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/356772/Gau-14041.inp -scrdir=/scratch/batch/356772/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 14046. 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=Ag1CORamTm1.chk %mem=1400MW %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- #P B3LYP/LANL2DZ Opt(VeryTight) SCF=Tight Int=FineGrid nosymm Pop(Regu lar) Freq=Raman ---------------------------------------------------------------------- 1/7=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=-5,75=4/1,2,3; 4//1; 5/5=2,32=2,38=5/2; 6/28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110,15=1/2; 6/19=2,28=1/1; 99//99; 2/9=110,15=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5,75=4/1,2,3; 4/5=5,16=3/1; 5/5=2,32=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110,15=1/2; 6/19=2,28=1/1; 99/9=1/99; Leave Link 1 at Mon Jun 2 10:25:42 2008, MaxMem= 1468006400 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ----------- Ag1CORamTm1 ----------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 Ag C 1 R1 O 2 R2 1 A1 Variables: R1 1.9592 R2 1.1831 A1 140.1941 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 10:25:44 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) 1.9592 estimate D2E/DX2 ! ! R2 R(2,3) 1.1831 estimate D2E/DX2 ! ! A1 A(1,2,3) 140.1941 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 10:25:44 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 1.959200 3 8 0 0.757407 0.000000 2.868078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 1.959200 0.000000 3 O 2.966402 1.183100 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(1-) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 222.9607630 3.4201074 3.3684373 Leave Link 202 at Mon Jun 2 10:25:46 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 17 alpha electrons 17 beta electrons nuclear repulsion energy 79.3760138333 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= 4 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 10:25:46 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= 1142. 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= 4 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 10:25:47 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 10:25:47 2008, MaxMem= 1468006400 cpu: 0.1 (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= 1608.91172342480 Leave Link 401 at Mon Jun 2 10:25:48 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= -258.775559267791 DIIS: error= 2.02D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.775559267791 IErMin= 1 ErrMin= 2.02D-01 ErrMax= 2.02D-01 EMaxC= 1.00D-01 BMatC= 4.32D-01 BMatP= 4.32D-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= 0.137 Goal= None Shift= 0.000 GapD= 0.137 DampG=1.000 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=4.23D-02 MaxDP=5.61D-01 OVMax= 6.89D-01 Cycle 2 Pass 1 IDiag 1: E= -258.838091738107 Delta-E= -0.062532470316 Rises=F Damp=T DIIS: error= 1.75D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.838091738107 IErMin= 2 ErrMin= 1.75D-01 ErrMax= 1.75D-01 EMaxC= 1.00D-01 BMatC= 2.78D-01 BMatP= 4.32D-01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: -0.281D+01 0.381D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.25D-02 MaxDP=4.74D-01 DE=-6.25D-02 OVMax= 1.03D-01 Cycle 3 Pass 1 IDiag 1: E= -258.815419405330 Delta-E= 0.022672332777 Rises=F Damp=F DIIS: error= 6.11D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -258.838091738107 IErMin= 3 ErrMin= 6.11D-02 ErrMax= 6.11D-02 EMaxC= 1.00D-01 BMatC= 2.10D-01 BMatP= 2.78D-01 IDIUse=3 WtCom= 3.89D-01 WtEn= 6.11D-01 EnCoef did 100 forward-backward iterations Coeff-Com: 0.258D+01-0.257D+01 0.989D+00 Coeff-En: 0.448D+00 0.204D-01 0.532D+00 Coeff: 0.128D+01-0.985D+00 0.709D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=2.42D-02 MaxDP=2.71D-01 DE= 2.27D-02 OVMax= 5.52D-01 Cycle 4 Pass 1 IDiag 1: E= -258.997474308769 Delta-E= -0.182054903438 Rises=F Damp=F DIIS: error= 2.93D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.997474308769 IErMin= 4 ErrMin= 2.93D-02 ErrMax= 2.93D-02 EMaxC= 1.00D-01 BMatC= 3.95D-02 BMatP= 2.10D-01 IDIUse=3 WtCom= 7.07D-01 WtEn= 2.93D-01 Coeff-Com: -0.142D+01 0.168D+01 0.569D-02 0.734D+00 Coeff-En: 0.000D+00 0.000D+00 0.251D+00 0.749D+00 Coeff: -0.101D+01 0.119D+01 0.776D-01 0.739D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.63D-02 MaxDP=1.47D-01 DE=-1.82D-01 OVMax= 4.65D-01 Cycle 5 Pass 1 IDiag 1: E= -258.997663654244 Delta-E= -0.000189345475 Rises=F Damp=F DIIS: error= 2.13D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.997663654244 IErMin= 5 ErrMin= 2.13D-02 ErrMax= 2.13D-02 EMaxC= 1.00D-01 BMatC= 3.74D-02 BMatP= 3.95D-02 IDIUse=3 WtCom= 7.87D-01 WtEn= 2.13D-01 Coeff-Com: -0.112D+01 0.126D+01-0.637D-01 0.599D+00 0.320D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.499D+00 0.501D+00 Coeff: -0.881D+00 0.995D+00-0.501D-01 0.578D+00 0.358D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=7.26D-03 MaxDP=5.41D-02 DE=-1.89D-04 OVMax= 1.57D-01 Cycle 6 Pass 1 IDiag 1: E= -259.061944694872 Delta-E= -0.064281040628 Rises=F Damp=F DIIS: error= 4.27D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.061944694872 IErMin= 6 ErrMin= 4.27D-03 ErrMax= 4.27D-03 EMaxC= 1.00D-01 BMatC= 1.15D-03 BMatP= 3.74D-02 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.27D-02 Coeff-Com: -0.491D+00 0.558D+00-0.722D-01 0.237D+00 0.705D-01 0.697D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.331D-01 0.000D+00 0.967D+00 Coeff: -0.470D+00 0.534D+00-0.691D-01 0.228D+00 0.675D-01 0.709D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.00D-03 MaxDP=2.02D-02 DE=-6.43D-02 OVMax= 4.97D-02 Cycle 7 Pass 1 IDiag 1: E= -259.064234542452 Delta-E= -0.002289847580 Rises=F Damp=F DIIS: error= 2.02D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.064234542452 IErMin= 7 ErrMin= 2.02D-03 ErrMax= 2.02D-03 EMaxC= 1.00D-01 BMatC= 1.54D-04 BMatP= 1.15D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.02D-02 Coeff-Com: -0.112D+00 0.127D+00-0.188D-01 0.684D-01-0.188D-01 0.363D+00 Coeff-Com: 0.592D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.110D+00 0.124D+00-0.185D-01 0.670D-01-0.184D-01 0.355D+00 Coeff: 0.600D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.76D-04 MaxDP=3.96D-03 DE=-2.29D-03 OVMax= 4.43D-03 Cycle 8 Pass 1 IDiag 1: E= -259.064382656021 Delta-E= -0.000148113569 Rises=F Damp=F DIIS: error= 6.48D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.064382656021 IErMin= 8 ErrMin= 6.48D-04 ErrMax= 6.48D-04 EMaxC= 1.00D-01 BMatC= 1.82D-05 BMatP= 1.54D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.48D-03 Coeff-Com: -0.430D-01 0.486D-01-0.352D-03 0.128D-01-0.149D-01-0.199D-01 Coeff-Com: 0.238D+00 0.779D+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 0.100D+01 Coeff: -0.427D-01 0.483D-01-0.350D-03 0.127D-01-0.148D-01-0.198D-01 Coeff: 0.236D+00 0.780D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.35D-04 MaxDP=1.40D-03 DE=-1.48D-04 OVMax= 2.59D-03 Cycle 9 Pass 1 IDiag 1: E= -259.064398821511 Delta-E= -0.000016165490 Rises=F Damp=F DIIS: error= 2.95D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.064398821511 IErMin= 9 ErrMin= 2.95D-04 ErrMax= 2.95D-04 EMaxC= 1.00D-01 BMatC= 5.56D-06 BMatP= 1.82D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.95D-03 Coeff-Com: -0.877D-02 0.989D-02 0.131D-02 0.421D-02-0.393D-02-0.569D-01 Coeff-Com: -0.495D-01 0.697D-02 0.110D+01 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: -0.874D-02 0.986D-02 0.131D-02 0.419D-02-0.392D-02-0.567D-01 Coeff: -0.494D-01 0.695D-02 0.110D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.17D-04 MaxDP=1.13D-03 DE=-1.62D-05 OVMax= 2.32D-03 Cycle 10 Pass 1 IDiag 1: E= -259.064410064429 Delta-E= -0.000011242918 Rises=F Damp=F DIIS: error= 4.35D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.064410064429 IErMin=10 ErrMin= 4.35D-05 ErrMax= 4.35D-05 EMaxC= 1.00D-01 BMatC= 1.40D-07 BMatP= 5.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D-03 0.316D-03 0.315D-04 0.764D-03-0.297D-03-0.625D-02 Coeff-Com: -0.706D-02-0.450D-01 0.525D-01 0.101D+01 Coeff: -0.287D-03 0.316D-03 0.315D-04 0.764D-03-0.297D-03-0.625D-02 Coeff: -0.706D-02-0.450D-01 0.525D-01 0.101D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.24D-05 MaxDP=2.06D-04 DE=-1.12D-05 OVMax= 4.63D-04 Cycle 11 Pass 1 IDiag 1: E= -259.064410360422 Delta-E= -0.000000295993 Rises=F Damp=F DIIS: error= 5.23D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -259.064410360422 IErMin=11 ErrMin= 5.23D-06 ErrMax= 5.23D-06 EMaxC= 1.00D-01 BMatC= 1.92D-09 BMatP= 1.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-03 0.171D-03-0.442D-04 0.284D-03-0.285D-04-0.889D-03 Coeff-Com: -0.824D-03-0.100D-01-0.144D-01 0.338D+00 0.688D+00 Coeff: -0.154D-03 0.171D-03-0.442D-04 0.284D-03-0.285D-04-0.889D-03 Coeff: -0.824D-03-0.100D-01-0.144D-01 0.338D+00 0.688D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=3.12D-05 DE=-2.96D-07 OVMax= 5.61D-05 Cycle 12 Pass 1 IDiag 1: E= -259.064410364438 Delta-E= -0.000000004016 Rises=F Damp=F DIIS: error= 2.29D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -259.064410364438 IErMin=12 ErrMin= 2.29D-06 ErrMax= 2.29D-06 EMaxC= 1.00D-01 BMatC= 2.01D-10 BMatP= 1.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-05-0.298D-05-0.550D-05 0.174D-04 0.204D-05 0.163D-03 Coeff-Com: -0.118D-04 0.948D-03-0.715D-02-0.269D-02 0.745D-01 0.934D+00 Coeff: 0.278D-05-0.298D-05-0.550D-05 0.174D-04 0.204D-05 0.163D-03 Coeff: -0.118D-04 0.948D-03-0.715D-02-0.269D-02 0.745D-01 0.934D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=7.65D-07 MaxDP=7.00D-06 DE=-4.02D-09 OVMax= 1.48D-05 Cycle 13 Pass 1 IDiag 1: E= -259.064410364818 Delta-E= -0.000000000380 Rises=F Damp=F DIIS: error= 6.98D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -259.064410364818 IErMin=13 ErrMin= 6.98D-08 ErrMax= 6.98D-08 EMaxC= 1.00D-01 BMatC= 2.38D-13 BMatP= 2.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-05 0.226D-05 0.385D-06-0.193D-05 0.133D-05 0.228D-04 Coeff-Com: 0.477D-04 0.196D-03-0.485D-03-0.416D-02-0.906D-02 0.603D-01 Coeff-Com: 0.953D+00 Coeff: -0.200D-05 0.226D-05 0.385D-06-0.193D-05 0.133D-05 0.228D-04 Coeff: 0.477D-04 0.196D-03-0.485D-03-0.416D-02-0.906D-02 0.603D-01 Coeff: 0.953D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=5.95D-08 MaxDP=5.68D-07 DE=-3.80D-10 OVMax= 1.02D-06 Cycle 14 Pass 1 IDiag 1: E= -259.064410364819 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.42D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -259.064410364819 IErMin=14 ErrMin= 1.42D-08 ErrMax= 1.42D-08 EMaxC= 1.00D-01 BMatC= 8.65D-15 BMatP= 2.38D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-06-0.224D-06-0.110D-07-0.371D-06-0.108D-06-0.139D-05 Coeff-Com: -0.381D-06-0.351D-04 0.699D-04 0.750D-03-0.153D-02-0.216D-01 Coeff-Com: -0.106D+00 0.113D+01 Coeff: 0.200D-06-0.224D-06-0.110D-07-0.371D-06-0.108D-06-0.139D-05 Coeff: -0.381D-06-0.351D-04 0.699D-04 0.750D-03-0.153D-02-0.216D-01 Coeff: -0.106D+00 0.113D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.88D-08 MaxDP=2.12D-07 DE=-7.96D-13 OVMax= 3.63D-07 Cycle 15 Pass 1 IDiag 1: E= -259.064410364819 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.82D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -259.064410364819 IErMin=15 ErrMin= 4.82D-09 ErrMax= 4.82D-09 EMaxC= 1.00D-01 BMatC= 9.50D-16 BMatP= 8.65D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-06-0.131D-06-0.912D-08 0.370D-07-0.262D-07-0.381D-06 Coeff-Com: -0.137D-05-0.183D-05-0.495D-05 0.730D-04-0.710D-05-0.127D-03 Coeff-Com: -0.813D-02-0.425D-01 0.105D+01 Coeff: 0.116D-06-0.131D-06-0.912D-08 0.370D-07-0.262D-07-0.381D-06 Coeff: -0.137D-05-0.183D-05-0.495D-05 0.730D-04-0.710D-05-0.127D-03 Coeff: -0.813D-02-0.425D-01 0.105D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.71D-09 MaxDP=2.59D-08 DE= 2.27D-13 OVMax= 5.00D-08 SCF Done: E(RB+HF-LYP) = -259.064410365 A.U. after 15 cycles Convg = 0.2707D-08 -V/T = 2.5544 S**2 = 0.0000 KE= 1.666659311232D+02 PE=-7.440108286775D+02 EE= 2.389044733562D+02 Leave Link 502 at Mon Jun 2 10:25:50 2008, MaxMem= 1468006400 cpu: 5.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. 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2.09470 24 2S -0.00055 0.00000 -0.19960 0.50433 25 3S -0.00265 0.00000 -0.21053 0.42057 0.60803 26 4PX -0.00121 0.00000 0.04498 -0.06856 -0.34780 27 4PY 0.00000 0.00007 0.00000 0.00000 0.00000 28 4PZ 0.00124 0.00000 0.03206 -0.04490 -0.19478 29 5PX -0.00335 0.00000 0.03950 -0.08996 -0.13746 30 5PY 0.00000 -0.00197 0.00000 0.00000 0.00000 31 5PZ 0.00090 0.00000 0.01509 -0.02867 0.01685 32 3 O 1S -0.00041 0.00000 0.01067 -0.00923 0.03147 33 2S 0.00037 0.00000 -0.01879 0.01109 -0.07273 34 3S 0.00340 0.00000 0.03341 -0.11896 -0.12344 35 4PX 0.00260 0.00000 0.05558 -0.15203 0.17156 36 4PY 0.00000 0.00322 0.00000 0.00000 0.00000 37 4PZ -0.00270 0.00000 0.08728 -0.22014 -0.02104 38 5PX 0.00281 0.00000 0.00223 -0.01024 0.10875 39 5PY 0.00000 0.00370 0.00000 0.00000 0.00000 40 5PZ -0.00330 0.00000 0.01765 -0.04377 -0.03275 26 27 28 29 30 26 4PX 0.56311 27 4PY 0.00000 0.30447 28 4PZ 0.10215 0.00000 0.53659 29 5PX 0.11670 0.00000 -0.05796 0.06484 30 5PY 0.00000 0.06949 0.00000 0.00000 0.01702 31 5PZ -0.07064 0.00000 -0.00482 -0.00942 0.00000 32 3 O 1S -0.04950 0.00000 -0.05598 -0.00498 0.00000 33 2S 0.12072 0.00000 0.13083 0.01858 0.00000 34 3S 0.03635 0.00000 0.02240 0.03941 0.00000 35 4PX -0.06382 0.00000 -0.45260 0.01728 0.00000 36 4PY 0.00000 0.45701 0.00000 0.00000 0.09307 37 4PZ -0.44598 0.00000 -0.17558 0.03367 0.00000 38 5PX -0.01173 0.00000 -0.11377 -0.01910 0.00000 39 5PY 0.00000 0.18581 0.00000 0.00000 0.03637 40 5PZ -0.10512 0.00000 -0.01573 0.02052 0.00000 31 32 33 34 35 31 5PZ 0.01308 32 3 O 1S 0.00083 2.11730 33 2S 0.00273 -0.25545 0.59306 34 3S 0.02064 -0.24222 0.51154 0.51055 35 4PX 0.02004 -0.01885 0.03132 0.14582 0.90797 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.08290 -0.02641 0.04610 0.21049 -0.03358 38 5PX 0.00409 -0.02415 0.05554 0.06674 0.34841 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.02173 -0.03402 0.07914 0.10849 -0.10167 36 37 38 39 40 36 4PY 0.79684 37 4PZ 0.00000 0.85224 38 5PX 0.00000 -0.10548 0.15734 39 5PY 0.33820 0.00000 0.00000 0.14515 40 5PZ 0.00000 0.28163 -0.06739 0.00000 0.11289 Full Mulliken population analysis: 1 2 3 4 5 1 1 Ag 1S 1.97604 2 2S 0.00441 0.57238 3 3S 0.00653 0.33526 0.45524 4 4PX 0.00000 0.00000 0.00000 1.99826 5 4PY 0.00000 0.00000 0.00000 0.00000 1.99688 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00137 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00187 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 -0.00010 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 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 0.00000 -0.00096 0.00185 0.00000 0.00000 24 2S -0.00039 0.01489 -0.02216 0.00000 0.00000 25 3S -0.00140 -0.03791 -0.12911 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 -0.00044 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 -0.00017 28 4PZ -0.00085 0.03733 0.00658 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 -0.00079 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 -0.00031 31 5PZ 0.00255 0.01309 0.00826 0.00000 0.00000 32 3 O 1S 0.00000 0.00002 -0.00019 0.00000 0.00000 33 2S 0.00000 -0.00039 0.00271 0.00000 0.00000 34 3S 0.00001 0.00022 0.01140 0.00000 0.00000 35 4PX 0.00000 