101.292 calculate D2E/DX2 analytically ! ! A10 A(4,7,8) 119.0807 calculate D2E/DX2 analytically ! ! A11 A(4,7,9) 122.4922 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 117.5718 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 74.6258 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -34.1714 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) -138.3214 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -140.174 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 111.0288 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,7) 6.8788 calculate D2E/DX2 analytically ! ! D7 D(1,4,7,8) 35.8628 calculate D2E/DX2 analytically ! ! D8 D(1,4,7,9) -133.2858 calculate D2E/DX2 analytically ! ! D9 D(5,4,7,8) -177.2132 calculate D2E/DX2 analytically ! ! D10 D(5,4,7,9) 13.6381 calculate D2E/DX2 analytically ! ! D11 D(6,4,7,8) -62.9133 calculate D2E/DX2 analytically ! ! D12 D(6,4,7,9) 127.938 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.272359 -0.230857 -0.142612 2 1 0 2.111258 0.104123 0.467445 3 1 0 1.238247 -1.303839 -0.329296 4 6 0 -0.022917 0.497362 -0.005108 5 1 0 -0.063506 1.488664 -0.475401 6 1 0 0.154994 0.680526 1.093146 7 6 0 -1.255916 -0.235916 0.028452 8 1 0 -1.281914 -1.202294 0.522746 9 1 0 -2.120232 0.049284 -0.563037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090015 0.000000 3 H 1.089635 1.838288 0.000000 4 C 1.492297 2.220956 2.222602 0.000000 5 H 2.202734 2.745088 3.084474 1.097954 0.000000 6 H 1.899005 2.133240 2.671045 1.127547 1.777968 7 C 2.534061 3.412653 2.736657 1.434960 2.156359 8 H 2.812597 3.636399 2.662236 2.180031 3.118023 9 H 3.430001 4.355503 3.628355 2.216030 2.511895 6 7 8 9 6 H 0.000000 7 C 1.991006 0.000000 8 H 2.436200 1.085767 0.000000 9 H 2.884105 1.085468 1.856919 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 1.272359 -0.230857 -0.142612 2 1 0 2.111258 0.104123 0.467445 3 1 0 1.238247 -1.303839 -0.329296 4 6 0 -0.022917 0.497362 -0.005108 5 1 0 -0.063506 1.488664 -0.475401 6 1 0 0.154994 0.680526 1.093146 7 6 0 -1.255916 -0.235916 0.028452 8 1 0 -1.281914 -1.202294 0.522746 9 1 0 -2.120232 0.049284 -0.563037 --------------------------------------------------------------------- Rotational constants (GHZ): 39.7233508 9.4979158 8.3108302 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 70.0898547023 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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= 0.0000 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. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB+HF-LYP) = -117.771169577 A.U. after 13 cycles Convg = 0.8529D-08 -V/T = 2.0081 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 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 **** Warning!!: The smallest alpha delta epsilon is 0.84812507D-01 **** Warning!!: The smallest beta delta epsilon is 0.84812507D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 8946113. 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. 8 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.80D-15 Conv= 1.00D-12. Inverted reduced A of dimension 146 with in-core refinement. Isotropic polarizability for W= 0.000000 44.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** 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 -- -10.21052 -10.19127 -10.18731 -0.80028 -0.65988 Alpha occ. eigenvalues -- -0.57216 -0.46536 -0.44395 -0.40558 -0.36803 Alpha occ. eigenvalues -- -0.35404 -0.17048 Alpha virt. eigenvalues -- -0.08567 0.06431 0.09492 0.10420 0.11856 Alpha virt. eigenvalues -- 0.14164 0.17638 0.23532 0.29618 0.41269 Alpha virt. eigenvalues -- 0.42626 0.44256 0.50180 0.50787 0.52549 Alpha virt. eigenvalues -- 0.54440 0.61174 0.63020 0.63990 0.65193 Alpha virt. eigenvalues -- 0.66804 0.67178 0.70028 0.78546 0.86071 Alpha virt. eigenvalues -- 0.91737 0.95667 0.98220 1.08383 1.21564 Alpha virt. eigenvalues -- 1.27357 1.36020 1.39814 1.44300 1.48714 Alpha virt. eigenvalues -- 1.49173 1.51459 1.56512 1.62023 1.63105 Alpha virt. eigenvalues -- 1.65792 1.71613 1.74863 1.76650 1.79456 Alpha virt. eigenvalues -- 1.86411 1.93604 1.95730 2.00563 2.10005 Alpha virt. eigenvalues -- 2.16218 2.19744 2.22142 2.28529 2.36930 Alpha virt. eigenvalues -- 2.46018 2.50948 2.59234 2.65151 2.82932 Beta occ. eigenvalues -- -10.21052 -10.19127 -10.18731 -0.80028 -0.65988 Beta occ. eigenvalues -- -0.57216 -0.46536 -0.44395 -0.40558 -0.36803 Beta occ. eigenvalues -- -0.35404 -0.17048 Beta virt. eigenvalues -- -0.08567 0.06431 0.09492 0.10420 0.11856 Beta virt. eigenvalues -- 0.14164 0.17638 0.23532 0.29618 0.41269 Beta virt. eigenvalues -- 0.42626 0.44256 0.50180 0.50787 0.52549 Beta virt. eigenvalues -- 0.54440 0.61174 0.63020 0.63990 0.65193 Beta virt. eigenvalues -- 0.66804 0.67178 0.70028 0.78546 0.86071 Beta virt. eigenvalues -- 0.91737 0.95667 0.98220 1.08383 1.21564 Beta virt. eigenvalues -- 1.27357 1.36020 1.39814 1.44300 1.48714 Beta virt. eigenvalues -- 1.49173 1.51459 1.56512 1.62023 1.63105 Beta virt. eigenvalues -- 1.65792 1.71613 1.74863 1.76650 1.79456 Beta virt. eigenvalues -- 1.86411 1.93604 1.95730 2.00563 2.10005 Beta virt. eigenvalues -- 2.16218 2.19744 2.22142 2.28529 2.36930 Beta virt. eigenvalues -- 2.46018 2.50948 2.59234 2.65151 2.82932 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.024074 0.367575 0.379989 0.449306 -0.049687 0.025016 2 H 0.367575 0.674956 -0.040636 -0.019769 0.002703 -0.011830 3 H 0.379989 -0.040636 0.656100 -0.031635 0.006455 0.007702 4 C 0.449306 -0.019769 -0.031635 4.452554 0.373470 0.289642 5 H -0.049687 0.002703 0.006455 0.373470 0.689416 -0.014479 6 H 0.025016 -0.011830 0.007702 0.289642 -0.014479 0.614257 7 C -0.070176 0.005923 -0.007802 0.541036 -0.032966 -0.019281 8 H -0.008539 0.000880 0.004684 -0.018582 0.009668 -0.005908 9 H 0.005340 -0.000339 0.000643 -0.018663 -0.012837 0.007420 