Entering Gaussian System, Link 0=g94 Input=run2.com Output=run2.log Initial command: /u/dc/bauschli/g94/l1.exe /u/dd/rmerkle/g94jobs/c4h2/g94-4105.inp -scrdir=/u/dd/rmerkle/g94jobs/c4h2/ Entering Link 1 = /u/dc/bauschli/g94/l1.exe PID= 4106. 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 17-Apr-1997 *************************************** %chk=run2 %mem=80mb ------------------------ #RHF/6-311+G(2d,p) B3LYP ------------------------ 1/38=1/1; 2/12=2,17=6,18=5/2; 3/5=4,6=6,7=112,11=2,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,32=1,38=4,42=-5/2; 6/7=2,8=2,9=2,10=2,19=1,28=1/1; 99/5=1,9=1/99; ----------- 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 ------------------------------------------------------------------------ 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: 6-311+G(2d,p) (5D, 7F) There are 30 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 13 symmetry adapted basis functions of B2G symmetry. There are 13 symmetry adapted basis functions of B3G symmetry. There are 4 symmetry adapted basis functions of AU symmetry. There are 30 symmetry adapted basis functions of B1U symmetry. There are 13 symmetry adapted basis functions of B2U symmetry. There are 13 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. 120 basis functions 176 primitive gaussians 13 alpha electrons 13 beta electrons nuclear repulsion energy 77.0109896664 Hartrees. One-electron integrals computed using PRISM. There are 2 eigenvalues of the overlap less than 1.0D-05 The smallest eigenvalue of the overlap matrix is 4.460D-08 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) (SGG) (PIG) (PIG) (SGG) (SGG) (PIG) (PIG) (SGG) (SGG) (PIG) (PIG) (DLTG) (DLTG) (SGG) (PIG) (PIG) (DLTG) (DLTG) (SGG) (PIG) (PIG) (SGG) (SGG) (PIG) (PIG) (SGG) (SGG) (PIG) (PIG) (SGG) (SGG) (PIG) (PIG) (SGG) (SGG) (PIG) (PIG) (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGU) (SGU) (PIU) (PIU) (SGU) (SGU) (PIU) (PIU) (SGU) (SGU) (PIU) (PIU) (SGU) (SGU) (PIU) (PIU) (DLTU) (DLTU) (SGU) (DLTU) (DLTU) (SGU) (PIU) (PIU) (SGU) (SGU) (PIU) (PIU) (SGU) (SGU) (PIU) (PIU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) (DLTU) (DLTU) (DLTU) (DLTU) (SGU) Warning! Cutoffs for single-point calculations used. Requested convergence on RMS density matrix=1.00D-04 within 64 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. Convergence on energy, delta-E=3.37D-05 SCF Done: E(RB+HF-LYP) = -153.533874665 A.U. after 5 cycles Convg = 0.6951D-01 -V/T = 2.0049 S**2 = 0.0000 ********************************************************************** 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) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (PIU) (PIU) (SGG) (SGG) (SGU) (PIG) (PIG) (PIG) (PIG) (SGU) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIU) (PIU) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGU) (DLTG) (DLTG) (SGG) (SGG) (SGU) (SGU) (PIG) (PIG) (DLTU) (DLTU) (SGG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -10.20870 -10.20809 -10.19917 -10.19915 -0.81300 Alpha occ. eigenvalues -- -0.75649 -0.64236 -0.54816 -0.52628 -0.36572 Alpha occ. eigenvalues -- -0.36572 -0.27417 -0.27417 Alpha virt. eigenvalues -- -0.04375 -0.04375 0.01162 0.01605 0.03959 Alpha virt. eigenvalues -- 0.06057 0.06057 