0.00086 0.00131 0.00000 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 -0.00436 -0.00460 0.00000 0.00000 38 5PX 0.00004 0.00507 0.00538 0.00000 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 -0.00002 40 5PZ -0.00015 -0.01544 -0.01472 -0.00001 0.00000 6 7 8 9 10 6 4PZ 2.02910 7 5PX 0.00000 0.00509 8 5PY 0.00000 0.00000 0.00092 9 5PZ -0.00287 0.00000 0.00000 0.03401 10 6PX 0.00000 0.00135 0.00000 0.00000 0.00327 11 6PY 0.00000 0.00000 -0.00042 0.00000 0.00000 12 6PZ -0.00189 0.00000 0.00000 0.02032 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 0.00003 0.00000 0.00000 -0.00298 0.00000 24 2S -0.00273 0.00000 0.00000 0.03677 0.00000 25 3S -0.01461 0.00000 0.00000 0.08086 0.00000 26 4PX 0.00000 0.00748 0.00000 0.00000 0.00193 27 4PY 0.00000 0.00000 0.00077 0.00000 0.00000 28 4PZ -0.00652 0.00000 0.00000 0.00844 0.00000 29 5PX 0.00000 0.00584 0.00000 0.00000 0.00431 30 5PY 0.00000 0.00000 0.00102 0.00000 0.00000 31 5PZ -0.00097 0.00000 0.00000 -0.00058 0.00000 32 3 O 1S 0.00000 0.00001 0.00000 0.00006 -0.00003 33 2S 0.00000 -0.00011 0.00000 -0.00116 0.00036 34 3S 0.00008 -0.00064 0.00000 -0.00442 0.00111 35 4PX 0.00000 -0.00042 0.00000 -0.00124 -0.00004 36 4PY 0.00000 0.00000 -0.00004 0.00000 0.00000 37 4PZ 0.00000 0.00067 0.00000 -0.00097 -0.00006 38 5PX 0.00024 -0.00120 0.00000 -0.00281 -0.00067 39 5PY 0.00000 0.00000 -0.00025 0.00000 0.00000 40 5PZ -0.00020 0.00047 0.00000 0.00028 -0.00021 11 12 13 14 15 11 6PY 0.00086 12 6PZ 0.00000 0.14341 13 7D 0 0.00000 0.00000 1.42796 14 7D+1 0.00000 0.00000 0.00000 1.49754 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.44814 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 0.15843 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.17297 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.17155 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 -0.00092 -0.00001 0.00000 0.00000 24 2S 0.00000 0.00939 0.00061 0.00000 0.00000 25 3S 0.00000 0.08096 -0.00856 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00170 0.00000 27 4PY 0.00065 0.00000 0.00000 0.00000 0.00551 28 4PZ 0.00000 0.00078 0.01878 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00333 0.00000 30 5PY 0.00028 0.00000 0.00000 0.00000 0.00505 31 5PZ 0.00000 0.00397 0.00024 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 -0.00057 0.00000 0.00000 0.00000 34 3S 0.00000 -0.00266 0.00033 -0.00020 0.00000 35 4PX 0.00000 -0.00142 0.00002 0.00000 0.00000 36 4PY 0.00052 0.00000 0.00000 0.00000 -0.00001 37 4PZ 0.00000 0.00020 -0.00003 -0.00002 0.00000 38 5PX 0.00000 -0.00444 0.00090 -0.00004 0.00000 39 5PY 0.00131 0.00000 0.00000 0.00000 -0.00069 40 5PZ 0.00000 0.00157 -0.00135 -0.00089 0.00000 16 17 18 19 20 16 7D+2 1.52461 17 7D-2 0.00000 1.52459 18 8D 0 0.00000 0.00000 0.09980 19 8D+1 0.00000 0.00000 0.00000 0.11160 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.11337 21 8D+2 0.17900 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.17903 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 -0.00031 0.00000 0.00000 24 2S 0.00000 0.00000 0.00418 0.00000 0.00000 25 3S 0.00000 0.00000 -0.01546 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00424 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00882 28 4PZ 0.00000 0.00000 0.00750 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00594 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 0.00739 31 5PZ 0.00000 0.00000 0.00003 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 -0.00003 0.00001 0.00000 33 2S 0.00000 0.00000 0.00054 -0.00019 0.00000 34 3S 0.00000 0.00000 0.00250 -0.00162 0.00000 35 4PX 0.00000 0.00000 0.00113 -0.00005 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 -0.00059 37 4PZ 0.00000 0.00000 -0.00093 -0.00065 0.00000 38 5PX 0.00000 0.00000 0.00366 -0.00047 0.00000 39 5PY 0.00000 0.00001 0.00000 0.00000 -0.00332 40 5PZ 0.00001 0.00000 -0.00396 -0.00221 0.00000 21 22 23 24 25 21 8D+2 0.11709 22 8D-2 0.00000 0.11709 23 2 C 1S 0.00000 0.00000 2.09470 24 2S 0.00000 0.00000 -0.05006 0.50433 25 3S 0.00000 0.00000 -0.03793 0.33521 0.60803 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 -0.00026 0.00176 33 2S 0.00000 0.00000 -0.00024 0.00220 -0.02236 34 3S 0.00002 0.00000 0.00242 -0.04668 -0.06990 35 4PX 0.00000 0.00000 -0.00165 0.02633 -0.01949 36 4PY 0.00000 0.00001 0.00000 0.00000 0.00000 37 4PZ 0.00001 0.00000 -0.00311 0.04574 0.00287 38 5PX 0.00005 0.00000 -0.00023 0.00399 -0.03769 39 5PY 0.00000 0.00009 0.00000 0.00000 0.00000 40 5PZ 0.00006 0.00000 -0.00218 0.02046 0.01362 26 27 28 29 30 26 4PX 0.56311 27 4PY 0.00000 0.30447 28 4PZ 0.00000 0.00000 0.53659 29 5PX 0.06288 0.00000 0.00000 0.06484 30 5PY 0.00000 0.03744 0.00000 0.00000 0.01702 31 5PZ 0.00000 0.00000 -0.00260 0.00000 0.00000 32 3 O 1S -0.00218 0.00000 -0.00295 -0.00026 0.00000 33 2S 0.02792 0.00000 0.03631 0.00484 0.00000 34 3S 0.01001 0.00000 0.00740 0.01558 0.00000 35 4PX 0.00213 0.00000 0.10321 0.00183 0.00000 36 4PY 0.00000 0.07158 0.00000 0.00000 0.01675 37 4PZ 0.10170 0.00000 0.02055 -0.00299 0.00000 38 5PX -0.00182 0.00000 0.03038 -0.00811 0.00000 39 5PY 0.00000 0.07023 0.00000 0.00000 0.02223 40 5PZ 0.02807 0.00000 -0.00091 -0.00460 0.00000 31 32 33 34 35 31 5PZ 0.01308 32 3 O 1S 0.00005 2.11730 33 2S 0.00085 -0.06973 0.59306 34 3S 0.00979 -0.04438 0.40446 0.51055 35 4PX -0.00178 0.00000 0.00000 0.00000 0.90797 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00607 0.00000 0.00000 0.00000 0.00000 38 5PX -0.00092 0.00000 0.00000 0.00000 0.17630 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.00744 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.79684 37 4PZ 0.00000 0.85224 38 5PX 0.00000 0.00000 0.15734 39 5PY 0.17113 0.00000 0.00000 0.14515 40 5PZ 0.00000 0.14251 0.00000 0.00000 0.11289 Gross orbital populations: 1 1 1 Ag 1S 1.98679 2 2S 0.92447 3 3S 0.66373 4 4PX 1.99819 5 4PY 1.99816 6 4PZ 1.99966 7 5PX 0.01991 8 5PY 0.00388 9 5PZ 0.16370 10 6PX 0.01113 11 6PY 0.00310 12 6PZ 0.24868 13 7D 0 1.59733 14 7D+1 1.67440 15 7D-1 1.62955 16 7D+2 1.70362 17 7D-2 1.70363 18 8D 0 0.25709 19 8D+1 0.28959 20 8D-1 0.29722 21 8D+2 0.29623 22 8D-2 0.29622 23 2 C 1S 1.99842 24 2S 0.88183 25 3S 0.72888 26 4PX 0.80673 27 4PY 0.49931 28 4PZ 0.80002 29 5PX 0.15263 30 5PY 0.10688 31 5PZ 0.05857 32 3 O 1S 1.99921 33 2S 0.97850 34 3S 0.80539 35 4PX 1.19499 36 4PY 1.05618 37 4PZ 1.15483 38 5PX 0.32496 39 5PY 0.40587 40 5PZ 0.28054 Condensed to atoms (all electrons): 1 2 3 1 Ag 19.650453 0.153223 -0.037411 2 C 0.153223 5.396065 0.483983 3 O -0.037411 0.483983 7.753891 Mulliken atomic charges: 1 1 Ag -0.766265 2 C -0.033271 3 O -0.200464 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.766265 2 C -0.033271 3 O -0.200464 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 434.5072 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5532 Y= 0.0000 Z= 0.1904 Tot= 1.5648 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0986 YY= -38.7112 ZZ= -55.8677 XY= 0.0000 XZ= -0.9862 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1272 YY= 6.5147 ZZ= -10.6419 XY= 0.0000 XZ= -0.9862 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0277 YYY= 0.0000 ZZZ= -92.9454 XYY= -5.6158 XXY= 0.0000 XXZ= -23.2346 XZZ= -13.8241 YZZ= 0.0000 YYZ= -17.3281 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.8998 YYYY= -83.3059 ZZZZ= -672.9847 XXXY= 0.0000 XXXZ= -30.9434 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -57.3415 ZZZY= 0.0000 XXYY= -31.4953 XXZZ= -124.0164 YYZZ= -104.2340 XXYZ= 0.0000 YYXZ= -9.0926 ZZXY= 0.0000 N-N= 7.937601383325D+01 E-N=-7.440108287194D+02 KE= 1.666659311232D+02 Orbital energies and kinetic energies (alpha): 1 2 13 O -0.15582 3.32674 14 O -0.14636 3.37940 15 O -0.14628 3.37894 16 O -0.11316 2.70138 17 O 0.03912 0.78992 18 V 0.10785 0.97614 19 V 0.11523 0.82433 20 V 0.14414 0.69434 21 V 0.15270 0.96047 22 V 0.15971 0.41847 Total kinetic energy from orbitals= 1.666659311232D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:25:51 2008, MaxMem= 1468006400 cpu: 1.2 (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= 1142. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:25:52 2008, MaxMem= 1468006400 cpu: 1.6 (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 10:25:52 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 10:25:54 2008, MaxMem= 1468006400 cpu: 3.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-6.11068437D-01 2.45225179D-11 7.49149072D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.007019250 0.000000000 -0.058379837 2 6 -0.044539060 0.000000000 0.031463786 3 8 0.037519810 0.000000000 0.026916052 ------------------------------------------------------------------- Cartesian Forces: Max 0.058379837 RMS 0.030846183 Leave Link 716 at Mon Jun 2 10:25:54 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.058377809 RMS 0.045014741 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 0.20203 R2 0.00000 1.13795 A1 0.00000 0.00000 0.25000 Eigenvalues --- 0.20203 0.25000 1.13795 RFO step: Lambda=-1.95991553D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10191682 RMS(Int)= 0.03655332 Iteration 2 RMS(Cart)= 0.02778290 RMS(Int)= 0.00002041 Iteration 3 RMS(Cart)= 0.00002095 RMS(Int)= 0.00000000 Iteration 4 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 3.70235 0.05838 0.00000 0.26341 0.26341 3.96576 R2 2.23573 0.04470 0.00000 0.03862 0.03862 2.27435 A1 2.44685 -0.02594 0.00000 -0.09622 -0.09622 2.35063 Item Value Threshold Converged? Maximum Force 0.058378 0.000002 NO RMS Force 0.045015 0.000001 NO Maximum Displacement 0.148561 0.000006 NO RMS Displacement 0.125496 0.000004 NO Predicted change in Energy=-1.058484D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:25:55 2008, MaxMem= 1468006400 cpu: 0.5 (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 0.008984 0.000000 -0.078615 2 6 0 -0.043041 0.000000 2.019329 3 8 0 0.791464 0.000000 2.886564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.098589 0.000000 3 O 3.066686 1.203535 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(1-) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 164.9208758 3.1569108 3.0976164 Leave Link 202 at Mon Jun 2 10:25:56 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 17 alpha electrons 17 beta electrons nuclear repulsion energy 76.0796079771 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= 4 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 10:25:56 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= 1131. 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= 4 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 10:25:57 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 10:25:57 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= 1611.04599742661 Leave Link 401 at Mon Jun 2 10:25:57 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= -259.071844525789 DIIS: error= 8.49D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.071844525789 IErMin= 1 ErrMin= 8.49D-03 ErrMax= 8.49D-03 EMaxC= 1.00D-01 BMatC= 2.92D-03 BMatP= 2.92D-03 IDIUse=3 WtCom= 9.15D-01 WtEn= 8.49D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.077 Goal= None Shift= 0.000 GapD= 0.077 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.46D-03 MaxDP=3.20D-02 OVMax= 2.55D-02 Cycle 2 Pass 1 IDiag 1: E= -259.075028834855 Delta-E= -0.003184309066 Rises=F Damp=T DIIS: error= 4.08D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.075028834855 IErMin= 2 ErrMin= 4.08D-03 ErrMax= 4.08D-03 EMaxC= 1.00D-01 BMatC= 8.19D-04 BMatP= 2.92D-03 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.08D-02 Coeff-Com: -0.693D+00 0.169D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.664D+00 0.166D+01 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.60D-03 MaxDP=2.64D-02 DE=-3.18D-03 OVMax= 4.59D-02 Cycle 3 Pass 1 IDiag 1: E= -259.076618278931 Delta-E= -0.001589444077 Rises=F Damp=F DIIS: error= 4.39D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -259.076618278931 IErMin= 2 ErrMin= 4.08D-03 ErrMax= 4.39D-03 EMaxC= 1.00D-01 BMatC= 1.27D-03 BMatP= 8.19D-04 IDIUse=3 WtCom= 1.31D-01 WtEn= 8.69D-01 Coeff-Com: -0.682D+00 0.128D+01 0.399D+00 Coeff-En: 0.000D+00 0.455D-01 0.954D+00 Coeff: -0.895D-01 0.208D+00 0.882D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=4.25D-03 MaxDP=4.16D-02 DE=-1.59D-03 OVMax= 1.13D-01 Cycle 4 Pass 1 IDiag 1: E= -259.070025053134 Delta-E= 0.006593225797 Rises=F Damp=F DIIS: error= 7.58D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -259.076618278931 IErMin= 2 ErrMin= 4.08D-03 ErrMax= 7.58D-03 EMaxC= 1.00D-01 BMatC= 4.68D-03 BMatP= 8.19D-04 IDIUse=3 WtCom= 1.03D-01 WtEn= 8.97D-01 Coeff-Com: -0.348D+00 0.645D+00 0.529D+00 0.174D+00 Coeff-En: 0.000D+00 0.000D+00 0.742D+00 0.258D+00 Coeff: -0.358D-01 0.664D-01 0.720D+00 0.249D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=2.33D-03 MaxDP=2.10D-02 DE= 6.59D-03 OVMax= 6.27D-02 Cycle 5 Pass 1 IDiag 1: E= -259.078127967993 Delta-E= -0.008102914859 Rises=F Damp=F DIIS: error= 2.51D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.078127967993 IErMin= 5 ErrMin= 2.51D-03 ErrMax= 2.51D-03 EMaxC= 1.00D-01 BMatC= 3.47D-04 BMatP= 8.19D-04 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.51D-02 Coeff-Com: -0.122D-01 0.584D-02 0.455D+00 0.121D+00 0.431D+00 Coeff-En: 0.000D+00 0.000D+00 0.268D+00 0.000D+00 0.732D+00 Coeff: -0.119D-01 0.569D-02 0.450D+00 0.118D+00 0.438D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=6.72D-04 MaxDP=7.63D-03 DE=-8.10D-03 OVMax= 1.67D-02 Cycle 6 Pass 1 IDiag 1: E= -259.078628741869 Delta-E= -0.000500773876 Rises=F Damp=F DIIS: error= 2.83D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.078628741869 IErMin= 6 ErrMin= 2.83D-04 ErrMax= 2.83D-04 EMaxC= 1.00D-01 BMatC= 3.09D-06 BMatP= 3.47D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.83D-03 Coeff-Com: 0.430D-01-0.917D-01 0.167D+00 0.295D-01 0.292D+00 0.560D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.429D-01-0.915D-01 0.167D+00 0.295D-01 0.291D+00 0.561D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=5.44D-05 MaxDP=6.29D-04 DE=-5.01D-04 OVMax= 9.74D-04 Cycle 7 Pass 1 IDiag 1: E= -259.078631693713 Delta-E= -0.000002951844 Rises=F Damp=F DIIS: error= 9.75D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.078631693713 IErMin= 7 ErrMin= 9.75D-05 ErrMax= 9.75D-05 EMaxC= 1.00D-01 BMatC= 2.96D-07 BMatP= 3.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-01-0.281D-01 0.442D-02-0.442D-02 0.609D-01 0.309D+00 Coeff-Com: 0.643D+00 Coeff: 0.147D-01-0.281D-01 0.442D-02-0.442D-02 0.609D-01 0.309D+00 Coeff: 0.643D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.74D-05 MaxDP=1.58D-04 DE=-2.95D-06 OVMax= 1.83D-04 Cycle 8 Pass 1 IDiag 1: E= -259.078632015597 Delta-E= -0.000000321884 Rises=F Damp=F DIIS: error= 3.49D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.078632015597 IErMin= 8 ErrMin= 3.49D-06 ErrMax= 3.49D-06 EMaxC= 1.00D-01 BMatC= 7.61D-10 BMatP= 2.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.507D-03-0.828D-03-0.231D-02-0.760D-03 0.157D-03 0.307D-01 Coeff-Com: 0.829D-01 0.890D+00 Coeff: 0.507D-03-0.828D-03-0.231D-02-0.760D-03 0.157D-03 0.307D-01 Coeff: 0.829D-01 0.890D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=2.14D-06 MaxDP=2.59D-05 DE=-3.22D-07 OVMax= 4.87D-05 Cycle 9 Pass 1 IDiag 1: E= -259.078632016733 Delta-E= -0.000000001136 Rises=F Damp=F DIIS: error= 1.51D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.078632016733 IErMin= 9 ErrMin= 1.51D-06 ErrMax= 1.51D-06 EMaxC= 1.00D-01 BMatC= 1.80D-10 BMatP= 7.