7 8 9 1 C -0.070176 -0.008539 0.005340 2 H 0.005923 0.000880 -0.000339 3 H -0.007802 0.004684 0.000643 4 C 0.541036 -0.018582 -0.018663 5 H -0.032966 0.009668 -0.012837 6 H -0.019281 -0.005908 0.007420 7 C 4.908861 0.378735 0.379387 8 H 0.378735 0.666764 -0.048374 9 H 0.379387 -0.048374 0.664881 Mulliken atomic charges: 1 1 C -0.122897 2 H 0.020536 3 H 0.024500 4 C -0.017358 5 H 0.028257 6 H 0.107461 7 C -0.083716 8 H 0.020673 9 H 0.022543 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.077861 2 H 0.000000 3 H 0.000000 4 C 0.118361 5 H 0.000000 6 H 0.000000 7 C -0.040500 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 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 Mulliken atomic spin densities: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken spin densities= 0.00000 APT atomic charges: 1 1 C -0.187252 2 H 0.049028 3 H 0.024376 4 C 0.035937 5 H 0.050743 6 H 0.172677 7 C -0.225591 8 H 0.013821 9 H 0.066260 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.113848 2 H 0.000000 3 H 0.000000 4 C 0.259357 5 H 0.000000 6 H 0.000000 7 C -0.145509 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 195.1709 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1885 Y= 0.4252 Z= 0.7169 Tot= 0.8545 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.4571 YY= -19.4121 ZZ= -20.9689 XY= 0.0331 XZ= 1.6922 YZ= 0.0377 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8444 YY= 1.2006 ZZ= -0.3562 XY= 0.0331 XZ= 1.6922 YZ= 0.0377 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2936 YYY= 0.8484 ZZZ= 1.8465 XYY= 0.0029 XXY= -0.0814 XXZ= 0.1861 XZZ= -0.6184 YZZ= 1.0363 YYZ= -0.0005 XYZ= 1.5507 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -180.5211 YYYY= -56.3027 ZZZZ= -33.6919 XXXY= 0.1899 XXXZ= 8.3484 YYYX= -0.3108 YYYZ= -1.0340 ZZZX= 2.3573 ZZZY= 0.6458 XXYY= -40.2677 XXZZ= -38.6174 YYZZ= -14.9844 XXYZ= -0.1239 YYXZ= -0.6578 ZZXY= 0.3571 N-N= 7.008985470233D+01 E-N=-4.121649622267D+02 KE= 1.168206503307D+02 Exact polarizability: 76.200 1.041 32.471 -1.982 -0.353 25.625 Approx polarizability: 261.657 4.340 43.756 -28.132 0.118 40.890 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 H(1) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 C(13) 0.00000 0.00000 0.00000 0.00000 5 H(1) 0.00000 0.00000 0.00000 0.00000 6 H(1) 0.00000 0.00000 0.00000 0.00000 7 C(13) 0.00000 0.00000 0.00000 0.00000 8 H(1) 0.00000 0.00000 0.00000 0.00000 9 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 7 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 9 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003130856 0.003231943 0.000055965 2 1 0.003847930 0.002458853 0.002316515 3 1 -0.000548686 -0.005365918 -0.001036401 4 6 -0.000928985 -0.003928958 -0.004529118 5 1 0.000140239 0.003686420 -0.001159775 6 1 0.000878993 -0.000127913 0.003915346 7 6 0.003300378 0.002304016 0.000331721 8 1 0.000415682 -0.004429233 0.002448521 9 1 -0.003974696 0.002170790 -0.002342774 ------------------------------------------------------------------- Cartesian Forces: Max 0.005365918 RMS 0.002806211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005477161 RMS 0.002109528 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 -- analytic derivatives used. Eigenvalues --- -0.01332 0.00607 0.01453 0.01656 0.02551 Eigenvalues --- 0.03299 0.04845 0.09997 0.10278 0.11251 Eigenvalues --- 0.13115 0.13993 0.17987 0.29605 0.31985 Eigenvalues --- 0.34526 0.36467 0.36806 0.37578 0.37688 Eigenvalues --- 0.417041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00376 -0.00194 0.01048 0.00533 -0.04558 R6 R7 R8 A1 A2 1 0.05462 -0.00076 0.00531 -0.00369 -0.00795 A3 A4 A5 A6 A7 1 0.02462 0.01938 0.27678 -0.17662 -0.05816 A8 A9 A10 A11 A12 1 0.02496 0.00721 -0.02754 0.02205 -0.00605 D1 D2 D3 D4 D5 1 0.41256 0.33072 0.18734 0.43318 0.35135 D6 D7 D8 D9 D10 1 0.20797 0.27116 0.34448 0.04294 0.11626 D11 D12 1 -0.01118 0.06214 RFO step: Lambda0=2.375177131D-04 Lambda=-4.57404685D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03066664 RMS(Int)= 0.00060802 Iteration 2 RMS(Cart)= 0.00061121 RMS(Int)= 0.00004640 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00004640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05983 0.00501 0.00000 0.01330 0.01330 2.07313 R2 2.05911 0.00548 0.00000 0.01405 0.01405 2.07316 R3 2.82003 -0.00014 0.00000 -0.00051 -0.00051 2.81952 R4 2.07483 0.00382 0.00000 0.01175 0.01175 2.08658 R5 2.13076 0.00393 0.00000 0.00981 0.00981 2.14057 R6 2.71168 0.00021 0.00000 0.00541 0.00541 2.71709 R7 2.05180 0.00505 0.00000 0.01301 0.01301 2.06481 R8 2.05124 0.00501 0.00000 0.01378 0.01378 2.06501 A1 2.00711 0.00069 0.00000 0.00888 0.00881 2.01592 A2 2.05610 -0.00039 0.00000 0.00114 0.00109 2.05718 A3 2.05911 -0.00020 0.00000 0.00135 0.00129 2.06041 A4 2.01884 -0.00028 0.00000 0.00556 0.00551 2.02435 A5 1.60287 -0.00097 0.00000 0.01889 0.01891 1.62178 A6 2.09278 0.00092 0.00000 -0.01983 -0.01984 2.07294 A7 1.85082 0.00022 0.00000 -0.00471 -0.00477 1.84605 A8 2.02598 -0.00011 0.00000 0.00729 0.00726 2.03324 A9 1.76788 -0.00015 0.00000 -0.00316 -0.00302 1.76486 A10 2.07835 -0.00040 0.00000 -0.00728 -0.00728 2.07107 A11 2.13789 -0.00031 0.00000 0.00087 0.00086 2.13876 A12 2.05201 0.00076 0.00000 0.00604 0.00603 2.05805 D1 1.30247 -0.00086 0.00000 0.04489 0.04491 1.34738 D2 -0.59640 -0.00055 0.00000 0.03930 0.03920 -0.55721 D3 -2.41416 0.00005 0.00000 0.03517 0.03522 -2.37894 D4 -2.44650 -0.00045 0.00000 0.06716 0.06720 -2.37930 D5 1.93782 -0.00015 0.00000 0.06157 0.06148 1.99930 D6 0.12006 0.00045 0.00000 0.05743 0.05751 0.17757 D7 0.62592 -0.00063 0.00000 0.02861 0.02861 0.65453 D8 -2.32628 -0.00102 0.00000 0.03036 0.03036 -2.29591 D9 -3.09295 0.00022 0.00000 0.01825 0.01826 -3.07469 D10 0.23803 -0.00016 0.00000 0.02001 0.02002 0.25805 D11 -1.09805 0.00034 0.00000 0.01384 0.01383 -1.08422 