Entering Gaussian System, Link 0=/Users/tricia/bin/g03/g03 Initial command: /Users/tricia/bin/g03/l1.exe /Users/tricia/scratch/Gau-337.inp -scrdir=/Users/tricia/scratch/ Entering Link 1 = /Users/tricia/bin/g03/l1.exe PID= 352. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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. 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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 C.02, 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, 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: Mac32-G03RevC.02 12-Jun-2004 8-Sep-2005 ****************************************** %chk=test.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ---------------------------- # hf/3-21g geom=connectivity ---------------------------- 1/38=1,57=2/1; 2/17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,32=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 H 1 B3 3 A2 2 D1 0 H 1 B4 3 A3 2 D2 0 Variables: B1 1.07 B2 1.07 B3 1.07 B4 1.07 A1 109.4712 A2 109.47125 A3 109.47122 D1 -119.99999 D2 120. 3 tetrahedral angles replaced. 3 tetrahedral angles replaced. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 .000000 .000000 .000000 2 1 0 .000000 .000000 1.070000 3 1 0 1.008806 .000000 -.356667 4 1 0 -.504403 -.873651 -.356666 5 1 0 -.504403 .873651 -.356667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C .000000 2 H 1.070000 .000000 3 H 1.070000 1.747303 .000000 4 H 1.070000 1.747303 1.747303 .000000 5 H 1.070000 1.747303 1.747303 1.747303 .000000 Stoichiometry CH4 Framework group TD[O(C),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 .000000 .000000 .000000 2 1 0 .617765 .617765 .617765 3 1 0 -.617765 -.617765 .617765 4 1 0 -.617765 .617765 -.617765 5 1 0 .617765 -.617765 -.617765 --------------------------------------------------------------------- Rotational constants (GHZ): 164.2463708 164.2463708 164.2463708 Standard basis: 3-21G (6D, 7F) There are 5 symmetry adapted basis functions of A symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. There are 4 symmetry adapted basis functions of B3 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 17 basis functions, 27 primitive gaussians, 17 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.6865182181 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 5.66E+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 17 RedAO= T NBF= 5 4 4 4 NBsUse= 17 1.00E-06 NBFU= 5 4 4 4 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83E-01 ExpMax= 1.72E+02 ExpMxC= 1.72E+02 IAcc=1 IRadAn= 1 AccDes= 1.00E-06 HarFok: IExCor= 205 AccDes= 1.00E-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) The electronic state of the initial guess is 1-A1. Warning! Cutoffs for single-point calculations used. Requested convergence on RMS density matrix=1.00E-04 within 128 cycles. Requested convergence on MAX density matrix=1.00E-02. Requested convergence on energy=5.00E-05. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 433467. SCF Done: E(RHF) = -39.9764058466 A.U. after 5 cycles Convg = .8109E-05 -V/T = 2.0003 S**2 = .0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.13826 -.95125 -.54830 -.54830 -.54830 Alpha virt. eigenvalues -- .30001 .35670 .35670 .35670 .91539 Alpha virt. eigenvalues -- .91539 .91539 1.35396 1.37170 1.37170 Alpha virt. eigenvalues -- 1.37170 1.96130 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.313122 .372311 .372311 .372311 .372311 2 H .372311 .505754 -.026219 -.026219 -.026219 3 H .372311 -.026219 .505754 -.026219 -.026219 4 H .372311 -.026219 -.026219 .505754 -.026219 5 H .372311 -.026219 -.026219 -.026219 .505754 Mulliken atomic charges: 1 1 C -.802367 2 H .200592 3 H .200592 4 H .200592 5 H .200592 Sum of Mulliken charges= .00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C .000000 2 H .000000 3 H .000000 4 H .000000 5 H .000000 Sum of Mulliken charges= .00000 Electronic spatial extent (au): = 34.9949 Charge= .0000 electrons Dipole moment (field-independent basis, Debye): X= .0000 Y= .0000 Z= .0000 Tot= .0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.3575 YY= -8.3575 ZZ= -8.3575 XY= .0000 XZ= .0000 YZ= .0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= .0000 YY= .0000 ZZ= .0000 XY= .0000 XZ= .0000 YZ= .0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= .0000 YYY= .0000 ZZZ= .0000 XYY= .0000 XXY= .0000 XXZ= .0000 XZZ= .0000 YZZ= .0000 YYZ= .0000 XYZ= .6836 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.0376 YYYY= -15.0376 ZZZZ= -15.0376 XXXY= .0000 XXXZ= .0000 YYYX= .0000 YYYZ= .0000 ZZZX= .0000 ZZZY= .0000 XXYY= -4.5929 XXZZ= -4.5929 YYZZ= -4.5929 XXYZ= .0000 YYXZ= .0000 ZZXY= .0000 N-N= 1.368651821811E+01 E-N=-1.198200675408E+02 KE= 3.996302597362E+01 Symmetry A KE= 3.424875808700E+01 Symmetry B1 KE= 1.904755962209E+00 Symmetry B2 KE= 1.904755962209E+00 Symmetry B3 KE= 1.904755962209E+00 1\1\GINC-TULIP\SP\RHF\3-21G\C1H4\TRICIA\08-Sep-2005\0\\# HF/3-21G GEOM =CONNECTIVITY\\Title Card Required\\0,1\C\H,1,1.07\H,1,1.07,2,109.4712 2063\H,1,1.07,3,109.47122063,2,-119.99998525,0\H,1,1.07,3,109.47122063 ,2,120.0000006,0\\Version=Mac32-G03RevC.02\State=1-A1\HF=-39.9764058\R MSD=8.109e-06\Dipole=0.,0.,0.\PG=TD [O(C1),4C3(H1)]\\@ IT IS BY LOGIC THAT WE PROVE, BUT BY INTUITION THAT WE DISCOVER. -- J.H.POINCARE (1854-1912) Job cpu time: 0 days 0 hours 0 minutes 1.8 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Sep 8 10:42:26 2005.