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-03 0.349D-03-0.550D-03-0.323D-03-0.447D-03 0.264D-02 Coeff-Com: 0.110D-01 0.318D+00 0.670D+00 Coeff: -0.170D-03 0.349D-03-0.550D-03-0.323D-03-0.447D-03 0.264D-02 Coeff: 0.110D-01 0.318D+00 0.670D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=7.00D-07 MaxDP=6.28D-06 DE=-1.14D-09 OVMax= 1.77D-05 Cycle 10 Pass 1 IDiag 1: E= -259.078632017155 Delta-E= -0.000000000422 Rises=F Damp=F DIIS: error= 2.72D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.078632017155 IErMin=10 ErrMin= 2.72D-07 ErrMax= 2.72D-07 EMaxC= 1.00D-01 BMatC= 5.48D-12 BMatP= 1.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-04 0.294D-04 0.102D-03-0.177D-04 0.643D-04-0.181D-02 Coeff-Com: -0.568D-02-0.446D-01-0.510D-01 0.110D+01 Coeff: -0.183D-04 0.294D-04 0.102D-03-0.177D-04 0.643D-04-0.181D-02 Coeff: -0.568D-02-0.446D-01-0.510D-01 0.110D+01 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=2.02D-07 MaxDP=2.10D-06 DE=-4.22D-10 OVMax= 3.84D-06 Cycle 11 Pass 1 IDiag 1: E= -259.078632017168 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 5.45D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -259.078632017168 IErMin=11 ErrMin= 5.45D-08 ErrMax= 5.45D-08 EMaxC= 1.00D-01 BMatC= 1.65D-13 BMatP= 5.48D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.412D-06-0.192D-05 0.249D-04-0.619D-06 0.616D-04 0.570D-05 Coeff-Com: -0.851D-04-0.601D-02-0.242D-01-0.341D-01 0.106D+01 Coeff: 0.412D-06-0.192D-05 0.249D-04-0.619D-06 0.616D-04 0.570D-05 Coeff: -0.851D-04-0.601D-02-0.242D-01-0.341D-01 0.106D+01 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=3.45D-08 MaxDP=3.54D-07 DE=-1.26D-11 OVMax= 6.42D-07 Cycle 12 Pass 1 IDiag 1: E= -259.078632017168 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.12D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -259.078632017168 IErMin=12 ErrMin= 8.12D-09 ErrMax= 8.12D-09 EMaxC= 1.00D-01 BMatC= 4.42D-15 BMatP= 1.65D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-05-0.206D-05-0.439D-05 0.148D-05-0.542D-05 0.673D-04 Coeff-Com: 0.163D-03 0.132D-02-0.122D-02-0.239D-01 0.689D-01 0.955D+00 Coeff: 0.119D-05-0.206D-05-0.439D-05 0.148D-05-0.542D-05 0.673D-04 Coeff: 0.163D-03 0.132D-02-0.122D-02-0.239D-01 0.689D-01 0.955D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=3.80D-09 MaxDP=3.01D-08 DE=-3.98D-13 OVMax= 8.68D-08 SCF Done: E(RB+HF-LYP) = -259.078632017 A.U. after 12 cycles Convg = 0.3803D-08 -V/T = 2.5554 S**2 = 0.0000 KE= 1.665696006149D+02 PE=-7.377764547251D+02 EE= 2.360486141160D+02 Leave Link 502 at Mon Jun 2 10:25:59 2008, MaxMem= 1468006400 cpu: 4.7 (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= 1131. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:26:00 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 10:26:00 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 10:26:02 2008, MaxMem= 1468006400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-5.52690952D-01-1.13807993D-11-1.04007414D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.006111801 0.000000000 -0.027916907 2 6 -0.018677875 0.000000000 0.028447762 3 8 0.012566074 0.000000000 -0.000530856 ------------------------------------------------------------------- Cartesian Forces: Max 0.028447762 RMS 0.015394927 Leave Link 716 at Mon Jun 2 10:26:03 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028058210 RMS 0.020950050 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= 1.34D+00 RLast= 2.83D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.13853 R2 -0.01746 1.16548 A1 0.05714 0.04200 0.21996 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.749 Quartic linear search produced a step of 1.49876. Iteration 1 RMS(Cart)= 0.11975561 RMS(Int)= 0.11227170 Iteration 2 RMS(Cart)= 0.08645191 RMS(Int)= 0.00018441 Iteration 3 RMS(Cart)= 0.00021931 RMS(Int)= 0.00000003 Iteration 4 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 3.96576 0.02806 0.39478 0.00000 0.39478 4.36054 R2 2.27435 0.00833 0.05788 0.00000 0.05788 2.33223 A1 2.35063 -0.02145 -0.14421 0.00000 -0.14421 2.20643 Item Value Threshold Converged? Maximum Force 0.028058 0.000002 NO RMS Force 0.020950 0.000001 NO Maximum Displacement 0.210137 0.000006 NO RMS Displacement 0.184222 0.000004 NO Predicted change in Energy=-3.619519D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:26:03 2008, MaxMem= 1468006400 cpu: 0.2 (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 0.026483 0.000000 -0.189815 2 6 0 -0.108774 0.000000 2.113718 3 8 0 0.839698 0.000000 2.903375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.307500 0.000000 3 O 3.198303 1.234162 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(1-) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 112.5982307 2.8396175 2.7697667 Leave Link 202 at Mon Jun 2 10:26:03 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 17 alpha electrons 17 beta electrons nuclear repulsion energy 71.8739606146 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= 4 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 10:26:03 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= 1115. 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= 4 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 10:26:04 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 10:26:04 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= 1613.74678660254 Leave Link 401 at Mon Jun 2 10:26:05 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= -259.073570612597 DIIS: error= 1.36D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.073570612597 IErMin= 1 ErrMin= 1.36D-02 ErrMax= 1.36D-02 EMaxC= 1.00D-01 BMatC= 4.93D-03 BMatP= 4.93D-03 IDIUse=3 WtCom= 8.64D-01 WtEn= 1.36D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=2.24D-02 MaxDP=4.61D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -258.847988193949 Delta-E= 0.225582418648 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 8.66D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -259.073570612597 IErMin= 1 ErrMin= 1.36D-02 ErrMax= 8.66D-02 EMaxC= 1.00D+00 BMatC= 2.62D-01 BMatP= 4.93D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.995D+00 0.463D-02 Coeff: 0.995D+00 0.463D-02 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=4.43D-03 MaxDP=4.78D-02 DE= 2.26D-01 OVMax= 2.34D-01 Cycle 3 Pass 1 IDiag 1: E= -259.085806172098 Delta-E= -0.237817978150 Rises=F Damp=F DIIS: error= 2.31D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -259.085806172098 IErMin= 3 ErrMin= 2.31D-03 ErrMax= 2.31D-03 EMaxC= 1.00D+00 BMatC= 4.88D-04 BMatP= 4.93D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.742D-01-0.820D-02 0.934D+00 Coeff: 0.742D-01-0.820D-02 0.934D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=2.37D-03 MaxDP=2.25D-02 DE=-2.38D-01 OVMax= 6.71D-02 Cycle 4 Pass 1 IDiag 1: E= -259.083091071464 Delta-E= 0.002715100635 Rises=F Damp=F DIIS: error= 5.88D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -259.085806172098 IErMin= 3 ErrMin= 2.31D-03 ErrMax= 5.88D-03 EMaxC= 1.00D+00 BMatC= 1.85D-03 BMatP= 4.88D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.469D-01-0.490D-02 0.704D+00 0.347D+00 Coeff: -0.469D-01-0.490D-02 0.704D+00 0.347D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.26D-03 MaxDP=1.85D-02 DE= 2.72D-03 OVMax= 6.77D-02 Cycle 5 Pass 1 IDiag 1: E= -259.086286782431 Delta-E= -0.003195710967 Rises=F Damp=F DIIS: error= 1.79D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.086286782431 IErMin= 5 ErrMin= 1.79D-03 ErrMax= 1.79D-03 EMaxC= 1.00D+00 BMatC= 1.33D-04 BMatP= 4.88D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.285D-01 0.155D-02 0.313D+00 0.247D+00 0.467D+00 Coeff: -0.285D-01 0.155D-02 0.313D+00 0.247D+00 0.467D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=4.05D-04 MaxDP=3.20D-03 DE=-3.20D-03 OVMax= 1.06D-02 Cycle 6 Pass 1 IDiag 1: E= -259.086487698542 Delta-E= -0.000200916112 Rises=F Damp=F DIIS: error= 7.45D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.086487698542 IErMin= 6 ErrMin= 7.45D-04 ErrMax= 7.45D-04 EMaxC= 1.00D+00 BMatC= 2.46D-05 BMatP= 1.33D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-01 0.157D-02 0.102D+00 0.137D+00 0.352D+00 0.418D+00 Coeff: -0.111D-01 0.157D-02 0.102D+00 0.137D+00 0.352D+00 0.418D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.98D-04 MaxDP=2.06D-03 DE=-2.01D-04 OVMax= 5.53D-03 Cycle 7 Pass 1 IDiag 1: E= -259.086519218077 Delta-E= -0.000031519534 Rises=F Damp=F DIIS: error= 1.34D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.086519218077 IErMin= 7 ErrMin= 1.34D-04 ErrMax= 1.34D-04 EMaxC= 1.00D+00 BMatC= 6.08D-07 BMatP= 2.46D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-03-0.264D-03-0.515D-02 0.666D-02 0.617D-01 0.133D+00 Coeff-Com: 0.804D+00 Coeff: -0.274D-03-0.264D-03-0.515D-02 0.666D-02 0.617D-01 0.133D+00 Coeff: 0.804D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=4.16D-05 MaxDP=5.26D-04 DE=-3.15D-05 OVMax= 1.19D-03 Cycle 8 Pass 1 IDiag 1: E= -259.086520698446 Delta-E= -0.000001480369 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.086520698446 IErMin= 8 ErrMin= 1.36D-05 ErrMax= 1.36D-05 EMaxC= 1.00D+00 BMatC= 9.91D-09 BMatP= 6.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.345D-03 0.223D-04-0.430D-02-0.407D-02 0.211D-02 0.345D-02 Coeff-Com: 0.853D-01 0.917D+00 Coeff: 0.345D-03 0.223D-04-0.430D-02-0.407D-02 0.211D-02 0.345D-02 Coeff: 0.853D-01 0.917D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=5.79D-06 MaxDP=4.08D-05 DE=-1.48D-06 OVMax= 1.52D-04 Cycle 9 Pass 1 IDiag 1: E= -259.086520717937 Delta-E= -0.000000019492 Rises=F Damp=F DIIS: error= 2.83D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.086520717937 IErMin= 9 ErrMin= 2.83D-06 ErrMax= 2.83D-06 EMaxC= 1.00D+00 BMatC= 3.95D-10 BMatP= 9.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.432D-04-0.593D-06-0.436D-03-0.442D-03-0.188D-02-0.296D-02 Coeff-Com: -0.148D-01 0.130D+00 0.891D+00 Coeff: 0.432D-04-0.593D-06-0.436D-03-0.442D-03-0.188D-02-0.296D-02 Coeff: -0.148D-01 0.130D+00 0.891D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=7.33D-06 DE=-1.95D-08 OVMax= 1.93D-05 Cycle 10 Pass 1 IDiag 1: E= -259.086520718667 Delta-E= -0.000000000730 Rises=F Damp=F DIIS: error= 8.16D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.086520718667 IErMin=10 ErrMin= 8.16D-08 ErrMax= 8.16D-08 EMaxC= 1.00D+00 BMatC= 4.38D-13 BMatP= 3.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.985D-06 0.727D-07 0.317D-04 0.235D-04-0.758D-04-0.148D-03 Coeff-Com: -0.960D-03-0.892D-02 0.931D-02 0.100D+01 Coeff: -0.985D-06 0.727D-07 0.317D-04 0.235D-04-0.758D-04-0.148D-03 Coeff: -0.960D-03-0.892D-02 0.931D-02 0.100D+01 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=1.23D-06 DE=-7.30D-10 OVMax= 2.88D-06 Cycle 11 Pass 1 IDiag 1: E= -259.086520718669 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 7.10D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -259.086520718669 IErMin=11 ErrMin= 7.10D-08 ErrMax= 7.10D-08 EMaxC= 1.00D+00 BMatC= 2.08D-13 BMatP= 4.38D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-05 0.285D-07 0.149D-04 0.163D-04 0.779D-05 0.465D-04 Coeff-Com: 0.312D-03-0.547D-02-0.201D-01 0.156D+00 0.869D+00 Coeff: -0.131D-05 0.285D-07 0.149D-04 0.163D-04 0.779D-05 0.465D-04 Coeff: 0.312D-03-0.547D-02-0.201D-01 0.156D+00 0.869D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.02D-08 MaxDP=2.05D-07 DE=-2.39D-12 OVMax= 7.04D-07 Cycle 12 Pass 1 IDiag 1: E= -259.086520718670 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.30D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -259.086520718670 IErMin=12 ErrMin= 9.30D-09 ErrMax= 9.30D-09 EMaxC= 1.00D+00 BMatC= 3.06D-15 BMatP= 2.08D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-06-0.175D-07 0.487D-06 0.802D-06 0.225D-05 0.117D-04 Coeff-Com: 0.132D-03-0.280D-03-0.327D-02-0.285D-01 0.188D+00 0.844D+00 Coeff: -0.109D-06-0.175D-07 0.487D-06 0.802D-06 0.225D-05 0.117D-04 Coeff: 0.132D-03-0.280D-03-0.327D-02-0.285D-01 0.188D+00 0.844D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=6.51D-09 MaxDP=7.24D-08 DE=-5.68D-13 OVMax= 2.13D-07 SCF Done: E(RB+HF-LYP) = -259.086520719 A.U. after 12 cycles Convg = 0.6507D-08 -V/T = 2.5564 S**2 = 0.0000 KE= 1.664679014579D+02 PE=-7.297388532970D+02 EE= 2.323104705059D+02 Leave Link 502 at Mon Jun 2 10:26:06 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= 1115. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:26:07 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 10:26:08 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 10:26:09 2008, MaxMem= 1468006400 cpu: 3.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-4.81230997D-01-7.76669919D-14-3.21525483D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.003278700 0.000000000 -0.007036382 2 6 0.022599892 0.000000000 0.035660866 3 8 -0.025878592 0.000000000 -0.028624484 ------------------------------------------------------------------- Cartesian Forces: Max 0.035660866 RMS 0.019240512 Leave Link 716 at Mon Jun 2 10:26:10 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038215278 RMS 0.023608367 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 The second derivative matrix: R1 R2 A1 R1 0.08056 R2 -0.05016 1.20857 A1 0.05593 0.02496 0.22429 Eigenvalues --- 0.05868 0.24343 1.21131 RFO step: Lambda=-3.02356440D-03. Quartic linear search produced a step of 0.33554. Iteration 1 RMS(Cart)= 0.09813147 RMS(Int)= 0.00488933 Iteration 2 RMS(Cart)= 0.00403381 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000000 Iteration 4 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 4.36054 0.00722 0.13247 0.06072 0.19319 4.55373 R2 2.33223 -0.03822 0.01942 -0.04028 -0.02086 2.31137 A1 2.20643 -0.01263 -0.04839 -0.05880 -0.10719 2.09924 Item Value Threshold Converged? Maximum Force 0.038215 0.000002 NO RMS Force 0.023608 0.000001 NO Maximum Displacement 0.119150 0.000006 NO RMS Displacement 0.098174 0.000004 NO Predicted change in Energy=-1.391769D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:26:10 2008, MaxMem= 1468006400 cpu: 0.2 (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 0.046103 0.000000 -0.225275 2 6 0 -0.146199 0.000000 2.176770 3 8 0 0.857503 0.000000 2.875783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.409730 0.000000 3 O 3.205454 1.223126 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(1-) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 93.4271660 2.7740465 2.6940544 Leave Link 202 at Mon Jun 2 10:26:10 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 17 alpha electrons 17 beta electrons nuclear repulsion energy 70.8944509468 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= 4 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 10:26:11 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= 1114. 