D12 2.23294 -0.00004 0.00000 0.01560 0.01558 2.24852 Item Value Threshold Converged? Maximum Force 0.005477 0.000450 NO RMS Force 0.002110 0.000300 NO Maximum Displacement 0.097762 0.001800 NO RMS Displacement 0.030737 0.001200 NO Predicted change in Energy=-1.087410D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.266791 -0.232105 -0.140166 2 1 0 2.106184 0.075098 0.495897 3 1 0 1.223329 -1.301523 -0.381029 4 6 0 -0.020824 0.508852 -0.001697 5 1 0 -0.061577 1.502076 -0.482365 6 1 0 0.144982 0.707122 1.101162 7 6 0 -1.248903 -0.238138 0.032437 8 1 0 -1.264474 -1.197463 0.555253 9 1 0 -2.113136 0.023135 -0.583157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097055 0.000000 3 H 1.097068 1.855672 0.000000 4 C 1.492026 2.227084 2.229185 0.000000 5 H 2.211118 2.773527 3.085680 1.104173 0.000000 6 H 1.918723 2.147583 2.719261 1.132740 1.783865 7 C 2.521615 3.401399 2.722806 1.437823 2.168666 8 H 2.796931 3.603369 2.660191 2.183659 3.132272 9 H 3.418376 4.355424 3.595493 2.225261 2.531071 6 7 8 9 6 H 0.000000 7 C 1.994644 0.000000 8 H 2.431466 1.092650 0.000000 9 H 2.898942 1.092757 1.872449 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 1.266127 -0.235004 -0.139517 2 1 0 2.105259 0.078331 0.493893 3 1 0 1.222849 -1.306675 -0.370182 4 6 0 -0.021605 0.507120 -0.008594 5 1 0 -0.062271 1.495710 -0.498731 6 1 0 0.143779 0.715919 1.092383 7 6 0 -1.249630 -0.239624 0.032217 8 1 0 -1.265306 -1.193919 0.564157 9 1 0 -2.113661 0.015683 -0.586157 --------------------------------------------------------------------- Rotational constants (GHZ): 38.6476493 9.5654171 8.3526640 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 69.9519716535 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the read-write file: 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) of initial guess= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB+HF-LYP) = -117.771284370 A.U. after 12 cycles Convg = 0.6117D-08 -V/T = 2.0086 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 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 **** Warning!!: The smallest alpha delta epsilon is 0.83963285D-01 **** Warning!!: The smallest beta delta epsilon is 0.83963285D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 8946113. 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. 9 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 1.64D-15 Conv= 1.00D-12. Inverted reduced A of dimension 149 with in-core refinement. Isotropic polarizability for W= 0.000000 45.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178381 0.000030353 0.000027316 2 1 0.000074511 0.000027420 0.000055723 3 1 -0.000004627 -0.000106440 -0.000063217 4 6 -0.000038714 0.000066484 -0.000020556 5 1 0.000003911 0.000064234 -0.000038733 6 1 0.000070546 0.000001361 0.000063494 7 6 0.000168042 -0.000044394 -0.000009314 8 1 -0.000018221 -0.000074355 0.000067150 9 1 -0.000077066 0.000035337 -0.000081862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178381 RMS 0.000070393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000177524 RMS 0.000060420 Search for a saddle point. Step number 2 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.01448 0.00629 0.01438 0.01608 0.02817 Eigenvalues --- 0.03334 0.05046 0.09942 0.10235 0.11113 Eigenvalues --- 0.13158 0.13981 0.17778 0.28630 0.31554 Eigenvalues --- 0.33658 0.35005 0.35280 0.36057 0.36242 Eigenvalues --- 0.411601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00395 -0.00249 0.01266 0.00398 -0.04397 R6 R7 R8 A1 A2 1 0.05000 -0.00132 0.00543 -0.00318 -0.00741 A3 A4 A5 A6 A7 1 0.02395 0.02314 0.24999 -0.19325 -0.04717 A8 A9 A10 A11 A12 1 0.03350 0.02535 -0.02472 0.01956 -0.00585 D1 D2 D3 D4 D5 1 0.41222 0.32718 0.19025 0.43470 0.34965 D6 D7 D8 D9 D10 1 0.21273 0.27563 0.34443 0.04864 0.11745 D11 D12 1 0.02277 0.09157 RFO step: Lambda0=2.835678316D-07 Lambda=-8.22930498D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00122512 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07313 0.00010 0.00000 0.00028 0.00028 2.07342 R2 2.07316 0.00012 0.00000 0.00030 0.00030 2.07346 R3 2.81952 -0.00007 0.00000 0.00017 0.00017 2.81969 R4 2.08658 0.00007 0.00000 0.00011 0.00011 2.08670 R5 2.14057 0.00007 0.00000 0.00053 0.00053 2.14110 R6 2.71709 -0.00002 0.00000 -0.00051 -0.00051 2.71658 R7 2.06481 0.00010 0.00000 0.00023 0.00023 2.06504 R8 2.06501 0.00011 0.00000 0.00029 0.00029 2.06531 A1 2.01592 0.00001 0.00000 0.00017 0.00017 2.01609 A2 2.05718 0.00000 0.00000 0.00009 0.00009 2.05727 A3 2.06041 0.00001 0.00000 -0.00009 -0.00009 2.06031 A4 2.02435 0.00007 0.00000 0.00040 0.00040 2.02475 A5 1.62178 -0.00002 0.00000 -0.00314 -0.00314 1.61864 A6 2.07294 -0.00018 0.00000 -0.00044 -0.00044 2.07250 A7 1.84605 -0.00001 0.00000 0.00118 0.00118 1.84722 A8 2.03324 0.00008 0.00000 0.00075 0.00075 2.03399 A9 1.76486 0.00006 0.00000 0.00056 0.00056 1.76542 A10 2.07107 0.00002 0.00000 0.00025 0.00025 2.07132 A11 2.13876 -0.00003 0.00000 -0.00017 -0.00017 2.13859 A12 2.05805 0.00001 0.00000 0.00011 0.00011 2.05816 D1 1.34738 0.00001 0.00000 -0.00266 -0.00266 1.34472 D2 -0.55721 0.00001 0.00000 -0.00241 -0.00241 -0.55962 D3 -2.37894 -0.00002 0.00000 -0.00116 -0.00116 -2.38010 D4 -2.37930 0.00003 0.00000 -0.00232 -0.00232 -2.38162 D5 1.99930 0.00003 0.00000 -0.00207 -0.00207 1.99723 D6 0.17757 0.00001 0.00000 -0.00082 -0.00082 0.17675 D7 0.65453 0.00001 0.00000 0.00042 0.00042 0.65495 D8 -2.29591 0.00001 0.00000 -0.00076 -0.00076 -2.29667 D9 -3.07469 -0.00001 0.00000 0.00181 0.00181 -3.07289 D10 0.25805 -0.00002 0.00000 0.00063 0.00063 0.25868 D11 -1.08422 0.00005 0.00000 0.00391 0.00391 -1.08031 D12 2.24852 0.00004 0.00000 0.00273 0.00273 2.25125 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.003950 0.001800 NO RMS Displacement 0.001225 0.001200 NO Predicted change in