Entering Gaussian System, Link 0=/usr/apps/chemistry/gaussian/G03/e01/g03/g03 Input=input.com Output=input.log Initial command: /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe /scratch/batch/356705/Gau-20060.inp -scrdir=/scratch/batch/356705/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 20061. 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. 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 subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 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: IA64L-G03RevE.01 11-Sep-2007 2-Jun-2008 ****************************************** %chk=Ag1CONBOm3.chk %mem=1400MW %nproc=4 Will use up to 4 processors via shared memory. ------------------------------------------------------ #P B3LYP/LANL2DZ Opt Pop(Full,NBOread,SaveNBOs) nosymm ------------------------------------------------------ 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,15=1,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1,73=1/1,7; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110,15=1/2; 6/7=3,19=2,28=1,40=1,73=1/1,7; 99//99; 2/9=110,15=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110,15=1/2; 6/7=3,19=2,28=1,40=1,73=1/1,7; 99/9=1/99; Leave Link 1 at Mon Jun 2 09:00:45 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ---------- Ag1CONBOm3 ---------- Symbolic Z-matrix: Charge = -3 Multiplicity = 1 Ag C 1 R1 O 2 R2 1 A1 Variables: R1 2.0491 R2 1.2251 A1 129.6399 Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 IAtWgt= 107 12 16 AtmWgt= 106.9050900 12.0000000 15.9949146 NucSpn= 1 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 NMagM= -0.1135700 0.0000000 0.0000000 Leave Link 101 at Mon Jun 2 09:00:47 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0491 estimate D2E/DX2 ! ! R2 R(2,3) 1.2251 estimate D2E/DX2 ! ! A1 A(1,2,3) 129.6399 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 09:00:47 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.049100 3 8 0 0.943412 0.000000 2.830665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.049100 0.000000 3 O 2.983738 1.225100 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(3-) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 134.3848736 3.3435326 3.2623641 Leave Link 202 at Mon Jun 2 09:00:49 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 77.1315303571 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 09:00:49 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1137. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 09:00:49 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 09:00:50 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 1609.73332622966 Leave Link 401 at Mon Jun 2 09:00:50 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 35520 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2146628. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467557428 LenX=1467557428 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -257.422131445774 DIIS: error= 1.54D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -257.422131445774 IErMin= 1 ErrMin= 1.54D-01 ErrMax= 1.54D-01 EMaxC= 1.00D-01 BMatC= 7.91D-01 BMatP= 7.91D-01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= -0.242 Goal= None Shift= 0.000 GapD= -0.242 DampG=0.250 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=1.96D-01 MaxDP=3.02D+00 OVMax= 8.25D-01 Cycle 2 Pass 1 IDiag 1: E= -257.775406521036 Delta-E= -0.353275075261 Rises=F Damp=T DIIS: error= 1.32D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -257.775406521036 IErMin= 2 ErrMin= 1.32D-01 ErrMax= 1.32D-01 EMaxC= 1.00D-01 BMatC= 2.92D-01 BMatP= 7.91D-01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: -0.840D+00 0.184D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=8.14D-02 MaxDP=1.39D+00 DE=-3.53D-01 OVMax= 8.12D-01 Cycle 3 Pass 1 IDiag 1: E= -255.129639625386 Delta-E= 2.645766895650 Rises=F Damp=F DIIS: error= 2.29D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -257.775406521036 IErMin= 2 ErrMin= 1.32D-01 ErrMax= 2.29D-01 EMaxC= 1.00D-01 BMatC= 1.69D+00 BMatP= 2.92D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 10 forward-backward iterations Coeff-En: 0.641D+00 0.575D-01 0.302D+00 Coeff: 0.641D+00 0.575D-01 0.302D+00 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=7.14D-02 MaxDP=1.27D+00 DE= 2.65D+00 OVMax= 9.09D-01 Cycle 4 Pass 1 IDiag 1: E= -256.663545817103 Delta-E= -1.533906191717 Rises=F Damp=F DIIS: error= 1.91D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -257.775406521036 IErMin= 2 ErrMin= 1.32D-01 ErrMax= 1.91D-01 EMaxC= 1.00D-01 BMatC= 1.62D+00 BMatP= 2.92D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.555D+00 0.133D-01 0.163D+00 0.269D+00 Coeff: 0.555D+00 0.133D-01 0.163D+00 0.269D+00 Gap= -0.014 Goal= None Shift= 0.000 RMSDP=5.18D-02 MaxDP=1.17D+00 DE=-1.53D+00 OVMax= 8.39D-01 Cycle 5 Pass 1 IDiag 1: E= -258.417641928634 Delta-E= -1.754096111531 Rises=F Damp=F DIIS: error= 5.99D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.417641928634 IErMin= 5 ErrMin= 5.99D-02 ErrMax= 5.99D-02 EMaxC= 1.00D-01 BMatC= 1.48D-01 BMatP= 2.92D-01 IDIUse=3 WtCom= 4.01D-01 WtEn= 5.99D-01 EnCoef did 100 forward-backward iterations Coeff-Com: -0.170D+00 0.596D+00 0.237D-01 0.543D-01 0.496D+00 Coeff-En: 0.196D+00 0.219D-02 0.000D+00 0.000D+00 0.801D+00 Coeff: 0.493D-01 0.241D+00 0.952D-02 0.218D-01 0.679D+00 Gap= 0.018 Goal= None Shift= 0.000 RMSDP=4.01D-02 MaxDP=8.92D-01 DE=-1.75D+00 OVMax= 6.04D-01 Cycle 6 Pass 1 IDiag 1: E= -258.078986019806 Delta-E= 0.338655908827 Rises=F Damp=F DIIS: error= 1.05D-01 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -258.417641928634 IErMin= 5 ErrMin= 5.99D-02 ErrMax= 1.05D-01 EMaxC= 1.00D-01 BMatC= 3.52D-01 BMatP= 1.48D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.649D+00 0.351D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.649D+00 0.351D+00 Gap= 0.000 Goal= None Shift= 0.000 RMSDP=3.01D-02 MaxDP=7.69D-01 DE= 3.39D-01 OVMax= 5.99D-01 Cycle 7 Pass 1 IDiag 1: E= -258.555489498716 Delta-E= -0.476503478910 Rises=F Damp=F DIIS: error= 4.57D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.555489498716 IErMin= 7 ErrMin= 4.57D-02 ErrMax= 4.57D-02 EMaxC= 1.00D-01 BMatC= 9.08D-02 BMatP= 1.48D-01 IDIUse=3 WtCom= 5.43D-01 WtEn= 4.57D-01 EnCoef did 100 forward-backward iterations Coeff-Com: 0.236D-01-0.958D-02-0.178D-01-0.208D-01 0.464D+00 0.176D+00 Coeff-Com: 0.384D+00 Coeff-En: 0.266D-02 0.000D+00 0.000D+00 0.000D+00 0.342D+00 0.159D+00 Coeff-En: 0.497D+00 Coeff: 0.141D-01-0.521D-02-0.965D-02-0.113D-01 0.408D+00 0.168D+00 Coeff: 0.436D+00 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=1.66D-02 MaxDP=2.66D-01 DE=-4.77D-01 OVMax= 2.56D-01 Cycle 8 Pass 1 IDiag 1: E= -258.563694617801 Delta-E= -0.008205119084 Rises=F Damp=F DIIS: error= 3.31D-02 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.563694617801 IErMin= 8 ErrMin= 3.31D-02 ErrMax= 3.31D-02 EMaxC= 1.00D-01 BMatC= 5.35D-02 BMatP= 9.08D-02 IDIUse=3 WtCom= 6.69D-01 WtEn= 3.31D-01 EnCoef did 1 forward-backward iterations Coeff-Com: -0.623D-01 0.766D-01-0.556D-02-0.151D-01 0.146D+00-0.334D-01 Coeff-Com: 0.413D+00 0.480D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.808D-01 0.000D+00 Coeff-En: 0.435D+00 0.484D+00 Coeff: -0.417D-01 0.512D-01-0.372D-02-0.101D-01 0.125D+00-0.223D-01 Coeff: 0.420D+00 0.482D+00 Gap= 0.022 Goal= None Shift= 0.000 RMSDP=1.21D-02 MaxDP=2.46D-01 DE=-8.21D-03 OVMax= 2.06D-01 Cycle 9 Pass 1 IDiag 1: E= -258.639255217186 Delta-E= -0.075560599385 Rises=F Damp=F DIIS: error= 7.01D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.639255217186 IErMin= 9 ErrMin= 7.01D-03 ErrMax= 7.01D-03 EMaxC= 1.00D-01 BMatC= 1.60D-03 BMatP= 5.35D-02 IDIUse=3 WtCom= 9.30D-01 WtEn= 7.01D-02 Coeff-Com: -0.890D-02 0.122D-01-0.239D-02-0.238D-02-0.376D-01 0.998D-02 Coeff-Com: 0.782D-01 0.748D-01 0.876D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.828D-02 0.114D-01-0.222D-02-0.222D-02-0.350D-01 0.928D-02 Coeff: 0.727D-01 0.695D-01 0.885D+00 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=3.33D-03 MaxDP=5.73D-02 DE=-7.56D-02 OVMax= 4.94D-02 Cycle 10 Pass 1 IDiag 1: E= -258.641515335360 Delta-E= -0.002260118174 Rises=F Damp=F DIIS: error= 1.31D-03 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -258.641515335360 IErMin=10 ErrMin= 1.31D-03 ErrMax= 1.31D-03 EMaxC= 1.00D-01 BMatC= 1.05D-04 BMatP= 1.60D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-02 Coeff-Com: -0.236D-02 0.176D-02 0.930D-03-0.600D-03-0.138D-01 0.281D-02 Coeff-Com: 0.170D-01 0.436D-02 0.341D+00 0.648D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.128D+00 0.872D+00 Coeff: -0.232D-02 0.174D-02 0.918D-03-0.592D-03-0.136D-01 0.277D-02 Coeff: 0.168D-01 0.430D-02 0.339D+00 0.651D+00 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=8.93D-04 MaxDP=1.83D-02 DE=-2.26D-03 OVMax= 1.43D-02 Cycle 11 Pass 1 IDiag 1: E= -258.641754298284 Delta-E= -0.000238962924 Rises=F Damp=F DIIS: error= 1.87D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -258.641754298284 IErMin=11 ErrMin= 1.87D-04 ErrMax= 1.87D-04 EMaxC= 1.00D-01 BMatC= 1.62D-06 BMatP= 1.05D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.87D-03 Coeff-Com: 0.462D-03-0.446D-03 0.614D-04-0.612D-06-0.259D-02 0.127D-03 Coeff-Com: -0.266D-02 0.692D-03 0.281D-01 0.270D-01 0.949D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.462D-03-0.445D-03 0.613D-04-0.611D-06-0.258D-02 0.126D-03 Coeff: -0.265D-02 0.691D-03 0.281D-01 0.270D-01 0.949D+00 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=1.35D-04 MaxDP=3.26D-03 DE=-2.39D-04 OVMax= 2.25D-03 Cycle 12 Pass 1 IDiag 1: E= -258.641757310043 Delta-E= -0.000003011759 Rises=F Damp=F DIIS: error= 6.74D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -258.641757310043 IErMin=12 ErrMin= 6.74D-05 ErrMax= 6.74D-05 EMaxC= 1.00D-01 BMatC= 3.25D-07 BMatP= 1.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.314D-03-0.300D-03-0.264D-04 0.123D-04 0.357D-03-0.220D-03 Coeff-Com: -0.185D-02-0.385D-05-0.198D-01-0.331D-03 0.139D+00 0.882D+00 Coeff: 0.314D-03-0.300D-03-0.264D-04 0.123D-04 0.357D-03-0.220D-03 Coeff: -0.185D-02-0.385D-05-0.198D-01-0.331D-03 0.139D+00 0.882D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=6.51D-05 MaxDP=1.20D-03 DE=-3.01D-06 OVMax= 9.94D-04 Cycle 13 Pass 1 IDiag 1: E= -258.641757999311 Delta-E= -0.000000689268 Rises=F Damp=F DIIS: error= 3.99D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -258.641757999311 IErMin=13 ErrMin= 3.99D-05 ErrMax= 3.99D-05 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 3.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-04-0.341D-04-0.131D-05 0.553D-05 0.222D-03-0.510D-04 Coeff-Com: -0.408D-03 0.263D-03-0.521D-02 0.962D-02-0.119D+00-0.716D-01 Coeff-Com: 0.119D+01 Coeff: 0.220D-04-0.341D-04-0.131D-05 0.553D-05 0.222D-03-0.510D-04 Coeff: -0.408D-03 0.263D-03-0.521D-02 0.962D-02-0.119D+00-0.716D-01 Coeff: 0.119D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=4.16D-05 MaxDP=7.36D-04 DE=-6.89D-07 OVMax= 8.23D-04 Cycle 14 Pass 1 IDiag 1: E= -258.641758241334 Delta-E= -0.000000242023 Rises=F Damp=F DIIS: error= 9.42D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -258.641758241334 IErMin=14 ErrMin= 9.42D-06 ErrMax= 9.42D-06 EMaxC= 1.00D-01 BMatC= 4.88D-09 BMatP= 1.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-05-0.147D-05 0.151D-06 0.102D-06 0.841D-05-0.109D-06 Coeff-Com: 0.687D-04-0.217D-04 0.113D-02-0.187D-02-0.114D-01-0.714D-01 Coeff-Com: 0.178D+00 0.905D+00 Coeff: 0.101D-05-0.147D-05 0.151D-06 0.102D-06 0.841D-05-0.109D-06 Coeff: 0.687D-04-0.217D-04 0.113D-02-0.187D-02-0.114D-01-0.714D-01 Coeff: 0.178D+00 0.905D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=6.57D-06 MaxDP=1.72D-04 DE=-2.42D-07 OVMax= 1.34D-04 Cycle 15 Pass 1 IDiag 1: E= -258.641758253946 Delta-E= -0.000000012612 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -258.641758253946 IErMin=15 ErrMin= 1.40D-06 ErrMax= 1.40D-06 EMaxC= 1.00D-01 BMatC= 1.31D-10 BMatP= 4.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.418D-06-0.124D-06 0.129D-07-0.878D-07-0.795D-05 0.430D-05 Coeff-Com: 0.464D-04-0.451D-04 0.727D-03-0.139D-02 0.590D-02-0.211D-01 Coeff-Com: -0.258D-01 0.215D+00 0.827D+00 Coeff: 0.418D-06-0.124D-06 0.129D-07-0.878D-07-0.795D-05 0.430D-05 Coeff: 0.464D-04-0.451D-04 0.727D-03-0.139D-02 0.590D-02-0.211D-01 Coeff: -0.258D-01 0.215D+00 0.827D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.54D-06 MaxDP=3.69D-05 DE=-1.26D-08 OVMax= 3.15D-05 Cycle 16 Pass 1 IDiag 1: E= -258.641758254308 Delta-E= -0.000000000363 Rises=F Damp=F DIIS: error= 4.01D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -258.641758254308 IErMin=16 ErrMin= 4.01D-07 ErrMax= 4.01D-07 EMaxC= 1.00D-01 BMatC= 1.12D-11 BMatP= 1.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-06-0.189D-06 0.637D-09-0.193D-07-0.513D-06-0.149D-06 Coeff-Com: -0.580D-05 0.476D-05-0.775D-04 0.433D-04 0.871D-03-0.673D-04 Coeff-Com: -0.719D-02-0.359D-01 0.385D-01 0.100D+01 Coeff: 0.241D-06-0.189D-06 0.637D-09-0.193D-07-0.513D-06-0.149D-06 Coeff: -0.580D-05 0.476D-05-0.775D-04 0.433D-04 0.871D-03-0.673D-04 Coeff: -0.719D-02-0.359D-01 0.385D-01 0.100D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=4.00D-07 MaxDP=5.10D-06 DE=-3.63D-10 OVMax= 7.11D-06 Cycle 17 Pass 1 IDiag 1: E= -258.641758254337 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 3.06D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -258.641758254337 IErMin=17 ErrMin= 3.06D-08 ErrMax= 3.06D-08 EMaxC= 1.00D-01 BMatC= 8.44D-14 BMatP= 1.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.342D-09-0.118D-07-0.207D-08 0.534D-08 0.740D-07-0.341D-07 Coeff-Com: -0.235D-06 0.316D-07 0.330D-05 0.366D-04-0.399D-04-0.968D-04 Coeff-Com: 0.161D-02 0.714D-04-0.106D-01-0.163D+00 0.117D+01 Coeff: 0.342D-09-0.118D-07-0.207D-08 0.534D-08 0.740D-07-0.341D-07 Coeff: -0.235D-06 0.316D-07 0.330D-05 0.366D-04-0.399D-04-0.968D-04 Coeff: 0.161D-02 0.714D-04-0.106D-01-0.163D+00 0.117D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=5.87D-08 MaxDP=7.13D-07 DE=-2.82D-11 OVMax= 8.13D-07 Cycle 18 Pass 1 IDiag 1: E= -258.641758254337 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.48D-09 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -258.641758254337 IErMin=18 ErrMin= 8.48D-09 ErrMax= 8.48D-09 EMaxC= 1.00D-01 BMatC= 5.55D-15 BMatP= 8.44D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-1.73D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-1.73D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.76D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.348D-08 0.335D-07 0.264D-08 0.135D-06-0.150D-06 0.174D-05 Coeff-Com: 0.128D-05-0.149D-04-0.309D-04 0.387D-03 0.213D-03-0.318D-03 Coeff-Com: -0.343D-01 0.936D-01 0.940D+00 Coeff: -0.348D-08 0.335D-07 0.264D-08 0.135D-06-0.150D-06 0.174D-05 Coeff: 0.128D-05-0.149D-04-0.309D-04 0.387D-03 0.213D-03-0.318D-03 Coeff: -0.343D-01 0.936D-01 0.940D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=7.32D-09 MaxDP=8.62D-08 DE= 0.00D+00 OVMax= 1.29D-07 SCF Done: E(RB+HF-LYP) = -258.641758254 A.U. after 18 cycles Convg = 0.7320D-08 -V/T = 2.5521 S**2 = 0.0000 KE= 1.666367194938D+02 PE=-7.485092531817D+02 EE= 2.460992450765D+02 Leave Link 502 at Mon Jun 2 09:00:52 2008, MaxMem= 1468006400 cpu: 6.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. 