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= 4 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 10:26:11 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 10:26:12 2008, MaxMem= 1468006400 cpu: 0.1 (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= 1614.60324290559 Leave Link 401 at Mon Jun 2 10:26:12 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= -259.083328514518 DIIS: error= 7.19D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.083328514518 IErMin= 1 ErrMin= 7.19D-03 ErrMax= 7.19D-03 EMaxC= 1.00D-01 BMatC= 2.16D-03 BMatP= 2.16D-03 IDIUse=3 WtCom= 9.28D-01 WtEn= 7.19D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.088 Goal= None Shift= 0.000 GapD= 0.088 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.74D-03 MaxDP=3.61D-02 OVMax= 3.92D-02 Cycle 2 Pass 1 IDiag 1: E= -259.086054084434 Delta-E= -0.002725569916 Rises=F Damp=T DIIS: error= 3.93D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.086054084434 IErMin= 2 ErrMin= 3.93D-03 ErrMax= 3.93D-03 EMaxC= 1.00D-01 BMatC= 6.40D-04 BMatP= 2.16D-03 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.93D-02 Coeff-Com: -0.101D+01 0.201D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.966D+00 0.197D+01 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.60D-03 MaxDP=2.19D-02 DE=-2.73D-03 OVMax= 9.28D-03 Cycle 3 Pass 1 IDiag 1: E= -259.088651118933 Delta-E= -0.002597034499 Rises=F Damp=F DIIS: error= 3.56D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -259.088651118933 IErMin= 3 ErrMin= 3.56D-03 ErrMax= 3.56D-03 EMaxC= 1.00D-01 BMatC= 5.14D-04 BMatP= 6.40D-04 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.56D-02 Coeff-Com: -0.774D+00 0.143D+01 0.340D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.747D+00 0.138D+01 0.363D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=4.25D-04 MaxDP=7.04D-03 DE=-2.60D-03 OVMax= 8.89D-03 Cycle 4 Pass 1 IDiag 1: E= -259.089045798523 Delta-E= -0.000394679590 Rises=F Damp=F DIIS: error= 8.74D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.089045798523 IErMin= 4 ErrMin= 8.74D-04 ErrMax= 8.74D-04 EMaxC= 1.00D-01 BMatC= 3.34D-05 BMatP= 5.14D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.74D-03 Coeff-Com: -0.309D+00 0.570D+00 0.238D+00 0.501D+00 Coeff-En: 0.000D+00 0.000D+00 0.693D-01 0.931D+00 Coeff: -0.307D+00 0.565D+00 0.237D+00 0.505D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.50D-04 MaxDP=1.53D-03 DE=-3.95D-04 OVMax= 3.08D-03 Cycle 5 Pass 1 IDiag 1: E= -259.089072723458 Delta-E= -0.000026924935 Rises=F Damp=F DIIS: error= 2.79D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.089072723458 IErMin= 5 ErrMin= 2.79D-04 ErrMax= 2.79D-04 EMaxC= 1.00D-01 BMatC= 3.32D-06 BMatP= 3.34D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.79D-03 Coeff-Com: -0.800D-01 0.145D+00 0.103D+00 0.339D+00 0.494D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.889D-01 0.911D+00 Coeff: -0.798D-01 0.144D+00 0.103D+00 0.338D+00 0.495D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=8.72D-05 MaxDP=5.80D-04 DE=-2.69D-05 OVMax= 2.39D-03 Cycle 6 Pass 1 IDiag 1: E= -259.089076122142 Delta-E= -0.000003398684 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.089076122142 IErMin= 6 ErrMin= 1.06D-04 ErrMax= 1.06D-04 EMaxC= 1.00D-01 BMatC= 4.90D-07 BMatP= 3.32D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: -0.122D-01 0.209D-01 0.380D-01 0.167D+00 0.338D+00 0.449D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.222D+00 0.778D+00 Coeff: -0.122D-01 0.208D-01 0.379D-01 0.166D+00 0.338D+00 0.449D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=4.18D-05 MaxDP=3.95D-04 DE=-3.40D-06 OVMax= 1.29D-03 Cycle 7 Pass 1 IDiag 1: E= -259.089077133241 Delta-E= -0.000001011099 Rises=F Damp=F DIIS: error= 3.07D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.089077133241 IErMin= 7 ErrMin= 3.07D-05 ErrMax= 3.07D-05 EMaxC= 1.00D-01 BMatC= 3.40D-08 BMatP= 4.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.564D-02-0.109D-01 0.412D-02 0.406D-01 0.942D-01 0.254D+00 Coeff-Com: 0.612D+00 Coeff: 0.564D-02-0.109D-01 0.412D-02 0.406D-01 0.942D-01 0.254D+00 Coeff: 0.612D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=7.92D-05 DE=-1.01D-06 OVMax= 3.19D-04 Cycle 8 Pass 1 IDiag 1: E= -259.089077213921 Delta-E= -0.000000080680 Rises=F Damp=F DIIS: error= 2.02D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.089077213921 IErMin= 8 ErrMin= 2.02D-06 ErrMax= 2.02D-06 EMaxC= 1.00D-01 BMatC= 3.64D-10 BMatP= 3.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-02-0.492D-02-0.251D-02-0.535D-02-0.974D-02 0.160D-01 Coeff-Com: 0.134D+00 0.870D+00 Coeff: 0.267D-02-0.492D-02-0.251D-02-0.535D-02-0.974D-02 0.160D-01 Coeff: 0.134D+00 0.870D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.55D-06 MaxDP=1.70D-05 DE=-8.07D-08 OVMax= 4.38D-05 Cycle 9 Pass 1 IDiag 1: E= -259.089077215173 Delta-E= -0.000000001252 Rises=F Damp=F DIIS: error= 3.89D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.089077215173 IErMin= 9 ErrMin= 3.89D-07 ErrMax= 3.89D-07 EMaxC= 1.00D-01 BMatC= 8.92D-12 BMatP= 3.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.415D-03-0.751D-03-0.548D-03-0.156D-02-0.386D-02-0.163D-02 Coeff-Com: 0.115D-01 0.173D+00 0.823D+00 Coeff: 0.415D-03-0.751D-03-0.548D-03-0.156D-02-0.386D-02-0.163D-02 Coeff: 0.115D-01 0.173D+00 0.823D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.03D-07 MaxDP=2.14D-06 DE=-1.25D-09 OVMax= 3.44D-06 Cycle 10 Pass 1 IDiag 1: E= -259.089077215197 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 5.69D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.089077215197 IErMin=10 ErrMin= 5.69D-08 ErrMax= 5.69D-08 EMaxC= 1.00D-01 BMatC= 1.99D-13 BMatP= 8.92D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.431D-04 0.794D-04 0.590D-04 0.101D-03 0.327D-03-0.948D-04 Coeff-Com: -0.364D-02-0.153D-01-0.103D-01 0.103D+01 Coeff: -0.431D-04 0.794D-04 0.590D-04 0.101D-03 0.327D-03-0.948D-04 Coeff: -0.364D-02-0.153D-01-0.103D-01 0.103D+01 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=3.32D-08 MaxDP=2.71D-07 DE=-2.41D-11 OVMax= 7.31D-07 Cycle 11 Pass 1 IDiag 1: E= -259.089077215197 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.01D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -259.089077215197 IErMin=11 ErrMin= 1.01D-08 ErrMax= 1.01D-08 EMaxC= 1.00D-01 BMatC= 4.31D-15 BMatP= 1.99D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.588D-05 0.107D-04 0.555D-05 0.203D-04 0.502D-04-0.729D-05 Coeff-Com: -0.312D-03-0.214D-02-0.125D-01 0.214D-01 0.994D+00 Coeff: -0.588D-05 0.107D-04 0.555D-05 0.203D-04 0.502D-04-0.729D-05 Coeff: -0.312D-03-0.214D-02-0.125D-01 0.214D-01 0.994D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=5.81D-09 MaxDP=6.17D-08 DE=-1.71D-13 OVMax= 1.38D-07 SCF Done: E(RB+HF-LYP) = -259.089077215 A.U. after 11 cycles Convg = 0.5807D-08 -V/T = 2.5561 S**2 = 0.0000 KE= 1.665020534438D+02 PE=-7.279174074513D+02 EE= 2.314318258455D+02 Leave Link 502 at Mon Jun 2 10:26:13 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= 1114. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:26:15 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 10:26:15 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 10:26:17 2008, MaxMem= 1468006400 cpu: 3.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-4.27262856D-01-1.60038062D-12-2.82223390D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.001095189 0.000000000 -0.003368948 2 6 0.019767082 0.000000000 0.019871038 3 8 -0.020862271 0.000000000 -0.016502089 ------------------------------------------------------------------- Cartesian Forces: Max 0.020862271 RMS 0.012934443 Leave Link 716 at Mon Jun 2 10:26:17 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026550246 RMS 0.015607675 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 3 4 Trust test= 1.84D+00 RLast= 2.22D-01 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 A1 R1 0.06182 R2 0.01951 0.95164 A1 0.07239 -0.04117 0.22137 Eigenvalues --- 0.03268 0.24792 0.95422 RFO step: Lambda=-3.03410670D-04. Quartic linear search produced a step of 1.00215. Iteration 1 RMS(Cart)= 0.08974044 RMS(Int)= 0.00379326 Iteration 2 RMS(Cart)= 0.00282672 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.55373 0.00345 0.19360 -0.00267 0.19094 4.74467 R2 2.31137 -0.02655 -0.02090 -0.01490 -0.03580 2.27557 A1 2.09924 -0.00374 -0.10742 0.01835 -0.08907 2.01017 Item Value Threshold Converged? Maximum Force 0.026550 0.000002 NO RMS Force 0.015608 0.000001 NO Maximum Displacement 0.116825 0.000006 NO RMS Displacement 0.089641 0.000004 NO Predicted change in Energy=-8.225739D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:26:17 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 0.062368 0.000000 -0.261291 2 6 0 -0.171195 0.000000 2.238591 3 8 0 0.866235 0.000000 2.849978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.510769 0.000000 3 O 3.213439 1.204182 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(1-) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 82.8988001 2.7053633 2.6198652 Leave Link 202 at Mon Jun 2 10:26:17 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 17 alpha electrons 17 beta electrons nuclear repulsion energy 70.1513587084 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= 4 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 10:26:18 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= 4 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 10:26:18 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 10:26:19 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= 1615.39122340509 Leave Link 401 at Mon Jun 2 10:26:19 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= -259.085304427770 DIIS: error= 6.45D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.085304427770 IErMin= 1 ErrMin= 6.45D-03 ErrMax= 6.45D-03 EMaxC= 1.00D-01 BMatC= 1.92D-03 BMatP= 1.92D-03 IDIUse=3 WtCom= 9.35D-01 WtEn= 6.45D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.090 Goal= None Shift= 0.000 GapD= 0.090 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.51D-03 MaxDP=3.33D-02 OVMax= 3.67D-02 Cycle 2 Pass 1 IDiag 1: E= -259.087569864124 Delta-E= -0.002265436354 Rises=F Damp=T DIIS: error= 3.35D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.087569864124 IErMin= 2 ErrMin= 3.35D-03 ErrMax= 3.35D-03 EMaxC= 1.00D-01 BMatC= 5.54D-04 BMatP= 1.92D-03 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.35D-02 Coeff-Com: -0.867D+00 0.187D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.838D+00 0.184D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.48D-03 MaxDP=2.07D-02 DE=-2.27D-03 OVMax= 1.15D-02 Cycle 3 Pass 1 IDiag 1: E= -259.089482365306 Delta-E= -0.001912501182 Rises=F Damp=F DIIS: error= 4.53D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -259.089482365306 IErMin= 2 ErrMin= 3.35D-03 ErrMax= 4.53D-03 EMaxC= 1.00D-01 BMatC= 7.52D-04 BMatP= 5.54D-04 IDIUse=3 WtCom= 1.29D-01 WtEn= 8.71D-01 Coeff-Com: -0.752D+00 0.141D+01 0.346D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.973D-01 0.182D+00 0.915D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.37D-03 MaxDP=2.32D-02 DE=-1.91D-03 OVMax= 2.80D-02 Cycle 4 Pass 1 IDiag 1: E= -259.086936719739 Delta-E= 0.002545645568 Rises=F Damp=F DIIS: error= 1.02D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -259.089482365306 IErMin= 2 ErrMin= 3.35D-03 ErrMax= 1.02D-02 EMaxC= 1.00D-01 BMatC= 3.88D-03 BMatP= 5.54D-04 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.770D+00 0.230D+00 Coeff: 0.000D+00 0.000D+00 0.770D+00 0.230D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.08D-04 MaxDP=1.17D-02 DE= 2.55D-03 OVMax= 1.40D-02 Cycle 5 Pass 1 IDiag 1: E= -259.089840026124 Delta-E= -0.002903306386 Rises=F Damp=F DIIS: error= 2.87D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.089840026124 IErMin= 5 ErrMin= 2.87D-03 ErrMax= 2.87D-03 EMaxC= 1.00D-01 BMatC= 3.02D-04 BMatP= 5.54D-04 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.87D-02 Coeff-Com: -0.167D-01 0.179D-01 0.459D+00 0.681D-01 0.472D+00 Coeff-En: 0.000D+00 0.000D+00 0.347D+00 0.000D+00 0.653D+00 Coeff: -0.163D-01 0.174D-01 0.456D+00 0.662D-01 0.477D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.74D-04 MaxDP=4.45D-03 DE=-2.90D-03 OVMax= 5.56D-03 Cycle 6 Pass 1 IDiag 1: E= -259.090086445231 Delta-E= -0.000246419107 Rises=F Damp=F DIIS: error= 6.48D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.090086445231 IErMin= 6 ErrMin= 6.48D-05 ErrMax= 6.48D-05 EMaxC= 1.00D-01 BMatC= 3.29D-07 BMatP= 3.02D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-01-0.522D-01 0.188D+00 0.117D-01 0.282D+00 0.545D+00 Coeff: 0.252D-01-0.522D-01 0.188D+00 0.117D-01 0.282D+00 0.545D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.44D-05 MaxDP=3.15D-04 DE=-2.46D-04 OVMax= 1.06D-03 Cycle 7 Pass 1 IDiag 1: E= -259.090087009766 Delta-E= -0.000000564535 Rises=F Damp=F DIIS: error= 3.79D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.090087009766 IErMin= 7 ErrMin= 3.79D-05 ErrMax= 3.79D-05 EMaxC= 1.00D-01 BMatC= 4.26D-08 BMatP= 3.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-01-0.256D-01 0.418D-01 0.251D-02 0.738D-01 0.322D+00 Coeff-Com: 0.572D+00 Coeff: 0.131D-01-0.256D-01 0.418D-01 0.251D-02 0.738D-01 0.322D+00 Coeff: 0.572D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=8.35D-05 DE=-5.65D-07 OVMax= 3.44D-04 Cycle 8 Pass 1 IDiag 1: E= -259.090087107839 Delta-E= -0.000000098072 Rises=F Damp=F DIIS: error= 2.33D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.090087107839 IErMin= 8 ErrMin= 2.33D-06 ErrMax= 2.33D-06 EMaxC= 1.00D-01 BMatC= 5.41D-10 BMatP= 4.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-02-0.296D-02-0.517D-02 0.344D-03-0.633D-02 0.424D-01 Coeff-Com: 0.151D+00 0.819D+00 Coeff: 0.166D-02-0.296D-02-0.517D-02 0.344D-03-0.633D-02 0.424D-01 Coeff: 0.151D+00 0.819D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.43D-06 MaxDP=1.74D-05 DE=-9.81D-08 OVMax= 3.95D-05 Cycle 9 Pass 1 IDiag 1: E= -259.090087109028 Delta-E= -0.000000001190 Rises=F Damp=F DIIS: error= 5.32D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.090087109028 IErMin= 9 ErrMin= 5.32D-07 ErrMax= 5.32D-07 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 5.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.790D-04-0.761D-04-0.273D-02-0.205D-05-0.396D-02-0.159D-03 Coeff-Com: 0.233D-01 0.216D+00 0.768D+00 Coeff: 0.790D-04-0.761D-04-0.273D-02-0.205D-05-0.396D-02-0.159D-03 Coeff: 0.233D-01 0.216D+00 0.768D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.09D-07 MaxDP=3.25D-06 DE=-1.19D-09 OVMax= 7.61D-06 Cycle 10 Pass 1 IDiag 1: E= -259.090087109072 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 9.96D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.090087109072 IErMin=10 ErrMin= 9.96D-08 ErrMax= 9.96D-08 EMaxC= 1.00D-01 BMatC= 7.61D-13 BMatP= 1.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-04 0.404D-04 0.109D-03-0.842D-05 0.117D-03-0.180D-03 Coeff-Com: -0.527D-02-0.153D-01-0.115D-01 0.103D+01 Coeff: -0.225D-04 0.404D-04 0.109D-03-0.842D-05 0.117D-03-0.180D-03 Coeff: -0.527D-02-0.153D-01-0.115D-01 0.103D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.47D-08 MaxDP=4.57D-07 DE=-4.37D-11 OVMax= 1.44D-06 Cycle 11 Pass 1 IDiag 1: E= -259.090087109074 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 8.28D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -259.090087109074 IErMin=11 ErrMin= 8.28D-09 ErrMax= 8.28D-09 EMaxC= 1.00D-01 BMatC= 2.84D-15 BMatP= 7.61D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.218D-05 0.288D-05 0.435D-04-0.371D-05 0.713D-04-0.616D-04 Coeff-Com: -0.757D-03-0.369D-02-0.124D-01 0.690D-01 0.948D+00 Coeff: -0.218D-05 0.288D-05 0.435D-04-0.371D-05 0.713D-04-0.616D-04 Coeff: -0.757D-03-0.369D-02-0.124D-01 0.690D-01 0.948D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.45D-09 MaxDP=7.48D-08 DE=-2.05D-12 OVMax= 1.99D-07 SCF Done: E(RB+HF-LYP) = -259.090087109 A.U. after 11 cycles Convg = 0.7450D-08 -V/T = 2.5555 S**2 = 0.0000 KE= 1.665619057725D+02 PE=-7.265246777285D+02 EE= 2.307213261385D+02 Leave Link 502 at Mon Jun 2 10:26:20 2008, MaxMem= 1468006400 cpu: 4.2 (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 10:26:21 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 10:26:22 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 10:26:23 2008, MaxMem= 1468006400 cpu: 3.