Energy=-2.696786D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.266411 -0.231994 -0.139998 2 1 0 2.106159 0.076178 0.495383 3 1 0 1.222835 -1.301849 -0.379618 4 6 0 -0.021281 0.509135 -0.002202 5 1 0 -0.061792 1.502861 -0.481989 6 1 0 0.146731 0.705032 1.101036 7 6 0 -1.248849 -0.238173 0.031917 8 1 0 -1.264566 -1.197220 0.555494 9 1 0 -2.113276 0.023083 -0.583688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097204 0.000000 3 H 1.097227 1.856030 0.000000 4 C 1.492116 2.227341 2.229335 0.000000 5 H 2.211515 2.773210 3.086608 1.104232 0.000000 6 H 1.916212 2.145142 2.716231 1.133022 1.784932 7 C 2.521135 3.401426 2.722129 1.437552 2.168964 8 H 2.796643 3.603740 2.659426 2.183673 3.132646 9 H 3.418217 4.355554 3.595376 2.225042 2.531536 6 7 8 9 6 H 0.000000 7 C 1.995068 0.000000 8 H 2.430625 1.092772 0.000000 9 H 2.900170 1.092913 1.872747 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 1.265831 -0.235022 -0.139783 2 1 0 2.105569 0.078616 0.492933 3 1 0 1.222215 -1.306916 -0.370105 4 6 0 -0.021831 0.507336 -0.008481 5 1 0 -0.062275 1.496860 -0.496880 6 1 0 0.146146 0.712798 1.093022 7 6 0 -1.249435 -0.239590 0.032076 8 1 0 -1.265219 -1.194053 0.563962 9 1 0 -2.113825 0.016352 -0.585809 --------------------------------------------------------------------- Rotational constants (GHZ): 38.6444719 9.5681645 8.3542040 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 69.9545994659 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the read-write file: 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) of initial guess= 0.0000 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. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. SCF Done: E(UB+HF-LYP) = -117.771284677 A.U. after 8 cycles Convg = 0.3690D-08 -V/T = 2.0086 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 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 **** Warning!!: The smallest alpha delta epsilon is 0.84105794D-01 **** Warning!!: The smallest beta delta epsilon is 0.84105794D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 8946113. 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. 10 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.85D-15 Conv= 1.00D-12. Inverted reduced A of dimension 149 with in-core refinement. Isotropic polarizability for W= 0.000000 45.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000612 -0.000001008 0.000000877 2 1 0.000000176 -0.000003914 0.000000784 3 1 -0.000001689 -0.000001029 -0.000002066 4 6 -0.000000104 -0.000000238 -0.000000278 5 1 0.000002638 0.000001038 0.000002893 6 1 0.000001474 -0.000002265 0.000002261 7 6 -0.000000109 0.000001896 -0.000000997 8 1 -0.000001871 0.000000919 -0.000002921 9 1 0.000000097 0.000004600 -0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004600 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000892 RMS 0.000000294 Search for a saddle point. Step number 3 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.01459 0.00633 0.01437 0.01606 0.02797 Eigenvalues --- 0.03335 0.05048 0.09941 0.10234 0.11109 Eigenvalues --- 0.13158 0.13990 0.17795 0.28588 0.31551 Eigenvalues --- 0.33650 0.34975 0.35248 0.36027 0.36215 Eigenvalues --- 0.412101000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00395 -0.00250 0.01226 0.00407 -0.04457 R6 R7 R8 A1 A2 1 0.05067 -0.00134 0.00545 -0.00324 -0.00778 A3 A4 A5 A6 A7 1 0.02447 0.02310 0.25358 -0.19300 -0.04862 A8 A9 A10 A11 A12 1 0.03348 0.02346 -0.02483 0.01974 -0.00579 D1 D2 D3 D4 D5 1 0.41169 0.32660 0.18937 0.43432 0.34924 D6 D7 D8 D9 D10 1 0.21200 0.27643 0.34487 0.04902 0.11746 D11 D12 1 0.02027 0.08871 RFO step: Lambda0=3.678823652D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001030 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07342 0.00000 0.00000 0.00000 0.00000 2.07342 R2 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 R3 2.81969 0.00000 0.00000 0.00000 0.00000 2.81969 R4 2.08670 0.00000 0.00000 0.00000 0.00000 2.08670 R5 2.14110 0.00000 0.00000 0.00000 0.00000 2.14110 R6 2.71658 0.00000 0.00000 0.00000 0.00000 2.71658 R7 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R8 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 A1 2.01609 0.00000 0.00000 0.00000 0.00000 2.01609 A2 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 A3 2.06031 0.00000 0.00000 0.00000 0.00000 2.06032 A4 2.02475 0.00000 0.00000 0.00000 0.00000 2.02475 A5 1.61864 0.00000 0.00000 0.00000 0.00000 1.61864 A6 2.07250 0.00000 0.00000 -0.00001 -0.00001 2.07250 A7 1.84722 0.00000 0.00000 0.00000 0.00000 1.84723 A8 2.03399 0.00000 0.00000 0.00000 0.00000 2.03399 A9 1.76542 0.00000 0.00000 0.00001 0.00001 1.76543 A10 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A11 2.13859 0.00000 0.00000 0.00000 0.00000 2.13858 A12 2.05816 0.00000 0.00000 0.00000 0.00000 2.05816 D1 1.34472 0.00000 0.00000 0.00002 0.00002 1.34474 D2 -0.55962 0.00000 0.00000 0.00002 0.00002 -0.55960 D3 -2.38010 0.00000 0.00000 0.00001 0.00001 -2.38009 D4 -2.38162 0.00000 0.00000 0.00003 0.00003 -2.38159 D5 1.99723 0.00000 0.00000 0.00003 0.00003 1.99726 D6 0.17675 0.00000 0.00000 0.00002 0.00002 0.17677 D7 0.65495 0.00000 0.00000 0.00000 0.00000 0.65496 D8 -2.29667 0.00000 0.00000 0.00001 0.00001 -2.29666 D9 -3.07289 0.00000 0.00000 -0.00001 -0.00001 -3.07289 D10 0.25868 0.00000 0.00000 0.00000 0.00000 0.25868 D11 -1.08031 0.00000 0.00000 0.00000 0.00000 -1.08031 D12 2.25125 0.00000 0.00000 0.00001 0.00001 2.25126 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000028 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy= 1.996418D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0972 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0972 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4921 -DE/DX = 0.0 ! ! R4 R(4,5) 1.1042 -DE/DX = 0.0 ! ! R5 R(4,6) 1.133 -DE/DX = 0.0 ! ! R6 R(4,7) 1.4376 -DE/DX = 