Entering Gaussian System, Link 0=g94 Input=gaussian.com Output=gaussian.log AIX chen06 2 3 000036017500 Initial command: l1.exe g94-15665.inp -scrdir=/localscratch/ Entering Link 1 = /nfs/gaussian/bin/IBM/l1.exe PID= 14389. 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 --------------------------------------------------------------- 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 94, Revision D.3, 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: IBM-RS6000-G94RevD.3 1-May-1996 10-Nov-1996 ********************************************** % NProc=4 This run will use up to 4 processors. % Mem=2000000 ----------- # RHF/3-21G ----------- 1/38=1/1; 2/12=2,17=6,18=5/2; 3/5=5,11=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,32=1,38=4/2; 6/7=2,8=2,9=2,10=2,19=1,28=1/1; 99/5=1,9=1/99; -- N2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N1 N2 N1 r1 Variables: r1 1.1 ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 N 2 2 N 1 1.100000( 1) ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 7 .000000 .000000 .000000 2 7 .000000 .000000 1.100000 ---------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 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 7 .000000 .000000 .550000 2 7 .000000 .000000 -.550000 ---------------------------------------------------------- Rotational constants (GHZ): .0000000 59.6538524 59.6538524 Isotopes: N-14,N-14 Standard basis: 3-21G (6D, 7F) There are 5 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 5 symmetry adapted basis functions of B1U symmetry. There are 2 symmetry adapted basis functions of B2U symmetry. There are 2 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 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 30 primitive gaussians 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.5724410918 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.666D-02 Projected INDO Guess. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (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. Keep R1 integrals in memory in canonical form, NReq= 433387. SCF Done: E(RHF) = -108.300041351 A.U. after 5 cycles Convg = .3343D-04 -V/T = 2.0030 S**2 = .0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -15.61569 -15.61513 -1.50571 -.76253 -.61413 Alpha occ. eigenvalues -- -.61258 -.61258 Alpha virt. eigenvalues -- .17628 .17628 .74503 1.20834 1.28032 Alpha virt. eigenvalues -- 1.28032 1.41740 1.41740 1.46855 1.84972 Alpha virt. eigenvalues -- 2.56007 Condensed to atoms (all electrons): 1 2 1 N 6.563096 .436904 2 N .436904 6.563096 Total atomic charges: 1 1 N .000000 2 N .000000 Sum of Mulliken charges= .00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N .000000 2 N .000000 Sum of Mulliken charges= .00000 Electronic spatial extent (au): = 39.2376 Charge= .0000 electrons Dipole moment (Debye): X= .0000 Y= .0000 Z= .0000 Tot= .0000 Quadrupole moment (Debye-Ang): XX= -10.0578 YY= -10.0578 ZZ= -12.3190 XY= .0000 XZ= .0000 YZ= .0000 Octapole moment (Debye-Ang**2): XXX= .0000 YYY= .0000 ZZZ= .0000 XYY= .0000 XXY= .0000 XXZ= .0000 XZZ= .0000 YZZ= .0000 YYZ= .0000 XYZ= .0000 Hexadecapole moment (Debye-Ang**3): XXXX= -7.4112 YYYY= -7.4112 ZZZZ= -29.5634 XXXY= .0000 XXXZ= .0000 YYYX= .0000 YYYZ= .0000 ZZZX= .0000 ZZZY= .0000 XXYY= -2.4704 XXZZ= -5.7763 YYZZ= -5.7763 XXYZ= .0000 YYXZ= .0000 ZZXY= .0000 N-N= 2.357244109182D+01 E-N=-3.010405406189D+02 KE= 1.079721799655D+02 Symmetry AG KE= 5.310680996351D+01 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE=-1.057692465842D-33 Symmetry B3G KE=-7.214682712869D-34 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 4.851269374895D+01 Symmetry B2U KE= 3.176338126505D+00 Symmetry B3U KE= 3.176338126505D+00 1\1\GINC-CHEN06\SP\RHF\3-21G\N2\MENLOW\10-Nov-1996\0\\# RHF/3-21G\\N2\ \0,1\N\N,1,1.1\\Version=IBM-RS6000-G94RevD.3\State=1-SGG\HF=-108.30004 14\RMSD=3.343e-05\Dipole=0.,0.,0.\PG=D*H [C*(N1.N1)]\\@ I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 0 minutes 4.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 94