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.73070796D-01 1.01339439D-12-1.62277165D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000482117 0.000000000 -0.001689756 2 6 0.004105511 0.000000000 0.002131833 3 8 -0.003623394 0.000000000 -0.000442076 ------------------------------------------------------------------- Cartesian Forces: Max 0.004105511 RMS 0.002049717 Leave Link 716 at Mon Jun 2 10:26:24 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003326383 RMS 0.002845163 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 3 4 5 Trust test= 1.23D+00 RLast= 2.14D-01 DXMaxT set to 6.41D-01 The second derivative matrix: R1 R2 A1 R1 0.05411 R2 0.04859 0.92933 A1 0.07606 -0.00862 0.24505 Eigenvalues --- 0.02489 0.27155 0.93205 RFO step: Lambda=-6.76143345D-05. Quartic linear search produced a step of 0.08763. Iteration 1 RMS(Cart)= 0.01548053 RMS(Int)= 0.00000732 Iteration 2 RMS(Cart)= 0.00001023 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 4.74467 0.00163 0.01673 0.01507 0.03180 4.77646 R2 2.27557 -0.00333 -0.00314 -0.00209 -0.00523 2.27035 A1 2.01017 0.00325 -0.00781 0.01088 0.00307 2.01324 Item Value Threshold Converged? Maximum Force 0.003326 0.000002 NO RMS Force 0.002845 0.000001 NO Maximum Displacement 0.021484 0.000006 NO RMS Displacement 0.015485 0.000004 NO Predicted change in Energy=-3.844729D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:26:24 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 0.060952 0.000000 -0.272659 2 6 0 -0.168987 0.000000 2.244455 3 8 0 0.865442 0.000000 2.855482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.527596 0.000000 3 O 3.229934 1.201415 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(1-) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 83.3756754 2.6741726 2.5910673 Leave Link 202 at Mon Jun 2 10:26:24 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 17 alpha electrons 17 beta electrons nuclear repulsion energy 69.9121471160 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= 4 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 10:26:25 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= 4 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 10:26:25 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 10:26:25 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= 1615.60333081449 Leave Link 401 at Mon Jun 2 10:26:26 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= -259.090130817475 DIIS: error= 3.39D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.090130817475 IErMin= 1 ErrMin= 3.39D-04 ErrMax= 3.39D-04 EMaxC= 1.00D-01 BMatC= 9.34D-06 BMatP= 9.34D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.39D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.13D-04 MaxDP=1.69D-03 OVMax= 3.28D-03 Cycle 2 Pass 1 IDiag 1: E= -259.090143436676 Delta-E= -0.000012619200 Rises=F Damp=F DIIS: error= 5.06D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.090143436676 IErMin= 1 ErrMin= 3.39D-04 ErrMax= 5.06D-04 EMaxC= 1.00D-01 BMatC= 1.00D-05 BMatP= 9.34D-06 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.06D-03 Coeff-Com: 0.513D+00 0.487D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.510D+00 0.490D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=9.09D-05 MaxDP=1.34D-03 DE=-1.26D-05 OVMax= 1.65D-03 Cycle 3 Pass 1 IDiag 1: E= -259.090147801385 Delta-E= -0.000004364710 Rises=F Damp=F DIIS: error= 3.86D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -259.090147801385 IErMin= 1 ErrMin= 3.39D-04 ErrMax= 3.86D-04 EMaxC= 1.00D-01 BMatC= 5.07D-06 BMatP= 9.34D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.86D-03 Coeff-Com: -0.107D-01 0.416D+00 0.595D+00 Coeff-En: 0.000D+00 0.376D+00 0.624D+00 Coeff: -0.106D-01 0.416D+00 0.595D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.55D-05 MaxDP=6.24D-04 DE=-4.36D-06 OVMax= 8.64D-04 Cycle 4 Pass 1 IDiag 1: E= -259.090151917923 Delta-E= -0.000004116538 Rises=F Damp=F DIIS: error= 6.22D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.090151917923 IErMin= 4 ErrMin= 6.22D-05 ErrMax= 6.22D-05 EMaxC= 1.00D-01 BMatC= 2.47D-07 BMatP= 5.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-03 0.222D+00 0.358D+00 0.420D+00 Coeff: -0.176D-03 0.222D+00 0.358D+00 0.420D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.46D-05 MaxDP=1.69D-04 DE=-4.12D-06 OVMax= 6.95D-04 Cycle 5 Pass 1 IDiag 1: E= -259.090152198881 Delta-E= -0.000000280958 Rises=F Damp=F DIIS: error= 2.59D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.090152198881 IErMin= 5 ErrMin= 2.59D-05 ErrMax= 2.59D-05 EMaxC= 1.00D-01 BMatC= 4.46D-08 BMatP= 2.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-01 0.611D-01 0.134D+00 0.290D+00 0.526D+00 Coeff: -0.109D-01 0.611D-01 0.134D+00 0.290D+00 0.526D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=9.54D-06 MaxDP=8.20D-05 DE=-2.81D-07 OVMax= 2.89D-04 Cycle 6 Pass 1 IDiag 1: E= -259.090152270778 Delta-E= -0.000000071897 Rises=F Damp=F DIIS: error= 7.42D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.090152270778 IErMin= 6 ErrMin= 7.42D-06 ErrMax= 7.42D-06 EMaxC= 1.00D-01 BMatC= 2.14D-09 BMatP= 4.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.336D-02 0.556D-02 0.300D-01 0.112D+00 0.269D+00 0.587D+00 Coeff: -0.336D-02 0.556D-02 0.300D-01 0.112D+00 0.269D+00 0.587D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.33D-06 MaxDP=3.90D-05 DE=-7.19D-08 OVMax= 1.04D-04 Cycle 7 Pass 1 IDiag 1: E= -259.090152273759 Delta-E= -0.000000002982 Rises=F Damp=F DIIS: error= 4.04D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.090152273759 IErMin= 7 ErrMin= 4.04D-06 ErrMax= 4.04D-06 EMaxC= 1.00D-01 BMatC= 4.54D-10 BMatP= 2.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-03-0.468D-02-0.575D-02 0.128D-01-0.116D-01 0.260D+00 Coeff-Com: 0.749D+00 Coeff: 0.227D-03-0.468D-02-0.575D-02 0.128D-01-0.116D-01 0.260D+00 Coeff: 0.749D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=8.37D-06 DE=-2.98D-09 OVMax= 3.60D-05 Cycle 8 Pass 1 IDiag 1: E= -259.090152274938 Delta-E= -0.000000001178 Rises=F Damp=F DIIS: error= 1.92D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.090152274938 IErMin= 8 ErrMin= 1.92D-07 ErrMax= 1.92D-07 EMaxC= 1.00D-01 BMatC= 3.35D-12 BMatP= 4.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-03-0.102D-02-0.221D-02 0.668D-04-0.120D-01 0.284D-01 Coeff-Com: 0.119D+00 0.867D+00 Coeff: 0.123D-03-0.102D-02-0.221D-02 0.668D-04-0.120D-01 0.284D-01 Coeff: 0.119D+00 0.867D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=9.62D-08 MaxDP=1.09D-06 DE=-1.18D-09 OVMax= 2.13D-06 Cycle 9 Pass 1 IDiag 1: E= -259.090152274943 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 4.14D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.090152274943 IErMin= 9 ErrMin= 4.14D-08 ErrMax= 4.14D-08 EMaxC= 1.00D-01 BMatC= 1.42D-13 BMatP= 3.35D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.334D-04-0.626D-04-0.427D-03-0.619D-03-0.317D-02-0.398D-02 Coeff-Com: -0.577D-02 0.259D+00 0.755D+00 Coeff: 0.334D-04-0.626D-04-0.427D-03-0.619D-03-0.317D-02-0.398D-02 Coeff: -0.577D-02 0.259D+00 0.755D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.52D-08 MaxDP=2.92D-07 DE=-5.00D-12 OVMax= 6.23D-07 Cycle 10 Pass 1 IDiag 1: E= -259.090152274943 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.16D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.090152274943 IErMin=10 ErrMin= 6.16D-09 ErrMax= 6.16D-09 EMaxC= 1.00D-01 BMatC= 3.07D-15 BMatP= 1.42D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.883D-06 0.209D-04 0.397D-04-0.618D-04 0.145D-03-0.533D-03 Coeff-Com: -0.474D-02 0.278D-03 0.671D-01 0.938D+00 Coeff: -0.883D-06 0.209D-04 0.397D-04-0.618D-04 0.145D-03-0.533D-03 Coeff: -0.474D-02 0.278D-03 0.671D-01 0.938D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.34D-09 MaxDP=3.78D-08 DE=-4.55D-13 OVMax= 1.21D-07 SCF Done: E(RB+HF-LYP) = -259.090152275 A.U. after 10 cycles Convg = 0.4345D-08 -V/T = 2.5554 S**2 = 0.0000 KE= 1.665703877201D+02 PE=-7.260541709446D+02 EE= 2.304814838336D+02 Leave Link 502 at Mon Jun 2 10:26:27 2008, MaxMem= 1468006400 cpu: 4.1 (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 10:26:29 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 10:26:29 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 10:26:30 2008, MaxMem= 1468006400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.68199461D-01 2.07456194D-12-1.32904001D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000395340 0.000000000 -0.001416091 2 6 0.000977984 0.000000000 0.000308722 3 8 -0.000582643 0.000000000 0.001107369 ------------------------------------------------------------------- Cartesian Forces: Max 0.001416091 RMS 0.000728706 Leave Link 716 at Mon Jun 2 10:26:31 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002759124 RMS 0.001777545 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= 1.69D+00 RLast= 3.24D-02 DXMaxT set to 6.41D-01 The second derivative matrix: R1 R2 A1 R1 0.02174 R2 0.09117 1.25706 A1 0.01632 0.08545 0.13661 Eigenvalues --- 0.01418 0.13089 1.27034 RFO step: Lambda=-5.91303943D-05. Quartic linear search produced a step of 1.98162. Iteration 1 RMS(Cart)= 0.04631127 RMS(Int)= 0.00007600 Iteration 2 RMS(Cart)= 0.00008488 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 4.77646 0.00136 0.06301 0.02436 0.08737 4.86383 R2 2.27035 0.00008 -0.01036 0.00310 -0.00726 2.26308 A1 2.01324 0.00276 0.00609 0.00829 0.01437 2.02762 Item Value Threshold Converged? Maximum Force 0.002759 0.000002 NO RMS Force 0.001778 0.000001 NO Maximum Displacement 0.063752 0.000006 NO RMS Displacement 0.046349 0.000004 NO Predicted change in Energy=-7.422677D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:26:31 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 0.055494 0.000000 -0.306396 2 6 0 -0.162169 0.000000 2.258215 3 8 0 0.864082 0.000000 2.875459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.573831 0.000000 3 O 3.282989 1.197573 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(1-) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 84.9738025 2.5822984 2.5061385 Leave Link 202 at Mon Jun 2 10:26:31 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 17 alpha electrons 17 beta electrons nuclear repulsion energy 69.1488071716 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= 4 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 10:26:32 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= 1102. 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= 4 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 10:26:32 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 10:26:33 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= 1616.21601957489 Leave Link 401 at Mon Jun 2 10:26:33 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= -259.090094061385 DIIS: error= 9.27D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.090094061385 IErMin= 1 ErrMin= 9.27D-04 ErrMax= 9.27D-04 EMaxC= 1.00D-01 BMatC= 5.71D-05 BMatP= 5.71D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.27D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=5.63D-04 MaxDP=4.53D-03 OVMax= 8.34D-03 Cycle 2 Pass 1 IDiag 1: E= -259.090204232894 Delta-E= -0.000110171508 Rises=F Damp=F DIIS: error= 1.10D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.090204232894 IErMin= 1 ErrMin= 9.27D-04 ErrMax= 1.10D-03 EMaxC= 1.00D-01 BMatC= 4.77D-05 BMatP= 5.71D-05 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02 Coeff-Com: 0.465D+00 0.535D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.460D+00 0.540D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.42D-04 MaxDP=3.05D-03 DE=-1.10D-04 OVMax= 4.36D-03 Cycle 3 Pass 1 IDiag 1: E= -259.090217924559 Delta-E= -0.000013691665 Rises=F Damp=F DIIS: error= 1.02D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -259.090217924559 IErMin= 1 ErrMin= 9.27D-04 ErrMax= 1.02D-03 EMaxC= 1.00D-01 BMatC= 3.55D-05 BMatP= 4.77D-05 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 Coeff-Com: -0.502D-01 0.476D+00 0.574D+00 Coeff-En: 0.000D+00 0.436D+00 0.564D+00 Coeff: -0.496D-01 0.475D+00 0.574D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.13D-04 MaxDP=1.60D-03 DE=-1.37D-05 OVMax= 2.19D-03 Cycle 4 Pass 1 IDiag 1: E= -259.090248722783 Delta-E= -0.000030798224 Rises=F Damp=F DIIS: error= 1.49D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.090248722783 IErMin= 4 ErrMin= 1.49D-04 ErrMax= 1.49D-04 EMaxC= 1.00D-01 BMatC= 1.38D-06 BMatP= 3.55D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03 Coeff-Com: -0.245D-01 0.278D+00 0.361D+00 0.386D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.244D-01 0.277D+00 0.360D+00 0.387D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.40D-05 MaxDP=4.00D-04 DE=-3.08D-05 OVMax= 1.52D-03 Cycle 5 Pass 1 IDiag 1: E= -259.090250385437 Delta-E= -0.000001662654 Rises=F Damp=F DIIS: error= 5.24D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.090250385437 IErMin= 5 ErrMin= 5.24D-05 ErrMax= 5.24D-05 EMaxC= 1.00D-01 BMatC= 1.54D-07 BMatP= 1.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-01 0.746D-01 0.116D+00 0.245D+00 0.576D+00 Coeff: -0.122D-01 0.746D-01 0.116D+00 0.245D+00 0.576D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.90D-05 MaxDP=1.63D-04 DE=-1.66D-06 OVMax= 5.94D-04 Cycle 6 Pass 1 IDiag 1: E= -259.090250635190 Delta-E= -0.000000249753 Rises=F Damp=F DIIS: error= 1.65D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.090250635190 IErMin= 6 ErrMin= 1.65D-05 ErrMax= 1.65D-05 EMaxC= 1.00D-01 BMatC= 1.21D-08 BMatP= 1.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-02 0.814D-02 0.223D-01 0.964D-01 0.309D+00 0.567D+00 Coeff: -0.273D-02 0.814D-02 0.223D-01 0.964D-01 0.309D+00 0.567D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.25D-06 MaxDP=8.51D-05 DE=-2.50D-07 OVMax= 2.25D-04 Cycle 7 Pass 1 IDiag 1: E= -259.090250653346 Delta-E= -0.000000018157 Rises=F Damp=F DIIS: error= 8.21D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.090250653346 IErMin= 7 ErrMin= 8.21D-06 ErrMax= 8.21D-06 EMaxC= 1.00D-01 BMatC= 1.94D-09 BMatP= 1.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.526D-03-0.589D-02-0.675D-02 0.153D-01-0.709D-02 0.214D+00 Coeff-Com: 0.790D+00 Coeff: 0.526D-03-0.589D-02-0.675D-02 0.153D-01-0.709D-02 0.214D+00 Coeff: 0.790D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.39D-06 MaxDP=1.50D-05 DE=-1.82D-08 OVMax= 7.30D-05 Cycle 8 Pass 1 IDiag 1: E= -259.090250658092 Delta-E= -0.000000004745 Rises=F Damp=F DIIS: error= 3.83D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.090250658092 IErMin= 8 ErrMin= 3.83D-07 ErrMax= 3.83D-07 EMaxC= 1.00D-01 BMatC= 7.59D-12 BMatP= 1.