0.0 ! ! R7 R(7,8) 1.0928 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0929 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.5135 -DE/DX = 0.0 ! ! A2 A(2,1,4) 117.8729 -DE/DX = 0.0 ! ! A3 A(3,1,4) 118.0473 -DE/DX = 0.0 ! ! A4 A(1,4,5) 116.0098 -DE/DX = 0.0 ! ! A5 A(1,4,6) 92.7414 -DE/DX = 0.0 ! ! A6 A(1,4,7) 118.7458 -DE/DX = 0.0 ! ! A7 A(5,4,6) 105.8382 -DE/DX = 0.0 ! ! A8 A(5,4,7) 116.5391 -DE/DX = 0.0 ! ! A9 A(6,4,7) 101.1511 -DE/DX = 0.0 ! ! A10 A(4,7,8) 118.678 -DE/DX = 0.0 ! ! A11 A(4,7,9) 122.5319 -DE/DX = 0.0 ! ! A12 A(8,7,9) 117.9237 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 77.0465 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -32.0639 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -136.3698 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -136.4568 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 114.4327 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 10.1268 -DE/DX = 0.0 ! ! D7 D(1,4,7,8) 37.526 -DE/DX = 0.0 ! ! D8 D(1,4,7,9) -131.5896 -DE/DX = 0.0 ! ! D9 D(5,4,7,8) -176.0634 -DE/DX = 0.0 ! ! D10 D(5,4,7,9) 14.8211 -DE/DX = 0.0 ! ! D11 D(6,4,7,8) -61.8972 -DE/DX = 0.0 ! ! D12 D(6,4,7,9) 128.9873 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.266411 -0.231994 -0.139998 2 1 0 2.106159 0.076178 0.495383 3 1 0 1.222835 -1.301849 -0.379618 4 6 0 -0.021281 0.509135 -0.002202 5 1 0 -0.061792 1.502861 -0.481989 6 1 0 0.146731 0.705032 1.101036 7 6 0 -1.248849 -0.238173 0.031917 8 1 0 -1.264566 -1.197220 0.555494 9 1 0 -2.113276 0.023083 -0.583688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097204 0.000000 3 H 1.097227 1.856030 0.000000 4 C 1.492116 2.227341 2.229335 0.000000 5 H 2.211515 2.773210 3.086608 1.104232 0.000000 6 H 1.916212 2.145142 2.716231 1.133022 1.784932 7 C 2.521135 3.401426 2.722129 1.437552 2.168964 8 H 2.796643 3.603740 2.659426 2.183673 3.132646 9 H 3.418217 4.355554 3.595376 2.225042 2.531536 6 7 8 9 6 H 0.000000 7 C 1.995068 0.000000 8 H 2.430625 1.092772 0.000000 9 H 2.900170 1.092913 1.872747 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 1.265831 -0.235022 -0.139783 2 1 0 2.105569 0.078616 0.492933 3 1 0 1.222215 -1.306916 -0.370105 4 6 0 -0.021831 0.507336 -0.008481 5 1 0 -0.062275 1.496860 -0.496880 6 1 0 0.146146 0.712798 1.093022 7 6 0 -1.249435 -0.239590 0.032076 8 1 0 -1.265219 -1.194053 0.563962 9 1 0 -2.113825 0.016352 -0.585809 --------------------------------------------------------------------- Rotational constants (GHZ): 38.6444719 9.5681645 8.3542040 ********************************************************************** 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 -- -10.21109 -10.19283 -10.18984 -0.79896 -0.65739 Alpha occ. eigenvalues -- -0.57062 -0.46385 -0.44340 -0.40410 -0.36832 Alpha occ. eigenvalues -- -0.35158 -0.17086 Alpha virt. eigenvalues -- -0.08675 0.06383 0.09343 0.10304 0.11721 Alpha virt. eigenvalues -- 0.14025 0.17667 0.23564 0.29085 0.41273 Alpha virt. eigenvalues -- 0.42898 0.44267 0.50004 0.50613 0.52513 Alpha virt. eigenvalues -- 0.54412 0.60780 0.62508 0.63561 0.64948 Alpha virt. eigenvalues -- 0.66512 0.67039 0.69622 0.78379 0.85765 Alpha virt. eigenvalues -- 0.91517 0.95530 0.98309 1.08930 1.21648 Alpha virt. eigenvalues -- 1.27260 1.35674 1.39518 1.43827 1.47998 Alpha virt. eigenvalues -- 1.48623 1.51287 1.56121 1.61693 1.62439 Alpha virt. eigenvalues -- 1.65585 1.71284 1.74683 1.76490 1.78748 Alpha virt. eigenvalues -- 1.85882 1.93257 1.95477 2.00198 2.08681 Alpha virt. eigenvalues -- 2.15291 2.18392 2.20924 2.26954 2.35981 Alpha virt. eigenvalues -- 2.44735 2.49773 2.57015 2.64174 2.81237 Beta occ. eigenvalues -- -10.21109 -10.19283 -10.18984 -0.79896 -0.65739 Beta occ. eigenvalues -- -0.57062 -0.46385 -0.44340 -0.40410 -0.36832 Beta occ. eigenvalues -- -0.35158 -0.17086 Beta virt. eigenvalues -- -0.08675 0.06383 0.09343 0.10304 0.11721 Beta virt. eigenvalues -- 0.14025 0.17667 0.23564 0.29085 0.41273 Beta virt. eigenvalues -- 0.42898 0.44267 0.50004 0.50613 0.52513 Beta virt. eigenvalues -- 0.54412 0.60780 0.62508 0.63561 0.64948 Beta virt. eigenvalues -- 0.66512 0.67039 0.69622 0.78379 0.85765 Beta virt. eigenvalues -- 0.91517 0.95530 0.98309 1.08930 1.21648 Beta virt. eigenvalues -- 1.27260 1.35674 1.39518 1.43827 1.47998 Beta virt. eigenvalues -- 1.48623 1.51287 1.56121 1.61693 1.62439 Beta virt. eigenvalues -- 1.65585 1.71284 1.74683 1.76490 1.78748 Beta virt. eigenvalues -- 1.85882 1.93257 1.95477 2.00198 2.08681 Beta virt. eigenvalues -- 2.15291 2.18392 2.20924 2.26954 2.35981 Beta virt. eigenvalues -- 2.44735 2.49773 2.57015 2.64174 2.81237 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.028908 0.366944 0.380257 0.449456 -0.050050 0.021940 2 H 0.366944 0.674154 -0.039889 -0.020620 0.003461 -0.012942 3 H 0.380257 -0.039889 0.653128 -0.033484 0.006056 0.007925 4 C 0.449456 -0.020620 -0.033484 4.459704 0.372778 0.292960 5 H -0.050050 0.003461 0.006056 0.372778 0.688791 -0.015070 6 H 0.021940 -0.012942 0.007925 0.292960 -0.015070 0.619972 7 C -0.066602 0.005803 -0.006728 0.534886 -0.033020 -0.020718 8 H -0.007708 0.001006 0.004220 -0.019221 0.009446 -0.006374 9 H 0.005227 -0.000341 0.000818 -0.020539 -0.012055 0.007620 7 8 9 1 C -0.066602 -0.007708 0.005227 2 H 0.005803 0.001006 -0.000341 3 H -0.006728 0.004220 0.000818 4 C 0.534886 -0.019221 -0.020539 5 H -0.033020 0.009446 -0.012055 6 H -0.020718 -0.006374 0.007620 7 C 4.919858 0.377949 0.378278 8 H 0.377949 0.663405 -0.047085 9 H 0.378278 -0.047085 0.662911 Mulliken atomic charges: 1 1 C -0.128374 2 H 0.022423 3 H 0.027698 4 C -0.015920 5 H 0.029662 6 H 0.104686 7 C -0.089706 8 H 0.024363 9 H 0.025167 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.078253 2 H 0.000000 3 H 0.000000 4 C 0.118429 5 H 0.000000 6 H 0.000000 7 C -0.040176 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 