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4PY 0.86447 37 4PZ 0.00000 0.84157 38 5PX 0.00000 -0.09066 0.13323 39 5PY 0.41391 0.00000 0.00000 0.20552 40 5PZ 0.00000 0.34077 -0.05948 0.00000 0.15322 Full Mulliken population analysis: 1 2 3 4 5 1 1 Ag 1S 1.97727 2 2S 0.00451 0.45205 3 3S 0.00569 0.33336 0.54754 4 4PX 0.00000 0.00000 0.00000 1.99707 5 4PY 0.00000 0.00000 0.00000 0.00000 2.00093 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00180 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00417 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 -0.00020 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.00571 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 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-0.01396 -0.01848 -0.00003 0.00000 6 7 8 9 10 6 4PZ 2.01744 7 5PX 0.00000 0.00259 8 5PY 0.00000 0.00000 0.03915 9 5PZ 0.00095 0.00000 0.00000 0.08335 10 6PX 0.00000 0.00003 0.00000 0.00000 0.00642 11 6PY 0.00000 0.00000 -0.18780 0.00000 0.00000 12 6PZ -0.00254 0.00000 0.00000 -0.11865 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00002 0.00000 0.00000 -0.00118 0.00000 24 2S -0.00160 0.00000 0.00000 0.02009 0.00000 25 3S -0.00968 0.00000 0.00000 -0.00723 0.00000 26 4PX 0.00000 0.00460 0.00000 0.00000 0.00222 27 4PY 0.00000 0.00000 -0.00723 0.00000 0.00000 28 4PZ -0.00363 0.00000 0.00000 0.01468 0.00000 29 5PX 0.00000 0.00023 0.00000 0.00000 0.00514 30 5PY 0.00000 0.00000 -0.01005 0.00000 0.00000 31 5PZ -0.00167 0.00000 0.00000 -0.00566 0.00000 32 3 O 1S 0.00000 0.00001 0.00000 0.00001 -0.00005 33 2S 0.00000 -0.00020 0.00000 -0.00019 0.00060 34 3S 0.00006 -0.00096 0.00000 -0.00134 0.00168 35 4PX 0.00000 -0.00019 0.00000 0.00055 -0.00005 36 4PY 0.00000 0.00000 0.00102 0.00000 0.00000 37 4PZ 0.00000 0.00110 0.00000 -0.00455 -0.00013 38 5PX 0.00021 -0.00031 0.00000 0.00244 -0.00049 39 5PY 0.00000 0.00000 0.00447 0.00000 0.00000 40 5PZ -0.00028 0.00178 0.00000 -0.01108 -0.00047 11 12 13 14 15 11 6PY 2.09083 12 6PZ 0.00000 0.62611 13 7D 0 0.00000 0.00000 1.42623 14 7D+1 0.00000 0.00000 0.00000 1.50639 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.47812 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.15860 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.17460 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.17181 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 -0.00183 0.00000 0.00000 0.00000 24 2S 0.00000 0.01673 -0.00005 0.00000 0.00000 25 3S 0.00000 0.16019 -0.00360 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00085 0.00000 27 4PY 0.03441 0.00000 0.00000 0.00000 0.00304 28 4PZ 0.00000 0.00284 0.01608 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00360 0.00000 30 5PY 0.06310 0.00000 0.00000 0.00000 0.00393 31 5PZ 0.00000 -0.00889 0.00111 0.00000 0.00000 32 3 O 1S 0.00000 0.00008 0.00000 0.00000 0.00000 33 2S 0.00000 -0.00218 0.00000 0.00000 0.00000 34 3S 0.00000 -0.00403 0.00018 -0.00022 0.00000 35 4PX 0.00000 -0.00291 0.00001 0.00000 0.00000 36 4PY -0.00972 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00122 -0.00004 -0.00002 0.00000 38 5PX 0.00000 -0.00792 0.00075 0.00000 0.00000 39 5PY -0.04119 0.00000 0.00000 0.00000 -0.00047 40 5PZ 0.00000 0.00405 -0.00178 -0.00092 0.00000 16 17 18 19 20 16 7D+2 1.52867 17 7D-2 0.00000 1.52869 18 8D 0 0.00000 0.00000 0.10250 19 8D+1 0.00000 0.00000 0.00000 0.11294 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.11146 21 8D+2 0.17783 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.17790 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 -0.00015 0.00000 0.00000 24 2S 0.00000 0.00000 0.00210 0.00000 0.00000 25 3S 0.00000 0.00000 -0.01118 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00278 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00636 28 4PZ 0.00000 0.00000 0.01281 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00565 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 0.00646 31 5PZ 0.00000 0.00000 0.00006 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 -0.00002 0.00001 0.00000 33 2S 0.00000 0.00000 0.00035 -0.00020 0.00000 34 3S 0.00001 0.00000 0.00157 -0.00188 0.00000 35 4PX 0.00000 0.00000 0.00108 0.00000 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 -0.00041 37 4PZ 0.00000 0.00000 -0.00198 -0.00043 0.00000 38 5PX 0.00000 0.00000 0.00375 -0.00002 0.00000 39 5PY 0.00000 0.00001 0.00000 0.00000 -0.00246 40 5PZ 0.00002 0.00000 -0.00663 -0.00171 0.00000 21 22 23 24 25 21 8D+2 0.11532 22 8D-2 0.00000 0.11532 23 2 C 1S 0.00000 0.00000 2.09315 24 2S 0.00000 0.00000 -0.04965 0.50062 25 3S 0.00000 0.00000 -0.03796 0.33458 0.59153 26 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 -0.00015 0.00157 33 2S 0.00000 0.00000 -0.00014 0.00107 -0.01988 34 3S 0.00005 0.00000 0.00229 -0.04135 -0.06438 35 4PX 0.00000 0.00000 -0.00202 0.03530 -0.01877 36 4PY 0.00000 0.00001 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00000 -0.00166 0.02670 0.00374 38 5PX 0.00002 0.00000 -0.00118 0.01342 -0.03342 39 5PY 0.00000 0.00012 0.00000 0.00000 0.00000 40 5PZ 0.00006 0.00000 -0.00149 0.01396 0.01096 26 27 28 29 30 26 4PX 0.53369 27 4PY 0.00000 0.34162 28 4PZ 0.00000 0.00000 0.46984 29 5PX 0.03958 0.00000 0.00000 0.04955 30 5PY 0.00000 0.05155 0.00000 0.00000 0.03018 31 5PZ 0.00000 0.00000 -0.00210 0.00000 0.00000 32 3 O 1S -0.00269 0.00000 -0.00168 -0.00035 0.00000 33 2S 0.03470 0.00000 0.02074 0.00632 0.00000 34 3S 0.01889 0.00000 0.00843 0.01786 0.00000 35 4PX 0.02430 0.00000 0.09473 0.00208 0.00000 36 4PY 0.00000 0.05233 0.00000 0.00000 0.01136 37 4PZ 0.09342 0.00000 0.00065 -0.00333 0.00000 38 5PX -0.00127 0.00000 0.03695 0.00004 0.00000 39 5PY 0.00000 0.05078 0.00000 0.00000 0.01061 40 5PZ 0.03465 0.00000 0.00250 -0.00480 0.00000 31 32 33 34 35 31 5PZ 0.02534 32 3 O 1S -0.00003 2.11663 33 2S 0.00135 -0.06891 0.58227 34 3S 0.00693 -0.04510 0.40966 0.51128 35 4PX 0.00212 0.00000 0.00000 0.00000 0.84548 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.01265 0.00000 0.00000 0.00000 0.00000 38 5PX 0.00502 0.00000 0.00000 0.00000 0.15913 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.02222 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.86447 37 4PZ 0.00000 0.84157 38 5PX 0.00000 0.00000 0.13323 39 5PY 0.20944 0.00000 0.00000 0.20552 40 5PZ 0.00000 0.17243 0.00000 0.00000 0.15322 Gross orbital populations: 1 1 1 Ag 1S 1.98772 2 2S 0.77529 3 3S 0.73843 4 4PX 1.99807 5 4PY 1.99843 6 4PZ 1.99927 7 5PX 0.01049 8 5PY -0.15626 9 5PZ -0.02781 10 6PX 0.01470 11 6PY 1.94391 12 6PZ 0.66226 13 7D 0 1.59751 14 7D+1 1.68428 15 7D-1 1.65642 16 7D+2 1.70652 17 7D-2 1.70660 18 8D 0 0.26288 19 8D+1 0.29174 20 8D-1 0.29321 21 8D+2 0.29327 22 8D-2 0.29335 23 2 C 1S 1.99843 24 2S 0.87760 25 3S 0.75412 26 4PX 0.78548 27 4PY 0.53257 28 4PZ 0.71969 29 5PX 0.12123 30 5PY 0.16644 31 5PZ 0.01144 32 3 O 1S 1.99921 33 2S 0.96748 34 3S 0.82560 35 4PX 1.14241 36 4PY 1.12849 37 4PZ 1.13147 38 5PX 0.31720 39 5PY 0.43685 40 5PZ 0.35402 Condensed to atoms (all electrons): 1 2 3 1 Ag 21.659039 0.177495 -0.106270 2 C 0.177495 5.307488 0.482028 3 O -0.106270 0.482028 7.926969 Mulliken atomic charges: 1 1 Ag -2.730263 2 C 0.032990 3 O -0.302726 Sum of Mulliken charges= -3.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -2.730263 2 C 0.032990 3 O -0.302726 Sum of Mulliken charges= -3.00000 Electronic spatial extent (au): = 563.9147 Charge= -3.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5804 Y= 0.0000 Z= 0.5285 Tot= 1.6665 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.1273 YY= -122.0018 ZZ= -100.2574 XY= 0.0000 XZ= -1.4889 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 25.3349 YY= -23.5396 ZZ= -1.7953 XY= 0.0000 XZ= -1.4889 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.8080 YYY= 0.0000 ZZZ= -82.8795 XYY= -6.0963 XXY= 0.0000 XXZ= -20.4844 XZZ= -18.1843 YZZ= 0.0000 YYZ= -13.2412 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -396.5920 YYYY= -1259.8171 ZZZZ= -1171.8159 XXXY= 0.0000 XXXZ= -34.4868 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -67.8989 ZZZY= 0.0000 XXYY= -275.3944 XXZZ= -261.5982 YYZZ= -383.7129 XXYZ= 0.0000 YYXZ= -8.2504 ZZXY= 0.0000 N-N= 7.713153035706D+01 E-N=-7.485092517693D+02 KE= 1.666367194938D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.76183 29.12496 2 O -9.86637 15.97259 3 O -3.16033 1.75297 4 O -1.80590 2.77847 5 O -1.79429 2.78109 6 O -1.79312 2.78155 7 O -0.66270 2.76574 8 O -0.11848 2.36894 9 O -0.00774 2.00538 10 O 0.01290 1.91957 11 O 0.02939 1.97616 12 O 0.11536 3.34213 13 O 0.11627 3.32485 14 O 0.12449 3.38055 15 O 0.12477 3.38763 16 O 0.15077 2.78608 17 O 0.29036 0.57987 18 O 0.32186 0.28984 19 V 0.34634 0.14846 20 V 0.36857 0.74063 21 V 0.38852 1.03860 22 V 0.38983 1.57361 23 V 0.49147 0.49226 24 V 0.52060 0.57048 25 V 0.52921 0.60440 26 V 0.62948 1.26419 27 V 0.71709 1.56557 28 V 0.75760 1.36893 29 V 0.90350 2.13055 30 V 1.01320 2.44384 31 V 1.02405 2.02910 32 V 1.02618 2.05356 33 V 1.04705 2.58514 34 V 1.08434 2.30214 35 V 1.13533 3.25421 36 V 1.16995 2.49240 37 V 1.20271 2.36072 38 V 1.29017 2.55917 39 V 2.10847 4.08307 40 V 2.75345 1.57469 Total kinetic energy from orbitals= 1.666367194938D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 09:00:53 2008, MaxMem= 1468006400 cpu: 1.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l607.exe) ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /BNDIDX / : Print bond indices based on the NAO density matrix Analyzing the SCF density Job title: Ag1CONBOm3 Storage needed: 5014 in NPA, 6551 in NBO (1468006337 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Ag 1 S Cor( 4S) 1.99734 -3.12391 2 Ag 1 S Val( 5S) 1.29422 0.28610 3 Ag 1 S Ryd( 6S) 0.00464 1.33093 4 Ag 1 px Cor( 4p) 1.99944 -1.79360 5 Ag 1 px Val( 5p) 0.01468 0.35072 6 Ag 1 px Ryd( 6p) 0.00048 0.52165 7 Ag 1 py Cor( 4p) 1.99965 -1.79222 8 Ag 1 py Val( 5p) 1.75552 0.33198 9 Ag 1 py Ryd( 6p) 0.00084 0.52506 10 Ag 1 pz Cor( 4p) 1.99626 -1.79619 11 Ag 1 pz Val( 5p) 0.63174 0.35116 12 Ag 1 pz Ryd( 6p) 0.00656 0.78789 13 Ag 1 dxy Val( 4d) 1.99992 0.12455 14 Ag 1 dxy Ryd( 5d) 0.00003 1.03518 15 Ag 1 dxz Val( 4d) 1.97986 0.11653 16 Ag 1 dxz Ryd( 5d) 0.00012 1.17656 17 Ag 1 dyz Val( 4d) 1.95397 0.12006 18 Ag 1 dyz Ryd( 5d) 0.00012 1.11318 19 Ag 1 dx2y2 Val( 4d) 1.99979 0.12458 20 Ag 1 dx2y2 Ryd( 5d) 0.00008 1.03992 21 Ag 1 dz2 Val( 4d) 1.89264 0.11693 22 Ag 1 dz2 Ryd( 5d) 0.00115 1.64457 23 C 2 S Cor( 1S) 1.99982 -9.76281 24 C 2 S Val( 2S) 1.51868 -0.00443 25 C 2 S Ryd( 3S) 0.01612 1.26913 26 C 2 px Val( 2p) 0.83491 0.36954 27 C 2 px Ryd( 3p) 0.01264 0.76957 28 C 2 py Val( 2p) 0.68736 0.30186 29 C 2 py Ryd( 3p) 0.00085 0.74753 30 C 2 pz Val( 2p) 0.77861 0.31913 31 C 2 pz Ryd( 3p) 0.00995 1.02456 32 O 3 S Cor( 1S) 1.99986 -18.53276 33 O 3 S Val( 2S) 1.73804 -0.53978 34 O 3 S Ryd( 3S) 0.00175 2.05875 35 O 3 px Val( 2p) 1.63614 0.06971 36 O 3 px Ryd( 3p) 0.00181 1.09164 37 O 3 py Val( 2p) 1.60052 0.11295 38 O 3 py Ryd( 3p) 0.00122 1.11966 39 O 3 pz Val( 2p) 1.63008 0.08027 40 O 3 pz Ryd( 3p) 0.00259 1.12641 [ 28 electrons found in the effective core potential] WARNING: 2 low occupancy (<1.9990e) core orbitals found on Ag 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Ag 1 -2.52906 35.99270 13.52233 0.01403 49.52906 C 2 0.14106 1.99982 3.81956 0.03956 5.85894 O 3 -0.61201 1.99986 6.60478 0.00737 8.61201 ======================================================================= * Total * -3.00000 39.99238 23.94667 0.06095 64.00000 Natural Population -------------------------------------------------------- Effective Core 28.00000 Core 11.99238 ( 99.9365% of 12) Valence 23.94667 ( 99.7778% of 24) Natural Minimal Basis 63.93905 ( 99.9048% of 64) Natural Rydberg Basis 0.06095 ( 0.0952% of 64) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Ag 1 [core]5S( 1.29)4d( 9.83)5p( 2.40)6p( 0.01) C 2 [core]2S( 1.52)2p( 2.30)3S( 0.02)3p( 0.02) O 3 [core]2S( 1.74)2p( 4.87)3p( 0.01) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 1.2869 0.3326 2. C 1.2869 0.0000 1.8206 3. O 0.3326 1.8206 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Ag 1.6195 2. C 3.1075 3. O 2.1532 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.8104 -0.0438 2. C 0.8104 0.0000 1.2021 3. O -0.0438 1.2021 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Ag 0.7666 2. C 2.0125 3. O 1.1583 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.9168 0.2349 2. C 0.9168 0.0000 0.4392 3. O 0.2349 0.4392 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Ag 1.1517 2. C 1.3560 3. O 0.6741 NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 63.00822 0.99178 6 4 0 8 2 3 0.33 2(2) 1.90 62.41103 1.58897 6 6 0 6 2 2 0.82 3(3) 1.90 63.00822 0.99178 6 4 0 8 2 3 0.33 4(1) 1.80 63.00822 0.99178 6 4 0 8 2 3 0.33 5(2) 1.80 62.41103 1.58897 6 6 0 6 2 2 0.82 6(3) 1.80 63.00822 0.99178 6 4 0 8 2 3 0.33 7(1) 1.70 63.01275 0.98725 6 3 0 9 1 3 1.29 8(2) 1.70 63.00032 0.99968 6 3 0 9 1 3 0.33 9(3) 1.70 62.61812 1.38188 6 4 0 8 1 3 1.29 10(4) 1.70 63.00032 0.99968 6 3 0 9 1 3 0.33 11(5) 1.70 62.61812 1.38188 6 4 0 8 1 3 1.29 12(6) 1.70 63.00032 0.99968 6 3 0 9 1 3 0.33 13(7) 1.70 62.61812 1.38188 6 4 0 8 1 3 1.29 14(8) 1.70 63.00032 0.99968 6 3 0 9 1 3 0.33 15(9) 1.70 62.61812 1.38188 6 4 0 8 1 3 1.29 16(1) 1.60 62.66212 1.33788 6 2 0 10 0 3 0.82 17(2) 1.60 62.66212 1.33788 6 2 0 10 0 3 0.82 18(1) 1.50 62.24765 1.75235 6 1 0 11 0 3 1.29 19(2) 1.50 62.24765 1.75235 6 1 0 11 0 3 1.29 20(1) 1.70 63.01275 0.98725 6 3 0 9 1 3 1.29 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 2 low occupancy (<1.9990e) core orbitals found on Ag 1 -------------------------------------------------------- Effective Core 28.00000 Core 11.99231 ( 99.936% of 12) Valence Lewis 23.02044 ( 95.918% of 24) ================== ============================ Total Lewis 63.01275 ( 98.457% of 64) ----------------------------------------------------- Valence non-Lewis 0.95893 ( 1.498% of 64) Rydberg non-Lewis 0.02832 ( 0.044% of 64) ================== ============================ Total non-Lewis 0.98725 ( 1.543% of 64) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99994) BD ( 1) C 2 - O 3 ( 23.33%) 0.4830* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0231 0.0000 0.0000 ( 76.67%) 0.8756* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0009 0.0000 0.0000 2. (1.99777) BD ( 2) C 2 - O 3 ( 28.16%) 0.5307* C 2 s( 20.59%)p 3.86( 79.41%) 0.0000 -0.4373 -0.1213 -0.8759 0.0724 0.0000 0.0000 -0.1305 0.0685 ( 71.84%) 0.8476* O 3 s( 33.66%)p 1.97( 66.34%) 0.0000 -0.5796 -0.0255 0.2335 -0.0229 0.0000 0.0000 0.7798 -0.0175 3. (1.99036) BD ( 3) C 2 - O 3 ( 24.46%) 0.4946* C 2 s( 3.24%)p29.82( 96.76%) -0.0002 -0.1652 -0.0718 0.2375 0.0153 0.0000 0.0000 -0.9542 0.0220 ( 75.54%) 0.8691* O 3 s( 7.74%)p11.92( 92.26%) 0.0000 -0.2779 -0.0121 0.8431 -0.0135 0.0000 0.0000 -0.4600 -0.0088 4. (1.99734) CR ( 1)Ag 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 5. (1.99944) CR ( 2)Ag 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99960) CR ( 3)Ag 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99626) CR ( 4)Ag 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99982) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0003 0.0000 9. (1.99986) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 10. (1.99999) LP ( 1)Ag 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0237 0.0005 0.0000 0.0000 0.0000 0.9953 -0.0012 0.0000 0.0000 0.0937 0.0011 0.0000 0.0000 0.0000 0.0000 11. (1.99999) LP ( 2)Ag 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0035 -0.0031 0.0000 -0.0028 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0039 -0.0012 0.0000 0.0000 0.0766 0.0013 0.0000 0.0000 0.9970 -0.0013 0.0071 -0.0015 12. (1.99978) LP ( 3)Ag 1 s( 0.00%)p 1.00( 15.74%)d 5.35( 84.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3964 0.0168 0.0000 0.0000 0.0000 -0.0954 0.0013 0.0000 0.0000 0.9129 -0.0016 0.0000 0.0000 0.0000 0.0000 13. (1.99886) LP ( 4)Ag 1 s( 18.18%)p 0.09( 1.58%)d 4.41( 80.23%) -0.0001 0.4264 0.0073 0.0000 0.0142 -0.0011 0.0000 0.0000 0.0000 -0.0001 -0.1230 0.0219 0.0000 0.0000 0.0322 0.0002 0.0000 0.0000 0.0030 0.0046 -0.8951 0.0075 14. (1.99339) LP ( 5)Ag 1 s( 1.42%)p 1.02( 1.44%)d68.52( 97.14%) -0.0006 0.1189 0.0059 0.0004 0.0236 -0.0041 0.0000 0.0000 0.0000 -0.0003 -0.1174 -0.0052 0.0000 0.0000 -0.9820 -0.0009 0.0000 0.0000 0.0753 0.0002 0.0381 0.0040 15. (1.71061) LP ( 6)Ag 1 s( 0.00%)p 1.00( 84.21%)d 0.19( 15.