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-03-0.737D-03-0.135D-02-0.142D-03-0.855D-02 0.781D-03 Coeff-Com: 0.499D-01 0.960D+00 Coeff: 0.114D-03-0.737D-03-0.135D-02-0.142D-03-0.855D-02 0.781D-03 Coeff: 0.499D-01 0.960D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.60D-07 MaxDP=2.27D-06 DE=-4.75D-09 OVMax= 2.42D-06 Cycle 9 Pass 1 IDiag 1: E= -259.090250658102 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 5.36D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.090250658102 IErMin= 9 ErrMin= 5.36D-08 ErrMax= 5.36D-08 EMaxC= 1.00D-01 BMatC= 1.62D-13 BMatP= 7.59D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-04-0.256D-04-0.826D-04-0.184D-03-0.125D-02-0.169D-02 Coeff-Com: -0.584D-02 0.170D+00 0.839D+00 Coeff: 0.101D-04-0.256D-04-0.826D-04-0.184D-03-0.125D-02-0.169D-02 Coeff: -0.584D-02 0.170D+00 0.839D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.20D-08 MaxDP=2.37D-07 DE=-1.06D-11 OVMax= 9.45D-07 Cycle 10 Pass 1 IDiag 1: E= -259.090250658103 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.14D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.090250658103 IErMin=10 ErrMin= 1.14D-08 ErrMax= 1.14D-08 EMaxC= 1.00D-01 BMatC= 4.95D-15 BMatP= 1.62D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.304D-05 0.277D-04 0.472D-04-0.473D-04 0.222D-03-0.233D-03 Coeff-Com: -0.382D-02-0.224D-01 0.157D+00 0.870D+00 Coeff: -0.304D-05 0.277D-04 0.472D-04-0.473D-04 0.222D-03-0.233D-03 Coeff: -0.382D-02-0.224D-01 0.157D+00 0.870D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.25D-09 MaxDP=9.28D-08 DE=-3.98D-13 OVMax= 1.69D-07 SCF Done: E(RB+HF-LYP) = -259.090250658 A.U. after 10 cycles Convg = 0.8255D-08 -V/T = 2.5553 S**2 = 0.0000 KE= 1.665818506790D+02 PE=-7.245444255315D+02 EE= 2.297235170229D+02 Leave Link 502 at Mon Jun 2 10:26:35 2008, MaxMem= 1468006400 cpu: 4.2 (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= 1102. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:26:36 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 10:26:36 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 10:26:38 2008, MaxMem= 1468006400 cpu: 3.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.58318360D-01 4.82277770D-17-6.88649001D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000077529 0.000000000 -0.000686450 2 6 -0.003049482 0.000000000 -0.001734398 3 8 0.003127011 0.000000000 0.002420847 ------------------------------------------------------------------- Cartesian Forces: Max 0.003127011 RMS 0.001777120 Leave Link 716 at Mon Jun 2 10:26:38 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003952667 RMS 0.002379660 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= 1.33D+00 RLast= 8.88D-02 DXMaxT set to 6.41D-01 The second derivative matrix: R1 R2 A1 R1 0.01347 R2 0.06856 1.31095 A1 0.00130 -0.02361 0.10532 Eigenvalues --- 0.00979 0.10493 1.31502 RFO step: Lambda=-2.75170724D-05. Quartic linear search produced a step of 0.45367. Iteration 1 RMS(Cart)= 0.02924829 RMS(Int)= 0.00003069 Iteration 2 RMS(Cart)= 0.00003575 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 4.86383 0.00067 0.03964 0.01451 0.05415 4.91798 R2 2.26308 0.00395 -0.00329 0.00363 0.00033 2.26342 A1 2.02762 0.00096 0.00652 0.00215 0.00867 2.03629 Item Value Threshold Converged? Maximum Force 0.003953 0.000002 NO RMS Force 0.002380 0.000001 NO Maximum Displacement 0.040305 0.000006 NO RMS Displacement 0.029265 0.000004 NO Predicted change in Energy=-2.012595D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:26:38 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 0.052018 0.000000 -0.327724 2 6 0 -0.158912 0.000000 2.266199 3 8 0 0.864302 0.000000 2.888804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.602485 0.000000 3 O 3.317508 1.197749 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(1-) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 85.6693255 2.5261820 2.4538246 Leave Link 202 at Mon Jun 2 10:26:39 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 17 alpha electrons 17 beta electrons nuclear repulsion energy 68.6326877011 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= 4 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 10:26:39 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= 1098. 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= 4 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 10:26:40 2008, MaxMem= 1468006400 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 10:26:40 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= 1616.59421040635 Leave Link 401 at Mon Jun 2 10:26:40 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= -259.090230142753 DIIS: error= 5.13D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.090230142753 IErMin= 1 ErrMin= 5.13D-04 ErrMax= 5.13D-04 EMaxC= 1.00D-01 BMatC= 1.65D-05 BMatP= 1.65D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.13D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.21D-04 MaxDP=2.66D-03 OVMax= 4.26D-03 Cycle 2 Pass 1 IDiag 1: E= -259.090270011846 Delta-E= -0.000039869093 Rises=F Damp=F DIIS: error= 4.29D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.090270011846 IErMin= 2 ErrMin= 4.29D-04 ErrMax= 4.29D-04 EMaxC= 1.00D-01 BMatC= 8.69D-06 BMatP= 1.65D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.29D-03 Coeff-Com: 0.359D+00 0.641D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.357D+00 0.643D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.50D-04 MaxDP=1.74D-03 DE=-3.99D-05 OVMax= 3.57D-03 Cycle 3 Pass 1 IDiag 1: E= -259.090267906673 Delta-E= 0.000002105173 Rises=F Damp=F DIIS: error= 5.42D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -259.090270011846 IErMin= 2 ErrMin= 4.29D-04 ErrMax= 5.42D-04 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 8.69D-06 IDIUse=3 WtCom= 3.01D-01 WtEn= 6.99D-01 Coeff-Com: -0.646D-01 0.559D+00 0.506D+00 Coeff-En: 0.000D+00 0.535D+00 0.465D+00 Coeff: -0.194D-01 0.542D+00 0.477D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=7.63D-05 MaxDP=9.18D-04 DE= 2.11D-06 OVMax= 1.57D-03 Cycle 4 Pass 1 IDiag 1: E= -259.090279884029 Delta-E= -0.000011977356 Rises=F Damp=F DIIS: error= 5.79D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.090279884029 IErMin= 4 ErrMin= 5.79D-05 ErrMax= 5.79D-05 EMaxC= 1.00D-01 BMatC= 2.45D-07 BMatP= 8.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.370D-01 0.316D+00 0.306D+00 0.415D+00 Coeff: -0.370D-01 0.316D+00 0.306D+00 0.415D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.00D-05 MaxDP=1.59D-04 DE=-1.20D-05 OVMax= 5.29D-04 Cycle 5 Pass 1 IDiag 1: E= -259.090280108131 Delta-E= -0.000000224102 Rises=F Damp=F DIIS: error= 2.56D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.090280108131 IErMin= 5 ErrMin= 2.56D-05 ErrMax= 2.56D-05 EMaxC= 1.00D-01 BMatC= 2.90D-08 BMatP= 2.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.953D-02 0.673D-01 0.752D-01 0.267D+00 0.600D+00 Coeff: -0.953D-02 0.673D-01 0.752D-01 0.267D+00 0.600D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=9.65D-06 MaxDP=6.78D-05 DE=-2.24D-07 OVMax= 3.13D-04 Cycle 6 Pass 1 IDiag 1: E= -259.090280154627 Delta-E= -0.000000046497 Rises=F Damp=F DIIS: error= 9.93D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.090280154627 IErMin= 6 ErrMin= 9.93D-06 ErrMax= 9.93D-06 EMaxC= 1.00D-01 BMatC= 4.05D-09 BMatP= 2.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-02 0.176D-02 0.824D-02 0.113D+00 0.372D+00 0.506D+00 Coeff: -0.151D-02 0.176D-02 0.824D-02 0.113D+00 0.372D+00 0.506D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.35D-06 MaxDP=4.12D-05 DE=-4.65D-08 OVMax= 1.03D-04 Cycle 7 Pass 1 IDiag 1: E= -259.090280162648 Delta-E= -0.000000008021 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.090280162648 IErMin= 7 ErrMin= 1.39D-06 ErrMax= 1.39D-06 EMaxC= 1.00D-01 BMatC= 1.15D-10 BMatP= 4.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.689D-03-0.860D-02-0.674D-02 0.187D-01 0.548D-01 0.151D+00 Coeff-Com: 0.790D+00 Coeff: 0.689D-03-0.860D-02-0.674D-02 0.187D-01 0.548D-01 0.151D+00 Coeff: 0.790D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=5.26D-07 MaxDP=4.46D-06 DE=-8.02D-09 OVMax= 1.20D-05 Cycle 8 Pass 1 IDiag 1: E= -259.090280162871 Delta-E= -0.000000000223 Rises=F Damp=F DIIS: error= 3.06D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.090280162871 IErMin= 8 ErrMin= 3.06D-07 ErrMax= 3.06D-07 EMaxC= 1.00D-01 BMatC= 5.80D-12 BMatP= 1.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-03-0.226D-02-0.206D-02 0.231D-02-0.345D-02 0.201D-01 Coeff-Com: 0.159D+00 0.826D+00 Coeff: 0.218D-03-0.226D-02-0.206D-02 0.231D-02-0.345D-02 0.201D-01 Coeff: 0.159D+00 0.826D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.45D-07 MaxDP=1.30D-06 DE=-2.23D-10 OVMax= 3.84D-06 Cycle 9 Pass 1 IDiag 1: E= -259.090280162883 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 4.48D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.090280162883 IErMin= 9 ErrMin= 4.48D-08 ErrMax= 4.48D-08 EMaxC= 1.00D-01 BMatC= 1.42D-13 BMatP= 5.80D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-04-0.111D-03-0.119D-03-0.290D-03-0.237D-02-0.256D-02 Coeff-Com: -0.186D-03 0.202D+00 0.803D+00 Coeff: 0.163D-04-0.111D-03-0.119D-03-0.290D-03-0.237D-02-0.256D-02 Coeff: -0.186D-03 0.202D+00 0.803D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.89D-08 MaxDP=2.86D-07 DE=-1.15D-11 OVMax= 9.29D-07 Cycle 10 Pass 1 IDiag 1: E= -259.090280162883 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.83D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.090280162883 IErMin=10 ErrMin= 6.83D-09 ErrMax= 6.83D-09 EMaxC= 1.00D-01 BMatC= 1.91D-15 BMatP= 1.42D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.468D-05 0.591D-04 0.501D-04-0.137D-03 0.796D-04-0.648D-03 Coeff-Com: -0.425D-02-0.239D-01 0.502D-01 0.979D+00 Coeff: -0.468D-05 0.591D-04 0.501D-04-0.137D-03 0.796D-04-0.648D-03 Coeff: -0.425D-02-0.239D-01 0.502D-01 0.979D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=5.98D-09 MaxDP=5.11D-08 DE=-6.82D-13 OVMax= 1.33D-07 SCF Done: E(RB+HF-LYP) = -259.090280163 A.U. after 10 cycles Convg = 0.5980D-08 -V/T = 2.5553 S**2 = 0.0000 KE= 1.665808384400D+02 PE=-7.235202017378D+02 EE= 2.292163954339D+02 Leave Link 502 at Mon Jun 2 10:26:42 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= 1098. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:26:43 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 10:26:44 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 10:26:45 2008, MaxMem= 1468006400 cpu: 3.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.53835228D-01-1.54186307D-12-4.28514079D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000079554 0.000000000 -0.000256751 2 6 -0.002160272 0.000000000 -0.001018833 3 8 0.002080718 0.000000000 0.001275584 ------------------------------------------------------------------- Cartesian Forces: Max 0.002160272 RMS 0.001141809 Leave Link 716 at Mon Jun 2 10:26:46 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002460181 RMS 0.001428184 Search for a local minimum. Step number 8 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 Trust test= 1.47D+00 RLast= 5.48D-02 DXMaxT set to 6.41D-01 The second derivative matrix: R1 R2 A1 R1 0.00750 R2 0.03230 1.19148 A1 -0.00054 -0.07538 0.12270 Eigenvalues --- 0.00660 0.11744 1.19765 RFO step: Lambda=-4.32747182D-06. Quartic linear search produced a step of 0.50155. Iteration 1 RMS(Cart)= 0.01558376 RMS(Int)= 0.00000371 Iteration 2 RMS(Cart)= 0.00000558 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 4.91798 0.00025 0.02716 0.00559 0.03274 4.95073 R2 2.26342 0.00246 0.00017 0.00104 0.00121 2.26463 A1 2.03629 -0.00005 0.00435 -0.00382 0.00052 2.03681 Item Value Threshold Converged? Maximum Force 0.002460 0.000002 NO RMS Force 0.001428 0.000001 NO Maximum Displacement 0.021927 0.000006 NO RMS Displacement 0.015586 0.000004 NO Predicted change in Energy=-5.111790D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:26:46 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 0.050934 0.000000 -0.339328 2 6 0 -0.158791 0.000000 2.272077 3 8 0 0.865265 0.000000 2.894529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.619813 0.000000 3 O 3.334811 1.198390 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(1-) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 85.4688231 2.4973716 2.4264709 Leave Link 202 at Mon Jun 2 10:26:46 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 17 alpha electrons 17 beta electrons nuclear repulsion energy 68.3422375943 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= 4 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 10:26:47 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= 1097. 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= 4 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 10:26:47 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 10:26:47 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= 1616.79999726695 Leave Link 401 at Mon Jun 2 10:26:48 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= -259.090277357287 DIIS: error= 1.88D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.090277357287 IErMin= 1 ErrMin= 1.88D-04 ErrMax= 1.88D-04 EMaxC= 1.00D-01 BMatC= 2.67D-06 BMatP= 2.67D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.88D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.56D-04 MaxDP=1.47D-03 OVMax= 2.00D-03 Cycle 2 Pass 1 IDiag 1: E= -259.090284780311 Delta-E= -0.000007423024 Rises=F Damp=F DIIS: error= 1.60D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.090284780311 IErMin= 2 ErrMin= 1.60D-04 ErrMax= 1.60D-04 EMaxC= 1.00D-01 BMatC= 1.53D-06 BMatP= 2.67D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 Coeff-Com: 0.380D+00 0.620D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.380D+00 0.620D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=6.56D-05 MaxDP=7.12D-04 DE=-7.42D-06 OVMax= 1.68D-03 Cycle 3 Pass 1 IDiag 1: E= -259.090284800725 Delta-E= -0.000000020415 Rises=F Damp=F DIIS: error= 1.87D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -259.090284800725 IErMin= 2 ErrMin= 1.60D-04 ErrMax= 1.87D-04 EMaxC= 1.00D-01 BMatC= 1.50D-06 BMatP= 1.53D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.87D-03 Coeff-Com: -0.467D-01 0.515D+00 0.532D+00 Coeff-En: 0.000D+00 0.498D+00 0.502D+00 Coeff: -0.466D-01 0.515D+00 0.532D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=3.57D-05 MaxDP=3.93D-04 DE=-2.04D-08 OVMax= 8.78D-04 Cycle 4 Pass 1 IDiag 1: E= -259.090286639686 Delta-E= -0.000001838960 Rises=F Damp=F DIIS: error= 3.25D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.090286639686 IErMin= 4 ErrMin= 3.25D-05 ErrMax= 3.25D-05 EMaxC= 1.00D-01 BMatC= 5.48D-08 BMatP= 1.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.272D-01 0.285D+00 0.326D+00 0.416D+00 Coeff: -0.272D-01 0.285D+00 0.326D+00 0.416D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=6.75D-06 MaxDP=7.08D-05 DE=-1.84D-06 OVMax= 1.39D-04 Cycle 5 Pass 1 IDiag 1: E= -259.090286677001 Delta-E= -0.000000037315 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.090286677001 IErMin= 5 ErrMin= 1.23D-05 ErrMax= 1.23D-05 EMaxC= 1.00D-01 BMatC= 6.27D-09 BMatP= 5.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.647D-02 0.524D-01 0.829D-01 0.276D+00 0.595D+00 Coeff: -0.647D-02 0.524D-01 0.829D-01 0.276D+00 0.595D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=5.16D-06 MaxDP=3.51D-05 DE=-3.73D-08 OVMax= 1.66D-04 Cycle 6 Pass 1 IDiag 1: E= -259.090286686303 Delta-E= -0.000000009302 Rises=F Damp=F DIIS: error= 6.31D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.090286686303 IErMin= 6 ErrMin= 6.31D-06 ErrMax= 6.31D-06 EMaxC= 1.00D-01 BMatC= 1.33D-09 BMatP= 6.