Entering Link 1 = C:\G03W\l1.exe PID= 2480. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, 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. 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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-_opt.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------------------- # opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 ---------------------------------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=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; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5,75=5/1,2,3; 4/5=5,16=3/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- Ge5(-2)_cluster_optimisation ---------------------------- 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 2.51849 B2 2.51849 B3 2.51849 B4 2.51849 A1 105.02518 A2 63.61296 A3 63.61296 D1 36.04006 D2 -36.04006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.5185 estimate D2E/DX2 ! ! R2 R(1,4) 2.5185 estimate D2E/DX2 ! ! R3 R(1,5) 2.5185 estimate D2E/DX2 ! ! R4 R(2,3) 2.5185 estimate D2E/DX2 ! ! R5 R(2,4) 2.6548 estimate D2E/DX2 ! ! R6 R(2,5) 2.6548 estimate D2E/DX2 ! ! R7 R(3,4) 2.5185 estimate D2E/DX2 ! ! R8 R(3,5) 2.5185 estimate D2E/DX2 ! ! R9 R(4,5) 2.6548 estimate D2E/DX2 ! ! A1 A(1,2,3) 105.0252 estimate D2E/DX2 ! ! A2 A(1,4,3) 105.0252 estimate D2E/DX2 ! ! A3 A(1,5,3) 105.0252 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 22 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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 2.518491 3 32 0 2.432389 0.000000 3.171393 4 32 0 1.824291 1.327375 1.119299 5 32 0 1.824291 -1.327375 1.119299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ge 0.000000 2 Ge 2.518491 0.000000 3 Ge 3.996780 2.518491 0.000000 4 Ge 2.518491 2.654751 2.518491 0.000000 5 Ge 2.518491 2.654751 2.518491 2.654751 0.000000 Stoichiometry Ge5(2-) Framework group D3H[C3(Ge.Ge),3C2(Ge)] Deg. of freedom 2 Full point group D3H Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 32 0 0.000000 0.000000 1.998390 2 32 0 0.000000 1.532721 0.000000 3 32 0 0.000000 0.000000 -1.998390 4 32 0 -1.327375 -0.766361 0.000000 5 32 0 1.327375 -0.766361 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9700650 0.5939313 0.5939313 Standard basis: LANL2DZ (5D, 7F) There are 16 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 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 31.8575703539 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 12 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= 16 4 10 10 NBsUse= 40 1.00D-06 NBFU= 16 4 10 10 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 (A1') (A2") (E') (E') (A1') (A1') (E") (E") (A2") (E') (E') Virtual (E') (E') (E') (E') (A2') (A1') (A2") (E") (E") (E') (E') (A2") (A1') (E") (E") (A1') (E') (E') (A2") (E') (E') (A2') (E") (E") (A1') (A1') (E') (E') (A2") The electronic state of the initial guess is 1-A1'. 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= 2165942. 