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0028 0.9176 -0.0125 0.0000 0.0000 0.0000 -0.0155 -0.0019 0.0000 0.0000 0.3970 0.0067 0.0000 0.0000 0.0000 0.0000 16. (1.58333) LP ( 7)Ag 1 s( 52.94%)p 0.50( 26.31%)d 0.39( 20.75%) 0.0000 0.7276 0.0054 0.0000 0.0680 0.0107 0.0000 0.0000 0.0000 0.0000 -0.5082 -0.0087 0.0000 0.0000 0.1658 0.0018 0.0000 0.0000 -0.0161 0.0038 0.4234 0.0208 17. (0.24288) LP*( 8)Ag 1 s( 27.76%)p 2.54( 70.37%)d 0.07( 1.87%) 0.0000 0.5152 -0.1104 0.0000 -0.0666 -0.0009 0.0000 0.0000 0.0000 0.0000 0.8241 0.1417 0.0000 0.0000 -0.0343 0.0016 0.0000 0.0000 -0.0036 0.0015 0.1324 -0.0021 18. (0.00514) LP*( 9)Ag 1 s( 2.31%)p41.29( 95.55%)d 0.92( 2.13%) 0.0000 -0.0158 0.1513 0.0000 0.9575 0.1643 0.0000 0.0000 0.0000 0.0000 0.1031 0.0320 0.0000 0.0000 0.0083 -0.0391 0.0000 0.0000 0.0023 0.0474 -0.0053 -0.1321 19. (1.78365) LP ( 1) C 2 s( 77.50%)p 0.29( 22.50%) -0.0004 0.8800 -0.0244 -0.4015 -0.0228 0.0000 0.0000 -0.2512 -0.0135 20. (1.96275) LP ( 1) O 3 s( 58.62%)p 0.71( 41.38%) -0.0003 0.7655 -0.0171 0.4836 0.0060 0.0000 0.0000 0.4240 0.0090 21. (0.00191) RY*( 1)Ag 1 s( 68.13%)p 0.33( 22.39%)d 0.14( 9.48%) 0.0000 0.0067 0.8254 0.0000 -0.1151 -0.0599 0.0000 0.0000 0.0000 0.0000 0.0169 0.4548 0.0000 0.0000 0.0009 -0.2218 0.0000 0.0000 0.0030 -0.0448 0.0185 0.2079 22. (0.00034) RY*( 2)Ag 1 s( 1.54%)p43.31( 66.71%)d20.61( 31.75%) 0.0000 0.0394 0.1177 0.0000 0.1590 -0.5679 0.0000 0.0000 0.0000 0.0000 0.1007 -0.5561 0.0000 0.0000 0.0049 -0.1049 0.0000 0.0000 -0.0002 0.0051 0.0003 0.5535 23. (0.00010) RY*( 3)Ag 1 s( 19.97%)p 2.05( 41.02%)d 1.95( 39.00%) 24. (0.00006) RY*( 4)Ag 1 s( 0.00%)p 1.00( 17.76%)d 4.63( 82.24%) 25. (0.00000) RY*( 5)Ag 1 s( 0.00%)p 1.00( 27.60%)d 2.62( 72.40%) 26. (0.00000) RY*( 6)Ag 1 s( 6.62%)p 0.10( 0.64%)d14.02( 92.74%) 27. (0.00000) RY*( 7)Ag 1 s( 0.86%)p85.69( 73.61%)d29.72( 25.53%) 28. (0.00000) RY*( 8)Ag 1 s( 0.26%)p 1.39( 0.37%)d99.99( 99.37%) 29. (0.00000) RY*( 9)Ag 1 s( 0.00%)p 1.00( 54.63%)d 0.83( 45.37%) 30. (0.01603) RY*( 1) C 2 s( 19.60%)p 4.10( 80.40%) 0.0000 -0.0837 0.4347 -0.1086 -0.7042 0.0000 0.0000 -0.0690 -0.5400 31. (0.00375) RY*( 2) C 2 s( 7.41%)p12.50( 92.59%) 0.0000 -0.0053 0.2721 -0.0259 0.6895 0.0000 0.0000 -0.0304 -0.6701 32. (0.00113) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0231 0.9997 0.0000 0.0000 33. (0.00110) RY*( 4) C 2 s( 71.66%)p 0.40( 28.34%) 0.0000 -0.0066 0.8465 -0.0528 0.1510 0.0000 0.0000 -0.0617 0.5040 34. (0.00246) RY*( 1) O 3 s( 0.57%)p99.99( 99.43%) 0.0000 0.0054 0.0753 0.0027 0.5070 0.0000 0.0000 0.0012 -0.8586 35. (0.00120) RY*( 2) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0009 1.0000 0.0000 0.0000 36. (0.00019) RY*( 3) O 3 s( 1.44%)p68.27( 98.56%) 0.0000 -0.0289 0.1166 0.0183 0.8502 0.0000 0.0000 0.0133 0.5121 37. (0.00005) RY*( 4) O 3 s( 97.97%)p 0.02( 2.03%) 38. (0.28768) BD*( 1) C 2 - O 3 ( 76.67%) 0.8756* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0231 0.0000 0.0000 ( 23.33%) -0.4830* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0009 0.0000 0.0000 39. (0.07415) BD*( 2) C 2 - O 3 ( 71.84%) 0.8476* C 2 s( 20.59%)p 3.86( 79.41%) 0.0000 -0.4373 -0.1213 -0.8759 0.0724 0.0000 0.0000 -0.1305 0.0685 ( 28.16%) -0.5307* O 3 s( 33.66%)p 1.97( 66.34%) 0.0000 -0.5796 -0.0255 0.2335 -0.0229 0.0000 0.0000 0.7798 -0.0175 40. (0.34908) BD*( 3) C 2 - O 3 ( 75.54%) 0.8691* C 2 s( 3.24%)p29.82( 96.76%) -0.0002 -0.1652 -0.0718 0.2375 0.0153 0.0000 0.0000 -0.9542 0.0220 ( 24.46%) -0.4946* O 3 s( 7.74%)p11.92( 92.26%) 0.0000 -0.2779 -0.0121 0.8431 -0.0135 0.0000 0.0000 -0.4600 -0.0088 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 2 - O 3 50.4 0.0 90.0 90.0 90.0 90.0 90.0 90.0 2. BD ( 2) C 2 - O 3 50.4 0.0 85.6 0.0 35.2 164.6 180.0 34.9 3. BD ( 3) C 2 - O 3 50.4 0.0 15.2 180.0 65.5 60.5 180.0 69.1 15. LP ( 6)Ag 1 -- -- 90.0 90.0 -- -- -- -- 16. LP ( 7)Ag 1 -- -- 171.3 0.0 -- -- -- -- 17. LP*( 8)Ag 1 -- -- 4.0 180.0 -- -- -- -- 20. LP ( 1) O 3 -- -- 48.5 0.0 -- -- -- -- 38. BD*( 1) C 2 - O 3 50.4 0.0 90.0 90.0 90.0 90.0 90.0 90.0 40. BD*( 3) C 2 - O 3 50.4 0.0 15.2 180.0 65.5 60.5 180.0 69.1 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 4. CR ( 1)Ag 1 / 17. LP*( 8)Ag 1 3.65 3.49 0.107 13. LP ( 4)Ag 1 / 17. LP*( 8)Ag 1 0.53 0.23 0.011 16. LP ( 7)Ag 1 / 17. LP*( 8)Ag 1 3.64 0.11 0.019 16. LP ( 7)Ag 1 / 23. RY*( 3)Ag 1 0.60 1.63 0.031 17. LP*( 8)Ag 1 / 18. LP*( 9)Ag 1 1.41 0.06 0.022 17. LP*( 8)Ag 1 / 21. RY*( 1)Ag 1 0.57 0.34 0.035 17. LP*( 8)Ag 1 / 23. RY*( 3)Ag 1 2.44 1.52 0.156 from unit 1 to unit 2 4. CR ( 1)Ag 1 / 30. RY*( 1) C 2 0.49 3.92 0.039 4. CR ( 1)Ag 1 / 31. RY*( 2) C 2 0.73 3.93 0.048 4. CR ( 1)Ag 1 / 33. RY*( 4) C 2 0.25 4.55 0.030 4. CR ( 1)Ag 1 / 40. BD*( 3) C 2 - O 3 10.10 3.61 0.187 5. CR ( 2)Ag 1 / 30. RY*( 1) C 2 0.06 2.59 0.012 5. CR ( 2)Ag 1 / 39. BD*( 2) C 2 - O 3 0.55 2.62 0.035 6. CR ( 3)Ag 1 / 38. BD*( 1) C 2 - O 3 0.63 2.19 0.036 7. CR ( 4)Ag 1 / 30. RY*( 1) C 2 0.09 2.59 0.014 7. CR ( 4)Ag 1 / 31. RY*( 2) C 2 0.18 2.60 0.019 7. CR ( 4)Ag 1 / 39. BD*( 2) C 2 - O 3 0.11 2.62 0.015 7. CR ( 4)Ag 1 / 40. BD*( 3) C 2 - O 3 3.34 2.28 0.086 12. LP ( 3)Ag 1 / 32. RY*( 3) C 2 0.13 0.59 0.008 12. LP ( 3)Ag 1 / 38. BD*( 1) C 2 - O 3 3.65 0.25 0.029 13. LP ( 4)Ag 1 / 33. RY*( 4) C 2 0.74 1.29 0.027 13. LP ( 4)Ag 1 / 39. BD*( 2) C 2 - O 3 0.45 0.69 0.016 13. LP ( 4)Ag 1 / 40. BD*( 3) C 2 - O 3 1.46 0.35 0.022 14. LP ( 5)Ag 1 / 39. BD*( 2) C 2 - O 3 2.96 0.70 0.041 14. LP ( 5)Ag 1 / 40. BD*( 3) C 2 - O 3 0.12 0.36 0.007 15. LP ( 6)Ag 1 / 32. RY*( 3) C 2 0.78 0.44 0.018 15. LP ( 6)Ag 1 / 35. RY*( 2) O 3 0.08 0.82 0.008 15. LP ( 6)Ag 1 / 38. BD*( 1) C 2 - O 3 25.05 0.10 0.044 16. LP ( 7)Ag 1 / 30. RY*( 1) C 2 0.21 0.53 0.011 16. LP ( 7)Ag 1 / 31. RY*( 2) C 2 0.13 0.54 0.008 16. LP ( 7)Ag 1 / 33. RY*( 4) C 2 0.12 1.17 0.012 16. LP ( 7)Ag 1 / 39. BD*( 2) C 2 - O 3 0.39 0.56 0.015 16. LP ( 7)Ag 1 / 40. BD*( 3) C 2 - O 3 34.79 0.23 0.080 17. LP*( 8)Ag 1 / 30. RY*( 1) C 2 0.32 0.42 0.029 17. LP*( 8)Ag 1 / 31. RY*( 2) C 2 0.52 0.43 0.038 17. LP*( 8)Ag 1 / 33. RY*( 4) C 2 0.11 1.06 0.028 17. LP*( 8)Ag 1 / 34. RY*( 1) O 3 0.12 0.82 0.025 17. LP*( 8)Ag 1 / 36. RY*( 3) O 3 0.09 0.70 0.020 17. LP*( 8)Ag 1 / 39. BD*( 2) C 2 - O 3 0.33 0.45 0.028 17. LP*( 8)Ag 1 / 40. BD*( 3) C 2 - O 3 2.35 0.11 0.027 from unit 2 to unit 1 2. BD ( 2) C 2 - O 3 / 17. LP*( 8)Ag 1 5.86 0.90 0.069 2. BD ( 2) C 2 - O 3 / 18. LP*( 9)Ag 1 0.07 0.96 0.007 2. BD ( 2) C 2 - O 3 / 21. RY*( 1)Ag 1 0.14 1.24 0.012 2. BD ( 2) C 2 - O 3 / 22. RY*( 2)Ag 1 0.15 1.34 0.013 3. BD ( 3) C 2 - O 3 / 17. LP*( 8)Ag 1 0.11 0.49 0.007 3. BD ( 3) C 2 - O 3 / 18. LP*( 9)Ag 1 0.12 0.55 0.007 3. BD ( 3) C 2 - O 3 / 21. RY*( 1)Ag 1 0.27 0.83 0.013 3. BD ( 3) C 2 - O 3 / 22. RY*( 2)Ag 1 0.35 0.93 0.016 8. CR ( 1) C 2 / 17. LP*( 8)Ag 1 6.37 10.13 0.242 9. CR ( 1) O 3 / 17. LP*( 8)Ag 1 1.00 18.90 0.131 9. CR ( 1) O 3 / 18. LP*( 9)Ag 1 0.08 18.96 0.035 19. LP ( 1) C 2 / 17. LP*( 8)Ag 1 73.47 0.39 0.152 19. LP ( 1) C 2 / 18. LP*( 9)Ag 1 0.52 0.45 0.014 19. LP ( 1) C 2 / 21. RY*( 1)Ag 1 0.39 0.73 0.016 19. LP ( 1) C 2 / 22. RY*( 2)Ag 1 0.08 0.83 0.007 19. LP ( 1) C 2 / 23. RY*( 3)Ag 1 2.06 1.91 0.059 19. LP ( 1) C 2 / 26. RY*( 6)Ag 1 0.18 1.24 0.014 20. LP ( 1) O 3 / 17. LP*( 8)Ag 1 5.95 0.67 0.059 20. LP ( 1) O 3 / 18. LP*( 9)Ag 1 0.83 0.72 0.022 20. LP ( 1) O 3 / 23. RY*( 3)Ag 1 0.07 2.19 0.011 38. BD*( 1) C 2 - O 3 / 25. RY*( 5)Ag 1 0.06 0.51 0.013 38. BD*( 1) C 2 - O 3 / 29. RY*( 9)Ag 1 0.10 0.36 0.014 40. BD*( 3) C 2 - O 3 / 21. RY*( 1)Ag 1 0.21 0.22 0.014 40. BD*( 3) C 2 - O 3 / 23. RY*( 3)Ag 1 0.46 1.40 0.054 within unit 2 2. BD ( 2) C 2 - O 3 / 30. RY*( 1) C 2 1.31 1.33 0.037 3. BD ( 3) C 2 - O 3 / 40. BD*( 3) C 2 - O 3 1.40 0.60 0.028 8. CR ( 1) C 2 / 36. RY*( 3) O 3 0.63 10.83 0.074 9. CR ( 1) O 3 / 30. RY*( 1) C 2 5.06 19.33 0.280 19. LP ( 1) C 2 / 40. BD*( 3) C 2 - O 3 2.55 0.51 0.033 20. LP ( 1) O 3 / 30. RY*( 1) C 2 12.44 1.09 0.105 38. BD*( 1) C 2 - O 3 / 32. RY*( 3) C 2 2.81 0.34 0.073 38. BD*( 1) C 2 - O 3 / 35. RY*( 2) O 3 1.37 0.72 0.074 40. BD*( 3) C 2 - O 3 / 30. RY*( 1) C 2 3.95 0.31 0.073 40. BD*( 3) C 2 - O 3 / 31. RY*( 2) C 2 3.76 0.32 0.073 40. BD*( 3) C 2 - O 3 / 34. RY*( 1) O 3 1.61 0.70 0.071 40. BD*( 3) C 2 - O 3 / 36. RY*( 3) O 3 1.25 0.58 0.057 40. BD*( 3) C 2 - O 3 / 37. RY*( 4) O 3 0.85 1.53 0.077 40. BD*( 3) C 2 - O 3 / 39. BD*( 2) C 2 - O 3 39.49 0.34 0.224 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Ag) 4. CR ( 1)Ag 1 1.99734 -3.12396 40(r),17(g),31(r),30(r) 33(r) 5. CR ( 2)Ag 1 1.99944 -1.79360 39(r),30(r) 6. CR ( 3)Ag 1 1.99960 -1.79229 38(r) 7. CR ( 4)Ag 1 1.99626 -1.79619 40(r),31(r),39(r),30(r) 10. LP ( 1)Ag 1 1.99999 0.12426 11. LP ( 2)Ag 1 1.99999 0.12425 12. LP ( 3)Ag 1 1.99978 0.15035 38(r),32(r) 13. LP ( 4)Ag 1 1.99886 0.13852 40(r),33(r),17(g),39(r) 14. LP ( 5)Ag 1 1.99339 0.12194 39(r),40(r) 15. LP ( 6)Ag 1 1.71061 0.30171 38(r),32(r),35(r) 16. LP ( 7)Ag 1 1.58333 0.26060 40(r),17(g),23(g),39(r) 30(r),31(r),33(r) 17. LP*( 8)Ag 1 0.24288 0.37100 23(g),18(g),40(r),21(g) 31(r),30(r),39(r),34(r) 33(r),36(r) 18. LP*( 9)Ag 1 0.00514 0.42646 21. RY*( 1)Ag 1 0.00191 0.70735 22. RY*( 2)Ag 1 0.00034 0.80876 23. RY*( 3)Ag 1 0.00010 1.88660 24. RY*( 4)Ag 1 0.00006 1.00362 25. RY*( 5)Ag 1 0.00000 0.91205 26. RY*( 6)Ag 1 0.00000 1.21695 27. RY*( 7)Ag 1 0.00000 0.74044 28. RY*( 8)Ag 1 0.00000 1.04473 29. RY*( 9)Ag 1 0.00000 0.75809 ------------------------------- Total Lewis 49.27861 ( 99.4944%) Valence non-Lewis 0.24802 ( 0.5008%) Rydberg non-Lewis 0.00242 ( 0.0049%) ------------------------------- Total unit 1 49.52905 (100.0000%) Charge unit 1 -2.52905 Molecular unit 2 (CO) 1. BD ( 1) C 2 - O 3 1.99994 0.01693 2. BD ( 2) C 2 - O 3 1.99777 -0.53337 17(r),30(g),22(r),21(r) 18(r) 3. BD ( 3) C 2 - O 3 1.99036 -0.11905 40(g),22(r),21(r),17(r) 18(r) 8. CR ( 1) C 2 1.99982 -9.76333 17(r),36(v) 9. CR ( 1) O 3 1.99986 -18.53365 30(v),17(r),18(r) 19. LP ( 1) C 2 1.78365 -0.01995 17(r),40(g),23(r),18(r) 21(r),26(r),22(r) 20. LP ( 1) O 3 1.96275 -0.29853 30(v),17(r),18(r),23(r) 30. RY*( 1) C 2 0.01603 0.79341 31. RY*( 2) C 2 0.00375 0.80301 32. RY*( 3) C 2 0.00113 0.74480 33. RY*( 4) C 2 0.00110 1.42911 34. RY*( 1) O 3 0.00246 1.18624 35. RY*( 2) O 3 0.00120 1.11972 36. RY*( 3) O 3 0.00019 1.06633 37. RY*( 4) O 3 0.00005 2.01920 38. BD*( 1) C 2 - O 3 0.28768 0.40056 32(g),35(g),29(r),25(r) 39. BD*( 2) C 2 - O 3 0.07415 0.82380 40. BD*( 3) C 2 - O 3 0.34908 0.48567 39(g),30(g),31(g),18(r) 34(g),17(r),36(g),37(g) 23(r),21(r) ------------------------------- Total Lewis 13.73414 ( 94.9084%) Valence non-Lewis 0.71091 ( 4.9126%) Rydberg non-Lewis 0.02590 ( 0.1790%) ------------------------------- Total unit 2 14.47094 (100.0000%) Charge unit 2 -0.47094 Sorting of NBOs: 9 8 4 7 5 6 2 20 3 19 Sorting of NBOs: 1 14 11 10 13 12 16 15 17 38 Sorting of NBOs: 18 40 21 27 32 29 30 31 22 39 Sorting of NBOs: 25 24 28 36 35 34 26 33 23 37 Reordering of NBOs for storage: 9 8 4 7 5 6 2 20 3 19 Reordering of NBOs for storage: 1 14 11 10 13 12 16 15 17 38 Reordering of NBOs for storage: 18 40 39 21 27 32 29 30 31 22 Reordering of NBOs for storage: 25 24 28 36 35 34 26 33 23 37 Labels of output orbitals: CR CR CR CR CR CR BD LP BD LP BD LP LP LP LP LP LP LP LP* BD* Labels of output orbitals: LP* BD* BD* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Leave Link 607 at Mon Jun 2 09:01:01 2008, MaxMem= 1468006400 cpu: 9.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1137. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 09:01:03 2008, MaxMem= 1468006400 cpu: 1.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 09:01:03 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Mon Jun 2 09:01:05 2008, MaxMem= 1468006400 cpu: 4.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-6.21793540D-01-3.47751412D-11 2.07937384D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.001617721 0.000000000 -0.034395009 2 6 -0.001011907 0.000000000 0.028663566 3 8 0.002629628 0.000000000 0.005731442 ------------------------------------------------------------------- Cartesian Forces: Max 0.034395009 RMS 0.015085026 Leave Link 716 at Mon Jun 2 09:01:05 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034392617 RMS 0.020453351 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.15906 R2 0.00000 0.93159 A1 0.00000 0.00000 0.25000 Eigenvalues --- 0.15906 0.25000 0.93159 RFO step: Lambda=-7.29960748D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10260045 RMS(Int)= 0.00386699 Iteration 2 RMS(Cart)= 0.00334145 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87224 0.03439 0.00000 0.20674 0.20674 4.07898 R2 2.31510 0.00569 0.00000 0.00606 0.00606 2.32116 A1 2.26264 0.00631 0.00000 0.02453 0.02453 2.28718 Item Value Threshold Converged? Maximum Force 0.034393 0.000450 NO RMS Force 0.020453 0.000300 NO Maximum Displacement 0.145128 0.001800 NO RMS Displacement 0.105940 0.001200 NO Predicted change in Energy=-3.808131D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 09:01:07 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.018112 0.000000 -0.076798 2 6 0 0.011995 0.000000 2.081494 3 8 0 0.949528 0.000000 2.875070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.158502 0.000000 3 O 3.106421 1.228304 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(3-) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 137.1843866 3.0612817 2.9944600 Leave Link 202 at Mon Jun 2 09:01:07 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 74.5206203494 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 09:01:07 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1125. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 09:01:08 2008, MaxMem= 1468006400 cpu: 1.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 09:01:08 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 1611.61103149415 Leave Link 401 at Mon Jun 2 09:01:09 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 35520 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2146628. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467557428 LenX=1467557428 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -258.352696750657 DIIS: error= 6.71D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.352696750657 IErMin= 1 ErrMin= 6.71D-02 ErrMax= 6.71D-02 EMaxC= 1.00D-01 BMatC= 2.90D-01 BMatP= 2.90D-01 IDIUse=3 WtCom= 3.29D-01 WtEn= 6.71D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=5.47D-02 MaxDP=1.22D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -257.487992836986 Delta-E= 0.864703913671 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.24D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -258.352696750657 IErMin= 1 ErrMin= 6.71D-02 ErrMax= 1.24D-01 EMaxC= 1.00D+00 BMatC= 7.13D-01 BMatP= 2.90D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.706D+00 0.294D+00 Coeff: 0.706D+00 0.294D+00 Gap= -0.007 Goal= None Shift= 0.000 RMSDP=3.34D-02 MaxDP=5.28D-01 DE= 8.65D-01 OVMax= 8.15D-01 Cycle 3 Pass 1 IDiag 1: E= -258.359967453403 Delta-E= -0.871974616417 Rises=F Damp=F DIIS: error= 6.88D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -258.359967453403 IErMin= 1 ErrMin= 6.71D-02 ErrMax= 6.88D-02 EMaxC= 1.00D+00 BMatC= 1.92D-01 BMatP= 2.90D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D+00 0.265D+00 0.567D+00 Coeff: 0.168D+00 0.265D+00 0.567D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=3.41D-02 MaxDP=6.93D-01 DE=-8.72D-01 OVMax= 4.27D-01 Cycle 4 Pass 1 IDiag 1: E= -258.612799722116 Delta-E= -0.252832268713 Rises=F Damp=F DIIS: error= 2.54D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.612799722116 IErMin= 4 ErrMin= 2.54D-02 ErrMax= 2.54D-02 EMaxC= 1.00D+00 BMatC= 2.44D-02 BMatP= 1.92D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-01 0.107D+00 0.279D+00 0.590D+00 Coeff: 0.229D-01 0.107D+00 0.279D+00 0.590D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.56D-02 MaxDP=2.62D-01 DE=-2.53D-01 OVMax= 2.49D-01 Cycle 5 Pass 1 IDiag 1: E= -258.531652385147 Delta-E= 0.081147336969 Rises=F Damp=F DIIS: error= 3.40D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -258.612799722116 IErMin= 4 ErrMin= 2.54D-02 ErrMax= 3.40D-02 EMaxC= 1.00D+00 BMatC= 7.19D-02 BMatP= 2.44D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-02-0.139D-01 0.135D+00 0.557D+00 0.318D+00 Coeff: 0.315D-02-0.139D-01 0.135D+00 0.557D+00 0.318D+00 Gap= 0.022 Goal= None Shift= 0.000 RMSDP=1.31D-02 MaxDP=2.97D-01 DE= 8.11D-02 OVMax= 2.38D-01 Cycle 6 Pass 1 IDiag 1: E= -258.645946878800 Delta-E= -0.114294493653 Rises=F Damp=F DIIS: error= 4.30D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.645946878800 IErMin= 6 ErrMin= 4.30D-03 ErrMax= 4.30D-03 EMaxC= 1.00D+00 BMatC= 8.58D-04 BMatP= 2.44D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.822D-04-0.171D-02 0.832D-02 0.169D+00 0.987D-02 0.814D+00 Coeff: -0.822D-04-0.171D-02 0.832D-02 0.169D+00 0.987D-02 0.814D+00 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=2.17D-03 MaxDP=3.75D-02 DE=-1.14D-01 OVMax= 2.97D-02 Cycle 7 Pass 1 IDiag 1: E= -258.646228619321 Delta-E= -0.000281740521 Rises=F Damp=F DIIS: error= 3.20D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.646228619321 IErMin= 7 ErrMin= 3.20D-03 ErrMax= 3.20D-03 EMaxC= 1.00D+00 BMatC= 3.57D-04 BMatP= 8.58D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-03-0.717D-03 0.481D-02 0.103D+00-0.185D-01 0.576D+00 Coeff-Com: 0.336D+00 Coeff: -0.113D-03-0.717D-03 0.481D-02 0.103D+00-0.185D-01 0.576D+00 Coeff: 0.336D+00 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=8.37D-04 MaxDP=1.63D-02 DE=-2.82D-04 OVMax= 1.44D-02 Cycle 8 Pass 1 IDiag 1: E= -258.646927863663 Delta-E= -0.000699244342 Rises=F Damp=F DIIS: error= 7.93D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.646927863663 IErMin= 8 ErrMin= 7.93D-04 ErrMax= 7.93D-04 EMaxC= 1.00D+00 BMatC= 3.78D-05 BMatP= 3.57D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.819D-04 0.229D-03 0.437D-02 0.197D-01-0.231D-01 0.122D+00 Coeff-Com: 0.160D+00 0.717D+00 Coeff: -0.819D-04 0.229D-03 0.437D-02 0.197D-01-0.231D-01 0.122D+00 Coeff: 0.160D+00 0.717D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=4.95D-04 MaxDP=1.04D-02 DE=-6.99D-04 OVMax= 9.16D-03 Cycle 9 Pass 1 IDiag 1: E= -258.646996129448 Delta-E= -0.000068265785 Rises=F Damp=F DIIS: error= 2.11D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.646996129448 IErMin= 9 ErrMin= 2.11D-04 ErrMax= 2.11D-04 EMaxC= 1.00D+00 BMatC= 2.01D-06 BMatP= 3.78D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.622D-05 0.925D-04 0.738D-05-0.326D-02-0.119D-02-0.107D-01 Coeff-Com: 0.176D-01 0.182D+00 0.815D+00 Coeff: -0.622D-05 0.925D-04 0.738D-05-0.326D-02-0.119D-02-0.107D-01 Coeff: 0.176D-01 0.182D+00 0.815D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=8.82D-05 MaxDP=9.83D-04 DE=-6.83D-05 OVMax= 2.15D-03 Cycle 10 Pass 1 IDiag 1: E= -258.647000731213 Delta-E= -0.000004601765 Rises=F Damp=F DIIS: error= 4.75D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -258.647000731213 IErMin=10 ErrMin= 4.75D-05 ErrMax= 4.75D-05 EMaxC= 1.00D+00 BMatC= 1.12D-07 BMatP= 2.