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 Mulliken atomic spin densities: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken spin densities= 0.00000 APT atomic charges: 1 1 C -0.174815 2 H 0.046672 3 H 0.022585 4 C 0.033777 5 H 0.049212 6 H 0.162358 7 C -0.216828 8 H 0.011912 9 H 0.065126 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.105557 2 H 0.000000 3 H 0.000000 4 C 0.245347 5 H 0.000000 6 H 0.000000 7 C -0.139790 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 195.0070 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2057 Y= 0.4209 Z= 0.6797 Tot= 0.8255 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.4904 YY= -19.4941 ZZ= -20.9142 XY= 0.0493 XZ= 1.6825 YZ= 0.0503 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8575 YY= 1.1388 ZZ= -0.2813 XY= 0.0493 XZ= 1.6825 YZ= 0.0503 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3081 YYY= 0.9451 ZZZ= 1.7800 XYY= 0.0238 XXY= -0.1280 XXZ= 0.1771 XZZ= -0.6476 YZZ= 1.0041 YYZ= -0.0258 XYZ= 1.5891 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -179.3893 YYYY= -57.3600 ZZZZ= -34.3584 XXXY= 0.2712 XXXZ= 8.5094 YYYX= -0.3194 YYYZ= -1.0014 ZZZX= 2.3024 ZZZY= 0.6446 XXYY= -40.3529 XXZZ= -38.2219 YYZZ= -15.1209 XXYZ= -0.0887 YYXZ= -0.7760 ZZXY= 0.3884 N-N= 6.995459946594D+01 E-N=-4.118600948969D+02 KE= 1.167655857862D+02 Exact polarizability: 76.103 1.070 32.791 -1.800 -0.310 26.121 Approx polarizability: 261.675 4.607 44.283 -27.517 0.152 41.401 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 H(1) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 C(13) 0.00000 0.00000 0.00000 0.00000 5 H(1) 0.00000 0.00000 0.00000 0.00000 6 H(1) 0.00000 0.00000 0.00000 0.00000 7 C(13) 0.00000 0.00000 0.00000 0.00000 8 H(1) 0.00000 0.00000 0.00000 0.00000 9 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 -0.3348 -0.3126 0.8889 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.3434 0.8380 0.4240 Bcc 0.0000 0.000 0.000 0.000 0.8775 -0.4472 0.1732 Baa 0.0000 0.000 0.000 0.000 0.7319 0.3260 0.5984 2 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.4461 -0.4345 0.7824 Bcc 0.0000 0.000 0.000 0.000 -0.5151 0.8396 0.1726 Baa 0.0000 0.000 0.000 0.000 0.1353 0.9856 0.1011 3 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.2564 -0.0637 0.9645 Bcc 0.0000 0.000 0.000 0.000 0.9571 -0.1564 0.2441 Baa 0.0000 0.000 0.000 0.000 0.6484 -0.6156 -0.4479 4 C(13) Bbb 0.0000 0.000 0.000 0.000 0.2101 -0.4208 0.8825 Bcc 0.0000 0.000 0.000 0.000 0.7317 0.6663 0.1435 Baa 0.0000 0.000 0.000 0.000 -0.6782 0.7348 -0.0105 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.2803 0.2718 0.9206 Bcc 0.0000 0.000 0.000 0.000 0.6793 0.6215 -0.3903 Baa 0.0000 0.000 0.000 0.000 0.6353 -0.6005 -0.4857 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0906 -0.5666 0.8190 Bcc 0.0000 0.000 0.000 0.000 0.7670 0.5643 0.3055 Baa 0.0000 0.000 0.000 0.000 0.9452 0.2525 0.2071 7 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0934 0.8169 -0.5692 Bcc 0.0000 0.000 0.000 0.000 -0.3129 0.5187 0.7957 Baa 0.0000 0.000 0.000 0.000 0.9609 0.1750 0.2147 8 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.2675 0.3856 0.8830 Bcc 0.0000 0.000 0.000 0.000 -0.0717 0.9059 -0.4173 Baa 0.0000 0.000 0.000 0.000 0.5202 0.7877 -0.3301 9 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.3985 0.5657 0.7219 Bcc 0.0000 0.000 0.000 0.000 0.7554 -0.2440 0.6082 --------------------------------------------------------------------------------- Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -462.7987 -4.5589 -0.0005 0.0004 0.0008 21.8740 Low frequencies --- 28.1808 426.8332 570.5716 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 13.4377947 2.9484774 6.3601032 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 -- -462.7983 426.8322 570.5715 Red. masses -- 1.1811 1.3783 1.3847 Frc consts -- 0.1490 0.1479 0.2656 IR Inten -- 14.1999 11.2587 12.0828 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.02 0.07 0.03 0.01 -0.11 -0.02 0.08 2 1 0.12 0.37 -0.26 0.09 0.14 -0.08 -0.05 -0.11 0.02 3 1 0.07 -0.07 0.50 0.32 0.09 -0.30 -0.19 0.02 -0.10 4 6 -0.02 -0.08 -0.06 0.05 -0.11 0.04 0.03 0.05 -0.07 5 1 0.03 0.05 0.20 0.02 -0.25 -0.26 -0.01 0.04 -0.10 6 1 0.15 -0.45 0.02 -0.30 0.49 -0.04 -0.09 0.18 -0.07 7 6 -0.04 0.04 -0.01 -0.10 0.02 0.02 0.08 -0.02 0.02 8 1 -0.03 -0.07 -0.20 -0.24 -0.13 -0.25 0.46 -0.34 -0.53 9 1 -0.16 0.30 0.28 -0.08 0.34 0.12 -0.16 0.15 0.43 4 5 6 A A A Frequencies -- 612.8256 657.9962 726.0976 Red. masses -- 1.1698 1.3241 1.5732 Frc consts -- 0.2588 0.3378 0.4887 IR Inten -- 37.9987 77.4703 114.3320 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.05 0.13 0.03 -0.05 -0.01 0.00 -0.07 2 1 -0.08 -0.09 0.20 -0.25 -0.37 0.68 0.04 -0.04 -0.10 3 1 0.11 0.12 -0.40 -0.04 -0.03 0.14 -0.29 -0.11 0.44 4 6 0.03 -0.02 -0.10 -0.07 0.00 -0.03 0.00 0.04 0.11 5 1 0.10 0.11 0.17 -0.20 -0.07 -0.14 -0.05 -0.07 -0.11 6 1 -0.35 -0.28 0.02 0.32 -0.02 -0.10 -0.23 0.31 0.06 7 6 0.01 -0.01 -0.02 -0.03 0.00 0.02 0.09 -0.09 -0.13 8 1 -0.05 0.26 0.45 -0.05 -0.08 -0.12 -0.22 0.15 0.27 9 1 -0.24 0.10 0.39 -0.12 0.16 0.21 -0.15 0.37 0.42 7 8 9 A A A Frequencies -- 828.5289 961.9280 1001.2674 Red. masses -- 1.2227 1.4995 1.3844 Frc consts -- 0.4945 0.8175 0.8177 IR Inten -- 62.7943 6.4138 12.6291 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.08 0.07 -0.09 0.00 0.12 0.03 0.08 2 1 0.07 0.09 -0.15 0.07 0.13 -0.10 0.59 -0.41 -0.34 3 1 0.12 0.10 -0.37 0.39 -0.09 -0.07 -0.51 0.09 -0.11 4 6 -0.05 0.01 0.01 -0.06 0.08 0.08 0.00 0.05 -0.04 5 1 -0.12 -0.11 -0.22 0.25 0.03 -0.06 -0.15 0.07 0.01 6 1 0.72 -0.05 -0.09 0.22 0.13 0.01 0.00 -0.01 -0.01 7 6 0.06 -0.04 -0.04 -0.09 0.02 -0.09 -0.09 -0.04 0.00 8 1 -0.25 0.07 0.12 0.44 0.08 0.05 -0.10 -0.06 -0.01 9 1 0.07 0.28 0.08 -0.46 -0.36 0.29 -0.11 -0.10 -0.01 10 11 12 A A A Frequencies -- 1137.5753 1184.1144 