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) = -18.8258231826 A.U. after 13 cycles Convg = 0.4289D-09 -V/T = 3.5681 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A2") (E') (E') (A1') (A1') (E") (E") (A2") (E') (E') Virtual (E') (E') (E') (E') (A2') (A1') (A2") (E") (E") (E") (E") (A1') (A2") (E') (E') (A1') (E') (E') (E') (E') (A2') (A2") (E") (E") (A1') (A1') (E') (E') (A2") The electronic state is 1-A1'. Alpha occ. eigenvalues -- -0.32520 -0.17022 -0.10340 -0.10340 -0.02130 Alpha occ. eigenvalues -- 0.08507 0.08846 0.08846 0.10887 0.11860 Alpha occ. eigenvalues -- 0.11860 Alpha virt. eigenvalues -- 0.25096 0.25096 0.29361 0.29361 0.30763 Alpha virt. eigenvalues -- 0.31870 0.32809 0.34926 0.34926 0.57031 Alpha virt. eigenvalues -- 0.57031 0.57097 0.57256 0.58764 0.58764 Alpha virt. eigenvalues -- 0.60486 0.62590 0.62590 0.64444 0.64444 Alpha virt. eigenvalues -- 0.66230 0.67258 0.69177 0.69177 18.76560 Alpha virt. eigenvalues -- 19.68388 19.78567 19.78567 19.89903 Condensed to atoms (all electrons): 1 2 3 4 5 1 Ge 3.952305 0.214543 -0.208763 0.214543 0.214543 2 Ge 0.214543 4.031752 0.214543 -0.026142 -0.026142 3 Ge -0.208763 0.214543 3.952305 0.214543 0.214543 4 Ge 0.214543 -0.026142 0.214543 4.031752 -0.026142 5 Ge 0.214543 -0.026142 0.214543 -0.026142 4.031752 Mulliken atomic charges: 1 1 Ge -0.387170 2 Ge -0.408553 3 Ge -0.387170 4 Ge -0.408553 5 Ge -0.408553 Sum of Mulliken charges= -2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ge -0.387170 2 Ge -0.408553 3 Ge -0.387170 4 Ge -0.408553 5 Ge -0.408553 Sum of Mulliken charges= -2.00000 Electronic spatial extent (au): = 432.2558 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= -92.7661 YY= -92.7661 ZZ= -107.0052 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7464 YY= 4.7464 ZZ= -9.4927 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -20.3814 ZZZ= 0.0000 XYY= 0.0000 XXY= 20.3814 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -595.5086 YYYY= -595.5086 ZZZZ= -1215.6822 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -198.5029 XXZZ= -244.5880 YYZZ= -244.5880 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.185757035390D+01 E-N=-1.050348002117D+02 KE= 7.330633677792D+00 Symmetry A1 KE= 3.174004362615D+00 Symmetry A2 KE= 7.216097818701D-01 Symmetry B1 KE= 1.346228301986D+00 Symmetry B2 KE= 2.088791231322D+00 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 210 NPrTT= 475 LenC2= 211 LenP2D= 474. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 32 -0.017661408 0.000000000 -0.023027270 2 32 -0.044532639 0.000000000 0.034155552 3 32 0.017661408 0.000000000 0.023027270 4 32 0.022266319 0.048603685 -0.017077776 5 32 0.022266319 -0.048603685 -0.017077776 ------------------------------------------------------------------- Cartesian Forces: Max 0.048603685 RMS 0.027244123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022938761 RMS 0.014624632 Search for a local minimum. Step number 1 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08439 R2 0.00000 0.08439 R3 0.00000 0.00000 0.08439 R4 0.00000 0.00000 0.00000 0.08439 R5 0.00000 0.00000 0.00000 0.00000 0.06445 R6 0.00000 0.00000 0.00000 0.00000 0.00000 R7 0.00000 0.00000 0.00000 0.00000 0.00000 R8 0.00000 0.00000 0.00000 0.00000 0.00000 R9 0.00000 0.00000 0.00000 0.00000 0.00000 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 R6 R7 R8 R9 A1 R6 0.06445 R7 0.00000 0.08439 R8 0.00000 0.00000 0.08439 R9 0.00000 0.00000 0.00000 0.06445 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A2 0.25000 A3 0.00000 0.25000 Eigenvalues --- 0.06445 0.06445 0.07344 0.08439 0.08439 Eigenvalues --- 0.08439 0.09806 0.10600 0.106001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.57913218D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.589 Iteration 1 RMS(Cart)= 0.04172716 RMS(Int)= 0.00019005 Iteration 2 RMS(Cart)= 0.00013262 RMS(Int)= 0.00010110 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75926 0.01266 0.00000 0.07275 