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-05 0.235D-04-0.324D-03-0.122D-02 0.526D-03-0.429D-02 Coeff-Com: 0.307D-02 0.206D-01 0.967D-01 0.885D+00 Coeff: 0.232D-05 0.235D-04-0.324D-03-0.122D-02 0.526D-03-0.429D-02 Coeff: 0.307D-02 0.206D-01 0.967D-01 0.885D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=3.86D-05 MaxDP=6.25D-04 DE=-4.60D-06 OVMax= 6.37D-04 Cycle 11 Pass 1 IDiag 1: E= -258.647001021308 Delta-E= -0.000000290095 Rises=F Damp=F DIIS: error= 1.62D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -258.647001021308 IErMin=11 ErrMin= 1.62D-05 ErrMax= 1.62D-05 EMaxC= 1.00D+00 BMatC= 1.27D-08 BMatP= 1.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-05 0.671D-05-0.141D-04-0.166D-03 0.536D-04 0.494D-03 Coeff-Com: -0.248D-02-0.149D-01-0.126D+00-0.117D+00 0.126D+01 Coeff: 0.170D-05 0.671D-05-0.141D-04-0.166D-03 0.536D-04 0.494D-03 Coeff: -0.248D-02-0.149D-01-0.126D+00-0.117D+00 0.126D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=2.42D-05 MaxDP=4.05D-04 DE=-2.90D-07 OVMax= 3.76D-04 Cycle 12 Pass 1 IDiag 1: E= -258.647001068802 Delta-E= -0.000000047494 Rises=F Damp=F DIIS: error= 2.79D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -258.647001068802 IErMin=12 ErrMin= 2.79D-06 ErrMax= 2.79D-06 EMaxC= 1.00D+00 BMatC= 3.44D-10 BMatP= 1.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.800D-06 0.161D-05 0.138D-04 0.360D-04-0.305D-04 0.480D-03 Coeff-Com: 0.126D-03-0.240D-02-0.225D-01-0.712D-01 0.217D+00 0.878D+00 Coeff: 0.800D-06 0.161D-05 0.138D-04 0.360D-04-0.305D-04 0.480D-03 Coeff: 0.126D-03-0.240D-02-0.225D-01-0.712D-01 0.217D+00 0.878D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=2.80D-06 MaxDP=3.73D-05 DE=-4.75D-08 OVMax= 5.21D-05 Cycle 13 Pass 1 IDiag 1: E= -258.647001069961 Delta-E= -0.000000001159 Rises=F Damp=F DIIS: error= 3.61D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -258.647001069961 IErMin=13 ErrMin= 3.61D-07 ErrMax= 3.61D-07 EMaxC= 1.00D+00 BMatC= 7.61D-12 BMatP= 3.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-08-0.491D-07 0.189D-05 0.194D-04-0.541D-05 0.253D-04 Coeff-Com: 0.103D-03 0.296D-05 0.184D-02-0.810D-02-0.317D-01 0.175D+00 Coeff-Com: 0.863D+00 Coeff: -0.176D-08-0.491D-07 0.189D-05 0.194D-04-0.541D-05 0.253D-04 Coeff: 0.103D-03 0.296D-05 0.184D-02-0.810D-02-0.317D-01 0.175D+00 Coeff: 0.863D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=8.28D-07 MaxDP=1.36D-05 DE=-1.16D-09 OVMax= 1.09D-05 Cycle 14 Pass 1 IDiag 1: E= -258.647001070002 Delta-E= -0.000000000042 Rises=F Damp=F DIIS: error= 8.55D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -258.647001070002 IErMin=14 ErrMin= 8.55D-08 ErrMax= 8.55D-08 EMaxC= 1.00D+00 BMatC= 3.29D-13 BMatP= 7.61D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-07 0.136D-07-0.530D-06 0.141D-05 0.105D-06-0.745D-05 Coeff-Com: -0.610D-05 0.182D-03 0.138D-02 0.232D-02-0.150D-01-0.185D-01 Coeff-Com: 0.125D+00 0.905D+00 Coeff: -0.186D-07 0.136D-07-0.530D-06 0.141D-05 0.105D-06-0.745D-05 Coeff: -0.610D-05 0.182D-03 0.138D-02 0.232D-02-0.150D-01-0.185D-01 Coeff: 0.125D+00 0.905D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=8.51D-08 MaxDP=2.12D-06 DE=-4.17D-11 OVMax= 1.28D-06 Cycle 15 Pass 1 IDiag 1: E= -258.647001070004 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.29D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -258.647001070004 IErMin=15 ErrMin= 2.29D-08 ErrMax= 2.29D-08 EMaxC= 1.00D+00 BMatC= 3.06D-14 BMatP= 3.29D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.901D-09-0.132D-08-0.420D-07-0.441D-06 0.400D-07-0.104D-05 Coeff-Com: 0.163D-05 0.848D-05-0.247D-04-0.869D-04 0.440D-03-0.349D-02 Coeff-Com: -0.984D-02-0.213D-01 0.103D+01 Coeff: -0.901D-09-0.132D-08-0.420D-07-0.441D-06 0.400D-07-0.104D-05 Coeff: 0.163D-05 0.848D-05-0.247D-04-0.869D-04 0.440D-03-0.349D-02 Coeff: -0.984D-02-0.213D-01 0.103D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.86D-08 MaxDP=3.84D-07 DE=-1.02D-12 OVMax= 3.53D-07 Cycle 16 Pass 1 IDiag 1: E= -258.647001070004 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.63D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -258.647001070004 IErMin=16 ErrMin= 2.63D-09 ErrMax= 2.63D-09 EMaxC= 1.00D+00 BMatC= 3.94D-16 BMatP= 3.06D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.66D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.446D-09 0.705D-08-0.807D-08-0.167D-07 0.229D-06 0.784D-06 Coeff-Com: -0.313D-05-0.252D-04-0.148D-04 0.224D-03 0.453D-03 0.635D-04 Coeff-Com: -0.137D-01-0.890D-01 0.110D+01 Coeff: 0.446D-09 0.705D-08-0.807D-08-0.167D-07 0.229D-06 0.784D-06 Coeff: -0.313D-05-0.252D-04-0.148D-04 0.224D-03 0.453D-03 0.635D-04 Coeff: -0.137D-01-0.890D-01 0.110D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=2.35D-09 MaxDP=3.85D-08 DE=-1.14D-13 OVMax= 3.87D-08 SCF Done: E(RB+HF-LYP) = -258.647001070 A.U. after 16 cycles Convg = 0.2353D-08 -V/T = 2.5523 S**2 = 0.0000 KE= 1.666179139227D+02 PE=-7.434878260153D+02 EE= 2.437022906732D+02 Leave Link 502 at Mon Jun 2 09:01:10 2008, MaxMem= 1468006400 cpu: 5.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1125. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 09:01:12 2008, MaxMem= 1468006400 cpu: 1.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 09:01:12 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Mon Jun 2 09:01:14 2008, MaxMem= 1468006400 cpu: 3.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-5.12788122D-01-8.50594634D-12 4.88866588D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000585660 0.000000000 -0.016670576 2 6 0.001204745 0.000000000 0.016361315 3 8 -0.000619085 0.000000000 0.000309261 ------------------------------------------------------------------- Cartesian Forces: Max 0.016670576 RMS 0.007802237 Leave Link 716 at Mon Jun 2 09:01:14 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016676004 RMS 0.009666264 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.38D+00 RLast= 2.08D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.08642 R2 0.00108 0.93632 A1 -0.00639 0.00261 0.25077 Eigenvalues --- 0.08617 0.25100 0.93634 RFO step: Lambda=-2.89311013D-04. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10223219 RMS(Int)= 0.12921955 Iteration 2 RMS(Cart)= 0.09327934 RMS(Int)= 0.01374933 Iteration 3 RMS(Cart)= 0.01117134 RMS(Int)= 0.00000215 Iteration 4 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.07898 0.01668 0.41348 0.01042 0.42390 4.50288 R2 2.32116 -0.00027 0.01211 -0.01234 -0.00023 2.32093 A1 2.28718 0.00147 0.04906 -0.02302 0.02604 2.31322 Item Value Threshold Converged? Maximum Force 0.016676 0.000450 NO RMS Force 0.009666 0.000300 NO Maximum Displacement 0.284893 0.001800 NO RMS Displacement 0.205902 0.001200 NO Predicted change in Energy=-6.718620D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 09:01:14 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.049657 0.000000 -0.227557 2 6 0 0.030362 0.000000 2.153920 3 8 0 0.962706 0.000000 2.953403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.382821 0.000000 3 O 3.338171 1.228185 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(3-) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 138.4312215 2.6085536 2.5603080 Leave Link 202 at Mon Jun 2 09:01:15 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 70.0939788066 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 09:01:15 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1107. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 09:01:15 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 09:01:16 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 1614.87750574518 Leave Link 401 at Mon Jun 2 09:01:16 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 35520 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2146628. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467557428 LenX=1467557428 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -258.645951964167 DIIS: error= 5.15D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.645951964167 IErMin= 1 ErrMin= 5.15D-03 ErrMax= 5.15D-03 EMaxC= 1.00D-01 BMatC= 1.43D-03 BMatP= 1.43D-03 IDIUse=3 WtCom= 9.48D-01 WtEn= 5.15D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.025 Goal= None Shift= 0.000 GapD= 0.025 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=3.67D-03 MaxDP=3.03D-02 OVMax= 2.76D-02 Cycle 2 Pass 1 IDiag 1: E= -258.646902075010 Delta-E= -0.000950110843 Rises=F Damp=T DIIS: error= 3.19D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.646902075010 IErMin= 2 ErrMin= 3.19D-03 ErrMax= 3.19D-03 EMaxC= 1.00D-01 BMatC= 6.89D-04 BMatP= 1.43D-03 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.19D-02 Coeff-Com: -0.786D+00 0.179D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.761D+00 0.176D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=2.67D-03 MaxDP=2.47D-02 DE=-9.50D-04 OVMax= 2.04D-02 Cycle 3 Pass 1 IDiag 1: E= -258.649304263657 Delta-E= -0.002402188648 Rises=F Damp=F DIIS: error= 4.18D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -258.649304263657 IErMin= 2 ErrMin= 3.19D-03 ErrMax= 4.18D-03 EMaxC= 1.00D-01 BMatC= 5.71D-04 BMatP= 6.89D-04 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.18D-02 Coeff-Com: -0.111D+01 0.142D+01 0.688D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.106D+01 0.136D+01 0.701D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.48D-03 MaxDP=2.87D-02 DE=-2.40D-03 OVMax= 2.12D-02 Cycle 4 Pass 1 IDiag 1: E= -258.649631248346 Delta-E= -0.000326984689 Rises=F Damp=F DIIS: error= 1.37D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.649631248346 IErMin= 4 ErrMin= 1.37D-03 ErrMax= 1.37D-03 EMaxC= 1.00D-01 BMatC= 1.21D-04 BMatP= 5.71D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.37D-02 Coeff-Com: -0.772D+00 0.989D+00 0.519D+00 0.264D+00 Coeff-En: 0.000D+00 0.000D+00 0.326D+00 0.674D+00 Coeff: -0.761D+00 0.975D+00 0.516D+00 0.270D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=9.50D-04 MaxDP=1.80D-02 DE=-3.27D-04 OVMax= 1.55D-02 Cycle 5 Pass 1 IDiag 1: E= -258.649855655900 Delta-E= -0.000224407554 Rises=F Damp=F DIIS: error= 5.60D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.649855655900 IErMin= 5 ErrMin= 5.60D-04 ErrMax= 5.60D-04 EMaxC= 1.00D-01 BMatC= 1.86D-05 BMatP= 1.21D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.60D-03 Coeff-Com: -0.456D+00 0.585D+00 0.326D+00 0.211D+00 0.334D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.148D+00 0.852D+00 Coeff: -0.453D+00 0.582D+00 0.324D+00 0.211D+00 0.336D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=2.98D-04 MaxDP=5.04D-03 DE=-2.24D-04 OVMax= 5.22D-03 Cycle 6 Pass 1 IDiag 1: E= -258.649883364205 Delta-E= -0.000027708305 Rises=F Damp=F DIIS: error= 2.18D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.649883364205 IErMin= 6 ErrMin= 2.18D-04 ErrMax= 2.18D-04 EMaxC= 1.00D-01 BMatC= 2.86D-06 BMatP= 1.86D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.18D-03 Coeff-Com: -0.240D-01 0.277D-01 0.238D-01 0.139D-01 0.284D+00 0.675D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.226D+00 0.774D+00 Coeff: -0.239D-01 0.276D-01 0.237D-01 0.138D-01 0.284D+00 0.675D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.11D-04 MaxDP=1.87D-03 DE=-2.77D-05 OVMax= 1.82D-03 Cycle 7 Pass 1 IDiag 1: E= -258.649888712684 Delta-E= -0.000005348479 Rises=F Damp=F DIIS: error= 2.98D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.649888712684 IErMin= 7 ErrMin= 2.98D-05 ErrMax= 2.98D-05 EMaxC= 1.00D-01 BMatC= 4.10D-08 BMatP= 2.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-01-0.303D-01-0.136D-01 0.105D-01 0.351D-01 0.461D-01 Coeff-Com: 0.929D+00 Coeff: 0.232D-01-0.303D-01-0.136D-01 0.105D-01 0.351D-01 0.461D-01 Coeff: 0.929D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=2.37D-05 MaxDP=4.37D-04 DE=-5.35D-06 OVMax= 2.28D-04 Cycle 8 Pass 1 IDiag 1: E= -258.649888803344 Delta-E= -0.000000090660 Rises=F Damp=F DIIS: error= 5.70D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.649888803344 IErMin= 8 ErrMin= 5.70D-06 ErrMax= 5.70D-06 EMaxC= 1.00D-01 BMatC= 1.50D-09 BMatP= 4.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.468D-02-0.600D-02-0.269D-02 0.175D-02-0.387D-02 0.160D-02 Coeff-Com: 0.138D+00 0.866D+00 Coeff: 0.468D-02-0.600D-02-0.269D-02 0.175D-02-0.387D-02 0.160D-02 Coeff: 0.138D+00 0.866D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=4.88D-06 MaxDP=8.67D-05 DE=-9.07D-08 OVMax= 8.59D-05 Cycle 9 Pass 1 IDiag 1: E= -258.649888807546 Delta-E= -0.000000004202 Rises=F Damp=F DIIS: error= 2.32D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.649888807546 IErMin= 9 ErrMin= 2.32D-06 ErrMax= 2.32D-06 EMaxC= 1.00D-01 BMatC= 1.92D-10 BMatP= 1.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-02 0.190D-02 0.705D-03-0.135D-02-0.149D-03-0.272D-02 Coeff-Com: -0.661D-01 0.206D-01 0.105D+01 Coeff: -0.145D-02 0.190D-02 0.705D-03-0.135D-02-0.149D-03-0.272D-02 Coeff: -0.661D-01 0.206D-01 0.105D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=2.36D-05 DE=-4.20D-09 OVMax= 3.36D-05 Cycle 10 Pass 1 IDiag 1: E= -258.649888808102 Delta-E= -0.000000000556 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -258.649888808102 IErMin=10 ErrMin= 1.55D-07 ErrMax= 1.55D-07 EMaxC= 1.00D-01 BMatC= 1.32D-12 BMatP= 1.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.459D-03 0.595D-03 0.241D-03-0.267D-03 0.237D-03-0.502D-03 Coeff-Com: -0.185D-01-0.396D-01 0.178D+00 0.880D+00 Coeff: -0.459D-03 0.595D-03 0.241D-03-0.267D-03 0.237D-03-0.502D-03 Coeff: -0.185D-01-0.396D-01 0.178D+00 0.880D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=4.01D-07 MaxDP=8.49D-06 DE=-5.56D-10 OVMax= 6.58D-06 Cycle 11 Pass 1 IDiag 1: E= -258.649888808115 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -258.649888808115 IErMin=11 ErrMin= 1.15D-07 ErrMax= 1.15D-07 EMaxC= 1.00D-01 BMatC= 5.19D-13 BMatP= 1.