Entering Gaussian System, Link 0=g94 Input=run3freq.com Output=run3freq.log Initial command: /u/dc/bauschli/g94/l1.exe /u/dd/rmerkle/g94jobs/c4h2/g94-14597.inp -scrdir=/u/dd/rmerkle/g94jobs/c4h2/ Entering Link 1 = /u/dc/bauschli/g94/l1.exe PID= 14600. Copyright (c) 1988,1990,1992,1993,1995 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian 94(TM) system of programs. It is based on the 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 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA Cite this work as: Gaussian 94, Revision D.1, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995. *************************************** Gaussian 94: SGI-G94RevD.1 1-Feb-1996 22-Apr-1997 *************************************** %chk=run3freq %mem=500mb ---------------------- #RHF/6-31G* B3LYP FREQ ---------------------- 1/10=4,30=1,38=1/1,3; 2/12=2,17=6,18=5/2; 3/5=1,6=6,7=1,11=2,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=4,42=-5/2; 8/6=4,11=11,23=2/1; 11/6=1,8=1,9=11,15=111,16=11/1,2,10; 10/6=1/2; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 99//99; ----------- H-C#C-C#C-H ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 R2 X 2 2. 1 90. C 2 R4 3 90. 1 180. 0 C 2 R5 3 90. 1 180. 0 H 2 R6 3 90. 1 180. 0 H 2 R7 3 90. 1 0. 0 Variables: R2 1.21225 R4 1.36874 R5 2.58099 R6 3.64737 R7 2.27863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R2 1.2122 calculate D2E/DX2 analytically ! ! R4 1.3687 calculate D2E/DX2 analytically ! ! R5 2.581 calculate D2E/DX2 analytically ! ! R6 3.6474 calculate D2E/DX2 analytically ! ! R7 2.2786 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.212249( 1) 3 X 2 2.000000( 2) 1 90.000( 7) 4 3 C 2 1.368737( 3) 3 90.000( 8) 1 180.000( 12) 0 5 4 C 2 2.580986( 4) 3 90.000( 9) 1 180.000( 13) 0 6 5 H 2 3.647370( 5) 3 90.000( 10) 1 180.000( 14) 0 7 6 H 2 2.278632( 6) 3 90.000( 11) 1 0.000( 15) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 6 0.000000 0.000000 1.212249 3 -1 2.000000 0.000000 1.212249 4 6 0.000000 0.000000 2.580986 5 6 0.000000 0.000000 3.793235 6 1 0.000000 0.000000 4.859619 7 1 0.000000 0.000000 -1.066383 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.212249 0.000000 3 X 2.338706 2.000000 0.000000 4 C 2.580986 1.368737 2.423518 0.000000 5 C 3.793235 2.580986 3.265194 1.212249 0.000000 6 H 4.859619 3.647370 4.159725 2.278633 1.066384 7 H 1.066383 2.278632 3.031858 3.647369 4.859618 6 7 6 H 0.000000 7 H 5.926002 0.000000 Interatomic angles: C1-C2-X3= 90. C1-C2-C4=180. X3-C2-C4= 90. C1-C2-C5=180. X3-C2-C5= 90. C4-C2-C5= 0. C1-C2-H6=180. X3-C2-H6= 90. C4-C2-H6= 0. C5-C2-H6= 0. C1-C2-H7= 0. X3-C2-H7= 90. C4-C2-H7=180. C5-C2-H7=180. H6-C2-H7=180. Stoichiometry C4H2 Framework group D*H[C*(HCC.CCH)] Deg. of freedom 3 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 -1.896618 2 6 0.000000 0.000000 -0.684369 3 6 0.000000 0.000000 0.684369 4 6 0.000000 0.000000 1.896618 5 1 0.000000 0.000000 2.963001 6 1 0.000000 0.000000 -2.963001 ---------------------------------------------------------- Rotational constants (GHZ): 0.0000000 4.3843605 4.3843605 Isotopes: C-12,C-12,C-12,C-12,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 6 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 18 