0.07272 4.83198 R2 4.75926 0.01266 0.00000 0.07275 0.07272 4.83198 R3 4.75926 0.01266 0.00000 0.07275 0.07272 4.83198 R4 4.75926 0.01266 0.00000 0.07275 0.07272 4.83198 R5 5.01675 0.02294 0.00000 0.13806 0.13812 5.15487 R6 5.01675 0.02294 0.00000 0.13806 0.13812 5.15487 R7 4.75926 0.01266 0.00000 0.07275 0.07272 4.83198 R8 4.75926 0.01266 0.00000 0.07275 0.07272 4.83198 R9 5.01675 0.02294 0.00000 0.13806 0.13812 5.15487 A1 1.83304 -0.00293 0.00000 -0.01877 -0.01858 1.81446 A2 1.83304 -0.00293 0.00000 -0.01877 -0.01858 1.81446 A3 1.83304 -0.00293 0.00000 -0.01877 -0.01858 1.81446 Item Value Threshold Converged? Maximum Force 0.022939 0.000450 NO RMS Force 0.014625 0.000300 NO Maximum Displacement 0.069061 0.001800 NO RMS Displacement 0.041738 0.001200 NO Predicted change in Energy=-1.188135D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 32 0 -0.009734 0.000000 -0.012691 2 32 0 -0.033484 0.000000 2.544173 3 32 0 2.442122 0.000000 3.184084 4 32 0 1.841034 1.363921 1.106459 5 32 0 1.841034 -1.363921 1.106459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ge 0.000000 2 Ge 2.556974 0.000000 3 Ge 4.028767 2.556974 0.000000 4 Ge 2.556974 2.727842 2.556974 0.000000 5 Ge 2.556974 2.727842 2.556974 2.727842 0.000000 Stoichiometry Ge5(2-) Framework group D3H[C3(Ge.Ge),3C2(Ge)] Deg. of freedom 2 Full point group D3H Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 32 0 0.000000 0.000000 2.014384 2 32 0 0.000000 1.574920 0.000000 3 32 0 0.000000 0.000000 -2.014384 4 32 0 -1.363921 -0.787460 0.000000 5 32 0 1.363921 -0.787460 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9187767 0.5776194 0.5776194 Standard basis: LANL2DZ (5D, 7F) There are 16 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 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 31.2808021673 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 12 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= 16 4 10 10 NBsUse= 40 1.00D-06 NBFU= 16 4 10 10 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1') (A2") (E') (E') (A1') (A1') (E") (E") (A2") (E') (E') Virtual (E') (E') (E') (E') (A2') (A1') (A2") (E") (E") (E") (E") (A1') (A2") (E') (E') (A1') (E') (E') (E') (E') (A2') (A2") (E") (E") (A1') (A1') (E') (E') (A2") 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 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= 2165942. 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) = -18.8386900944 A.U. after 13 cycles Convg = 0.1804D-09 -V/T = 3.6020 S**2 = 0.0000 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 210 NPrTT= 475 LenC2= 211 LenP2D= 474. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 32 -0.012331051 0.000000000 -0.016077452 2 32 -0.031314603 0.000000000 0.024017610 3 32 0.012331051 0.000000000 0.016077452 4 32 0.015657302 0.034177295 -0.012008805 5 32 0.015657302 -0.034177295 -0.012008805 ------------------------------------------------------------------- Cartesian Forces: Max 0.034177295 RMS 0.019137099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016081125 RMS 0.010257893 Search for a local minimum. Step number 2 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.08D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08183 R2 -0.00256 0.08183 R3 -0.00256 -0.00256 0.08183 R4 -0.00256 -0.00256 -0.00256 0.08183 R5 -0.00255 -0.00255 -0.00255 -0.00255 0.06285 R6 -0.00255 -0.00255 -0.00255 -0.00255 -0.00160 R7 -0.00256 -0.00256 -0.00256 -0.00256 -0.00255 R8 -0.00256 -0.00256 -0.00256 -0.00256 -0.00255 R9 -0.00255 -0.00255 -0.00255 -0.00255 -0.00160 A1 0.00353 0.00353 0.00353 0.00353 0.00483 A2 0.00353 0.00353 0.00353 0.00353 0.00483 A3 0.00353 0.00353 0.00353 0.00353 0.00483 R6 R7 R8 R9 A1 R6 0.06285 R7 -0.00255 0.08183 R8 -0.00255 -0.00256 0.08183 R9 -0.00160 -0.00255 -0.00255 0.06285 A1 0.00483 0.00353 0.00353 0.00483 0.24694 A2 0.00483 0.00353 0.00353 0.00483 -0.00306 A3 0.00483 0.00353 0.00353 0.00483 -0.00306 A2 A3 A2 0.24694 A3 -0.00306 0.24694 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41422. Iteration 1 RMS(Cart)= 0.05892600 RMS(Int)= 0.00045627 Iteration 2 RMS(Cart)= 0.00025919 RMS(Int)= 0.00033426 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00033426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.83198 0.00890 0.10284 0.00000 0.10274 4.93472 R2 4.83198 0.00890 0.10284 0.00000 0.10274 4.93472 R3 4.83198 0.00890 0.10284 0.00000 0.10274 4.93472 R4 4.83198 0.00890 0.10284 0.00000 0.10274 4.93472 R5 5.15487 0.01608 0.19533 0.00000 0.19552 5.35040 R6 5.15487 0.01608 0.19533 0.00000 0.19552 5.35040 R7 4.83198 0.00890 0.10284 0.00000 0.10274 4.93472 R8 4.83198 0.00890 0.10284 0.00000 0.10274 4.93472 R9 5.15487 0.01608 0.19533 0.00000 0.19552 5.35040 A1 1.81446 -0.00200 -0.02627 0.00000 -0.02565 1.78881 A2 1.81446 -0.00200 -0.02627 0.00000 -0.02565 1.78881 A3 1.81446 -0.00200 -0.02627 0.00000 -0.02565 1.78881 Item Value Threshold Converged? Maximum Force 0.016081 0.000450 NO RMS Force 0.010258 0.000300 NO Maximum Displacement 0.097761 0.001800 NO RMS Displacement 0.058947 0.001200 NO Predicted change in Energy=-1.053368D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 32 0 -0.023145 0.000000 -0.030178 2 32 0 -0.080884 0.000000 2.580527 3 32 0 2.455534 0.000000 3.201571 4 32 0 1.864734 1.415654 1.088281 5 32 0 1.864734 -1.415654 1.088281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ge 0.000000 2 Ge 2.611343 0.000000 3 Ge 4.072843 2.611343 0.000000 4 Ge 2.611343 2.831308 2.611343 0.000000 5 Ge 2.611343 2.831308 2.611343 2.831308 0.000000 Stoichiometry Ge5(2-) Framework group D3H[C3(Ge.Ge),3C2(Ge)] Deg. of freedom 2 Full point group D3H Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 32 0 0.000000 0.000000 2.036421 2 32 0 0.000000 1.634656 0.000000 3 32 0 0.000000 0.000000 -2.036421 4 32 0 -1.415654 -0.817328 0.000000 5 32 0 1.415654 -0.817328 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8528531 0.5557333 0.5557333 Standard basis: LANL2DZ (5D, 7F) There are 16 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 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 30.5041282075 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 12 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= 16 4 10 10 NBsUse= 40 1.00D-06 NBFU= 16 4 10 10 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1') (A2") (E') (E') (A1') (A1') (E") (E") (A2") (E') (E') Virtual (E') (E') (E') (E') (A2') (A1') (A2") (E") (E") (E") (E") (A2") (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A2") (E") (E") (A1') (A1') (E') (E') (A2") 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 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= 2165942. 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) = -18.8498454645 A.U. after 12 cycles Convg = 0.4203D-09 -V/T = 3.6462 S**2 = 0.0000 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 210 NPrTT= 475 LenC2= 211 LenP2D= 474. