Entering Link 1 = C:\G03W\l1.exe PID= 2756. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, 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. This software contains proprietary and confidential information, including trade secrets, belonging to 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 03, Revision B.05, 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., Pittsburgh PA, 2003. ********************************************** Gaussian 03: x86-Win32-G03RevB.05 8-Nov-2003 29-May-2009 ********************************************** %chk=C:/Ziegler/methane.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. Default route: MaxDisk=2000MB --------------------------------------- # hf geom=connectivity pop=full gfprint --------------------------------------- 1/38=1,57=2/1; 2/17=6,18=5,40=1/2; 3/11=9,16=1,24=100,25=1,30=1/1,2,3; 4//1; 5/5=2,32=1,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------- methane ------- 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 1.113 B2 1.11298 B3 1.113 B4 1.11298 A1 109.46756 A2 109.46947 A3 109.46905 D1 120.00037 D2 -119.99182 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.112997 3 1 0 1.049351 0.000000 -0.370926 4 1 0 -0.524623 0.908767 -0.371055 5 1 0 -0.524563 -0.908833 -0.370925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112997 0.000000 3 H 1.112980 1.817462 0.000000 4 H 1.113000 1.817552 1.817485 0.000000 5 H 1.112982 1.817462 1.817466 1.817600 0.000000 Stoichiometry CH4 Framework group C1[X(CH4)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000010 0.000006 0.000016 2 1 0 -0.383009 -1.044915 -0.014070 3 1 0 0.063553 0.385853 -1.042006 4 1 0 1.011204 0.018314 0.464688 5 1 0 -0.691810 0.640715 0.591290 --------------------------------------------------------------------- Rotational constants (GHZ): 151.8128394 151.7995488 151.7972954 Standard basis: STO-3G (5D, 7F) AO basis set: Atom C1 Shell 1 S 3 bf 1 - 1 0.000019566345 0.000010602242 0.000030548950 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.000019566345 0.000010602242 0.000030548950 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom H2 Shell 3 S 3 bf 6 - 6 -0.723782303897 -1.974603782128 -0.026587702525 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom H3 Shell 4 S 3 bf 7 - 7 0.120097324039 0.729155702147 -1.969105031831 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom H4 Shell 5 S 3 bf 8 - 8 1.910899417670 0.034608400591 0.878132530206 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom H5 Shell 6 S 3 bf 9 - 9 -1.307331835883 1.210776065940 1.117376910447 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 There are 9 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 9 basis functions, 27 primitive gaussians, 9 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.1578700077 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 9 RedAO= T NBF= 9 NBsUse= 9 1.00D-06 NBFU= 9 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Warning! Cutoffs for single-point calculations used. Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 420259. SCF Done: E(RHF) = -39.7239597239 A.U. after 4 cycles Convg = 0.7231D-04 -V/T = 2.0088 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.03248 -0.89685 -0.50885 -0.50882 -0.50882 Alpha virt. eigenvalues -- 0.69298 0.69299 0.69303 0.71666 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -11.03248 -0.89685 -0.50885 -0.50882 -0.50882 1 1 C 1S 0.99206 -0.22040 0.00000 0.00001 0.00000 2 2S 0.03700 0.63608 0.00002 -0.00003 0.00002 3 2PX 0.00000 -0.00001 0.56261 -0.03417 0.07423 4 2PY 0.00000 0.00000 -0.05273 0.24277 0.51138 5 2PZ 0.00000 -0.00002 -0.06243 -0.51295 0.23708 6 2 H 1S -0.00665 0.18135 -0.13265 -0.19412 -0.47086 7 3 H 1S -0.00665 0.18136 0.06693 0.52067 -0.03743 8 4 H 1S -0.00665 0.18135 0.44823 -0.22331 0.16186 9 5 H 1S -0.00665 0.18136 -0.38250 -0.10326 0.34642 6 7 8 9 (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.69298 0.69299 0.69303 0.71666 1 1 C 1S -0.00014 -0.00027 -0.00015 -0.24946 2 2S 0.00086 0.00166 0.00095 1.55738 3 2PX 0.18723 0.11946 1.06328 -0.00092 4 2PY 0.95756 -0.50021 -0.11243 0.00007 5 2PZ 0.47727 0.95671 -0.19154 -0.00122 6 2 H 1S 0.92051 -0.39626 0.24456 -0.64862 7 3 H 1S 0.09859 1.00838 -0.19139 -0.64941 8 4 H 1S -0.36620 -0.47541 -0.84021 -0.64716 9 5 H 1S -0.65433 -0.13946 0.78546 -0.64837 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.06554 2 2S -0.20697 0.81193 3 2PX 0.00000 0.00001 0.64642 4 2PY 0.00000 0.00000 0.00000 0.64645 5 2PZ 0.00000 0.00001 0.00000 0.00000 0.64645 6 2 H 1S -0.09314 0.23021 -0.20591 -0.56183 -0.00756 7 3 H 1S -0.09314 0.23020 0.03417 0.20747 -0.56027 8 4 H 1S -0.09315 0.23025 0.54364 0.00985 0.24987 9 5 H 1S -0.09315 0.23023 -0.37192 0.34450 0.31794 6 7 8 9 6 2 H 1S 0.61984 7 3 H 1S -0.11879 0.61984 8 4 H 1S -0.11878 -0.11879 0.61982 9 5 H 1S -0.11879 -0.11879 -0.11877 0.61982 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.06554 2 2S -0.05140 0.81193 3 2PX 0.00000 0.00000 0.64642 4 2PY 0.00000 0.00000 0.00000 0.64645 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.64645 6 2 H 1S -0.00550 0.10995 0.03254 0.24225 0.00004 7 3 H 1S -0.00550 0.10995 0.00090 0.03303 0.24091 8 4 H 1S -0.00550 0.10997 0.22684 0.00007 0.04791 9 5 H 1S -0.00550 0.10996 0.10618 0.09108 0.07757 6 7 8 9 6 2 H 1S 0.61984 7 3 H 1S -0.01897 0.61984 8 4 H 1S -0.01896 -0.01897 0.61982 9 5 H 1S -0.01897 -0.01897 -0.01896 0.61982 Gross orbital populations: 1 1 1 C 1S 1.99215 2 2S 1.20034 3 2PX 1.01287 4 2PY 1.01289 5 2PZ 1.01289 6 2 H 1S 0.94222 7 3 H 1S 0.94222 8 4 H 1S 0.94221 9 5 H 1S 0.94221 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.713974 0.379287 0.379289 0.379292 0.379293 2 H 0.379287 0.619835 -0.018968 -0.018965 -0.018970 3 H 0.379289 -0.018968 0.619835 -0.018969 -0.018969 4 H 0.379292 -0.018965 -0.018969 0.619817 -0.018962 5 H 0.379293 -0.018970 -0.018969 -0.018962 0.619822 Mulliken atomic charges: 1 1 C -0.231135 2 H 0.057781 3 H 0.057782 4 H 0.057787 5 H 0.057786 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 35.1889 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8433 YY= -7.8436 ZZ= -7.8436 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0002 YY= -0.0001 ZZ= -0.0001 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3773 YYY= -0.4785 ZZZ= -0.4808 XYY= -0.4038 XXY= 0.1013 XXZ= 0.4385 XZZ= 0.0265 YZZ= 0.3771 YYZ= 0.0422 XYZ= -0.1660 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13.5671 YYYY= -13.4873 ZZZZ= -13.5190 XXXY= -0.1221 XXXZ= 0.2592 YYYX= 0.2350 YYYZ= 0.1015 ZZZX= -0.1031 ZZZY= -0.2746 XXYY= -4.5898 XXZZ= -4.5581 YYZZ= -4.6370 XXYZ= 0.1731 YYXZ= -0.1560 ZZXY= -0.1129 N-N= 1.315787000769D+01 E-N=-1.182294007879D+02 KE= 3.937748197658D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -11.03248 15.63479 2 (A)--O -0.89685 1.17988 3 (A)--O -0.50885 0.95801 4 (A)--O -0.50882 0.95804 5 (A)--O -0.50882 0.95803 6 (A)--V 0.69298 2.09281 7 (A)--V 0.69299 2.09281 8 (A)--V 0.69303 2.09290 9 (A)--V 0.71666 2.62712 Total kinetic energy from orbitals= 3.937748197658D+01 1|1|UNPC-UNK|SP|RHF|STO-3G|C1H4|PCUSER|29-May-2009|0||# HF GEOM=CONNEC TIVITY POP=FULL GFPRINT||methane||0,1|C|H,1,1.11299688|H,1,1.11298009, 2,109.4675617|H,1,1.11299968,3,109.46947399,2,120.00037467,0|H,1,1.112 98228,3,109.46904502,2,-119.99181966,0||Version=x86-Win32-G03RevB.05|S tate=1-A|HF=-39.7239597|RMSD=7.231e-005|Dipole=0.0000121,-0.0000063,0. 0000044|PG=C01 [X(C1H4)]||@ THERE ARE TWO THINGS THAT EVERYBODY THINKS THEY CAN DO BETTER THAN ANYONE ELSE - PUNCH THE FIRE, AND EDIT A DAILY PAPER. -- UNCLE ESEK, "CENTURY MAGAZINE", 1885 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri May 29 14:40:14 2009.