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 64 basis functions 120 primitive gaussians 13 alpha electrons 13 beta electrons nuclear repulsion energy 77.0109896664 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.876D-05 Projected INDO Guess. Initial guess orbital symmetries: Occupied (SGG) (SGG) (SGU) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) Virtual (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (SGG) (SGG) (PIG) (PIG) (SGG) (?A) (?A) (SGG) (?A) (PIG) (PIG) (SGG) (PIG) (PIG) (SGG) (SGG) (PIU) (PIU) (SGU) (DLTG) (?B) (DLTG) (?B) (PIU) (PIU) (SGU) (?B) (PIU) (PIU) (?B) (?B) (?B) (SGU) (PIU) (PIU) (SGU) (SGU) (DLTU) (DLTU) Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 and R2 integrals in memory in canonical form, NReq= 4778217. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -153.481642424 A.U. after 12 cycles Convg = 0.3334D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 64 NOA= 13 NOB= 13 NVA= 51 NVB= 51 **** Warning!!: The largest alpha MO coeffient is 0.48155232D+02 G2DrvN: can do 6 atoms at a time, so will make 1 passes doing MaxLOS=2. FoFDir used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4760235. There are 12 degrees of freedom in the 1st order CPHF. 12 vectors were produced by pass 0. AX will form 12 AO Fock derivatives at one time. 12 vectors were produced by pass 1. 12 vectors were produced by pass 2. 12 vectors were produced by pass 3. 12 vectors were produced by pass 4. 12 vectors were produced by pass 5. 5 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 5.47D-16 Conv= 1.00D-12. Inverted reduced A of dimension 78 with in-core refinement. Full mass-weighted force constant matrix: Low frequencies --- -5.2914 -5.2914 0.0007 0.0007 0.0009 271.6046 Low frequencies --- 271.6046 588.8570 588.8570 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), Raman depolarization ratios, reduced masses (AMU), force constants (mDyne/A) and normal coordinates: 1 2 3 PIU PIU PIU Frequencies -- 271.6046 271.6046 588.8570 Red. masses -- 3.6261 3.6261 1.3103 Frc consts -- 0.1576 0.1576 0.2677 IR Inten -- 4.8327 4.8327 95.6679 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 0.00 0.00 0.00 -0.22 0.00 0.00 0.11 0.00 2 6 0.27 0.00 0.00 0.00 0.27 0.00 0.00 -0.05 0.00 3 6 0.27 0.00 0.00 0.00 0.27 0.00 0.00 -0.05 0.00 4 6 -0.22 0.00 0.00 0.00 -0.22 0.00 0.00 0.11 0.00 5 1 -0.62 0.00 0.00 0.00 -0.62 0.00 0.00 -0.70 0.00 6 1 -0.62 0.00 0.00 0.00 -0.62 0.00 0.00 -0.70 0.00 4 5 6 PIU PIG PIG Frequencies -- 588.8570 608.4918 608.4918 Red. masses -- 1.3103 1.2068 1.2068 Frc consts -- 0.2677 0.2633 0.2633 IR Inten -- 95.6679 0.0000 0.0000 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 0.00 0.00 0.07 0.00 0.07 0.00 0.00 2 6 -0.05 0.00 0.00 0.00 0.07 0.00 0.07 0.00 0.00 3 6 -0.05 0.00 0.00 0.00 -0.07 0.00 -0.07 0.00 0.00 4 6 0.11 0.00 0.00 0.00 -0.07 0.00 -0.07 0.00 0.00 5 1 -0.70 0.00 0.00 0.00 0.70 0.00 0.70 0.00 0.00 6 1 -0.70 0.00 0.00 0.00 -0.70 0.00 -0.70 0.00 0.00 7 8 9 PIG PIG SGG Frequencies -- 719.6329 719.6329 924.9137 Red. masses -- 9.3138 9.3138 6.9912 Frc consts -- 2.8419 2.8419 3.5238 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.00 0.00 0.00 0.25 0.00 0.00 0.00 0.44 2 6 -0.56 