1288.8878 Red. masses -- 1.6838 1.4408 1.2266 Frc consts -- 1.2838 1.1903 1.2005 IR Inten -- 28.8305 33.0923 19.8577 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.15 -0.01 -0.02 -0.01 -0.01 -0.01 0.02 -0.02 2 1 -0.04 -0.14 0.10 -0.13 0.09 0.09 -0.04 0.00 0.03 3 1 -0.45 0.15 0.06 0.09 -0.03 0.08 0.02 0.01 0.02 4 6 0.07 -0.16 0.03 0.08 0.09 -0.06 0.04 0.11 0.02 5 1 0.60 -0.17 -0.05 0.40 0.37 0.44 0.44 -0.20 -0.59 6 1 0.37 0.12 -0.07 0.25 0.34 -0.15 -0.13 -0.52 0.17 7 6 -0.04 0.02 -0.04 -0.07 -0.12 0.03 -0.03 -0.05 0.04 8 1 0.21 0.09 0.10 -0.43 -0.17 -0.05 -0.22 -0.14 -0.10 9 1 -0.17 -0.22 0.05 -0.02 0.04 0.01 -0.01 -0.01 0.01 13 14 15 A A A Frequencies -- 1341.8271 1450.0019 1477.2895 Red. masses -- 1.5053 1.1767 1.4534 Frc consts -- 1.5968 1.4577 1.8688 IR Inten -- 3.6687 4.8811 5.1251 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 0.10 -0.06 0.00 0.02 -0.01 0.00 2 1 -0.20 0.24 0.08 -0.25 0.64 0.10 0.05 0.01 -0.04 3 1 -0.13 0.02 -0.01 -0.62 0.04 -0.29 -0.04 0.01 -0.06 4 6 0.20 0.01 0.02 -0.04 0.01 0.01 -0.10 -0.03 0.00 5 1 -0.67 -0.06 -0.07 0.12 0.00 -0.01 0.20 0.00 0.06 6 1 0.15 -0.12 0.05 -0.03 0.02 0.00 -0.08 0.07 -0.02 7 6 -0.05 0.02 -0.04 0.00 -0.01 0.01 0.14 0.09 0.01 8 1 -0.24 -0.01 -0.05 0.07 -0.01 0.01 -0.63 -0.07 -0.29 9 1 -0.32 -0.40 0.14 0.06 0.09 -0.04 -0.20 -0.56 0.22 16 17 18 A A A Frequencies -- 2815.9991 3037.6698 3095.2647 Red. masses -- 1.0662 1.0857 1.0521 Frc consts -- 4.9815 5.9024 5.9388 IR Inten -- 8.6421 21.3323 6.8523 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 0.05 -0.04 0.02 2 1 -0.03 -0.01 0.00 0.02 0.00 0.01 -0.57 -0.23 -0.41 3 1 0.01 -0.01 0.00 0.00 -0.04 0.00 0.03 0.65 0.16 4 6 -0.01 -0.02 -0.07 0.00 -0.07 0.04 0.00 0.00 0.00 5 1 0.00 0.10 -0.06 -0.04 0.88 -0.45 0.01 0.03 -0.02 6 1 0.14 0.21 0.96 -0.01 -0.04 -0.09 0.00 0.00 -0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.02 9 1 -0.01 0.00 0.00 0.03 -0.01 0.02 -0.02 0.01 -0.01 19 20 21 A A A Frequencies -- 3140.3016 3203.3620 3248.6713 Red. masses -- 1.0531 1.1159 1.1178 Frc consts -- 6.1188 6.7467 6.9504 IR Inten -- 2.2274 22.6873 10.0902 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.08 -0.05 0.00 0.00 0.00 2 1 0.04 0.01 0.02 0.51 0.19 0.38 0.00 0.00 0.00 3 1 0.00 -0.01 0.00 0.02 0.72 0.16 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 -0.03 0.02 6 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 7 6 0.05 0.04 0.00 0.00 0.00 0.00 -0.04 0.06 -0.06 8 1 0.00 -0.60 0.35 0.00 0.01 -0.01 -0.02 -0.62 0.35 9 1 -0.56 0.18 -0.40 0.01 0.00 0.01 0.55 -0.16 0.39 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 42.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 46.70115 188.61937 216.02791 X 0.99963 0.00191 0.02722 Y -0.00146 0.99986 -0.01640 Z -0.02725 0.01636 0.99949 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.85464 0.45920 0.40094 Rotational constants (GHZ): 38.64447 9.56816 8.35420 1 imaginary frequencies ignored. Zero-point vibrational energy 192640.7 (Joules/Mol) 46.04223 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 614.12 820.92 881.72 946.71 1044.69 (Kelvin) 1192.07 1384.00 1440.60 1636.72 1703.67 1854.42 1930.59 2086.23 2125.49 4051.59 4370.52 4453.39 4518.19 4608.92 4674.11 Zero-point correction= 0.073373 (Hartree/Particle) Thermal correction to Energy= 0.077275 Thermal correction to Enthalpy= 0.078219 Thermal correction to Gibbs Free Energy= 0.048615 Sum of electronic and zero-point Energies= -117.697912 Sum of electronic and thermal Energies= -117.694010 Sum of electronic and thermal Enthalpies= -117.693066 Sum of electronic and thermal Free Energies= -117.722669 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 48.491 13.485 62.306 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.136 Rotational 0.889 2.981 22.169 Vibrational 46.713 7.523 3.001 Vibration 1 0.788 1.412 0.869 Vibration 2 0.927 1.095 0.503 Vibration 3 0.972 1.005 0.428 Q Log10(Q) Ln(Q) Total Bot 0.435001D-22 -22.361509 -51.489278 Total V=0 0.244143D+12 11.387644 26.221020 Vib (Bot) 0.259941D-33 -33.585124 -77.332607 Vib (Bot) 1 0.409220D+00 -0.388043 -0.893501 Vib (Bot) 2 0.269587D+00 -0.569301 -1.310865 Vib (Bot) 3 0.240438D+00 -0.618996 -1.425291 Vib (V=0) 0.145891D+01 0.164029 0.377691 Vib (V=0) 1 0.114611D+01 0.059227 0.136376 Vib (V=0) 2 0.106805D+01 0.028590 0.065831 Vib (V=0) 3 0.105481D+01 0.023173 0.053358 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107166D+08 7.030057 16.187304 Rotational 0.156156D+05 4.193558 9.656025 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000612 -0.000001008 0.000000877 2 1 0.000000176 -0.000003914 0.000000784 3 1 -0.000001689 -0.000001029 -0.000002066 4 6 -0.000000104 -0.000000238 -0.000000278 5 1 0.000002638 0.000001038 0.000002893 6 1 0.000001474 -0.000002265 0.000002261 7 6 -0.000000109 0.000001896 -0.000000997 8 1 -0.000001871 0.000000919 -0.000002921 9 1 0.000000097 0.000004600 -0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004600 RMS 0.000001868 1\1\GINC-CX1-2-2-1\Freq\UB3LYP\CC-pVDZ\C3H6\ALASORO\03-Mar-2009\0\\# o pt=(calcall,ts) ub3lyp/cc-pvdz geom=connectivity\\opt TS Berny singule t DFT 6-31G* calcall defaulspin\\0,1\C,1.2664108106,-0.2319935913,-0.1 39998229\H,2.1061594048,0.0761778294,0.4953832517\H,1.2228350929,-1.30 18494328,-0.3796178907\C,-0.0212812697,0.5091349351,-0.0022020682\H,-0 .061791772,1.5028610586,-0.4819887471\H,0.1467312987,0.7050322216,1.10 10364152\C,-1.2488487212,-0.2381734992,0.0319166246\H,-1.2645659715,-1 .1972197905,0.555493687\H,-2.1132758725,0.023083269,-0.5836880436\\Ver sion=EM64L-G03RevE.01\State=1-A\HF=-117.7712847\S2=0.\S2-1=0.\S2A=0.\R MSD=3.690e-09\RMSF=1.868e-06\ZeroPoint=0.073373\Thermal=0.0772748\Dipo le=-0.0809155,0.1632486,0.2688373\DipoleDeriv=-0.3544954,-0.1237334,0. 