0.06287 0.06287 0.08185 Alpha virt. eigenvalues -- 0.14051 0.14051 0.14813 0.15579 0.15710 Alpha virt. eigenvalues -- 0.16196 0.16196 0.19655 0.19655 0.21875 Alpha virt. eigenvalues -- 0.28482 0.30294 0.37517 0.38275 0.50375 Alpha virt. eigenvalues -- 0.50375 0.51890 0.51913 0.51913 0.53533 Alpha virt. eigenvalues -- 0.53533 0.59136 0.59136 0.61481 0.61481 Alpha virt. eigenvalues -- 0.65546 0.69730 0.69730 0.70862 0.75958 Alpha virt. eigenvalues -- 0.75958 0.77407 0.79939 0.79939 0.83637 Alpha virt. eigenvalues -- 0.90025 0.96455 0.98777 1.02715 1.02715 Alpha virt. eigenvalues -- 1.07138 1.07138 1.13134 1.26186 1.26186 Alpha virt. eigenvalues -- 1.30436 1.58358 1.63172 1.63172 1.69332 Alpha virt. eigenvalues -- 1.91206 2.01417 2.01417 2.16715 2.16715 Alpha virt. eigenvalues -- 2.29534 2.53312 2.70495 2.70495 2.70811 Alpha virt. eigenvalues -- 2.89904 2.89904 2.91420 2.91420 2.95649 Alpha virt. eigenvalues -- 3.03677 3.11059 3.11059 3.15146 3.15156 Alpha virt. eigenvalues -- 3.19903 3.19913 3.21629 3.21629 3.28702 Alpha virt. eigenvalues -- 3.33231 3.33242 3.34927 3.43332 3.43344 Alpha virt. eigenvalues -- 3.56438 3.57027 3.57027 3.63692 3.75363 Alpha virt. eigenvalues -- 3.75363 3.78270 3.85430 3.95731 3.95731 Alpha virt. eigenvalues -- 4.19392 4.41550 5.12665 23.53007 23.65190 Alpha virt. eigenvalues -- 24.62977 24.85707 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 11.058676 -0.736001 -4.061582 0.204623 0.007185 0.719983 2 C -0.736001 11.515142 -1.405713 -4.061582 -0.076500 -0.269505 3 C -4.061582 -1.405713 11.515142 -0.736001 -0.269505 -0.076500 4 C 0.204623 -4.061582 -0.736001 11.058676 0.719983 0.007185 5 H 0.007185 -0.076500 -0.269505 0.719983 0.460112 -0.000001 6 H 0.719983 -0.269505 -0.076500 0.007185 -0.000001 0.460112 Total atomic charges: 1 1 C -1.192885 2 C 1.034158 3 C 1.034158 4 C -1.192885 5 H 0.158726 6 H 0.158726 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -1.034158 2 C 1.034158 3 C 1.034158 4 C -1.034158 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 282.9424 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (Debye-Ang): XX= -24.9109 YY= -24.9109 ZZ= -12.0774 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= -30.3890 YYYY= -30.3890 ZZZZ= -210.7081 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.1297 XXZZ= -70.7302 YYZZ= -70.7302 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.701098966638D+01 E-N=-5.101005665055D+02 KE= 1.527825229753D+02 Symmetry AG KE= 7.351128875870D+01 Symmetry B1G KE= 8.905442216881D-30 Symmetry B2G KE= 2.388025793169D+00 Symmetry B3G KE= 2.388025793169D+00 Symmetry AU KE= 3.388722426694D-30 Symmetry B1U KE= 7.014929632473D+01 Symmetry B2U KE= 2.172943152765D+00 Symmetry B3U KE= 2.172943152765D+00 1\1\GINC-DAVINCI-07\SP\RB3LYP\6-311+G(2d,p)\C4H2\RMERKLE\17-Apr-1997\0 \\#RHF/6-311+G(2D,P) B3LYP\\H-C#C-C#C-H\\0,1\C\C,1,1.212249\X,2,2.,1,9 0.\C,2,1.368737,3,90.,1,180.,0\C,2,2.580986,3,90.,1,180.,0\H,2,3.64737 ,3,90.,1,180.,0\H,2,2.278632,3,90.,1,0.,0\\Version=SGI-G94RevD.1\State =1-SGG\HF=-153.5338747\RMSD=6.951e-02\Dipole=0.,0.,0.\PG=D*H [C*(H1C1C 1.C1C1H1)]\\@ THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS. -- ZIGGY Job cpu time: 0 days 0 hours 1 minutes 40.3 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94