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 0.28 3 6 0.56 0.00 0.00 0.00 0.56 0.00 0.00 0.00 -0.28 4 6 -0.25 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 -0.44 5 1 0.35 0.00 0.00 0.00 0.35 0.00 0.00 0.00 -0.48 6 1 -0.35 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 0.48 10 11 12 SGU SGG SGG Frequencies -- 2127.7904 2301.5278 3494.4194 Red. masses -- 5.7549 6.7553 1.1523 Frc consts -- 15.3513 21.0827 8.2902 IR Inten -- 0.6164 0.0000 0.0000 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.31 0.00 0.00 0.25 0.00 0.00 0.08 2 6 0.00 0.00 0.35 0.00 0.00 -0.45 0.00 0.00 -0.02 3 6 0.00 0.00 0.35 0.00 0.00 0.45 0.00 0.00 0.02 4 6 0.00 0.00 -0.31 0.00 0.00 -0.25 0.00 0.00 -0.08 5 1 0.00 0.00 -0.53 0.00 0.00 -0.49 0.00 0.00 0.70 6 1 0.00 0.00 -0.53 0.00 0.00 0.49 0.00 0.00 -0.70 13 SGU Frequencies -- 3496.6056 Red. masses -- 1.1558 Frc consts -- 8.3261 IR Inten -- 165.6996 Raman Activ -- 0.0000 Depolar -- 0.0000 Atom AN X Y Z 1 6 0.00 0.00 0.08 2 6 0.00 0.00 -0.02 3 6 0.00 0.00 -0.02 4 6 0.00 0.00 0.08 5 1 0.00 0.00 -0.70 6 1 0.00 0.00 -0.70 ------------------- - 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 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 Molecular mass: 50.01565 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 0.00000 411.63156 411.63156 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 THIS MOLECULE IS A PROLATE SYMMETRIC TOP. ROTATIONAL SYMMETRY NUMBER 2. ROTATIONAL TEMPERATURE (KELVIN) 0.21041 ROTATIONAL CONSTANT (GHZ) 4.384360 Zero-point vibrational energy 100022.4 (Joules/Mol) 23.90592 (Kcal/Mol) WARNING-- EXPLICIT CONSIDERATION OF 6 DEGREES OF FREEDOM AS VIBRATIONS MAY CAUSE SIGNIFICANT ERROR VIBRATIONAL TEMPERATURES: 390.78 390.78 847.23 847.23 875.48 (KELVIN) 875.48 1035.39 1035.39 1330.74 3061.40 3311.37 5027.66 5030.81 Zero-point correction= 0.038096 (Hartree/Particle) Thermal correction to Energy= 0.042273 Thermal correction to Enthalpy= 0.043218 Thermal correction to Gibbs Free Energy= 0.015490 Sum of electronic and zero-point Energies= -153.443546 Sum of electronic and thermal Energies= -153.439369 Sum of electronic and thermal Enthalpies= -153.438425 Sum of electronic and thermal Free Energies= -153.466153 E (Thermal) CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL 26.527 14.620 58.359 ELECTRONIC 0.000 0.000 0.000 TRANSLATIONAL 0.889 2.981 37.653 ROTATIONAL 0.592 1.987 15.030 VIBRATIONAL 25.046 9.652 5.676 VIBRATION 1 0.675 1.726 1.586 VIBRATION 2 0.675 1.726 1.586 VIBRATION 3 0.946 1.056 0.469 VIBRATION 4 0.946 1.056 0.469 VIBRATION 5 0.967 1.014 0.435 VIBRATION 6 0.967 1.014 0.435 Q LOG10(Q) LN(Q) TOTAL BOT 0.750432D-07 -7.124688 -17.337564 TOTAL V=0 0.250246D+11 10.398367 23.010764 VIB (BOT) 0.761840D-17 -17.118136 -39.415965 VIB (BOT) 1 0.710975D+00 -0.148146 -0.341118 VIB (BOT) 2 0.710975D+00 -0.148146 -0.341118 VIB (BOT) 3 0.256479D+00 -0.590948 -1.360708 VIB (BOT) 4 0.256479D+00 -0.590948 -1.360708 VIB (BOT) 5 0.243249D+00 -0.613948 -1.413668 VIB (BOT) 6 0.243249D+00 -0.613948 -1.413668 VIB (V=0) 0.254050D+01 0.404920 0.932362 VIB (V=0) 1 0.136919D+01 0.136463 0.314217 VIB (V=0) 2 0.136919D+01 0.136463 0.314217 VIB (V=0) 3 0.106194D+01 0.026102 0.060102 VIB (V=0) 4 0.106194D+01 0.026102 0.060102 