143746,0.1381095,0.0728946,0.204743,0.5249033,0.2243265,-0.242843,0.05 46017,0.0017125,-0.062782,0.0530647,0.0429562,-0.0848399,-0.2784531,-0 .0799088,0.0424593,0.0343169,-0.0328562,-0.0297311,0.0263594,-0.106530 1,-0.0748269,-0.1008358,-0.0255788,0.1399677,0.184429,0.0414537,-0.125 7976,-0.12316,-0.0431487,-0.1337022,-0.1611115,-0.2582067,-0.0399486,0 .1488091,0.0244322,-0.01662,0.0246268,-0.0946714,0.0770119,0.070099,0. 118423,0.093497,0.3119244,-0.0073288,-0.0397567,0.037967,0.1422058,-0. 0186331,0.0050974,0.0412784,0.0329444,-0.4433879,0.0912919,0.2693301,- 0.0728713,-0.0355083,-0.1391853,0.157256,-0.1545447,-0.171589,0.030791 2,0.0245471,-0.0514328,-0.0376678,-0.0572437,0.092696,-0.0477887,0.047 7658,0.0621896,0.0330109,-0.019519,-0.0869558,-0.0464285,0.0790456,0.0 767366,-0.1691667,0.0864454,0.0833226\Polar=76.1027376,1.0877965,32.79 63297,-1.7929914,-0.2520398,26.1161857\PG=C01 [X(C3H6)]\NImag=1\\0.471 47698,-0.02247425,0.52117880,0.15461464,0.13592506,0.19795030,-0.20467 026,-0.06415471,-0.12596175,0.22273385,-0.05274453,-0.07555328,-0.0591 0593,0.06050433,0.06811813,-0.15183245,-0.05774405,-0.12237400,0.14028 321,0.06428930,0.12441115,-0.04601162,-0.01631828,-0.01109855,0.002441 09,-0.01982381,-0.00322319,0.04750909,-0.00416188,-0.31794114,-0.08091 844,0.00193707,-0.00408632,0.00383507,0.00839614,0.33227117,-0.0221133 9,-0.06047318,-0.04125268,-0.00273351,-0.01716555,-0.00082057,0.012314 25,0.07721672,0.03271064,-0.16206516,0.08924958,-0.01523707,-0.0157438 3,0.00911536,0.01685065,-0.00495823,-0.00882941,0.01680764,0.46472725, 0.05846245,-0.11194470,0.01082784,-0.00028089,0.01247399,-0.01228237,0 .02259707,-0.01143279,0.00373992,0.05112166,0.54278923,0.00226163,-0.0 0288444,-0.01628985,-0.00541549,0.01501647,-0.01381606,-0.00282595,0.0 0127272,0.01372211,0.03567553,-0.09947038,0.38057556,0.00153987,0.0195 6776,-0.00896366,-0.00212657,-0.00057206,0.00033324,-0.00290758,0.0024 6616,-0.00011259,-0.05083073,0.01594700,-0.00587276,0.05381786,0.00984 099,-0.01382580,0.00097214,0.00042104,-0.00094072,0.00049021,0.0016897 6,-0.00154703,0.00213059,-0.00101856,-0.24403399,0.10802646,-0.0103127 6,0.26918389,0.00108723,-0.00901152,0.00332968,-0.00038256,0.00024966, 0.00024174,0.00154750,-0.00188585,-0.00047173,-0.00619607,0.10526758,- 0.08552544,0.00093368,-0.11556249,0.09258835,-0.01669469,0.01157360,0. 00900710,-0.00250864,-0.00026963,0.00247561,0.00024462,0.00111605,-0.0 0313838,0.01332989,-0.01429559,-0.03010951,-0.00021183,0.00060349,0.00 203571,0.03051248,0.00652429,-0.00691565,-0.00363517,0.00030394,0.0017 9820,-0.00132468,-0.00046961,-0.00112033,0.00421487,-0.02557709,-0.034 10806,-0.06119527,0.00073054,0.00339044,0.02301836,0.01492248,0.035088 53,0.00105356,-0.00715789,-0.02333786,-0.00238285,-0.00030791,0.004461 88,0.00148108,-0.00051084,0.00086184,-0.02788787,-0.03310698,-0.232213 46,-0.00077039,-0.00261986,-0.01056958,0.03405361,0.05075342,0.2682460 8,-0.04625257,-0.01346536,0.00098515,0.00075159,0.00311835,-0.00526070 ,0.00412266,-0.00150662,-0.00183892,-0.23298850,-0.11795812,0.00606173 ,0.00339034,0.00034162,0.00113619,-0.02111568,0.00546845,-0.00486669,0 .56742146,0.00531277,0.00567092,-0.00189808,0.00255618,-0.00145389,0.0 0093907,0.00347431,0.00271273,-0.00870883,-0.10853277,-0.15186378,0.03 732732,-0.02433661,-0.01143208,-0.00106283,-0.01344013,0.00054334,-0.0 0567530,0.08655044,0.48671941,0.01818719,-0.00008904,0.00085598,-0.003 09046,-0.00142987,0.00607470,0.00043591,0.00084610,-0.00262370,-0.0289 5770,0.02386593,-0.05282960,0.01683802,0.00852814,-0.00199227,-0.01667 527,-0.01454307,-0.00916619,0.15896702,-0.21130199,0.28678565,0.002863 68,-0.00346618,-0.00040270,0.00011477,-0.00014378,0.00043340,-0.000263 80,0.00046700,0.00034914,-0.00128886,-0.01955928,0.01440355,-0.0034326 5,-0.00230948,-0.00135381,0.00002691,0.00058402,-0.00071459,-0.0472972 4,-0.00491493,-0.01222455,0.04640191,0.00118627,0.00418743,-0.00073111 ,-0.00016229,0.00035898,-0.00043145,-0.00018458,0.00057828,0.00013703, 0.00643237,-0.01674348,0.00756912,-0.00404156,-0.00109837,0.00029931,0 .00124968,-0.00035406,0.00043504,-0.01263714,-0.26342851,0.14033216,0. 01095074,0.27833237,-0.00207972,0.00639925,0.00026815,0.00016381,0.000 18150,-0.00108547,0.00056107,-0.00019065,-0.00020340,0.00372224,-0.009 79636,0.00171928,-0.00189247,-0.00087471,0.00389334,0.00234125,-0.0000 4364,0.00208033,-0.01227519,0.13718360,-0.10229763,0.00834074,-0.14669 044,0.09866157,-0.00018623,-0.00051216,-0.00294316,-0.00099200,0.00081 578,-0.00005977,-0.00017623,0.00011549,0.00046576,-0.01018184,0.003965 69,-0.01417872,0.00076130,0.00074389,0.00119213,-0.00358307,-0.0024870 2,0.00003413,-0.22803207,0.05333076,-0.13348015,0.00287528,-0.00279350 ,0.00111827,0.23951486,-0.00194611,-0.00485657,-0.00143632,-0.00112467 ,-0.00071508,0.00222891,0.00063899,0.00056544,-0.00109156,-0.01196114, 0.01486359,-0.00566199,0.00055153,0.00030366,-0.00131222,-0.00145996,0 .00167760,-0.00180968,0.05008839,-0.06746813,0.05379164,0.01839189,-0. 00183264,0.01383145,-0.05317893,0.05746213,-0.00117869,-0.00496419,0.0 0085027,-0.00048040,-0.00172769,0.00290664,0.00080789,0.00033519,-0.00 192251,0.00522266,0.01095482,0.00465747,-0.00049308,-0.00109047,-0.001 49409,0.00000988,0.00275519,-0.00036305,-0.14290858,0.05319705,-0.1248 0694,-0.00883118,-0.00091967,-0.00303618,0.14785150,-0.05854024,0.1232 0839\\0.00000061,0.00000101,-0.00000088,-0.00000018,0.00000391,-0.0000 0078,0.00000169,0.00000103,0.00000207,0.00000010,0.00000024,0.00000028 ,-0.00000264,-0.00000104,-0.00000289,-0.00000147,0.00000226,-0.0000022 6,0.00000011,-0.00000190,0.00000100,0.00000187,-0.00000092,0.00000292, -0.00000010,-0.00000460,0.00000055\\\@ ORIGINALITY CONSISTS NOT IN SAYING WHAT NO ONE HAS EVER SAID BEFORE, BUT IN SAYING WHAT YOU THINK YOUR SELF. -- JAMES F. STEPHEN Job cpu time: 0 days 0 hours 14 minutes 1.9 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 3 16:36:03 2009.