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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 E.01, 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, V. Bakken, 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: IA32W-G03RevE.01 11-Sep-2007 11-Mar-2010 ****************************************** %chk=D:/ypl07M2/miniproject/Ge52-_mo.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------------------------ # b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 ------------------------------------------------------------ 1/38=1,57=2/1; 2/17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5,75=5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; ---------------------------------- Ge5(-2)_cluster_molecular_orbitals ---------------------------------- Symbolic Z-matrix: Charge = -2 Multiplicity = 1 Ge Ge 1 B1 Ge 2 B2 1 A1 Ge 3 B3 2 A2 1 D1 0 Ge 3 B4 2 A3 1 D2 0 Variables: B1 2.67782 B2 2.67782 B3 2.67782 B4 2.67782 A1 100.59552 A2 67.17573 A3 67.17573 D1 36.88511 D2 -36.88511 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 32 0 0.000000 0.000000 0.000000 2 32 0 0.000000 0.000000 2.677822 3 32 0 2.632164 0.000000 3.170205 4 32 0 1.974123 1.481411 1.038743 5 32 0 1.974123 -1.481411 1.038743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ge 0.000000 2 Ge 2.677822 0.000000 3 Ge 4.120496 2.677822 0.000000 4 Ge 2.677821 2.962823 2.677821 0.000000 5 Ge 2.677821 2.962823 2.677821 2.962822 0.000000 Stoichiometry Ge5(2-) Framework group C3H[C3(Ge.Ge),SGH(Ge3)] Deg. of freedom 2 Full point group C3H Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 32 0 0.000000 0.000000 -2.060248 2 32 0 0.000000 1.710587 0.000000 3 32 0 0.000000 0.000000 2.060248 4 32 0 1.481412 -0.855293 0.000000 5 32 0 -1.481412 -0.855293 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7788195 0.5308676 0.5308676 Standard basis: LANL2DZ (5D, 7F) There are 26 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 60 primitive gaussians, 40 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 29.5989059400 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 210 NPrTT= 475 LenC2= 211 LenP2D= 474. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 26 14 NBsUse= 40 1.00D-06 NBFU= 26 14 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.98D-02 ExpMax= 1.88D+00 ExpMxC= 1.88D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A') (A") (E') (E') (A') (A') (E") (E") (A") (E') (E') Virtual (E') (E') (A') (E') (E') (A') (A") (E") (E") (E') (E') (A") (A') (E") (E") (E') (E') (E') (E') (A') (A") (E") (E") (A') (A') (E') (E') (A') (A") The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 2165842. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -18.8543475768 A.U. after 13 cycles Convg = 0.1846D-09 -V/T = 3.6952 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (E') (E') (A') (A') (E") (E") (E') (E') (A") Virtual (E') (E') (E') (E') (A') (A") (A') (E") (E") (E') (E') (E") (E") (A") (A') (E') (E') (E') (E') (A') (A") (A') (E") (E") (A') (E') (E') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -0.26909 -0.14719 -0.10649 -0.10649 -0.02803 Alpha occ. eigenvalues -- 0.07918 0.09425 0.09425 0.11261 0.11261 Alpha occ. eigenvalues -- 0.11808 Alpha virt. eigenvalues -- 0.23822 0.23822 0.27336 0.27336 0.27410 Alpha virt. eigenvalues -- 0.30302 0.31349 0.32698 0.32698 0.57288 Alpha virt. eigenvalues -- 0.57288 0.58908 0.58908 0.59334 0.59412 Alpha virt. eigenvalues -- 0.62446 0.62446 0.63855 0.63855 0.63885 Alpha virt. eigenvalues -- 0.64478 0.66298 0.66969 0.66969 17.55438 Alpha virt. eigenvalues -- 19.45521 19.45521 19.49561 19.60335 Condensed to atoms (all electrons): 1 2 3 4 5 1 Ge 3.918773 0.222000 -0.165399 0.222000 0.222000 2 Ge 0.222000 3.895818 0.222000 0.023632 0.023632 3 Ge -0.165399 0.222000 3.918773 0.222000 0.222000 4 Ge 0.222000 0.023632 0.222000 3.895818 0.023632 5 Ge 0.222000 0.023632 0.222000 0.023632 3.895818 Mulliken atomic charges: 1 1 Ge -0.419375 2 Ge -0.387083 3 Ge -0.419375 4 Ge -0.387083 5 Ge -0.387083 Sum of Mulliken charges= -2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ge -0.419375 2 Ge -0.387083 3 Ge -0.419375 4 Ge -0.387083 5 Ge -0.387083 Sum of Mulliken charges= -2.00000 Electronic spatial extent (au): = 468.5705 Charge= -2.0000 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= -93.4861 YY= -93.4861 ZZ= -111.5125 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0088 YY= 6.0088 ZZ= -12.0176 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -19.2167 ZZZ= 0.0000 XYY= 0.0000 XXY= 19.2167 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -677.3331 YYYY= -677.3331 ZZZZ= -1314.4332 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -225.7777 XXZZ= -271.6107 YYZZ= -271.6107 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.959890594002D+01 E-N=-1.004623090643D+02 KE= 6.995478955002D+00 Symmetry A' KE= 4.315680858320D+00 Symmetry A" KE= 2.679798096682D+00 1|1|UNPC-UNK|SP|RB3LYP|LANL2DZ|Ge5(2-)|PCUSER|11-Mar-2010|0||# b3lyp/l anl2dz geom=connectivity int=ultrafine scf=conver=9||Ge5(-2)_cluster_m olecular_orbitals||-2,1|Ge|Ge,1,2.67782182|Ge,2,2.67782182,1,100.59551 71|Ge,3,2.67782122,2,67.17573036,1,36.88510553,0|Ge,3,2.67782122,2,67. 17573036,1,-36.88510553,0||Version=IA32W-G03RevE.01|State=1-A'|HF=-18. 8543476|RMSD=1.846e-010|Thermal=0.|Dipole=0.,0.,0.|PG=C03H [C3(Ge1.Ge1 ),SGH(Ge3)]||@ QUHEN THE CAUSS IS TAKEN AWAY THE EFFECT WANISHETH. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 11 17:31:52 2010.