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.379D-04-0.509D-04-0.163D-04 0.431D-04 0.175D-03 0.130D-03 Coeff-Com: 0.257D-02-0.170D-01-0.734D-01 0.131D+00 0.956D+00 Coeff: 0.379D-04-0.509D-04-0.163D-04 0.431D-04 0.175D-03 0.130D-03 Coeff: 0.257D-02-0.170D-01-0.734D-01 0.131D+00 0.956D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.47D-07 MaxDP=1.99D-06 DE=-1.31D-11 OVMax= 2.59D-06 Cycle 12 Pass 1 IDiag 1: E= -258.649888808117 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.34D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -258.649888808117 IErMin=12 ErrMin= 1.34D-08 ErrMax= 1.34D-08 EMaxC= 1.00D-01 BMatC= 1.36D-14 BMatP= 5.19D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-04-0.329D-04-0.118D-04 0.132D-04 0.125D-04-0.203D-04 Coeff-Com: 0.139D-02 0.284D-03-0.432D-02-0.513D-01 0.826D-01 0.971D+00 Coeff: 0.253D-04-0.329D-04-0.118D-04 0.132D-04 0.125D-04-0.203D-04 Coeff: 0.139D-02 0.284D-03-0.432D-02-0.513D-01 0.826D-01 0.971D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=2.58D-08 MaxDP=2.98D-07 DE=-1.71D-12 OVMax= 4.60D-07 Cycle 13 Pass 1 IDiag 1: E= -258.649888808117 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.54D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -258.649888808117 IErMin=13 ErrMin= 9.54D-09 ErrMax= 9.54D-09 EMaxC= 1.00D-01 BMatC= 4.33D-15 BMatP= 1.36D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.384D-05 0.515D-05 0.186D-05-0.163D-05-0.202D-04-0.260D-04 Coeff-Com: -0.995D-04 0.742D-03 0.763D-02-0.252D-01-0.738D-01 0.865D-01 Coeff-Com: 0.100D+01 Coeff: -0.384D-05 0.515D-05 0.186D-05-0.163D-05-0.202D-04-0.260D-04 Coeff: -0.995D-04 0.742D-03 0.763D-02-0.252D-01-0.738D-01 0.865D-01 Coeff: 0.100D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.33D-08 MaxDP=2.77D-07 DE=-2.27D-13 OVMax= 2.58D-07 Cycle 14 Pass 1 IDiag 1: E= -258.649888808117 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.63D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -258.649888808117 IErMin=14 ErrMin= 1.63D-09 ErrMax= 1.63D-09 EMaxC= 1.00D-01 BMatC= 1.07D-16 BMatP= 4.33D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-05 0.192D-05 0.540D-06-0.160D-05 0.381D-05 0.427D-08 Coeff-Com: -0.713D-04-0.180D-03 0.151D-03 0.273D-02 0.807D-02-0.743D-01 Coeff-Com: -0.775D-01 0.114D+01 Coeff: -0.148D-05 0.192D-05 0.540D-06-0.160D-05 0.381D-05 0.427D-08 Coeff: -0.713D-04-0.180D-03 0.151D-03 0.273D-02 0.807D-02-0.743D-01 Coeff: -0.775D-01 0.114D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=2.46D-09 MaxDP=2.44D-08 DE=-1.14D-13 OVMax= 4.48D-08 SCF Done: E(RB+HF-LYP) = -258.649888808 A.U. after 14 cycles Convg = 0.2458D-08 -V/T = 2.5522 S**2 = 0.0000 KE= 1.666290166246D+02 PE=-7.349603456803D+02 EE= 2.395874614411D+02 Leave Link 502 at Mon Jun 2 09:01:18 2008, MaxMem= 1468006400 cpu: 5.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1107. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 09:01:19 2008, MaxMem= 1468006400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 09:01:20 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Mon Jun 2 09:01:21 2008, MaxMem= 1468006400 cpu: 3.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.13942598D-01 6.49973104D-14 9.95539698D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000923842 0.000000000 -0.000572846 2 6 0.000088493 0.000000000 0.003795127 3 8 -0.001012336 0.000000000 -0.003222281 ------------------------------------------------------------------- Cartesian Forces: Max 0.003795127 RMS 0.001732063 Leave Link 716 at Mon Jun 2 09:01:22 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004174088 RMS 0.002938231 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Trust test= 4.30D+00 RLast= 4.25D-01 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 A1 R1 0.03821 R2 0.00633 0.93728 A1 -0.00232 0.00462 0.25438 Eigenvalues --- 0.03814 0.25437 0.93735 RFO step: Lambda=-8.58265710D-05. Quartic linear search produced a step of 0.04040. Iteration 1 RMS(Cart)= 0.01359326 RMS(Int)= 0.00010518 Iteration 2 RMS(Cart)= 0.00008797 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50288 0.00054 0.01712 0.00646 0.02359 4.52647 R2 2.32093 -0.00286 -0.00001 -0.00312 -0.00313 2.31780 A1 2.31322 -0.00417 0.00105 -0.01709 -0.01604 2.29718 Item Value Threshold Converged? Maximum Force 0.004174 0.000450 NO RMS Force 0.002938 0.000300 NO Maximum Displacement 0.016061 0.001800 NO RMS Displacement 0.013594 0.001200 NO Predicted change in Energy=-4.003316D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 09:01:22 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.047114 0.000000 -0.231804 2 6 0 0.024778 0.000000 2.162419 3 8 0 0.965747 0.000000 2.949151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.395302 0.000000 3 O 3.338318 1.226527 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(3-) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 133.7485113 2.6025637 2.5528880 Leave Link 202 at Mon Jun 2 09:01:22 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 69.9889550374 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 09:01:22 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1106. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 09:01:23 2008, MaxMem= 1468006400 cpu: 1.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 09:01:23 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Jun 2 09:01:24 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 35520 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2146628. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467557428 LenX=1467557428 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -258.649839656449 DIIS: error= 9.97D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.649839656449 IErMin= 1 ErrMin= 9.97D-04 ErrMax= 9.97D-04 EMaxC= 1.00D-01 BMatC= 4.50D-05 BMatP= 4.50D-05 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.97D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=4.93D-04 MaxDP=5.38D-03 OVMax= 5.86D-03 Cycle 2 Pass 1 IDiag 1: E= -258.649956345441 Delta-E= -0.000116688992 Rises=F Damp=F DIIS: error= 2.80D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.649956345441 IErMin= 2 ErrMin= 2.80D-04 ErrMax= 2.80D-04 EMaxC= 1.00D-01 BMatC= 4.91D-06 BMatP= 4.50D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.80D-03 Coeff-Com: 0.656D-01 0.934D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.654D-01 0.935D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=3.50D-04 MaxDP=7.27D-03 DE=-1.17D-04 OVMax= 6.36D-03 Cycle 3 Pass 1 IDiag 1: E= -258.649919255310 Delta-E= 0.000037090131 Rises=F Damp=F DIIS: error= 7.67D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -258.649956345441 IErMin= 2 ErrMin= 2.80D-04 ErrMax= 7.67D-04 EMaxC= 1.00D-01 BMatC= 3.30D-05 BMatP= 4.91D-06 IDIUse=3 WtCom= 2.65D-01 WtEn= 7.35D-01 Coeff-Com: -0.579D-01 0.773D+00 0.285D+00 Coeff-En: 0.000D+00 0.824D+00 0.176D+00 Coeff: -0.154D-01 0.810D+00 0.205D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=2.45D-04 MaxDP=4.37D-03 DE= 3.71D-05 OVMax= 4.09D-03 Cycle 4 Pass 1 IDiag 1: E= -258.649961441985 Delta-E= -0.000042186675 Rises=F Damp=F DIIS: error= 1.78D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.649961441985 IErMin= 4 ErrMin= 1.78D-04 ErrMax= 1.78D-04 EMaxC= 1.00D-01 BMatC= 1.49D-06 BMatP= 4.91D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03 Coeff-Com: -0.416D-01 0.464D+00 0.913D-01 0.486D+00 Coeff-En: 0.000D+00 0.894D-01 0.000D+00 0.911D+00 Coeff: -0.416D-01 0.464D+00 0.911D-01 0.487D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=4.29D-05 MaxDP=7.11D-04 DE=-4.22D-05 OVMax= 6.55D-04 Cycle 5 Pass 1 IDiag 1: E= -258.649962195649 Delta-E= -0.000000753664 Rises=F Damp=F DIIS: error= 9.90D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.649962195649 IErMin= 5 ErrMin= 9.90D-05 ErrMax= 9.90D-05 EMaxC= 1.00D-01 BMatC= 3.35D-07 BMatP= 1.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-01 0.133D+00-0.204D-01 0.414D+00 0.488D+00 Coeff: -0.136D-01 0.133D+00-0.204D-01 0.414D+00 0.488D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=3.48D-05 MaxDP=4.76D-04 DE=-7.54D-07 OVMax= 6.35D-04 Cycle 6 Pass 1 IDiag 1: E= -258.649962789218 Delta-E= -0.000000593569 Rises=F Damp=F DIIS: error= 2.64D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.649962789218 IErMin= 6 ErrMin= 2.64D-05 ErrMax= 2.64D-05 EMaxC= 1.00D-01 BMatC= 2.43D-08 BMatP= 3.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.405D-02 0.288D-01-0.279D-01 0.213D+00 0.300D+00 0.490D+00 Coeff: -0.405D-02 0.288D-01-0.279D-01 0.213D+00 0.300D+00 0.490D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=2.37D-04 DE=-5.94D-07 OVMax= 1.86D-04 Cycle 7 Pass 1 IDiag 1: E= -258.649962816697 Delta-E= -0.000000027479 Rises=F Damp=F DIIS: error= 8.41D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.649962816697 IErMin= 7 ErrMin= 8.41D-06 ErrMax= 8.41D-06 EMaxC= 1.00D-01 BMatC= 2.96D-09 BMatP= 2.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.995D-03-0.133D-01-0.167D-01 0.366D-01 0.427D-01 0.207D+00 Coeff-Com: 0.743D+00 Coeff: 0.995D-03-0.133D-01-0.167D-01 0.366D-01 0.427D-01 0.207D+00 Coeff: 0.743D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=6.00D-06 MaxDP=1.04D-04 DE=-2.75D-08 OVMax= 1.31D-04 Cycle 8 Pass 1 IDiag 1: E= -258.649962825767 Delta-E= -0.000000009070 Rises=F Damp=F DIIS: error= 1.68D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.649962825767 IErMin= 8 ErrMin= 1.68D-06 ErrMax= 1.68D-06 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 2.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.680D-03-0.630D-02-0.610D-03-0.187D-01-0.345D-01-0.370D-01 Coeff-Com: 0.122D+00 0.975D+00 Coeff: 0.680D-03-0.630D-02-0.610D-03-0.187D-01-0.345D-01-0.370D-01 Coeff: 0.122D+00 0.975D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=3.11D-06 MaxDP=6.21D-05 DE=-9.07D-09 OVMax= 5.15D-05 Cycle 9 Pass 1 IDiag 1: E= -258.649962826617 Delta-E= -0.000000000850 Rises=F Damp=F DIIS: error= 6.69D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.649962826617 IErMin= 9 ErrMin= 6.69D-07 ErrMax= 6.69D-07 EMaxC= 1.00D-01 BMatC= 1.19D-11 BMatP= 1.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.954D-04 0.133D-02 0.693D-03-0.110D-02-0.338D-02-0.104D-01 Coeff-Com: -0.644D-01-0.744D-01 0.115D+01 Coeff: -0.954D-04 0.133D-02 0.693D-03-0.110D-02-0.338D-02-0.104D-01 Coeff: -0.644D-01-0.744D-01 0.115D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=1.63D-05 DE=-8.50D-10 OVMax= 1.81D-05 Cycle 10 Pass 1 IDiag 1: E= -258.649962826697 Delta-E= -0.000000000080 Rises=F Damp=F DIIS: error= 4.87D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -258.649962826697 IErMin=10 ErrMin= 4.87D-08 ErrMax= 4.87D-08 EMaxC= 1.00D-01 BMatC= 1.05D-13 BMatP= 1.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.363D-04 0.372D-03 0.645D-04 0.869D-03 0.122D-02 0.147D-02 Coeff-Com: -0.515D-02-0.563D-01 0.490D-01 0.101D+01 Coeff: -0.363D-04 0.372D-03 0.645D-04 0.869D-03 0.122D-02 0.147D-02 Coeff: -0.515D-02-0.563D-01 0.490D-01 0.101D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.34D-07 MaxDP=2.45D-06 DE=-8.03D-11 OVMax= 2.14D-06 Cycle 11 Pass 1 IDiag 1: E= -258.649962826698 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.09D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -258.649962826698 IErMin=11 ErrMin= 2.09D-08 ErrMax= 2.09D-08 EMaxC= 1.00D-01 BMatC= 1.90D-14 BMatP= 1.05D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.500D-05 0.451D-04 0.354D-04 0.568D-04 0.235D-03 0.163D-03 Coeff-Com: -0.100D-03-0.827D-02-0.875D-02 0.144D+00 0.873D+00 Coeff: -0.500D-05 0.451D-04 0.354D-04 0.568D-04 0.235D-03 0.163D-03 Coeff: -0.100D-03-0.827D-02-0.875D-02 0.144D+00 0.873D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.93D-08 MaxDP=4.46D-07 DE=-9.66D-13 OVMax= 4.07D-07 Cycle 12 Pass 1 IDiag 1: E= -258.649962826698 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.94D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -258.649962826698 IErMin=12 ErrMin= 5.94D-09 ErrMax= 5.94D-09 EMaxC= 1.00D-01 BMatC= 1.13D-15 BMatP= 1.90D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.941D-06-0.995D-05-0.468D-05-0.203D-04-0.391D-04-0.264D-04 Coeff-Com: 0.347D-03 0.165D-02-0.363D-02-0.258D-01 0.130D+00 0.897D+00 Coeff: 0.941D-06-0.995D-05-0.468D-05-0.203D-04-0.391D-04-0.264D-04 Coeff: 0.347D-03 0.165D-02-0.363D-02-0.258D-01 0.130D+00 0.897D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=3.40D-09 MaxDP=6.93D-08 DE= 1.14D-13 OVMax= 6.01D-08 SCF Done: E(RB+HF-LYP) = -258.649962827 A.U. after 12 cycles Convg = 0.3396D-08 -V/T = 2.5522 S**2 = 0.0000 KE= 1.666346370212D+02 PE=-7.347656078219D+02 EE= 2.394920529366D+02 Leave Link 502 at Mon Jun 2 09:01:25 2008, MaxMem= 1468006400 cpu: 4.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1106. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 09:01:26 2008, MaxMem= 1468006400 cpu: 1.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 09:01:27 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Mon Jun 2 09:01:28 2008, MaxMem= 1468006400 cpu: 3.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.16103123D-01-1.65604995D-14 9.98425311D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000711627 0.000000000 -0.000215082 2 6 -0.000802088 0.000000000 0.001944089 3 8 0.000090461 0.000000000 -0.001729007 ------------------------------------------------------------------- Cartesian Forces: Max 0.001944089 RMS 0.000941225 Leave Link 716 at Mon Jun 2 09:01:29 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003219742 RMS 0.001956220 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 Trust test= 1.85D+00 RLast= 2.87D-02 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 A1 R1 0.03451 R2 0.01053 0.96457 A1 0.02710 -0.05921 0.11092 Eigenvalues --- 0.02502 0.11625 0.96874 RFO step: Lambda=-2.15979837D-05. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.03090981 RMS(Int)= 0.00063176 Iteration 2 RMS(Cart)= 0.00054346 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.52647 0.00019 0.04717 -0.00979 0.03738 4.56385 R2 2.31780 -0.00104 -0.00627 0.00233 -0.00394 2.31386 A1 2.29718 -0.00322 -0.03208 -0.00800 -0.04008 2.25710 Item Value Threshold Converged? Maximum Force 0.003220 0.000450 NO RMS Force 0.001956 0.000300 NO Maximum Displacement 0.031984 0.001800 NO RMS Displacement 0.031009 0.001200 NO Predicted change in Energy=-7.114738D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 09:01:29 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.039542 0.000000 -0.235231 2 6 0 0.010006 0.000000 2.179344 3 8 0 0.972948 0.000000 2.935653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.415083 0.000000 3 O 3.328610 1.224442 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(3-) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 123.1286576 2.6059008 2.5518924 Leave Link 202 at Mon Jun 2 09:01:29 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 69.8882057302 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 09:01:29 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1106. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 09:01:30 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 09:01:30 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 1615.07654518746 Leave Link 401 at Mon Jun 2 09:01:31 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 35520 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2146628. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467557428 LenX=1467557428 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -258.649340021103 DIIS: error= 2.42D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.649340021103 IErMin= 1 ErrMin= 2.42D-03 ErrMax= 2.42D-03 EMaxC= 1.00D-01 BMatC= 2.54D-04 BMatP= 2.54D-04 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.42D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.025 Goal= None Shift= 0.000 GapD= 0.025 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=1.09D-03 MaxDP=1.31D-02 OVMax= 1.39D-02 Cycle 2 Pass 1 IDiag 1: E= -258.649502505628 Delta-E= -0.000162484524 Rises=F Damp=T DIIS: error= 1.87D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.649502505628 IErMin= 2 ErrMin= 1.87D-03 ErrMax= 1.87D-03 EMaxC= 1.00D-01 BMatC= 1.51D-04 BMatP= 2.54D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.87D-02 Coeff-Com: -0.316D+01 0.416D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.310D+01 0.410D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.11D-03 MaxDP=1.98D-02 DE=-1.62D-04 OVMax= 1.51D-02 Cycle 3 Pass 1 IDiag 1: E= -258.649848224745 Delta-E= -0.000345719117 Rises=F Damp=F DIIS: error= 1.48D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -258.649848224745 IErMin= 3 ErrMin= 1.48D-03 ErrMax= 1.48D-03 EMaxC= 1.00D-01 BMatC= 9.52D-05 BMatP= 1.51D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.48D-02 Coeff-Com: -0.255D+01 0.332D+01 0.236D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.252D+01 0.327D+01 0.248D+00 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=7.15D-04 MaxDP=1.30D-02 DE=-3.46D-04 OVMax= 1.22D-02 Cycle 4 Pass 1 IDiag 1: E= -258.650028772326 Delta-E= -0.000180547581 Rises=F Damp=F DIIS: error= 2.86D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.650028772326 IErMin= 4 ErrMin= 2.86D-04 ErrMax= 2.86D-04 EMaxC= 1.00D-01 BMatC= 4.67D-06 BMatP= 9.52D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.86D-03 Coeff-Com: -0.798D+00 0.103D+01 0.184D+00 0.582D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+00 0.900D+00 Coeff: -0.796D+00 0.103D+01 0.184D+00 0.583D+00 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=1.49D-04 MaxDP=2.91D-03 DE=-1.81D-04 OVMax= 2.78D-03 Cycle 5 Pass 1 IDiag 1: E= -258.650038578043 Delta-E= -0.000009805717 Rises=F Damp=F DIIS: error= 9.08D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.650038578043 IErMin= 5 ErrMin= 9.08D-05 ErrMax= 9.08D-05 EMaxC= 1.00D-01 BMatC= 3.10D-07 BMatP= 4.