VIB (V=0) 5 0.105603D+01 0.023677 0.054517 VIB (V=0) 6 0.105603D+01 0.023677 0.054517 ELECTRONIC 0.100000D+01 0.000000 0.000000 TRANSLATIONAL 0.139033D+08 7.143119 16.447640 ROTATIONAL 0.708481D+03 2.850328 6.563123 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000005154 2 6 0.000000000 0.000000000 -0.000039938 3 6 0.000000000 0.000000000 0.000039938 4 6 0.000000000 0.000000000 0.000005154 5 1 0.000000000 0.000000000 -0.000007257 6 1 0.000000000 0.000000000 0.000007257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039938 RMS 0.000013639 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000005( 1) X 2 0.000000( 2) 1 0.000000( 7) 3 C 2 0.000040( 3) 3 0.000000( 8) 1 0.000000( 12) 0 4 C 2 0.000005( 4) 3 0.000000( 9) 1 0.000000( 13) 0 5 H 2 -0.000007( 5) 3 0.000000( 10) 1 0.000000( 14) 0 6 H 2 -0.000007( 6) 3 0.000000( 11) 1 0.000000( 15) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000039938 RMS 0.000010812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R2 R4 R5 R6 R7 R2 1.50459 R4 0.06726 1.48734 R5 -0.02318 -1.03742 1.50459 R6 -0.00004 0.00395 -0.42314 0.41840 R7 -0.42314 -0.00085 -0.00004 0.00010 0.41840 Eigenvalues --- 0.12140 0.27278 0.71112 1.64722 2.58080 Angle between quadratic step and forces= 50.95 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R2 2.29082 0.00001 0.00000 -0.00001 -0.00001 2.29081 R4 2.58654 0.00004 0.00000 0.00008 0.00008 2.58661 R5 4.87736 0.00001 0.00000 0.00007 0.00007 4.87743 R6 6.89253 -0.00001 0.00000 0.00005 0.00005 6.89258 R7 4.30599 -0.00001 0.00000 -0.00002 -0.00002 4.30597 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000077 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-1.592178D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R2 1.2122 -DE/DX = 0. ! ! R4 1.3687 -DE/DX = 0. ! ! R5 2.581 -DE/DX = 0. ! ! R6 3.6474 -DE/DX = 0. ! ! R7 2.2786 -DE/DX = 0. ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGG) (SGG) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -10.21511 -10.21451 -10.20810 -10.20808 -0.79850 Alpha occ. eigenvalues -- -0.74143 -0.62852 -0.53748 -0.51233 -0.35030 Alpha occ. eigenvalues -- -0.35030 -0.25809 -0.25809 Alpha virt. eigenvalues -- -0.02064 -0.02064 0.10681 0.11760 0.16410 Alpha virt. eigenvalues -- 0.16410 0.26776 0.41614 0.43043 0.43888 Alpha virt. eigenvalues -- 0.50333 0.50333 0.56013 0.56013 0.66864 Alpha virt. eigenvalues -- 0.66864 0.71654 0.74880 0.78769 0.78769 Alpha virt. eigenvalues -- 0.93000 1.02103 1.11658 1.22153 1.33798 Alpha virt. eigenvalues -- 1.33798 1.46471 1.46471 1.47983 1.57754 Alpha virt. eigenvalues -- 1.57754 1.62552 1.75863 1.75863 1.82490 Alpha virt. eigenvalues -- 1.85146 1.85146 2.01689 2.01689 2.27580 Alpha virt. eigenvalues -- 2.28962 2.28962 2.60373 2.99682 2.99682 Alpha virt. eigenvalues -- 3.10251 3.57590 4.05691 4.19781 4.30668 Alpha virt. eigenvalues -- 5.33816 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.879586 0.692561 -0.882942 -0.065734 0.000015 0.327677 2 C 0.692561 6.240705 -0.820389 -0.882942 0.003918 0.044637 3 C -0.882942 -0.820389 6.240705 0.692561 0.044637 0.003918 4 C -0.065734 -0.882942 0.692561 6.879586 0.327677 0.000015 5 H 0.000015 0.003918 0.044637 0.327677 0.394100 0.000001 6 H 0.327677 