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 32 -0.005960802 0.000000000 -0.007771804 2 32 -0.015693121 0.000000000 0.012036278 3 32 0.005960802 0.000000000 0.007771804 4 32 0.007846560 0.017127741 -0.006018139 5 32 0.007846560 -0.017127741 -0.006018139 ------------------------------------------------------------------- Cartesian Forces: Max 0.017127741 RMS 0.009540448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008088832 RMS 0.005106775 Search for a local minimum. Step number 3 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08144 R2 -0.00295 0.08144 R3 -0.00295 -0.00295 0.08144 R4 -0.00295 -0.00295 -0.00295 0.08144 R5 -0.00346 -0.00346 -0.00346 -0.00346 0.06089 R6 -0.00346 -0.00346 -0.00346 -0.00346 -0.00357 R7 -0.00295 -0.00295 -0.00295 -0.00295 -0.00346 R8 -0.00295 -0.00295 -0.00295 -0.00295 -0.00346 R9 -0.00346 -0.00346 -0.00346 -0.00346 -0.00357 A1 0.00362 0.00362 0.00362 0.00362 0.00504 A2 0.00362 0.00362 0.00362 0.00362 0.00504 A3 0.00362 0.00362 0.00362 0.00362 0.00504 R6 R7 R8 R9 A1 R6 0.06089 R7 -0.00346 0.08144 R8 -0.00346 -0.00295 0.08144 R9 -0.00357 -0.00346 -0.00346 0.06089 A1 0.00504 0.00362 0.00362 0.00504 0.24691 A2 0.00504 0.00362 0.00362 0.00504 -0.00309 A3 0.00504 0.00362 0.00362 0.00504 -0.00309 A2 A3 A2 0.24691 A3 -0.00309 0.24691 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.782 Quartic linear search produced a step of 1.00001. Iteration 1 RMS(Cart)= 0.05883785 RMS(Int)= 0.00047728 Iteration 2 RMS(Cart)= 0.00025231 RMS(Int)= 0.00037235 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00037235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.93472 0.00435 0.10274 0.00000 0.10263 5.03735 R2 4.93472 0.00435 0.10274 0.00000 0.10263 5.03735 R3 4.93472 0.00435 0.10274 0.00000 0.10263 5.03735 R4 4.93472 0.00435 0.10274 0.00000 0.10263 5.03735 R5 5.35040 0.00809 0.19552 0.00000 0.19573 5.54613 R6 5.35040 0.00809 0.19552 0.00000 0.19573 5.54613 R7 4.93472 0.00435 0.10274 0.00000 0.10263 5.03735 R8 4.93472 0.00435 0.10274 0.00000 0.10263 5.03735 R9 5.35040 0.00809 0.19552 0.00000 0.19573 5.54613 A1 1.78881 -0.00101 -0.02565 0.00000 -0.02495 1.76386 A2 1.78881 -0.00101 -0.02565 0.00000 -0.02495 1.76386 A3 1.78881 -0.00101 -0.02565 0.00000 -0.02495 1.76386 Item Value Threshold Converged? Maximum Force 0.008089 0.000450 NO RMS Force 0.005107 0.000300 NO Maximum Displacement 0.097865 0.001800 NO RMS Displacement 0.058860 0.001200 NO Predicted change in Energy=-3.721654D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 32 0 -0.036154 0.000000 -0.047138 2 32 0 -0.128335 0.000000 2.616921 3 32 0 2.468542 0.000000 3.218531 4 32 0 1.888459 1.467442 1.070085 5 32 0 1.888459 -1.467442 1.070085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ge 0.000000 2 Ge 2.665653 0.000000 3 Ge 4.115591 2.665653 0.000000 4 Ge 2.665653 2.934884 2.665653 0.000000 5 Ge 2.665653 2.934884 2.665653 2.934884 0.000000 Stoichiometry Ge5(2-) Framework group D3H[C3(Ge.Ge),3C2(Ge)] Deg. of freedom 2 Full point group D3H Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 32 0 0.000000 0.000000 2.057796 2 32 0 0.000000 1.694456 0.000000 3 32 0 0.000000 0.000000 -2.057796 4 32 0 -1.467442 -0.847228 0.000000 5 32 0 1.467442 -0.847228 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7937185 0.5351304 0.5351304 Standard basis: LANL2DZ (5D, 7F) There are 16 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 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 29.7695735178 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 12 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= 16 4 10 10 NBsUse= 40 1.00D-06 NBFU= 16 4 10 10 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1') (A2") (E') (E') (A1') (A1') (E") (E") (A2") (E') (E') Virtual (E') (E') (E') (E') (A2') (A2") (A1') (E") (E") (E") (E") (E') (E') (A2") (A1') (E') (E') (A1') (E') (E') (A2') (A2") (E") (E") (A1') (A1') (E') (E') (A2") 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 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= 2165942. 