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.198D+00 0.255D+00 0.767D-01 0.346D+00 0.521D+00 Coeff: -0.198D+00 0.255D+00 0.767D-01 0.346D+00 0.521D+00 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=2.14D-05 MaxDP=1.80D-04 DE=-9.81D-06 OVMax= 4.20D-04 Cycle 6 Pass 1 IDiag 1: E= -258.650038998414 Delta-E= -0.000000420372 Rises=F Damp=F DIIS: error= 1.98D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.650038998414 IErMin= 6 ErrMin= 1.98D-05 ErrMax= 1.98D-05 EMaxC= 1.00D-01 BMatC= 2.33D-08 BMatP= 3.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.530D-02-0.756D-02 0.121D-01 0.105D+00 0.261D+00 0.624D+00 Coeff: 0.530D-02-0.756D-02 0.121D-01 0.105D+00 0.261D+00 0.624D+00 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=1.42D-05 MaxDP=2.48D-04 DE=-4.20D-07 OVMax= 2.30D-04 Cycle 7 Pass 1 IDiag 1: E= -258.650039032172 Delta-E= -0.000000033757 Rises=F Damp=F DIIS: error= 1.73D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.650039032172 IErMin= 7 ErrMin= 1.73D-05 ErrMax= 1.73D-05 EMaxC= 1.00D-01 BMatC= 1.16D-08 BMatP= 2.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.406D-01-0.527D-01-0.402D-02 0.288D-01 0.114D+00 0.462D+00 Coeff-Com: 0.412D+00 Coeff: 0.406D-01-0.527D-01-0.402D-02 0.288D-01 0.114D+00 0.462D+00 Coeff: 0.412D+00 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=6.95D-06 MaxDP=1.26D-04 DE=-3.38D-08 OVMax= 1.52D-04 Cycle 8 Pass 1 IDiag 1: E= -258.650039053228 Delta-E= -0.000000021056 Rises=F Damp=F DIIS: error= 3.46D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.650039053228 IErMin= 8 ErrMin= 3.46D-06 ErrMax= 3.46D-06 EMaxC= 1.00D-01 BMatC= 6.92D-10 BMatP= 1.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-01-0.264D-01-0.699D-02-0.213D-01-0.358D-01 0.346D-01 Coeff-Com: 0.205D+00 0.830D+00 Coeff: 0.205D-01-0.264D-01-0.699D-02-0.213D-01-0.358D-01 0.346D-01 Coeff: 0.205D+00 0.830D+00 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=6.29D-06 MaxDP=1.39D-04 DE=-2.11D-08 OVMax= 1.18D-04 Cycle 9 Pass 1 IDiag 1: E= -258.650039056611 Delta-E= -0.000000003383 Rises=F Damp=F DIIS: error= 2.20D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.650039056611 IErMin= 9 ErrMin= 2.20D-06 ErrMax= 2.20D-06 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 6.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.382D-02 0.498D-02-0.449D-03-0.437D-03-0.814D-02-0.355D-01 Coeff-Com: -0.454D-01-0.372D-01 0.113D+01 Coeff: -0.382D-02 0.498D-02-0.449D-03-0.437D-03-0.814D-02-0.355D-01 Coeff: -0.454D-01-0.372D-01 0.113D+01 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=2.30D-06 MaxDP=3.19D-05 DE=-3.38D-09 OVMax= 4.44D-05 Cycle 10 Pass 1 IDiag 1: E= -258.650039057170 Delta-E= -0.000000000560 Rises=F Damp=F DIIS: error= 2.35D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -258.650039057170 IErMin=10 ErrMin= 2.35D-07 ErrMax= 2.35D-07 EMaxC= 1.00D-01 BMatC= 1.60D-12 BMatP= 1.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-02 0.190D-02 0.444D-03 0.922D-03 0.154D-02-0.351D-02 Coeff-Com: -0.192D-01-0.576D-01 0.632D-01 0.101D+01 Coeff: -0.147D-02 0.190D-02 0.444D-03 0.922D-03 0.154D-02-0.351D-02 Coeff: -0.192D-01-0.576D-01 0.632D-01 0.101D+01 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=4.70D-07 MaxDP=8.90D-06 DE=-5.60D-10 OVMax= 8.34D-06 Cycle 11 Pass 1 IDiag 1: E= -258.650039057182 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 2.97D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -258.650039057182 IErMin=11 ErrMin= 2.97D-08 ErrMax= 2.97D-08 EMaxC= 1.00D-01 BMatC= 6.07D-14 BMatP= 1.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-03 0.291D-03 0.808D-04 0.186D-03 0.249D-03 0.187D-03 Coeff-Com: -0.127D-02-0.110D-01-0.393D-02 0.184D+00 0.832D+00 Coeff: -0.225D-03 0.291D-03 0.808D-04 0.186D-03 0.249D-03 0.187D-03 Coeff: -0.127D-02-0.110D-01-0.393D-02 0.184D+00 0.832D+00 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=2.77D-08 MaxDP=4.87D-07 DE=-1.16D-11 OVMax= 4.67D-07 Cycle 12 Pass 1 IDiag 1: E= -258.650039057182 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.61D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -258.650039057182 IErMin=12 ErrMin= 6.61D-09 ErrMax= 6.61D-09 EMaxC= 1.00D-01 BMatC= 2.94D-15 BMatP= 6.07D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.353D-04-0.457D-04-0.930D-05-0.318D-04-0.342D-04 0.112D-03 Coeff-Com: 0.618D-03 0.151D-02-0.304D-02-0.308D-01 0.115D+00 0.917D+00 Coeff: 0.353D-04-0.457D-04-0.930D-05-0.318D-04-0.342D-04 0.112D-03 Coeff: 0.618D-03 0.151D-02-0.304D-02-0.308D-01 0.115D+00 0.917D+00 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=5.65D-09 MaxDP=5.57D-08 DE=-4.55D-13 OVMax= 7.98D-08 SCF Done: E(RB+HF-LYP) = -258.650039057 A.U. after 12 cycles Convg = 0.5647D-08 -V/T = 2.5521 S**2 = 0.0000 KE= 1.666418311459D+02 PE=-7.345922700051D+02 EE= 2.394121940718D+02 Leave Link 502 at Mon Jun 2 09:01:32 2008, MaxMem= 1468006400 cpu: 4.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1106. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 09:01:34 2008, MaxMem= 1468006400 cpu: 1.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 09:01:34 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Mon Jun 2 09:01:36 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.30983427D-01 5.32149914D-15 9.74304164D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000133074 0.000000000 0.000239214 2 6 -0.001167135 0.000000000 -0.000697150 3 8 0.001034061 0.000000000 0.000457935 ------------------------------------------------------------------- Cartesian Forces: Max 0.001167135 RMS 0.000596484 Leave Link 716 at Mon Jun 2 09:01:36 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001092864 RMS 0.000741043 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 5 Trust test= 1.07D+00 RLast= 5.49D-02 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 A1 R1 0.03137 R2 0.00771 1.00818 A1 0.01770 -0.03876 0.08497 Eigenvalues --- 0.02569 0.08896 1.00986 RFO step: Lambda=-4.75700605D-06. Quartic linear search produced a step of 0.09225. Iteration 1 RMS(Cart)= 0.00596165 RMS(Int)= 0.00001291 Iteration 2 RMS(Cart)= 0.00001119 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.56385 -0.00024 0.00345 -0.00794 -0.00449 4.55936 R2 2.31386 0.00109 -0.00036 0.00125 0.00089 2.31475 A1 2.25710 -0.00063 -0.00370 -0.00235 -0.00605 2.25105 Item Value Threshold Converged? Maximum Force 0.001093 0.000450 NO RMS Force 0.000741 0.000300 NO Maximum Displacement 0.006280 0.001800 NO RMS Displacement 0.005967 0.001200 NO Predicted change in Energy=-2.926439D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 09:01:36 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.037859 0.000000 -0.232424 2 6 0 0.007366 0.000000 2.179860 3 8 0 0.973905 0.000000 2.932330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.412708 0.000000 3 O 3.322549 1.224911 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(3-) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 121.6476719 2.6149122 2.5598854 Leave Link 202 at Mon Jun 2 09:01:37 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 69.9489391921 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 09:01:37 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1107. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 09:01:37 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 09:01:38 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Jun 2 09:01:38 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 35520 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2146628. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467557428 LenX=1467557428 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -258.650028972164 DIIS: error= 3.57D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.650028972164 IErMin= 1 ErrMin= 3.57D-04 ErrMax= 3.57D-04 EMaxC= 1.00D-01 BMatC= 5.26D-06 BMatP= 5.26D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.57D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=1.39D-04 MaxDP=1.81D-03 OVMax= 1.64D-03 Cycle 2 Pass 1 IDiag 1: E= -258.650041715644 Delta-E= -0.000012743480 Rises=F Damp=F DIIS: error= 1.81D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.650041715644 IErMin= 2 ErrMin= 1.81D-04 ErrMax= 1.81D-04 EMaxC= 1.00D-01 BMatC= 1.16D-06 BMatP= 5.26D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-03 Coeff-Com: 0.173D+00 0.827D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.173D+00 0.827D+00 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=8.05D-05 MaxDP=1.20D-03 DE=-1.27D-05 OVMax= 1.18D-03 Cycle 3 Pass 1 IDiag 1: E= -258.650038641710 Delta-E= 0.000003073934 Rises=F Damp=F DIIS: error= 3.59D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -258.650041715644 IErMin= 2 ErrMin= 1.81D-04 ErrMax= 3.59D-04 EMaxC= 1.00D-01 BMatC= 4.03D-06 BMatP= 1.16D-06 IDIUse=3 WtCom= 3.46D-01 WtEn= 6.54D-01 Coeff-Com: -0.590D-01 0.689D+00 0.370D+00 Coeff-En: 0.000D+00 0.721D+00 0.279D+00 Coeff: -0.204D-01 0.710D+00 0.311D+00 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=6.33D-05 MaxDP=1.06D-03 DE= 3.07D-06 OVMax= 1.02D-03 Cycle 4 Pass 1 IDiag 1: E= -258.650042800095 Delta-E= -0.000004158385 Rises=F Damp=F DIIS: error= 5.67D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.650042800095 IErMin= 4 ErrMin= 5.67D-05 ErrMax= 5.67D-05 EMaxC= 1.00D-01 BMatC= 1.75D-07 BMatP= 1.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.472D-01 0.458D+00 0.189D+00 0.401D+00 Coeff: -0.472D-01 0.458D+00 0.189D+00 0.401D+00 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=3.11D-05 MaxDP=6.07D-04 DE=-4.16D-06 OVMax= 5.53D-04 Cycle 5 Pass 1 IDiag 1: E= -258.650042845043 Delta-E= -0.000000044948 Rises=F Damp=F DIIS: error= 4.24D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.650042845043 IErMin= 5 ErrMin= 4.24D-05 ErrMax= 4.24D-05 EMaxC= 1.00D-01 BMatC= 7.05D-08 BMatP= 1.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-01 0.140D+00 0.159D-01 0.433D+00 0.426D+00 Coeff: -0.150D-01 0.140D+00 0.159D-01 0.433D+00 0.426D+00 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=1.57D-05 MaxDP=2.29D-04 DE=-4.49D-08 OVMax= 3.05D-04 Cycle 6 Pass 1 IDiag 1: E= -258.650042991793 Delta-E= -0.000000146750 Rises=F Damp=F DIIS: error= 9.84D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.650042991793 IErMin= 6 ErrMin= 9.84D-06 ErrMax= 9.84D-06 EMaxC= 1.00D-01 BMatC= 2.74D-09 BMatP= 7.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.488D-02 0.393D-01-0.134D-01 0.244D+00 0.274D+00 0.461D+00 Coeff: -0.488D-02 0.393D-01-0.134D-01 0.244D+00 0.274D+00 0.461D+00 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=2.72D-06 MaxDP=4.79D-05 DE=-1.47D-07 OVMax= 3.84D-05 Cycle 7 Pass 1 IDiag 1: E= -258.650042995210 Delta-E= -0.000000003417 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.650042995210 IErMin= 7 ErrMin= 1.18D-06 ErrMax= 1.18D-06 EMaxC= 1.00D-01 BMatC= 8.25D-11 BMatP= 2.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.967D-03-0.116D-01-0.103D-01 0.286D-01 0.587D-01 0.134D+00 Coeff-Com: 0.799D+00 Coeff: 0.967D-03-0.116D-01-0.103D-01 0.286D-01 0.587D-01 0.134D+00 Coeff: 0.799D+00 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=1.45D-06 MaxDP=2.57D-05 DE=-3.42D-09 OVMax= 2.57D-05 Cycle 8 Pass 1 IDiag 1: E= -258.650042995567 Delta-E= -0.000000000357 Rises=F Damp=F DIIS: error= 2.22D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.650042995567 IErMin= 8 ErrMin= 2.22D-07 ErrMax= 2.22D-07 EMaxC= 1.00D-01 BMatC= 2.81D-12 BMatP= 8.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.552D-03-0.528D-02-0.878D-03-0.147D-01-0.136D-01-0.114D-01 Coeff-Com: 0.592D-01 0.986D+00 Coeff: 0.552D-03-0.528D-02-0.878D-03-0.147D-01-0.136D-01-0.114D-01 Coeff: 0.592D-01 0.986D+00 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=7.13D-07 MaxDP=1.50D-05 DE=-3.57D-10 OVMax= 1.35D-05 Cycle 9 Pass 1 IDiag 1: E= -258.650042995601 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 3.48D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.650042995601 IErMin= 8 ErrMin= 2.22D-07 ErrMax= 3.48D-07 EMaxC= 1.00D-01 BMatC= 3.47D-12 BMatP= 2.81D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-04 0.280D-03 0.269D-03-0.781D-03-0.899D-02-0.499D-02 Coeff-Com: -0.620D-01 0.101D+00 0.975D+00 Coeff: -0.159D-04 0.280D-03 0.269D-03-0.781D-03-0.899D-02-0.499D-02 Coeff: -0.620D-01 0.101D+00 0.975D+00 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=2.49D-07 MaxDP=3.32D-06 DE=-3.46D-11 OVMax= 5.64D-06 Cycle 10 Pass 1 IDiag 1: E= -258.650042995613 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 4.24D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -258.650042995613 IErMin=10 ErrMin= 4.24D-08 ErrMax= 4.24D-08 EMaxC= 1.00D-01 BMatC= 5.31D-14 BMatP= 2.81D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.601D-04 0.626D-03 0.122D-03 0.140D-02 0.101D-02-0.135D-04 Coeff-Com: -0.126D-01-0.119D+00 0.889D-01 0.104D+01 Coeff: -0.601D-04 0.626D-03 0.122D-03 0.140D-02 0.101D-02-0.135D-04 Coeff: -0.126D-01-0.119D+00 0.889D-01 0.104D+01 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=9.97D-08 MaxDP=1.84D-06 DE=-1.17D-11 OVMax= 1.70D-06 Cycle 11 Pass 1 IDiag 1: E= -258.650042995614 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.25D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -258.650042995614 IErMin=11 ErrMin= 5.25D-09 ErrMax= 5.25D-09 EMaxC= 1.00D-01 BMatC= 1.73D-15 BMatP= 5.31D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.863D-05 0.850D-04 0.179D-04 0.203D-03 0.280D-03 0.532D-03 Coeff-Com: -0.996D-03-0.194D-01-0.100D-01 0.160D+00 0.869D+00 Coeff: -0.863D-05 0.850D-04 0.179D-04 0.203D-03 0.280D-03 0.532D-03 Coeff: -0.996D-03-0.194D-01-0.100D-01 0.160D+00 0.869D+00 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=5.36D-09 MaxDP=1.22D-07 DE=-9.66D-13 OVMax= 8.35D-08 SCF Done: E(RB+HF-LYP) = -258.650042996 A.U. after 11 cycles Convg = 0.5359D-08 -V/T = 2.5521 S**2 = 0.0000 KE= 1.666402045624D+02 PE=-7.347134723677D+02 EE= 2.394742856177D+02 Leave Link 502 at Mon Jun 2 09:01:39 2008, MaxMem= 1468006400 cpu: 4.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1107. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 09:01:41 2008, MaxMem= 1468006400 cpu: 1.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 09:01:41 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Mon Jun 2 09:01:43 2008, MaxMem= 1468006400 cpu: 3.