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-02-0.739D-02 0.721D-02 0.120D+00 0.428D+00 0.453D+00 Coeff: -0.141D-02-0.739D-02 0.721D-02 0.120D+00 0.428D+00 0.453D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=2.09D-05 DE=-9.30D-09 OVMax= 4.95D-05 Cycle 7 Pass 1 IDiag 1: E= -259.090286689151 Delta-E= -0.000000002848 Rises=F Damp=F DIIS: error= 7.41D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.090286689151 IErMin= 7 ErrMin= 7.41D-07 ErrMax= 7.41D-07 EMaxC= 1.00D-01 BMatC= 1.69D-11 BMatP= 1.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.609D-03-0.922D-02-0.787D-02 0.147D-01 0.110D+00 0.796D-01 Coeff-Com: 0.813D+00 Coeff: 0.609D-03-0.922D-02-0.787D-02 0.147D-01 0.110D+00 0.796D-01 Coeff: 0.813D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=3.50D-07 MaxDP=3.42D-06 DE=-2.85D-09 OVMax= 9.39D-06 Cycle 8 Pass 1 IDiag 1: E= -259.090286689217 Delta-E= -0.000000000066 Rises=F Damp=F DIIS: error= 7.42D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.090286689217 IErMin= 8 ErrMin= 7.42D-08 ErrMax= 7.42D-08 EMaxC= 1.00D-01 BMatC= 4.10D-13 BMatP= 1.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.592D-04-0.455D-03-0.663D-03-0.320D-03-0.752D-02-0.356D-02 Coeff-Com: 0.140D-01 0.998D+00 Coeff: 0.592D-04-0.455D-03-0.663D-03-0.320D-03-0.752D-02-0.356D-02 Coeff: 0.140D-01 0.998D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=4.25D-08 MaxDP=4.29D-07 DE=-6.56D-11 OVMax= 9.25D-07 Cycle 9 Pass 1 IDiag 1: E= -259.090286689218 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 7.78D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.090286689218 IErMin= 9 ErrMin= 7.78D-09 ErrMax= 7.78D-09 EMaxC= 1.00D-01 BMatC= 3.58D-15 BMatP= 4.10D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-04 0.160D-03 0.150D-03-0.364D-03-0.697D-03-0.678D-03 Coeff-Com: -0.130D-01-0.720D-01 0.109D+01 Coeff: -0.110D-04 0.160D-03 0.150D-03-0.364D-03-0.697D-03-0.678D-03 Coeff: -0.130D-01-0.720D-01 0.109D+01 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=6.59D-09 MaxDP=7.30D-08 DE=-6.82D-13 OVMax= 1.61D-07 SCF Done: E(RB+HF-LYP) = -259.090286689 A.U. after 9 cycles Convg = 0.6591D-08 -V/T = 2.5554 S**2 = 0.0000 KE= 1.665786082311D+02 PE=-7.229443600317D+02 EE= 2.289332275171D+02 Leave Link 502 at Mon Jun 2 10:26:49 2008, MaxMem= 1468006400 cpu: 3.8 (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= 1097. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:26:50 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 10:26:51 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 10:26:52 2008, MaxMem= 1468006400 cpu: 3.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.50697447D-01-8.49893805D-12-3.26232318D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000085473 0.000000000 -0.000032237 2 6 -0.000779344 0.000000000 -0.000283286 3 8 0.000693871 0.000000000 0.000315523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000779344 RMS 0.000376679 Leave Link 716 at Mon Jun 2 10:26:53 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000769790 RMS 0.000467758 Search for a local minimum. Step number 9 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 Trust test= 1.28D+00 RLast= 3.28D-02 DXMaxT set to 6.41D-01 The second derivative matrix: R1 R2 A1 R1 0.00605 R2 0.01620 0.96809 A1 0.00490 -0.02278 0.12957 Eigenvalues --- 0.00555 0.12918 0.96898 RFO step: Lambda=-8.06132690D-07. Quartic linear search produced a step of 0.20706. Iteration 1 RMS(Cart)= 0.00250506 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000185 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 4.95073 0.00003 0.00678 -0.00114 0.00564 4.95637 R2 2.26463 0.00077 0.00025 0.00040 0.00065 2.26528 A1 2.03681 -0.00025 0.00011 -0.00214 -0.00203 2.03478 Item Value Threshold Converged? Maximum Force 0.000770 0.000002 NO RMS Force 0.000468 0.000001 NO Maximum Displacement 0.002821 0.000006 NO RMS Displacement 0.002505 0.000004 NO Predicted change in Energy=-5.940402D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:26:53 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 0.051207 0.000000 -0.340744 2 6 0 -0.159606 0.000000 2.273570 3 8 0 0.865806 0.000000 2.894452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.622799 0.000000 3 O 3.336175 1.198735 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(1-) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 85.1539700 2.4943693 2.4233824 Leave Link 202 at Mon Jun 2 10:26:53 2008, MaxMem= 1468006400 cpu: 0.1 (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 17 alpha electrons 17 beta electrons nuclear repulsion energy 68.3000433738 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= 4 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 10:26:54 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= 1097. 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= 4 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 10:26:54 2008, MaxMem= 1468006400 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 10:26:54 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 10:26:55 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= -259.090285027179 DIIS: error= 1.79D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.090285027179 IErMin= 1 ErrMin= 1.79D-04 ErrMax= 1.79D-04 EMaxC= 1.00D-01 BMatC= 9.46D-07 BMatP= 9.46D-07 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.79D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=5.68D-05 MaxDP=6.48D-04 OVMax= 8.60D-04 Cycle 2 Pass 1 IDiag 1: E= -259.090287389915 Delta-E= -0.000002362736 Rises=F Damp=F DIIS: error= 2.63D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.090287389915 IErMin= 2 ErrMin= 2.63D-05 ErrMax= 2.63D-05 EMaxC= 1.00D-01 BMatC= 3.36D-08 BMatP= 9.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.367D-01 0.104D+01 Coeff: -0.367D-01 0.104D+01 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=1.01D-04 DE=-2.36D-06 OVMax= 2.55D-04 Cycle 3 Pass 1 IDiag 1: E= -259.090287343780 Delta-E= 0.000000046136 Rises=F Damp=F DIIS: error= 3.70D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -259.090287389915 IErMin= 2 ErrMin= 2.63D-05 ErrMax= 3.70D-05 EMaxC= 1.00D-01 BMatC= 8.96D-08 BMatP= 3.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.524D-01 0.682D+00 0.371D+00 Coeff: -0.524D-01 0.682D+00 0.371D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=9.79D-06 MaxDP=1.09D-04 DE= 4.61D-08 OVMax= 2.69D-04 Cycle 4 Pass 1 IDiag 1: E= -259.090287429145 Delta-E= -0.000000085366 Rises=F Damp=F DIIS: error= 1.48D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.090287429145 IErMin= 4 ErrMin= 1.48D-05 ErrMax= 1.48D-05 EMaxC= 1.00D-01 BMatC= 9.48D-09 BMatP= 3.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-01 0.204D+00 0.260D+00 0.554D+00 Coeff: -0.183D-01 0.204D+00 0.260D+00 0.554D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.63D-06 MaxDP=2.61D-05 DE=-8.54D-08 OVMax= 5.90D-05 Cycle 5 Pass 1 IDiag 1: E= -259.090287438727 Delta-E= -0.000000009582 Rises=F Damp=F DIIS: error= 3.78D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.090287438727 IErMin= 5 ErrMin= 3.78D-06 ErrMax= 3.78D-06 EMaxC= 1.00D-01 BMatC= 6.81D-10 BMatP= 9.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.584D-02 0.545D-01 0.126D+00 0.343D+00 0.482D+00 Coeff: -0.584D-02 0.545D-01 0.126D+00 0.343D+00 0.482D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=8.76D-06 DE=-9.58D-09 OVMax= 2.80D-05 Cycle 6 Pass 1 IDiag 1: E= -259.090287439356 Delta-E= -0.000000000629 Rises=F Damp=F DIIS: error= 1.29D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.090287439356 IErMin= 6 ErrMin= 1.29D-06 ErrMax= 1.29D-06 EMaxC= 1.00D-01 BMatC= 6.29D-11 BMatP= 6.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-02 0.939D-02 0.340D-01 0.124D+00 0.273D+00 0.561D+00 Coeff: -0.149D-02 0.939D-02 0.340D-01 0.124D+00 0.273D+00 0.561D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=5.58D-07 MaxDP=4.29D-06 DE=-6.29D-10 OVMax= 1.76D-05 Cycle 7 Pass 1 IDiag 1: E= -259.090287439510 Delta-E= -0.000000000154 Rises=F Damp=F DIIS: error= 3.35D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.090287439510 IErMin= 7 ErrMin= 3.35D-07 ErrMax= 3.35D-07 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 6.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.461D-03-0.669D-02-0.930D-03 0.237D-01 0.897D-01 0.346D+00 Coeff-Com: 0.548D+00 Coeff: 0.461D-03-0.669D-02-0.930D-03 0.237D-01 0.897D-01 0.346D+00 Coeff: 0.548D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=1.27D-06 DE=-1.54D-10 OVMax= 3.96D-06 Cycle 8 Pass 1 IDiag 1: E= -259.090287439527 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 4.26D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.090287439527 IErMin= 8 ErrMin= 4.26D-08 ErrMax= 4.26D-08 EMaxC= 1.00D-01 BMatC= 1.25D-13 BMatP= 1.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-03-0.252D-02-0.250D-02-0.130D-02 0.536D-02 0.588D-01 Coeff-Com: 0.152D+00 0.790D+00 Coeff: 0.208D-03-0.252D-02-0.250D-02-0.130D-02 0.536D-02 0.588D-01 Coeff: 0.152D+00 0.790D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.79D-08 MaxDP=2.85D-07 DE=-1.76D-11 OVMax= 9.09D-07 Cycle 9 Pass 1 IDiag 1: E= -259.090287439528 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.17D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.090287439528 IErMin= 9 ErrMin= 2.17D-08 ErrMax= 2.17D-08 EMaxC= 1.00D-01 BMatC= 1.98D-14 BMatP= 1.25D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.446D-04-0.513D-03-0.583D-03-0.191D-02-0.333D-02 0.103D-02 Coeff-Com: 0.161D-01 0.260D+00 0.729D+00 Coeff: 0.446D-04-0.513D-03-0.583D-03-0.191D-02-0.333D-02 0.103D-02 Coeff: 0.161D-01 0.260D+00 0.729D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=8.79D-09 MaxDP=8.17D-08 DE=-3.41D-13 OVMax= 2.52D-07 SCF Done: E(RB+HF-LYP) = -259.090287440 A.U. after 9 cycles Convg = 0.8788D-08 -V/T = 2.5554 S**2 = 0.0000 KE= 1.665774902106D+02 PE=-7.228611891261D+02 EE= 2.288933681022D+02 Leave Link 502 at Mon Jun 2 10:26:56 2008, MaxMem= 1468006400 cpu: 3.9 (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= 1097. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:26:57 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 10:26:57 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 10:26:59 2008, MaxMem= 1468006400 cpu: 3.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.49971936D-01 8.01360904D-15-3.33630991D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000052515 0.000000000 0.000002700 2 6 -0.000168774 0.000000000 -0.000032267 3 8 0.000116259 0.000000000 0.000029567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168774 RMS 0.000072020 Leave Link 716 at Mon Jun 2 10:26:59 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000126342 RMS 0.000100248 Search for a local minimum. Step number 10 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 Trust test= 1.26D+00 RLast= 6.03D-03 DXMaxT set to 6.41D-01 The second derivative matrix: R1 R2 A1 R1 0.00675 R2 0.02080 0.94036 A1 0.00734 0.04330 0.09899 Eigenvalues --- 0.00585 0.09720 0.94306 RFO step: Lambda=-7.53227499D-08. Quartic linear search produced a step of 0.33923. Iteration 1 RMS(Cart)= 0.00107386 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.95637 0.00000 0.00191 -0.00162 0.00029 4.95667 R2 2.26528 0.00013 0.00022 -0.00003 0.00019 2.26547 A1 2.03478 -0.00012 -0.00069 -0.00062 -0.00131 2.03348 Item Value Threshold Converged? Maximum Force 0.000126 0.000002 NO RMS Force 0.000100 0.000001 NO Maximum Displacement 0.001189 0.000006 NO RMS Displacement 0.001074 0.000004 NO Predicted change in Energy=-8.909082D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:27:00 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 0.051484 0.000000 -0.340476 2 6 0 -0.160102 0.000000 2.273931 3 8 0 0.866026 0.000000 2.893823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.622955 0.000000 3 O 3.335291 1.198835 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(1-) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 84.9857427 2.4953351 2.4241574 Leave Link 202 at Mon Jun 2 10:27:00 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 17 alpha electrons 17 beta electrons nuclear repulsion energy 68.3033123666 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= 4 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 10:27:00 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= 1097. 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= 4 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 10:27:01 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 10:27:01 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 10:27:01 2008, MaxMem= 1468006400 cpu: 0.2 (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= -259.090286759705 DIIS: error= 1.02D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.090286759705 IErMin= 1 ErrMin= 1.02D-04 ErrMax= 1.02D-04 EMaxC= 1.00D-01 BMatC= 3.08D-07 BMatP= 3.08D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=3.08D-05 MaxDP=4.00D-04 OVMax= 4.56D-04 Cycle 2 Pass 1 IDiag 1: E= -259.090287514656 Delta-E= -0.000000754951 Rises=F Damp=F DIIS: error= 1.86D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.090287514656 IErMin= 2 ErrMin= 1.86D-05 ErrMax= 1.86D-05 EMaxC= 1.00D-01 BMatC= 1.75D-08 BMatP= 3.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-01 0.102D+01 Coeff: -0.168D-01 0.102D+01 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=8.42D-06 MaxDP=1.04D-04 DE=-7.55D-07 OVMax= 1.55D-04 Cycle 3 Pass 1 IDiag 1: E= -259.090287462232 Delta-E= 0.000000052424 Rises=F Damp=F DIIS: error= 4.85D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -259.090287514656 IErMin= 2 ErrMin= 1.86D-05 ErrMax= 4.85D-05 EMaxC= 1.00D-01 BMatC= 8.25D-08 BMatP= 1.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.627D-01 0.746D+00 0.317D+00 Coeff: -0.627D-01 0.746D+00 0.317D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=5.23D-06 MaxDP=7.50D-05 DE= 5.24D-08 OVMax= 9.78D-05 Cycle 4 Pass 1 IDiag 1: E= -259.090287536768 Delta-E= -0.000000074535 Rises=F Damp=F DIIS: error= 3.44D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.090287536768 IErMin= 4 ErrMin= 3.44D-06 ErrMax= 3.44D-06 EMaxC= 1.00D-01 BMatC= 6.73D-10 BMatP= 1.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-01 0.179D+00 0.119D+00 0.718D+00 Coeff: -0.158D-01 0.179D+00 0.119D+00 0.718D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.02D-06 MaxDP=1.37D-05 DE=-7.45D-08 OVMax= 5.78D-05 Cycle 5 Pass 1 IDiag 1: E= -259.090287536605 Delta-E= 0.000000000162 Rises=F Damp=F DIIS: error= 3.72D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -259.090287536768 IErMin= 4 ErrMin= 3.44D-06 ErrMax= 3.72D-06 EMaxC= 1.00D-01 BMatC= 6.06D-10 BMatP= 6.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.815D-02 0.811D-01 0.642D-01 0.526D+00 0.337D+00 Coeff: -0.815D-02 0.811D-01 0.642D-01 0.526D+00 0.337D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=8.20D-06 DE= 1.62D-10 OVMax= 3.44D-05 Cycle 6 Pass 1 IDiag 1: E= -259.090287537776 Delta-E= -0.000000001171 Rises=F Damp=F DIIS: error= 1.88D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.090287537776 IErMin= 6 ErrMin= 1.88D-07 ErrMax= 1.88D-07 EMaxC= 1.00D-01 BMatC= 3.79D-12 BMatP= 6.