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) = -18.8541713294 A.U. after 13 cycles Convg = 0.1443D-09 -V/T = 3.6863 S**2 = 0.0000 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 210 NPrTT= 475 LenC2= 211 LenP2D= 474. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 32 -0.000697456 0.000000000 -0.000909356 2 32 -0.002963988 0.000000000 0.002273314 3 32 0.000697456 0.000000000 0.000909356 4 32 0.001481994 0.003234947 -0.001136657 5 32 0.001481994 -0.003234947 -0.001136657 ------------------------------------------------------------------- Cartesian Forces: Max 0.003234947 RMS 0.001722136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001696977 RMS 0.000946794 Search for a local minimum. Step number 4 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08106 R2 -0.00333 0.08106 R3 -0.00333 -0.00333 0.08106 R4 -0.00333 -0.00333 -0.00333 0.08106 R5 -0.00431 -0.00431 -0.00431 -0.00431 0.05904 R6 -0.00431 -0.00431 -0.00431 -0.00431 -0.00541 R7 -0.00333 -0.00333 -0.00333 -0.00333 -0.00431 R8 -0.00333 -0.00333 -0.00333 -0.00333 -0.00431 R9 -0.00431 -0.00431 -0.00431 -0.00431 -0.00541 A1 0.00369 0.00369 0.00369 0.00369 0.00519 A2 0.00369 0.00369 0.00369 0.00369 0.00519 A3 0.00369 0.00369 0.00369 0.00369 0.00519 R6 R7 R8 R9 A1 R6 0.05904 R7 -0.00431 0.08106 R8 -0.00431 -0.00333 0.08106 R9 -0.00541 -0.00431 -0.00431 0.05904 A1 0.00519 0.00369 0.00369 0.00519 0.24690 A2 0.00519 0.00369 0.00369 0.00519 -0.00310 A3 0.00519 0.00369 0.00369 0.00519 -0.00310 A2 A3 A2 0.24690 A3 -0.00310 0.24690 Eigenvalues --- 0.03407 0.06445 0.06445 0.08439 0.08439 Eigenvalues --- 0.08439 0.09773 0.10164 0.101641000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.24381770D-06. Quartic linear search produced a step of 0.25276. Iteration 1 RMS(Cart)= 0.01535324 RMS(Int)= 0.00006401 Iteration 2 RMS(Cart)= 0.00002563 RMS(Int)= 0.00005631 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.03735 0.00055 0.02594 -0.00293 0.02300 5.06035 R2 5.03735 0.00055 0.02594 -0.00293 0.02300 5.06035 R3 5.03735 0.00055 0.02594 -0.00293 0.02300 5.06035 R4 5.03735 0.00055 0.02594 -0.00293 0.02300 5.06035 R5 5.54613 0.00170 0.04947 0.00329 0.05280 5.59892 R6 5.54613 0.00170 0.04947 0.00329 0.05280 5.59892 R7 5.03735 0.00055 0.02594 -0.00293 0.02300 5.06035 R8 5.03735 0.00055 0.02594 -0.00293 0.02300 5.06035 R9 5.54613 0.00170 0.04947 0.00329 0.05280 5.59892 A1 1.76386 -0.00032 -0.00631 -0.00194 -0.00814 1.75572 A2 1.76386 -0.00032 -0.00631 -0.00194 -0.00814 1.75572 A3 1.76386 -0.00032 -0.00631 -0.00194 -0.00814 1.75572 Item Value Threshold Converged? Maximum Force 0.001697 0.000450 NO RMS Force 0.000947 0.000300 NO Maximum Displacement 0.026399 0.001800 NO RMS Displacement 0.015358 0.001200 NO Predicted change in Energy=-1.513737D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 32 0 -0.037646 0.000000 -0.049083 2 32 0 -0.141134 0.000000 2.626738 3 32 0 2.470034 0.000000 3.220476 4 32 0 1.894859 1.481411 1.065176 5 32 0 1.894859 -1.481411 1.065176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ge 