0.044637 0.003918 0.000015 0.000001 0.394100 Total atomic charges: 1 1 C -0.951163 2 C 0.721510 3 C 0.721510 4 C -0.951163 5 H 0.229654 6 H 0.229654 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.721510 2 C 0.721510 3 C 0.721510 4 C -0.721510 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 280.6503 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (Debye-Ang): XX= -23.7256 YY= -23.7256 ZZ= -11.3650 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -24.1714 YYYY= -24.1714 ZZZZ= -201.1172 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.0571 XXZZ= -65.7075 YYZZ= -65.7075 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.701098966638D+01 E-N=-5.094131275312D+02 KE= 1.519722904912D+02 Symmetry AG KE= 7.309933756643D+01 Symmetry B1G KE= 1.716104241711D-30 Symmetry B2G KE= 2.364865242742D+00 Symmetry B3G KE= 2.364865242742D+00 Symmetry AU KE= 1.559676199745D-30 Symmetry B1U KE= 6.985126621019D+01 Symmetry B2U KE= 2.145978114558D+00 Symmetry B3U KE= 2.145978114558D+00 Exact polarizability: 13.448 0.000 13.448 0.000 0.000 79.949 Approx polarizability: 17.301 0.000 17.301 0.000 0.000 171.896 1\1\GINC-DAVINCI-08\Freq\RB3LYP\6-31G(d)\C4H2\RMERKLE\22-Apr-1997\1\\# RHF/6-31G* B3LYP FREQ\\H-C#C-C#C-H\\0,1\C\C,1,R2\X,2,2.,1,90.\C,2,R4,3 ,90.,1,180.,0\C,2,R5,3,90.,1,180.,0\H,2,R6,3,90.,1,180.,0\H,2,R7,3,90. ,1,0.,0\\R2=1.212249\R4=1.368737\R5=2.580986\R6=3.64737\R7=2.278632\\V ersion=SGI-G94RevD.1\State=1-SGG\HF=-153.4816424\RMSD=3.334e-09\RMSF=1 .364e-05\Dipole=0.,0.,0.\DipoleDeriv=-0.2548525,0.,0.,0.,-0.2548525,0. ,0.,0.,-0.4040526,0.039535,0.,0.,0.,0.039535,0.,0.,0.,0.1382511,0.0395 35,0.,0.,0.,0.039535,0.,0.,0.,0.1382511,-0.2548525,0.,0.,0.,-0.2548525 ,0.,0.,0.,-0.4040526,0.2153174,0.,0.,0.,0.2153174,0.,0.,0.,0.2658015,0 .2153174,0.,0.,0.,0.2153174,0.,0.,0.,0.2658015\Polar=13.4482913,0.,13. 4482913,0.,0.,79.9493805\PG=D*H [C*(H1C1C1.C1C1H1)]\NImag=0\\0.0481223 3,0.,0.04812233,0.,0.,1.50458965,-0.04868465,0.,0.,0.11453480,0.,-0.04 868465,0.,0.,0.11453480,0.,0.,-1.03741563,0.,0.,1.48734247,0.02088145, 0.,0.,-0.09180738,0.,0.,0.11453480,0.,0.02088145,0.,0.,-0.09180738,0., 0.,0.11453480,0.,0.,-0.06725728,0.,0.,-0.38747179,0.,0.,1.48734247,-0. 00475573,0.,0.,0.02088145,0.,0.,-0.04868465,0.,0.,0.04812233,0.,-0.004 75573,0.,0.,0.02088145,0.,0.,-0.04868465,0.,0.,0.04812233,0.,0.,0.0231 8345,0.,0.,-0.06725728,0.,0.,-1.03741563,0.,0.,1.50458965,0.00111341,0 .,0.,0.00409306,0.,0.,0.00098272,0.,0.,-0.01667680,0.,0.,0.01129446,0. ,0.00111341,0.,0.,0.00409306,0.,0.,0.00098272,0.,0.,-0.01667680,0.,0., 0.01129446,0.,0.,0.00004039,0.,0.,0.00085241,0.,0.,0.00394982,0.,0.,-0 .42314058,0.,0.,0.41840013,-0.01667680,0.,0.,0.00098272,0.,0.,0.004093 06,0.,0.,0.00111341,0.,0.,-0.00080685,0.,0.,0.01129446,0.,-0.01667680, 0.,0.,0.00098272,0.,0.,0.00409306,0.,0.,0.00111341,0.,0.,-0.00080685,0 .,0.,0.01129446,0.,0.,-0.42314058,0.,0.,0.00394982,0.,0.,0.00085241,0. ,0.,0.00004039,0.,0.,-0.00010217,0.,0.,0.41840013\\0.,0.,0.00000515,0. ,0.,0.00003994,0.,0.,-0.00003994,0.,0.,-0.00000515,0.,0.,0.00000726,0. ,0.,-0.00000726\\\@ Everything starts as somebody's daydream. -- Larry Niven Job cpu time: 0 days 0 hours 14 minutes 20.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94