Entering Link 1 = L1.EXE PID= 3166. 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 B.2, 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, 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: 486-Windows-G94RevB.2 3-May-1995 07-Dec-1995 *********************************************** Default route: MaxDisk=209715200 --------------- #UHF/6-31G* MP2 --------------- 1/38=1/1; 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=2/1; 5/5=2,38=4/2; 8/10=1,23=2,27=209715200/1; 9/16=-3,27=209715200/6; 6/7=2,8=2,9=2,10=2,19=1/1; 99/5=1,9=1/99; -------- Hydrogen -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 h ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 H ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 0.000000 0.000000 0.000000 ---------------------------------------------------------- Symmetry turned off: Atomic calculation. Stoichiometry H(2) Framework group KH Deg. of freedom 0 Full point group KH NOp 1 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 2 basis functions 4 primitive gaussians 1 alpha electrons 0 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.417D-01 Projected INDO Guess. of initial guess= 0.7500 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= 418565. SCF Done: E(UHF) = -0.498232909202 A.U. after 4 cycles Convg = 0.4907D-16 -V/T = 1.9772 S**2 = 0.7500 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Range of M.O.s used for correlation: 1 2 NBasis= 2 NAE= 1 NBE= 0 NFC= 0 NFV= 0 NROrb= 2 NOA= 1 NOB= 0 NVA= 1 NVB= 2 *** There is no correlation energy for this system *** Fully in-core method, ICMem= 1000277. JobTyp=2 Pass 1 fully in-core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.49823290920D+00 E(PMP2)= -0.49823290920D+00 ANorm= 0.1000000000D+01 E2 = 0.0000000000D+00 EUMP2 = -0.49823290920158D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -0.49823 Alpha virt. eigenvalues -- 0.91619 Beta virt. eigenvalues -- 0.09502 1.10807 Condensed to atoms (all electrons): 1 1 H 1.000000 Total atomic charges: 1 1 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 1 H 1.000000 Total atomic spin densities: 1 1 H 1.000000 Sum of Mulliken spin densities= 1.00000 Fermi contact analysis (atomic units). 1 1 H 0.297902 Electronic spatial extent (au): = 2.8673 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (Debye-Ang): XX= -1.2855 YY= -1.2855 ZZ= -1.2855 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= -1.3719 YYYY= -1.3719 ZZZZ= -1.3719 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.4573 XXZZ= -0.4573 YYZZ= -0.4573 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-1.008099576262D+00 KE= 5.098666670602D-01 1|1|GINC-UNK|SP|UMP2-FC|6-31G(d)|H1(2)|PCUSER|07-Dec-1995|0||#UHF/6-31 G* MP2||Hydrogen||0,2|H||Version=486-Windows-G94RevB.2|HF=-0.4982329|M P2=-0.4982329|PUHF=-0.4982329|PMP2-0=-0.4982329|S2=0.75|S2-1=0.75|S2A= 0.75|RMSD=4.907e-017|PG=KH||@ ON THE CHOICE OF THE CORRECT LANGUAGE - I SPEAK SPANISH TO GOD, ITALIAN TO WOMEN, FRENCH TO MEN, AND GERMAN TO MY HORSE. -- CHARLES V Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 94