0.000000 2 Ge 2.677821 0.000000 3 Ge 4.120495 2.677821 0.000000 4 Ge 2.677821 2.962823 2.677821 0.000000 5 Ge 2.677821 2.962823 2.677821 2.962823 0.000000 Stoichiometry Ge5(2-) Framework group D3H[C3(Ge.Ge),3C2(Ge)] Deg. of freedom 2 Full point group D3H Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 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 -1.481411 -0.855293 0.000000 5 32 0 1.481411 -0.855293 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7788197 0.5308678 0.5308678 Standard basis: LANL2DZ (5D, 7F) There are 16 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 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 29.5989104948 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 12 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= 16 4 10 10 NBsUse= 40 1.00D-06 NBFU= 16 4 10 10 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1') (A2") (E') (E') (A1') (A1') (E") (E") (E') (E') (A2") Virtual (E') (E') (E') (E') (A2') (A2") (A1') (E") (E") (E') (E') (E") (E") (A2") (A1') (E') (E') (E') (E') (A2') (A2") (A1') (E") (E") (A1') (E') (E') (A2") (A1') 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 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= 2165942. 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) = -18.8543475773 A.U. after 11 cycles Convg = 0.1866D-09 -V/T = 3.6952 S**2 = 0.0000 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 210 NPrTT= 475 LenC2= 211 LenP2D= 474. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 32 0.000191950 0.000000000 0.000250268 2 32 -0.000054457 0.000000000 0.000041768 3 32 -0.000191950 0.000000000 -0.000250268 4 32 0.000027229 0.000059436 -0.000020884 5 32 0.000027229 -0.000059436 -0.000020884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250268 RMS 0.000119188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000124221 RMS 0.000112375 Search for a local minimum. Step number 5 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 Trust test= 1.16D+00 RLast= 1.08D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08113 R2 -0.00326 0.08113 R3 -0.00326 -0.00326 0.08113 R4 -0.00326 -0.00326 -0.00326 0.08113 R5 -0.00449 -0.00449 -0.00449 -0.00449 0.05791 R6 -0.00449 -0.00449 -0.00449 -0.00449 -0.00654 R7 -0.00326 -0.00326 -0.00326 -0.00326 -0.00449 R8 -0.00326 -0.00326 -0.00326 -0.00326 -0.00449 R9 -0.00449 -0.00449 -0.00449 -0.00449 -0.00654 A1 0.00436 0.00436 0.00436 0.00436 0.00689 A2 0.00436 0.00436 0.00436 0.00436 0.00689 A3 0.00436 0.00436 0.00436 0.00436 0.00689 R6 R7 R8 R9 A1 R6 0.05791 R7 -0.00449 0.08113 R8 -0.00449 -0.00326 0.08113 R9 -0.00654 -0.00449 -0.00449 0.05791 A1 0.00689 0.00436 0.00436 0.00689 0.24622 A2 0.00689 0.00436 0.00436 0.00689 -0.00378 A3 0.00689 0.00436 0.00436 0.00689 -0.00378 A2 A3 A2 0.24622 A3 -0.00378 0.24622 Eigenvalues --- 0.02973 0.06445 0.06445 0.08439 0.08439 Eigenvalues --- 0.08439 0.09752 0.10124 0.101241000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.54111422D-06. Quartic linear search produced a step of 0.01000. Iteration 1 RMS(Cart)= 0.00100587 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.06035 -0.00012 0.00023 -0.00135 -0.00112 5.05923 R2 5.06035 -0.00012 0.00023 -0.00135 -0.00112 5.05923 R3 5.06035 -0.00012 0.00023 -0.00135 -0.00112 5.05923 R4 5.06035 -0.00012 0.00023 -0.00135 -0.00112 5.05923 R5 5.59892 0.00012 0.00053 0.00103 0.00156 5.60048 R6 5.59892 0.00012 0.00053 0.00103 0.00156 5.60048 R7 5.06035 -0.00012 0.00023 -0.00135 -0.00112 