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.37725491D-01 2.17992926D-15 9.55905547D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000028961 0.000000000 0.000135310 2 6 -0.000463639 0.000000000 -0.000376310 3 8 0.000434678 0.000000000 0.000241000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463639 RMS 0.000263047 Leave Link 716 at Mon Jun 2 09:01:43 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000487932 RMS 0.000306906 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 Trust test= 1.35D+00 RLast= 7.59D-03 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 A1 R1 0.02507 R2 0.03363 0.90593 A1 0.00385 0.00769 0.07530 Eigenvalues --- 0.02354 0.07547 0.90728 RFO step: Lambda=-4.46094776D-07. Quartic linear search produced a step of 0.52297. Iteration 1 RMS(Cart)= 0.00359061 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.55936 -0.00013 -0.00235 -0.00371 -0.00606 4.55330 R2 2.31475 0.00049 0.00046 0.00032 0.00078 2.31553 A1 2.25105 -0.00016 -0.00316 0.00126 -0.00191 2.24914 Item Value Threshold Converged? Maximum Force 0.000488 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.004568 0.001800 NO RMS Displacement 0.003591 0.001200 NO Predicted change in Energy=-7.576330D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 09:01:43 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.037080 0.000000 -0.230007 2 6 0 0.006365 0.000000 2.179102 3 8 0 0.974127 0.000000 2.930670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.409501 0.000000 3 O 3.318496 1.225324 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(3-) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 121.1986191 2.6217250 2.5662136 Leave Link 202 at Mon Jun 2 09:01:43 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 70.0048078855 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 09:01:44 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1107. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 09:01:44 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 09:01:45 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Jun 2 09:01:45 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 35520 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2146628. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467557428 LenX=1467557428 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -258.650041910465 DIIS: error= 1.03D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.650041910465 IErMin= 1 ErrMin= 1.03D-04 ErrMax= 1.03D-04 EMaxC= 1.00D-01 BMatC= 7.64D-07 BMatP= 7.64D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=6.46D-05 MaxDP=4.94D-04 OVMax= 6.04D-04 Cycle 2 Pass 1 IDiag 1: E= -258.650043187822 Delta-E= -0.000001277357 Rises=F Damp=F DIIS: error= 1.29D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.650043187822 IErMin= 1 ErrMin= 1.03D-04 ErrMax= 1.29D-04 EMaxC= 1.00D-01 BMatC= 7.10D-07 BMatP= 7.64D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 Coeff-Com: 0.486D+00 0.514D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.485D+00 0.515D+00 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=2.57D-05 MaxDP=3.73D-04 DE=-1.28D-06 OVMax= 4.56D-04 Cycle 3 Pass 1 IDiag 1: E= -258.650043386756 Delta-E= -0.000000198934 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -258.650043386756 IErMin= 1 ErrMin= 1.03D-04 ErrMax= 1.05D-04 EMaxC= 1.00D-01 BMatC= 4.82D-07 BMatP= 7.10D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: -0.554D-01 0.464D+00 0.591D+00 Coeff-En: 0.000D+00 0.428D+00 0.572D+00 Coeff: -0.554D-01 0.464D+00 0.591D+00 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=1.50D-05 MaxDP=1.88D-04 DE=-1.99D-07 OVMax= 2.25D-04 Cycle 4 Pass 1 IDiag 1: E= -258.650043767491 Delta-E= -0.000000380734 Rises=F Damp=F DIIS: error= 1.85D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.650043767491 IErMin= 4 ErrMin= 1.85D-05 ErrMax= 1.85D-05 EMaxC= 1.00D-01 BMatC= 1.78D-08 BMatP= 4.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.324D-01 0.279D+00 0.380D+00 0.373D+00 Coeff: -0.324D-01 0.279D+00 0.380D+00 0.373D+00 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=8.79D-06 MaxDP=1.14D-04 DE=-3.81D-07 OVMax= 1.63D-04 Cycle 5 Pass 1 IDiag 1: E= -258.650043784076 Delta-E= -0.000000016586 Rises=F Damp=F DIIS: error= 9.34D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.650043784076 IErMin= 5 ErrMin= 9.34D-06 ErrMax= 9.34D-06 EMaxC= 1.00D-01 BMatC= 5.53D-09 BMatP= 1.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-01 0.151D+00 0.214D+00 0.295D+00 0.360D+00 Coeff: -0.214D-01 0.151D+00 0.214D+00 0.295D+00 0.360D+00 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=7.46D-06 MaxDP=1.46D-04 DE=-1.66D-08 OVMax= 1.32D-04 Cycle 6 Pass 1 IDiag 1: E= -258.650043791727 Delta-E= -0.000000007650 Rises=F Damp=F DIIS: error= 6.39D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.650043791727 IErMin= 6 ErrMin= 6.39D-06 ErrMax= 6.39D-06 EMaxC= 1.00D-01 BMatC= 1.69D-09 BMatP= 5.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.604D-02 0.307D-01 0.533D-01 0.125D+00 0.345D+00 0.452D+00 Coeff: -0.604D-02 0.307D-01 0.533D-01 0.125D+00 0.345D+00 0.452D+00 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=3.12D-06 MaxDP=5.28D-05 DE=-7.65D-09 OVMax= 5.74D-05 Cycle 7 Pass 1 IDiag 1: E= -258.650043795438 Delta-E= -0.000000003711 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.650043795438 IErMin= 7 ErrMin= 1.08D-06 ErrMax= 1.08D-06 EMaxC= 1.00D-01 BMatC= 4.70D-11 BMatP= 1.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.947D-03-0.886D-02-0.116D-01 0.219D-01 0.755D-02 0.110D+00 Coeff-Com: 0.880D+00 Coeff: 0.947D-03-0.886D-02-0.116D-01 0.219D-01 0.755D-02 0.110D+00 Coeff: 0.880D+00 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=5.34D-07 MaxDP=7.79D-06 DE=-3.71D-09 OVMax= 9.63D-06 Cycle 8 Pass 1 IDiag 1: E= -258.650043795558 Delta-E= -0.000000000120 Rises=F Damp=F DIIS: error= 8.47D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.650043795558 IErMin= 8 ErrMin= 8.47D-08 ErrMax= 8.47D-08 EMaxC= 1.00D-01 BMatC= 2.54D-13 BMatP= 4.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-03-0.151D-02-0.248D-02-0.150D-02-0.728D-02-0.239D-02 Coeff-Com: 0.135D-01 0.100D+01 Coeff: 0.236D-03-0.151D-02-0.248D-02-0.150D-02-0.728D-02-0.239D-02 Coeff: 0.135D-01 0.100D+01 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=2.51D-06 DE=-1.20D-10 OVMax= 2.42D-06 Cycle 9 Pass 1 IDiag 1: E= -258.650043795559 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.22D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.650043795559 IErMin= 9 ErrMin= 5.22D-08 ErrMax= 5.22D-08 EMaxC= 1.00D-01 BMatC= 8.64D-14 BMatP= 2.54D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-04 0.172D-03 0.241D-03-0.183D-02 0.720D-03-0.793D-02 Coeff-Com: -0.543D-01 0.201D+00 0.862D+00 Coeff: -0.145D-04 0.172D-03 0.241D-03-0.183D-02 0.720D-03-0.793D-02 Coeff: -0.543D-01 0.201D+00 0.862D+00 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=4.41D-08 MaxDP=5.61D-07 DE=-1.25D-12 OVMax= 1.02D-06 Cycle 10 Pass 1 IDiag 1: E= -258.650043795559 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 7.13D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -258.650043795559 IErMin=10 ErrMin= 7.13D-09 ErrMax= 7.13D-09 EMaxC= 1.00D-01 BMatC= 2.41D-15 BMatP= 8.64D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.300D-04 0.202D-03 0.336D-03 0.159D-03 0.160D-02 0.713D-03 Coeff-Com: -0.392D-02-0.164D+00 0.274D-01 0.114D+01 Coeff: -0.300D-04 0.202D-03 0.336D-03 0.159D-03 0.160D-02 0.713D-03 Coeff: -0.392D-02-0.164D+00 0.274D-01 0.114D+01 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=2.54D-08 MaxDP=4.56D-07 DE=-6.82D-13 OVMax= 4.12D-07 Cycle 11 Pass 1 IDiag 1: E= -258.650043795559 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.73D-10 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -258.650043795559 IErMin=11 ErrMin= 7.73D-10 ErrMax= 7.73D-10 EMaxC= 1.00D-01 BMatC= 4.32D-17 BMatP= 2.41D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D-05-0.241D-04-0.357D-04 0.819D-05-0.124D-03 0.274D-03 Coeff-Com: 0.189D-02 0.799D-02-0.323D-01-0.785D-01 0.110D+01 Coeff: 0.272D-05-0.241D-04-0.357D-04 0.819D-05-0.124D-03 0.274D-03 Coeff: 0.189D-02 0.799D-02-0.323D-01-0.785D-01 0.110D+01 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=2.51D-09 MaxDP=5.96D-08 DE= 5.68D-14 OVMax= 4.68D-08 SCF Done: E(RB+HF-LYP) = -258.650043796 A.U. after 11 cycles Convg = 0.2511D-08 -V/T = 2.5522 S**2 = 0.0000 KE= 1.666387266211D+02 PE=-7.348228547784D+02 EE= 2.395292764763D+02 Leave Link 502 at Mon Jun 2 09:01:46 2008, MaxMem= 1468006400 cpu: 4.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1107. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 09:01:47 2008, MaxMem= 1468006400 cpu: 1.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 09:01:48 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Mon Jun 2 09:01:49 2008, MaxMem= 1468006400 cpu: 3.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.41861720D-01-7.59100226D-15 9.43753027D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000011240 0.000000000 0.000022440 2 6 0.000013716 0.000000000 -0.000021681 3 8 -0.000002476 0.000000000 -0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022440 RMS 0.000011994 Leave Link 716 at Mon Jun 2 09:01:50 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020832 RMS 0.000015325 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 Trust test= 1.06D+00 RLast= 6.40D-03 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 A1 R1 0.02205 R2 0.03884 0.91790 A1 0.00527 -0.00681 0.07388 Eigenvalues --- 0.01979 0.07440 0.91964 RFO step: Lambda=-2.09192680D-08. Quartic linear search produced a step of 0.06502. Iteration 1 RMS(Cart)= 0.00046454 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.55330 -0.00002 -0.00039 -0.00069 -0.00109 4.55221 R2 2.31553 -0.00001 0.00005 -0.00001 0.00004 2.31557 A1 2.24914 0.00002 -0.00012 0.00042 0.00029 2.24943 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000567 0.001800 YES RMS Displacement 0.000465 0.001200 YES Predicted change in Energy=-1.353165D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.4095 -DE/DX = 0.0 ! ! R2 R(2,3) 1.2253 -DE/DX = 0.0 ! ! A1 A(1,2,3) 128.8662 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 1 0.105 Angstoms. Leave Link 103 at Mon Jun 2 09:01:50 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.037080 0.000000 -0.230007 2 6 0 0.006365 0.000000 2.179102 3 8 0 0.974127 0.000000 2.930670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.409501 0.000000 3 O 3.318496 1.225324 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(3-) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 121.1986191 2.6217250 2.5662136 Leave Link 202 at Mon Jun 2 09:01:50 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -18.77253 -9.87590 -3.12495 -1.76605 -1.76209 Alpha occ. eigenvalues -- -1.76034 -0.67262 -0.11797 0.00276 0.00769 Alpha occ. eigenvalues -- 0.05445 0.14741 0.14973 0.15255 0.15314 Alpha occ. eigenvalues -- 0.16232 0.28889 0.32250 Alpha virt. eigenvalues -- 0.34705 0.36719 0.38518 0.38648 0.50473 Alpha virt. eigenvalues -- 0.52812 0.54343 0.59950 0.69815 0.74866 Alpha virt. eigenvalues -- 0.90643 1.00569 1.02824 1.04552 1.05086 Alpha virt. eigenvalues -- 1.07026 1.10530 1.15613 1.16029 1.22760 Alpha virt. eigenvalues -- 1.63193 2.10238 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -18.77253 -9.87590 -3.12495 -1.76605 -1.76209 1 1 Ag 1S 0.00011 0.00050 0.99543 -0.00017 0.00084 2 2S 0.00012 0.00093 -0.00929 0.00044 -0.00040 3 3S -0.00005 0.00076 0.00409 -0.00056 0.00027 4 4PX 0.00000 0.00000 -0.00091 0.25008 0.96707 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00009 0.00040 0.96707 -0.25013 7 5PX -0.00017 0.00016 -0.00014 0.00153 0.00604 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00007 0.00181 -0.00545 0.00509 -0.00132 10 6PX -0.00008 0.00002 0.00001 -0.00038 -0.00118 11 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 6PZ -0.00011 -0.00010 0.00167 -0.00096 0.00022 13 7D 0 0.00001 -0.00007 0.00162 0.00072 0.00019 14 7D+1 0.00004 0.00000 0.00042 -0.00038 0.00040 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 -0.00001 0.00000 0.00034 -0.00013 -0.00053 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 -0.00009 0.00075 -0.00245 0.00000 0.00006 19 8D+1 -0.00018 0.00006 -0.00014 0.00008 0.00017 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00002 0.00001 0.00008 0.00000 -0.00002 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00008 0.99778 -0.00022 -0.00080 0.00017 24 2S -0.00004 0.01327 -0.00172 0.00122 -0.00032 25 3S 0.00225 -0.00504 0.00638 0.00186 0.00019 26 4PX 0.00004 0.00287 0.00025 0.00039 0.00031 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00002 0.00173 -0.00033 -0.00286 0.00076 29 5PX 0.00114 -0.00083 0.00065 0.00078 0.00012 30 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PZ 0.00086 0.00140 -0.00612 0.00000 0.00001 32 3 O 1S 0.99882 -0.00013 0.00000 0.00000 0.00000 33 2S 0.00661 0.00034 0.00017 0.00051 0.00007 34 3S -0.00476 -0.00176 -0.00047 -0.00141 -0.00045 35 4PX -0.00119 0.00029 0.00015 -0.00008 0.00007 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ -0.00091 0.00033 -0.00021 0.00007 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0.03926 0.00076 0.00000 39 5PY 0.00000 0.05336 0.00000 0.00000 0.01024 40 5PZ 0.03441 0.00000 0.00601 -0.00344 0.00000 31 32 33 34 35 31 5PZ 0.03334 32 3 O 1S 0.00008 2.11681 33 2S -0.00011 -0.06903 0.58325 34 3S 0.00448 -0.04529 0.41190 0.51531 35 4PX 0.00031 0.00000 0.00000 0.00000 0.84994 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.01561 0.00000 0.00000 0.00000 0.00000 38 5PX 0.00293 0.00000 0.00000 0.00000 0.15702 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.02472 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.86168 37 4PZ 0.00000 0.84079 38 5PX 0.00000 0.00000 0.12733 39 5PY 0.20893 0.00000 0.00000 0.20357 40 5PZ 0.00000 0.16994 0.00000 0.00000 0.14769 Gross orbital populations: 1 1 1 Ag 1S 1.99085 2 2S 0.74970 3 3S 0.79305 4 4PX 1.99776 5 4PY 1.99808 6 4PZ 1.99831 7 5PX 0.00518 8 5PY -0.18577 9 5PZ -0.01285 10 6PX 0.00760 11 6PY 1.97720 12 6PZ 0.50880 13 7D 0 1.64112 14 7D+1 1.68143 15 7D-1 1.67324 16 7D+2 1.69468 17 7D-2 1.69466 18 8D 0 0.29239 19 8D+1 0.30562 20 8D-1 0.30342 21 8D+2 0.30526 22 8D-2 0.30534 23 2 C 1S 1.99846 24 2S 0.88903 25 3S 0.83949 26 4PX 0.77810 27 4PY 0.50685 28 4PZ 0.66099 29 5PX 0.10493 30 5PY 0.15545 31 5PZ 0.03020 32 3 O 1S 1.99921 33 2S 0.96843 34 3S 0.82576 35 4PX 1.14815 36 4PY 1.12638 37 4PZ 1.12785 38 5PX 0.30705 39 5PY 0.44515 40 5PZ 0.36345 Condensed to atoms (all electrons): 1 2 3 1 Ag 21.612947 0.192499 -0.080378 2 C 0.192499 5.292505 0.478495 3 O -0.080378 0.478495 7.913316 Mulliken atomic charges: 1 1 Ag -2.725068 2 C 0.036500 3 O -0.311432 Sum of Mulliken charges= -3.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -2.725068 2 C 0.036500 3 O -0.311432 Sum of Mulliken charges= -3.00000 Electronic spatial extent (au): = 596.9745 Charge= -3.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8689 Y= 0.0000 Z= 2.3988 Tot= 2.5513 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.1625 YY= -122.0870 ZZ= -100.4052 XY= 0.0000 XZ= -2.8112 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 26.0557 YY= -23.8687 ZZ= -2.1870 XY= 0.0000 XZ= -2.8112 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.2042 YYY= 0.0000 ZZZ= -50.0232 XYY= -1.5889 XXY= 0.0000 XXZ= -11.3827 XZZ= -16.8449 YZZ= 0.0000 YYZ= 8.4984 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -388.7035 YYYY= -1277.8502 ZZZZ= -1229.9609 XXXY= 0.0000 XXXZ= -47.7932 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -86.3475 ZZZY= 0.0000 XXYY= -277.1436 XXZZ= -268.4327 YYZZ= -395.3070 XXYZ= 0.0000 YYXZ= -12.9204 ZZXY= 0.0000 N-N= 7.000480788548D+01 E-N=-7.348228545368D+02 KE= 1.666387266211D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.77253 29.12495 2 O -9.87590 15.97438 3 O -3.12495 1.75324 4 O -1.76605 2.78029 5 O -1.76209 2.78044 6 O -1.76034 2.78084 7 O -0.67262 2.77193 8 O -0.11797 2.44246 9 O 0.00276 1.91022 10 O 0.00769 1.93928 11 O 0.05445 1.72136 12 O 0.14741 3.33744 13 O 0.14973 3.33585 14 O 0.15255 3.34686 15 O 0.15314 3.36240 16 O 0.16232 3.14712 17 O 0.28889 0.54020 18 O 0.32250 0.27011 19 V 0.34705 0.12523 20 V 0.36719 0.62505 21 V 0.38518 1.11518 22 V 0.38648 1.55038 23 V 0.50473 0.45517 24 V 0.52812 0.51547 25 V 0.54343 0.55372 26 V 0.59950 1.12723 27 V 0.69815 1.42836 28 V 0.74866 1.40721 29 V 0.90643 1.99771 30 V 1.00569 1.83893 31 V 1.02824 3.07446 32 V 1.04552 2.08910 33 V 1.05086 2.21026 34 V 1.07026 2.29519 35 V 1.10530 3.00597 36 V 1.15613 2.27399 37 V 1.16029 2.46466 38 V 1.22760 2.48004 39 V 1.63193 1.73885 40 V 2.10238 4.11688 Total kinetic energy from orbitals= 1.666387266211D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 09:01:51 2008, MaxMem= 1468006400 cpu: 1.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l607.exe) ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /BNDIDX / : Print bond indices based on the NAO density matrix Analyzing the SCF density Job title: Ag1CONBOm3 Storage needed: 5014 in NPA, 6551 in NBO (1468006337 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Ag 1 S Cor( 4S) 1.99897 -3.11272 2 Ag 1 S Val( 5S) 1.40800 0.29641 3 Ag 1 S Ryd( 6S) 0.00106 1.11327 4 Ag 1 px Cor( 4p) 1.99986 -1.76211 5 Ag 1 px Val( 5p) 0.00651 0.35046 6 Ag 1 px Ryd( 6p) 0.00014 0.52399 7 Ag 1 py Cor( 4p) 1.99991 -1.76014 8 Ag 1 py Val( 5p) 1.75534 0.33142 9 Ag 1 py Ryd( 6p) 0.00015 0.53008 10 Ag 1 pz Cor( 4p) 1.99849 -1.76263 11 Ag 1 pz Val( 5p) 0.46077 0.35323 12 Ag 1 pz Ryd( 6p) 0.00526 0.64346 13 Ag 1 dxy Val( 4d) 1.99999 0.15288 14 Ag 1 dxy Ryd( 5d) 0.00001 1.04994 15 Ag 1 dxz Val( 4d) 1.99074 0.14895 16 Ag 1 dxz Ryd( 5d) 0.00011 1.14794 17 Ag 1 dyz Val( 4d) 1.98032 0.15203 18 Ag 1 dyz Ryd( 5d) 0.00006 1.10958 19 Ag 1 dx2y2 Val( 4d) 1.99987 0.15287 20 Ag 1 dx2y2 Ryd( 5d) 0.00009 1.05136 21 Ag 1 dz2 Val( 4d) 1.94410 0.15194 22 Ag 1 dz2 Ryd( 5d) 0.00100 1.31118 23 C 2 S Cor( 1S) 1.99987 -9.77567 24 C 2 S Val( 2S) 1.59117 -0.01066 25 C 2 S Ryd( 3S) 0.01908 1.10547 26 C 2 px Val( 2p) 0.80198 0.38281 27 C 2 px Ryd( 3p) 0.01356 0.76045 28 C 2 py Val( 2p) 0.65260 0.30540 29 C 2 py Ryd( 3p) 0.00194 0.73570 30 C 2 pz Val( 2p) 0.71993 0.34354 31 C 2 pz Ryd( 3p) 0.00983 0.78842 32 O 3 S Cor( 1S) 1.99986 -18.54662 33 O 3 S Val( 2S) 1.74940 -0.55656 34 O 3 S Ryd( 3S) 0.00184 2.01878 35 O 3 px Val( 2p) 1.64505 0.05488 36 O 3 px Ryd( 3p) 0.00161 1.05656 37 O 3 py Val( 2p) 1.60875 0.10051 38 O 3 py Ryd( 3p) 0.00093 1.10462 39 O 3 pz Val( 2p) 1.62961 0.07083 40 O 3 pz Ryd( 3p) 0.00226 1.07624 [ 28 electrons found in the effective core potential] WARNING: 2 low occupancy (<1.9990e) core orbitals found on Ag 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Ag 1 -2.55073 35.99723 13.54564 0.00787 49.55073 C 2 0.19005 1.99987 3.76568 0.04440 5.80995 O 3 -0.63932 1.99986 6.63281 0.00665 8.63932 ======================================================================= * Total * -3.00000 39.99696 23.94412 0.05892 64.00000 Natural Population -------------------------------------------------------- Effective Core 28.00000 Core 11.99696 ( 99.9746% of 12) Valence 23.94412 ( 99.7672% of 24) Natural Minimal Basis 63.94108 ( 99.9079% of 64) Natural Rydberg Basis 0.05892 ( 0.0921% of 64) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Ag 1 [core]5S( 1.41)4d( 9.92)5p( 2.22)6p( 0.01) C 2 [core]2S( 1.59)2p( 2.17)3S( 0.02)3p( 0.03) O 3 [core]2S( 1.75)2p( 4.88) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 1.0749 0.2771 2. C 1.0749 0.0000 1.8419 3. O 0.2771 1.8419 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Ag 1.3520 2. C 2.9168 3. O 2.1189 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.6216 -0.0334 2. C 0.6216 0.0000 1.1990 3. O -0.0334 1.1990 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Ag 0.5882 2. C 1.8206 3. O 1.1656 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.8019 0.1585 2. C 0.8019 0.0000 0.4318 3. O 0.1585 0.4318 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Ag 0.9604 2. C 1.2337 3. O 0.5903 NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 63.23595 0.76405 6 4 0 8 2 2 0.28 2(2) 1.90 62.54752 1.45248 6 6 0 6 2 2 0.84 3(3) 1.90 63.23595 0.76405 6 4 0 8 2 2 0.28 4(1) 1.80 63.19633 0.80367 6 3 0 9 2 4 1.07 5(2) 1.80 63.03052 0.96948 6 4 0 8 1 4 0.28 6(3) 1.80 62.17685 1.82315 6 5 0 7 4 4 1.07 7(4) 1.80 63.03052 0.96948 6 4 0 8 1 4 0.28 8(5) 1.80 62.17685 1.82315 6 5 0 7 4 4 1.07 9(6) 1.80 63.03052 0.96948 6 4 0 8 1 4 0.28 10(7) 1.80 62.17685 1.82315 6 5 0 7 4 4 1.07 11(8) 1.80 63.03052 0.96948 6 4 0 8 1 4 0.28 12(9) 1.80 62.17685 1.82315 6 5 0 7 4 4 1.07 13(1) 1.70 63.19633 0.80367 6 3 0 9 1 4 1.07 14(2) 1.70 63.15887 0.84113 6 4 0 8 0 4 0.28 15(3) 1.70 62.56887 1.43113 6 4 0 8 1 4 1.07 16(4) 1.70 63.15887 0.84113 6 4 0 8 0 4 0.28 17(5) 1.70 62.56887 1.43113 6 4 0 8 1 4 1.07 18(6) 1.70 63.15887 0.84113 6 4 0 8 0 4 0.28 19(7) 1.70 62.56887 1.43113 6 4 0 8 1 4 1.07 20(8) 1.70 63.15887 0.84113 6 4 0 8 0 4 0.28 21(9) 1.70 62.56887 1.43113 6 4 0 8 1 4 1.07 22(1) 1.60 62.43918 1.56082 6 1 0 11 0 3 1.07 23(2) 1.60 62.43918 1.56082 6 1 0 11 0 3 1.07 24(1) 1.50 62.43918 1.56082 6 1 0 11 0 3 1.07 25(2) 1.50 62.43918 1.56082 6 1 0 11 0 3 1.07 26(1) 1.90 63.23595 0.76405 6 4 0 8 2 2 0.28 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 2 low occupancy (<1.9990e) core orbitals found on Ag 1 -------------------------------------------------------- Effective Core 28.00000 Core 11.99696 ( 99.975% of 12) Valence Lewis 23.23899 ( 96.829% of 24) ================== ============================ Total Lewis 63.23595 ( 98.806% of 64) ----------------------------------------------------- Valence non-Lewis 0.73551 ( 1.149% of 64) Rydberg non-Lewis 0.02854 ( 0.045% of 64) ================== ============================ Total non-Lewis 0.76405 ( 1.194% of 64) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95696) BD ( 1)Ag 1 - C 2 ( 7.32%) 0.2705*Ag 1 s( 6.41%)p14.56( 93.37%)d 0.03( 0.22%) 0.0000 0.2466 0.0573 0.0000 -0.0841 -0.0021 0.0000 0.0000 0.0000 0.0000 0.9518 0.1438 0.0000 0.0000 -0.0425 0.0014 0.0000 0.0000 -0.0025 -0.0021 0.0131 0.0156 ( 92.68%) 0.9627* C 2 s( 69.09%)p 0.45( 30.91%) 0.0000 0.8300 -0.0435 -0.4161 -0.0152 0.0000 0.0000 -0.3684 0.0089 2. (1.99999) BD ( 1) C 2 - O 3 ( 22.49%) 0.4743* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0271 0.0000 0.0000 ( 77.51%) 0.8804* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0023 0.0000 0.0000 3. (1.99902) BD ( 2) C 2 - O 3 ( 28.57%) 0.5345* C 2 s( 32.67%)p 2.06( 67.33%) 0.0000 -0.5505 -0.1538 -0.6440 0.0801 0.0000 0.0000 -0.4964 0.0752 ( 71.43%) 0.8451* O 3 s( 40.66%)p 1.46( 59.34%) 0.0000 -0.6370 -0.0292 0.6118 -0.0252 0.0000 0.0000 0.4670 -0.0194 4. (1.99768) BD ( 3) C 2 - O 3 ( 22.62%) 0.4756* C 2 s( 0.11%)p99.99( 99.89%) 0.0000 0.0332 -0.0050 -0.6244 0.0227 0.0000 0.0000 0.7800 0.0091 ( 77.38%) 0.8796* O 3 s( 0.01%)p99.99( 99.99%) 0.0000 -0.0105 0.0005 -0.6136 0.0000 0.0000 0.0000 0.7896 0.0002 5. (1.99897) CR ( 1)Ag 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99986) CR ( 2)Ag 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99991) CR ( 3)Ag 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99849) CR ( 4)Ag 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99987) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99986) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 11. (2.00000) LP ( 1)Ag 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 -0.0008 0.0000 0.0000 0.0000 0.9999 0.0006 0.0000 0.0000 0.0162 0.0007 0.0000 0.0000 0.0000 0.0000 12. (1.99999) LP ( 2)Ag 1 s( 0.12%)p 0.02( 0.00%)d99.99( 99.88%) 0.0000 0.0349 0.0017 0.0000 -0.0010 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0040 0.0011 0.0000 0.0000 0.0400 0.0008 0.0000 0.0000 0.9962 0.0008 -0.0692 -0.0008 13. (1.99974) LP ( 3)Ag 1 s( 12.30%)p 0.06( 0.73%)d 7.07( 86.97%) 0.0000 0.3506 -0.0105 0.0000 0.0079 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.0828 0.0201 0.0000 0.0000 -0.0600 0.0002 0.0000 0.0000 -0.0746 0.0042 -0.9276 0.0070 14. (1.99954) LP ( 4)Ag 1 s( 0.00%)p 1.00( 7.29%)d12.73( 92.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2698 0.0067 0.0000 0.0000 0.0000 -0.0158 0.0007 0.0000 0.0000 0.9628 -0.0020 0.0000 0.0000 0.0000 0.0000 15. (1.99655) LP ( 5)Ag 1 s( 0.57%)p 0.72( 0.42%)d99.99( 99.01%) -0.0003 0.0758 -0.0012 0.0001 0.0118 -0.0016 0.0000 0.0000 0.0000 -0.0002 -0.0633 -0.0041 0.0000 0.0000 -0.9895 -0.0003 0.0000 0.0000 0.0434 0.0001 0.0949 0.0006 16. (1.73632) LP ( 6)Ag 1 s( 0.00%)p 1.00( 92.71%)d 0.08( 7.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9629 -0.0058 0.0000 0.0000 0.0000 -0.0034 -0.0009 0.0000 0.0000 0.2699 0.0050 0.0000 0.0000 0.0000 0.0000 17. (1.58576) LP ( 7)Ag 1 s( 80.18%)p 0.07( 5.85%)d 0.17( 13.98%) 0.0000 0.8953 0.0152 0.0000 0.0266 0.0063 0.0000 0.0000 0.0000 0.0000 -0.2367 0.0409 0.0000 0.0000 0.1173 0.0029 0.0000 0.0000 -0.0125 0.0050 0.3540 0.0224 18. (0.00342) LP*( 8)Ag 1 s( 2.00%)p48.20( 96.39%)d 0.80( 1.61%) 0.0000 0.0002 0.1414 0.0000 -0.9748 -0.0672 0.0000 0.0000 0.0000 0.0000 -0.0957 -0.0081 0.0000 0.0000 -0.0055 0.0577 0.0000 0.0000 -0.0014 -0.0327 -0.0002 0.1078 19. (1.96744) LP ( 1) O 3 s( 59.36%)p 0.68( 40.64%) -0.0003 0.7702 -0.0173 0.4983 0.0074 0.0000 0.0000 0.3975 0.0086 20. (0.00099) RY*( 1)Ag 1 s( 34.57%)p 1.05( 36.28%)d 0.84( 29.15%) 0.0000 0.0417 0.5865 0.0000 0.0371 0.1852 0.0000 0.0000 0.0000 0.0000 0.0510 -0.5697 0.0000 0.0000 0.0002 0.2833 0.0000 0.0000 -0.0028 0.0325 -0.0107 -0.4583 21. (0.00015) RY*( 2)Ag 1 s( 20.38%)p 3.41( 69.58%)d 0.49( 10.04%) 0.0000 -0.0668 0.4465 0.0000 0.0131 0.2847 0.0000 0.0000 0.0000 0.0000 -0.1196 0.7747 0.0000 0.0000 -0.0021 -0.0338 0.0000 0.0000 0.0001 0.0191 -0.0052 -0.3144 22. (0.00002) RY*( 3)Ag 1 s( 16.80%)p 0.20( 3.36%)d 4.75( 79.84%) 23. (0.00000) RY*( 4)Ag 1 s( 5.36%)p16.85( 90.25%)d 0.82( 4.39%) 24. (0.00000) RY*( 5)Ag 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*( 6)Ag 1 s( 20.84%)p 0.17( 3.47%)d 3.63( 75.70%) 26. (0.00000) RY*( 7)Ag 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*( 8)Ag 1 s( 0.47%)p 0.64( 0.30%)d99.99( 99.23%) 28. (0.00000) RY*( 9)Ag 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 29. (0.01640) RY*( 1) C 2 s( 25.05%)p 2.99( 74.95%) 0.0000 -0.0822 0.4937 -0.1331 -0.7316 0.0000 0.0000 -0.0735 -0.4372 30. (0.00518) RY*( 2) C 2 s( 1.18%)p83.62( 98.82%) 0.0000 -0.0015 0.1087 -0.0274 0.5683 0.0000 0.0000 -0.0282 -0.8147 31. (0.00258) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0271 0.9996 0.0000 0.0000 32. (0.00017) RY*( 4) C 2 s( 71.89%)p 0.39( 28.11%) 0.0000 -0.0091 0.8478 -0.0609 0.3671 0.0000 0.0000 -0.0580 0.3732 33. (0.00192) RY*( 1) O 3 s( 0.46%)p99.99( 99.54%) 0.0000 0.0064 0.0674 0.0004 0.4626 0.0000 0.0000 0.0006 -0.8840 34. (0.00089) RY*( 2) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0023 1.0000 0.0000 0.0000 35. (0.00017) RY*( 3) O 3 s( 0.09%)p99.99( 99.91%) 0.0000 0.0281 -0.0118 -0.0143 -0.8852 0.0000 0.0000 -0.0106 -0.4639 36. (0.00005) RY*( 4) O 3 s( 99.42%)p 0.01( 0.58%) 37. (0.09471) BD*( 1)Ag 1 - C 2 ( 92.68%) 0.9627*Ag 1 s( 6.41%)p14.56( 93.37%)d 0.03( 0.22%) 0.0000 0.2466 0.0573 0.0000 -0.0841 -0.0021 0.0000 0.0000 0.0000 0.0000 0.9518 0.1438 0.0000 0.0000 -0.0425 0.0014 0.0000 0.0000 -0.0025 -0.0021 0.0131 0.0156 ( 7.32%) -0.2705* C 2 s( 69.09%)p 0.45( 30.91%) 0.0000 0.8300 -0.0435 -0.4161 -0.0152 0.0000 0.0000 -0.3684 0.0089 38. (0.26076) BD*( 1) C 2 - O 3 ( 77.51%) 0.8804* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0271 0.0000 0.0000 ( 22.49%) -0.4743* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0023 0.0000 0.0000 39. (0.02373) BD*( 2) C 2 - O 3 ( 71.43%) 0.8451* C 2 s( 32.67%)p 2.06( 67.33%) 0.0000 -0.5505 -0.1538 -0.6440 0.0801 0.0000 0.0000 -0.4964 0.0752 ( 28.57%) -0.5345* O 3 s( 40.66%)p 1.46( 59.34%) 0.0000 -0.6370 -0.0292 0.6118 -0.0252 0.0000 0.0000 0.4670 -0.0194 40. (0.35289) BD*( 3) C 2 - O 3 ( 77.38%) 0.8796* C 2 s( 0.11%)p99.99( 99.89%) 0.0000 0.0332 -0.0050 -0.6244 0.0227 0.0000 0.0000 0.7800 0.0091 ( 22.62%) -0.4756* O 3 s( 0.01%)p99.99( 99.99%) 0.0000 -0.0105 0.0005 -0.6136 0.0000 0.0000 0.0000 0.7896 0.0002 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Ag 1 - C 2 1.0 0.0 4.5 180.0 5.5 129.8 180.0 49.2 2. BD ( 1) C 2 - O 3 52.2 0.0 90.0 90.0 90.0 90.0 90.0 90.0 3. BD ( 2) C 2 - O 3 52.2 0.0 53.2 0.0 1.1 -- -- -- 4. BD ( 3) C 2 - O 3 52.2 0.0 37.3 180.0 89.5 142.2 0.0 90.0 16. LP ( 6)Ag 1 -- -- 90.0 90.0 -- -- -- -- 19. LP ( 1) O 3 -- -- 51.2 0.0 -- -- -- -- 38. BD*( 1) C 2 - O 3 52.2 0.0 90.0 90.0 90.0 90.0 90.0 90.0 40. BD*( 3) C 2 - O 3 52.2 0.0 37.3 180.0 89.5 142.2 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Ag 1 - C 2 / 37. BD*( 1)Ag 1 - C 2 0.69 0.40 0.015 1. BD ( 1)Ag 1 - C 2 / 39. BD*( 2) C 2 - O 3 11.21 0.94 0.092 3. BD ( 2) C 2 - O 3 / 29. RY*( 1) C 2 1.41 1.45 0.041 5. CR ( 1)Ag 1 / 39. BD*( 2) C 2 - O 3 0.56 4.04 0.043 5. CR ( 1)Ag 1 / 40. BD*( 3) C 2 - O 3 2.52 3.50 0.092 8. CR ( 4)Ag 1 / 40. BD*( 3) C 2 - O 3 1.13 2.15 0.048 9. CR ( 1) C 2 / 35. RY*( 3) O 3 0.58 10.80 0.070 9. CR ( 1) C 2 / 39. BD*( 2) C 2 - O 3 0.55 10.70 0.069 10. CR ( 1) O 3 / 29. RY*( 1) C 2 4.94 19.32 0.277 10. CR ( 1) O 3 / 37. BD*( 1)Ag 1 - C 2 0.62 18.94 0.099 13. LP ( 3)Ag 1 / 37. BD*( 1)Ag 1 - C 2 0.53 0.23 0.010 13. LP ( 3)Ag 1 / 40. BD*( 3) C 2 - O 3 1.24 0.22 0.016 14. LP ( 4)Ag 1 / 38. BD*( 1) C 2 - O 3 1.11 0.24 0.016 15. LP ( 5)Ag 1 / 39. BD*( 2) C 2 - O 3 0.76 0.78 0.022 16. LP ( 6)Ag 1 / 38. BD*( 1) C 2 - O 3 15.51 0.08 0.032 17. LP ( 7)Ag 1 / 21. RY*( 2)Ag 1 1.46 0.57 0.029 17. LP ( 7)Ag 1 / 22. RY*( 3)Ag 1 0.62 1.06 0.026 17. LP ( 7)Ag 1 / 37. BD*( 1)Ag 1 - C 2 10.21 0.11 0.033 17. LP ( 7)Ag 1 / 40. BD*( 3) C 2 - O 3 30.66 0.11 0.053 19. LP ( 1) O 3 / 18. LP*( 8)Ag 1 0.76 0.70 0.021 19. LP ( 1) O 3 / 29. RY*( 1) C 2 12.28 1.08 0.103 19. LP ( 1) O 3 / 37. BD*( 1)Ag 1 - C 2 6.00 0.71 0.059 38. BD*( 1) C 2 - O 3 / 31. RY*( 3) C 2 2.90 0.33 0.076 38. BD*( 1) C 2 - O 3 / 34. RY*( 2) O 3 1.13 0.70 0.070 40. BD*( 3) C 2 - O 3 / 30. RY*( 2) C 2 3.96 0.35 0.078 40. BD*( 3) C 2 - O 3 / 33. RY*( 1) O 3 1.73 0.72 0.075 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (COAg) 1. BD ( 1)Ag 1 - C 2 1.95696 -0.00855 39(g),37(g) 2. BD ( 1) C 2 - O 3 1.99999 0.00850 3. BD ( 2) C 2 - O 3 1.99902 -0.68586 29(g) 4. BD ( 3) C 2 - O 3 1.99768 0.00599 5. CR ( 1)Ag 1 1.99897 -3.11272 40(v),39(v) 6. CR ( 2)Ag 1 1.99986 -1.76211 7. CR ( 3)Ag 1 1.99991 -1.76014 8. CR ( 4)Ag 1 1.99849 -1.76263 40(v) 9. CR ( 1) C 2 1.99987 -9.77568 35(v),39(g) 10. CR ( 1) O 3 1.99986 -18.54751 29(v),37(v) 11. LP ( 1)Ag 1 2.00000 0.15284 12. LP ( 2)Ag 1 1.99999 0.15253 13. LP ( 3)Ag 1 1.99974 0.16483 40(v),37(g) 14. LP ( 4)Ag 1 1.99954 0.16376 38(v) 15. LP ( 5)Ag 1 1.99655 0.15061 39(v) 16. LP ( 6)Ag 1 1.73632 0.31963 38(v) 17. LP ( 7)Ag 1 1.58576 0.27829 40(v),37(g),21(g),22(g) 18. LP*( 8)Ag 1 0.00342 0.38917 19. LP ( 1) O 3 1.96744 -0.31516 29(v),37(v),18(r) 20. RY*( 1)Ag 1 0.00099 0.73884 21. RY*( 2)Ag 1 0.00015 0.85108 22. RY*( 3)Ag 1 0.00002 1.34126 23. RY*( 4)Ag 1 0.00000 0.57944 24. RY*( 5)Ag 1 0.00000 1.04994 25. RY*( 6)Ag 1 0.00000 1.17393 26. RY*( 7)Ag 1 0.00000 1.10960 27. RY*( 8)Ag 1 0.00000 1.05553 28. RY*( 9)Ag 1 0.00000 0.53015 29. RY*( 1) C 2 0.01640 0.76759 30. RY*( 2) C 2 0.00518 0.73478 31. RY*( 3) C 2 0.00258 0.73236 32. RY*( 4) C 2 0.00017 1.10883 33. RY*( 1) O 3 0.00192 1.11129 34. RY*( 2) O 3 0.00089 1.10478 35. RY*( 3) O 3 0.00017 1.02530 36. RY*( 4) O 3 0.00005 2.01031 37. BD*( 1)Ag 1 - C 2 0.09471 0.39101 38. BD*( 1) C 2 - O 3 0.26076 0.40061 31(g),34(g) 39. BD*( 2) C 2 - O 3 0.02373 0.92786 40. BD*( 3) C 2 - O 3 0.35289 0.38783 30(g),18(v),37(g),33(g) ------------------------------- Total Lewis 63.23595 ( 98.8062%) Valence non-Lewis 0.73551 ( 1.1492%) Rydberg non-Lewis 0.02854 ( 0.0446%) ------------------------------- Total unit 1 64.00000 (100.0000%) Charge unit 1 -3.00000 Sorting of NBOs: 10 9 5 8 6 7 3 19 1 4 Sorting of NBOs: 2 15 12 11 14 13 17 16 40 18 Sorting of NBOs: 37 38 28 23 31 30 20 29 21 39 Sorting of NBOs: 35 24 27 34 32 26 33 25 22 36 Reordering of NBOs for storage: 10 9 5 8 6 7 3 19 1 4 Reordering of NBOs for storage: 2 15 12 11 14 13 17 16 40 18 Reordering of NBOs for storage: 37 38 39 28 23 31 30 20 29 21 Reordering of NBOs for storage: 35 24 27 34 32 26 33 25 22 36 Labels of output orbitals: CR CR CR CR CR CR BD LP BD BD BD LP LP LP LP LP LP LP BD* LP* Labels of output orbitals: BD* BD* BD* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Leave Link 607 at Mon Jun 2 09:01:59 2008, MaxMem= 1468006400 cpu: 9.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l9999.exe) Final structure in terms of initial Z-matrix: Ag C,1,R1 O,2,R2,1,A1 Variables: R1=2.40950061 R2=1.22532365 A1=128.86616126 1\1\GINC-CO-COMPUTE2\FOpt\RB3LYP\LANL2DZ\C1Ag1O1(3-)\ZNAMESKI\02-Jun-2 008\0\\#P B3LYP/LANL2DZ Opt Pop(Full,NBOread,SaveNBOs) nosymm\\Ag1CONB Om3\\-3,1\Ag,-0.0370796765,0.,-0.2300067506\C,0.0063645167,0.,2.179102 166\O,0.974126891,0.,2.930669883\\Version=IA64L-G03RevE.01\HF=-258.650 0438\RMSD=2.511e-09\RMSF=1.199e-05\Thermal=0.\Dipole=0.8824555,0.,6.46 68803\PG=CS [SG(C1Ag1O1)]\\@ The best way to pay for a lovely moment is to enjoy it. -- Richard Bach Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon Jun 2 09:02:00 2008.