5.05923 R8 5.06035 -0.00012 0.00023 -0.00135 -0.00112 5.05923 R9 5.59892 0.00012 0.00053 0.00103 0.00156 5.60048 A1 1.75572 -0.00008 -0.00008 -0.00075 -0.00083 1.75489 A2 1.75572 -0.00008 -0.00008 -0.00075 -0.00083 1.75489 A3 1.75572 -0.00008 -0.00008 -0.00075 -0.00083 1.75489 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.001748 0.001800 YES RMS Displacement 0.001006 0.001200 YES Predicted change in Energy=-7.870421D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.6778 -DE/DX = -0.0001 ! ! R2 R(1,4) 2.6778 -DE/DX = -0.0001 ! ! R3 R(1,5) 2.6778 -DE/DX = -0.0001 ! ! R4 R(2,3) 2.6778 -DE/DX = -0.0001 ! ! R5 R(2,4) 2.9628 -DE/DX = 0.0001 ! ! R6 R(2,5) 2.9628 -DE/DX = 0.0001 ! ! R7 R(3,4) 2.6778 -DE/DX = -0.0001 ! ! R8 R(3,5) 2.6778 -DE/DX = -0.0001 ! ! R9 R(4,5) 2.9628 -DE/DX = 0.0001 ! ! A1 A(1,2,3) 100.5955 -DE/DX = -0.0001 ! ! A2 A(1,4,3) 100.5955 -DE/DX = -0.0001 ! ! A3 A(1,5,3) 100.5955 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 32 0 -0.037646 0.000000 -0.049083 2 32 0 -0.141134 0.000000 2.626738 3 32 0 2.470034 0.000000 3.220476 4 32 0 1.894859 1.481411 1.065176 5 32 0 1.894859 -1.481411 1.065176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ge 0.000000 2 Ge 2.677821 0.000000 3 Ge 4.120495 2.677821 0.000000 4 Ge 2.677821 2.962823 2.677821 0.000000 5 Ge 2.677821 2.962823 2.677821 2.962823 0.000000 Stoichiometry Ge5(2-) Framework group D3H[C3(Ge.Ge),3C2(Ge)] Deg. of freedom 2 Full point group D3H Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 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 -1.481411 -0.855293 0.000000 5 32 0 1.481411 -0.855293 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7788197 0.5308678 0.5308678 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A2") (E') (E') (A1') (A1') (E") (E") (E') (E') (A2") Virtual (E') (E') (E') (E') (A2') (A2") (A1') (E") (E") (E') (E') (E") (E") (A2") (A1') (E') (E') (E') (E') (A2') (A2") (A1') (E") (E") (A1') (E') (E') (A2") (A1') The electronic state is 1-A1'. 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): = 468.5704 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= -677.3330 YYYY= -677.3330 ZZZZ= -1314.4329 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -225.7777 XXZZ= -271.6106 YYZZ= -271.6106 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.959891049478D+01 E-N=-1.004623183867D+02 KE= 6.995479601090D+00 Symmetry A1 KE= 3.043758799489D+00 Symmetry A2 KE= 6.777545723892D-01 Symmetry B1 KE= 1.271922333108D+00 Symmetry B2 KE= 2.002043896104D+00 Final structure in terms of initial Z-matrix: 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=2.67782124 B2=2.67782124 B3=2.67782124 B4=2.67782124 A1=100.59551804 A2=67.17574243 A3=67.17574243 D1=36.88511479 D2=-36.88511479 1|1|UNPC-UNK|FOpt|RB3LYP|LANL2DZ|Ge5(2-)|PCUSER|11-Mar-2010|0||# opt b 3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9||Ge5(-2)_clu ster_optimisation||-2,1|Ge,-0.0376457666,0.,-0.0490832448|Ge,-0.141134 0595,0.0000000001,2.626737522|Ge,2.470034402,0.,3.2204764108|Ge,1.8948 585064,1.4814114621,1.0651761135|Ge,1.8948585063,-1.4814114622,1.06517 61135||Version=IA32W-G03RevE.01|State=1-A1'|HF=-18.8543476|RMSD=1.866e -010|RMSF=1.192e-004|Thermal=0.|Dipole=0.,0.,0.|PG=D03H [C3(Ge1.Ge1),3 C2(Ge1)]||@ HE THAT WALD REACHE THE SWEITE ROSE SULD NOW AND THEN BE SCRATCHED WT THE SCHARPE BREERES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 1 minutes 3.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 11 17:27:47 2010.