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.312D-04-0.342D-02 0.448D-02 0.105D+00 0.843D-01 0.809D+00 Coeff: 0.312D-04-0.342D-02 0.448D-02 0.105D+00 0.843D-01 0.809D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.50D-07 MaxDP=1.82D-06 DE=-1.17D-09 OVMax= 4.25D-06 Cycle 7 Pass 1 IDiag 1: E= -259.090287537786 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.090287537786 IErMin= 7 ErrMin= 1.15D-07 ErrMax= 1.15D-07 EMaxC= 1.00D-01 BMatC= 5.35D-13 BMatP= 3.79D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.449D-03-0.564D-02-0.266D-02 0.593D-02-0.545D-02 0.240D+00 Coeff-Com: 0.768D+00 Coeff: 0.449D-03-0.564D-02-0.266D-02 0.593D-02-0.545D-02 0.240D+00 Coeff: 0.768D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=5.19D-08 MaxDP=4.00D-07 DE=-1.02D-11 OVMax= 1.68D-06 Cycle 8 Pass 1 IDiag 1: E= -259.090287537788 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.57D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.090287537788 IErMin= 8 ErrMin= 3.57D-08 ErrMax= 3.57D-08 EMaxC= 1.00D-01 BMatC= 4.03D-14 BMatP= 5.35D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-03-0.212D-02-0.119D-02-0.291D-02-0.340D-02 0.467D-01 Coeff-Com: 0.299D+00 0.664D+00 Coeff: 0.182D-03-0.212D-02-0.119D-02-0.291D-02-0.340D-02 0.467D-01 Coeff: 0.299D+00 0.664D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=1.09D-07 DE=-1.36D-12 OVMax= 3.35D-07 Cycle 9 Pass 1 IDiag 1: E= -259.090287537788 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.29D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.090287537788 IErMin= 9 ErrMin= 1.29D-08 ErrMax= 1.29D-08 EMaxC= 1.00D-01 BMatC= 5.37D-15 BMatP= 4.03D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.457D-04-0.519D-03-0.306D-03-0.218D-02-0.995D-03-0.194D-02 Coeff-Com: 0.794D-01 0.352D+00 0.575D+00 Coeff: 0.457D-04-0.519D-03-0.306D-03-0.218D-02-0.995D-03-0.194D-02 Coeff: 0.794D-01 0.352D+00 0.575D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.49D-09 MaxDP=2.18D-08 DE=-1.14D-13 OVMax= 4.63D-08 SCF Done: E(RB+HF-LYP) = -259.090287538 A.U. after 9 cycles Convg = 0.2489D-08 -V/T = 2.5554 S**2 = 0.0000 KE= 1.665771827650D+02 PE=-7.228680352133D+02 EE= 2.288972525439D+02 Leave Link 502 at Mon Jun 2 10:27:02 2008, MaxMem= 1468006400 cpu: 3.8 (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= 1097. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:27:03 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 10:27:04 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 10:27:05 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.49786743D-01-2.75182666D-15-3.45378324D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000032080 0.000000000 0.000000937 2 6 0.000005975 0.000000000 0.000011325 3 8 -0.000038055 0.000000000 -0.000012262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038055 RMS 0.000017615 Leave Link 716 at Mon Jun 2 10:27:05 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027435 RMS 0.000019292 Search for a local minimum. Step number 11 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 Trust test= 1.10D+00 RLast= 1.35D-03 DXMaxT set to 6.41D-01 The second derivative matrix: R1 R2 A1 R1 0.00630 R2 0.02057 0.98297 A1 0.00451 0.02840 0.08186 Eigenvalues --- 0.00566 0.08116 0.98430 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.11417. Iteration 1 RMS(Cart)= 0.00030175 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.95667 0.00000 0.00003 -0.00041 -0.00038 4.95629 R2 2.26547 -0.00003 0.00002 -0.00004 -0.00001 2.26545 A1 2.03348 -0.00002 -0.00015 -0.00005 -0.00020 2.03327 Item Value Threshold Converged? Maximum Force 0.000027 0.000002 NO RMS Force 0.000019 0.000001 NO Maximum Displacement 0.000365 0.000006 NO RMS Displacement 0.000302 0.000004 NO Predicted change in Energy=-2.777068D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:27:06 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 0.051540 0.000000 -0.340283 2 6 0 -0.160173 0.000000 2.273912 3 8 0 0.866040 0.000000 2.893649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.622754 0.000000 3 O 3.334924 1.198827 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(1-) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 84.9647615 2.4958589 2.4246347 Leave Link 202 at Mon Jun 2 10:27:06 2008, MaxMem= 1468006400 cpu: 0.3 (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 17 alpha electrons 17 beta electrons nuclear repulsion energy 68.3078558627 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= 4 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 10:27:06 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= 1097. 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= 4 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 10:27:07 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 10:27:07 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 10:27:07 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= -259.090287522617 DIIS: error= 1.41D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.090287522617 IErMin= 1 ErrMin= 1.41D-05 ErrMax= 1.41D-05 EMaxC= 1.00D-01 BMatC= 7.01D-09 BMatP= 7.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=4.98D-06 MaxDP=6.01D-05 OVMax= 5.91D-05 Cycle 2 Pass 1 IDiag 1: E= -259.090287539704 Delta-E= -0.000000017087 Rises=F Damp=F DIIS: error= 3.60D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.090287539704 IErMin= 2 ErrMin= 3.60D-06 ErrMax= 3.60D-06 EMaxC= 1.00D-01 BMatC= 7.44D-10 BMatP= 7.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.458D-01 0.954D+00 Coeff: 0.458D-01 0.954D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.25D-06 MaxDP=2.63D-05 DE=-1.71D-08 OVMax= 5.80D-05 Cycle 3 Pass 1 IDiag 1: E= -259.090287537139 Delta-E= 0.000000002565 Rises=F Damp=F DIIS: error= 8.25D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -259.090287539704 IErMin= 2 ErrMin= 3.60D-06 ErrMax= 8.25D-06 EMaxC= 1.00D-01 BMatC= 2.96D-09 BMatP= 7.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.639D-01 0.715D+00 0.349D+00 Coeff: -0.639D-01 0.715D+00 0.349D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.45D-06 MaxDP=1.63D-05 DE= 2.57D-09 OVMax= 3.68D-05 Cycle 4 Pass 1 IDiag 1: E= -259.090287540738 Delta-E= -0.000000003599 Rises=F Damp=F DIIS: error= 6.36D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.090287540738 IErMin= 4 ErrMin= 6.36D-07 ErrMax= 6.36D-07 EMaxC= 1.00D-01 BMatC= 2.42D-11 BMatP= 7.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-01 0.285D+00 0.159D+00 0.583D+00 Coeff: -0.266D-01 0.285D+00 0.159D+00 0.583D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.65D-07 MaxDP=2.24D-06 DE=-3.60D-09 OVMax= 6.64D-06 Cycle 5 Pass 1 IDiag 1: E= -259.090287540742 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 5.37D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.090287540742 IErMin= 5 ErrMin= 5.37D-07 ErrMax= 5.37D-07 EMaxC= 1.00D-01 BMatC= 1.71D-11 BMatP= 2.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.786D-02 0.768D-01 0.515D-01 0.456D+00 0.423D+00 Coeff: -0.786D-02 0.768D-01 0.515D-01 0.456D+00 0.423D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.63D-07 MaxDP=1.31D-06 DE=-4.09D-12 OVMax= 5.08D-06 Cycle 6 Pass 1 IDiag 1: E= -259.090287540765 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 9.56D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.090287540765 IErMin= 6 ErrMin= 9.56D-08 ErrMax= 9.56D-08 EMaxC= 1.00D-01 BMatC= 3.57D-13 BMatP= 1.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-02 0.902D-02 0.935D-02 0.162D+00 0.204D+00 0.617D+00 Coeff: -0.126D-02 0.902D-02 0.935D-02 0.162D+00 0.204D+00 0.617D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=4.11D-08 MaxDP=4.29D-07 DE=-2.33D-11 OVMax= 1.31D-06 Cycle 7 Pass 1 IDiag 1: E= -259.090287540766 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.62D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.090287540766 IErMin= 7 ErrMin= 3.62D-08 ErrMax= 3.62D-08 EMaxC= 1.00D-01 BMatC= 5.92D-14 BMatP= 3.57D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.491D-03-0.663D-02-0.196D-02 0.343D-01 0.487D-01 0.327D+00 Coeff-Com: 0.598D+00 Coeff: 0.491D-03-0.663D-02-0.196D-02 0.343D-01 0.487D-01 0.327D+00 Coeff: 0.598D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=8.38D-08 DE=-9.09D-13 OVMax= 3.19D-07 Cycle 8 Pass 1 IDiag 1: E= -259.090287540766 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.66D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -259.090287540766 IErMin= 8 ErrMin= 5.66D-09 ErrMax= 5.66D-09 EMaxC= 1.00D-01 BMatC= 1.55D-15 BMatP= 5.92D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-03-0.307D-02-0.152D-02-0.216D-02-0.442D-02 0.516D-01 Coeff-Com: 0.175D+00 0.784D+00 Coeff: 0.258D-03-0.307D-02-0.152D-02-0.216D-02-0.442D-02 0.516D-01 Coeff: 0.175D+00 0.784D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.39D-09 MaxDP=2.80D-08 DE= 0.00D+00 OVMax= 6.18D-08 SCF Done: E(RB+HF-LYP) = -259.090287541 A.U. after 8 cycles Convg = 0.2393D-08 -V/T = 2.5554 S**2 = 0.0000 KE= 1.665772109680D+02 PE=-7.228771107585D+02 EE= 2.289017563871D+02 Leave Link 502 at Mon Jun 2 10:27:09 2008, MaxMem= 1468006400 cpu: 3.6 (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= 1097. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:27:10 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 10:27:10 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 10:27:11 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.49787979D-01-3.96826323D-15-3.47698808D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000029010 0.000000000 -0.000002719 2 6 -0.000004249 0.000000000 -0.000002325 3 8 -0.000024761 0.000000000 0.000005045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029010 RMS 0.000012957 Leave Link 716 at Mon Jun 2 10:27:12 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007021 RMS 0.000004101 Search for a local minimum. Step number 12 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 Trust test= 1.07D+00 RLast= 4.30D-04 DXMaxT set to 6.41D-01 The second derivative matrix: R1 R2 A1 R1 0.00614 R2 0.01584 0.92769 A1 0.00396 0.00649 0.07925 Eigenvalues --- 0.00567 0.07940 0.92802 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.07768. Iteration 1 RMS(Cart)= 0.00001509 RMS(Int)= 0.00000000 Iteration 2 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 4.95629 0.00000 -0.00003 0.00002 -0.00001 4.95628 R2 2.26545 -0.00001 0.00000 -0.00001 -0.00001 2.26545 A1 2.03327 0.00000 -0.00002 0.00000 -0.00001 2.03326 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.325815D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:27:12 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 0.051543 0.000000 -0.340274 2 6 0 -0.160176 0.000000 2.273914 3 8 0 0.866040 0.000000 2.893639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.622748 0.000000 3 O 3.334906 1.198823 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(1-) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 84.9638595 2.4958830 2.4246567 Leave Link 202 at Mon Jun 2 10:27:12 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 17 alpha electrons 17 beta electrons nuclear repulsion energy 68.3081117556 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= 4 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 10:27:12 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= 1097. 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= 4 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 10:27:13 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 10:27:13 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 10:27:14 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= -259.090287540722 DIIS: error= 7.71D-07 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.090287540722 IErMin= 1 ErrMin= 7.71D-07 ErrMax= 7.71D-07 EMaxC= 1.00D-01 BMatC= 3.55D-11 BMatP= 3.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=3.26D-07 MaxDP=4.06D-06 OVMax= 4.02D-06 Cycle 2 Pass 1 IDiag 1: E= -259.090287540798 Delta-E= -0.000000000076 Rises=F Damp=F DIIS: error= 2.03D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.090287540798 IErMin= 2 ErrMin= 2.03D-07 ErrMax= 2.03D-07 EMaxC= 1.00D-01 BMatC= 3.04D-12 BMatP= 3.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.757D-01 0.924D+00 Coeff: 0.757D-01 0.924D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.35D-07 MaxDP=1.51D-06 DE=-7.64D-11 OVMax= 3.72D-06 Cycle 3 Pass 1 IDiag 1: E= -259.090287540790 Delta-E= 0.000000000008 Rises=F Damp=F DIIS: error= 3.95D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -259.090287540798 IErMin= 2 ErrMin= 2.03D-07 ErrMax= 3.95D-07 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 3.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.414D-01 0.675D+00 0.366D+00 Coeff: -0.414D-01 0.675D+00 0.366D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=1.09D-06 DE= 8.19D-12 OVMax= 3.08D-06 Cycle 4 Pass 1 IDiag 1: E= -259.090287540801 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.090287540801 IErMin= 4 ErrMin= 1.15D-07 ErrMax= 1.15D-07 EMaxC= 1.00D-01 BMatC= 5.16D-13 BMatP= 3.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-01 0.236D+00 0.234D+00 0.552D+00 Coeff: -0.230D-01 0.236D+00 0.234D+00 0.552D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.67D-08 MaxDP=1.79D-07 DE=-1.11D-11 OVMax= 2.78D-07 Cycle 5 Pass 1 IDiag 1: E= -259.090287540802 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.89D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.090287540802 IErMin= 5 ErrMin= 2.89D-08 ErrMax= 2.89D-08 EMaxC= 1.00D-01 BMatC= 5.18D-14 BMatP= 5.16D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.954D-02 0.799D-01 0.124D+00 0.369D+00 0.436D+00 Coeff: -0.954D-02 0.799D-01 0.124D+00 0.369D+00 0.436D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=1.05D-07 DE=-3.41D-13 OVMax= 4.02D-07 Cycle 6 Pass 1 IDiag 1: E= -259.090287540802 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.00D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.090287540802 IErMin= 6 ErrMin= 7.00D-09 ErrMax= 7.00D-09 EMaxC= 1.00D-01 BMatC= 2.47D-15 BMatP= 5.18D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.272D-03-0.363D-02 0.114D-01 0.642D-01 0.215D+00 0.713D+00 Coeff: -0.272D-03-0.363D-02 0.114D-01 0.642D-01 0.215D+00 0.713D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.68D-09 MaxDP=2.02D-08 DE=-2.27D-13 OVMax= 8.19D-08 SCF Done: E(RB+HF-LYP) = -259.090287541 A.U. after 6 cycles Convg = 0.2682D-08 -V/T = 2.5554 S**2 = 0.0000 KE= 1.665772236123D+02 PE=-7.228776247024D+02 EE= 2.289020017937D+02 Leave Link 502 at Mon Jun 2 10:27:15 2008, MaxMem= 1468006400 cpu: 3.0 (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= 1097. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:27:16 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 10:27:16 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 10:27:18 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.49784469D-01 8.60191609D-16-3.47603024D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000028831 0.000000000 -0.000003007 2 6 -0.000009179 0.000000000 -0.000005660 3 8 -0.000019653 0.000000000 0.000008667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028831 RMS 0.000012552 Leave Link 716 at Mon Jun 2 10:27:18 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000773 RMS 0.000000447 Search for a local minimum. Step number 13 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 Trust test= 1.08D+00 RLast= 1.81D-05 DXMaxT set to 6.41D-01 The second derivative matrix: R1 R2 A1 R1 0.00660 R2 0.01886 0.82241 A1 0.00485 0.00316 0.07913 Eigenvalues --- 0.00585 0.07943 0.82286 RFO step: Lambda= 0.00000000D+00. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000000 Iteration 2 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 4.95628 0.00000 0.00000 0.00001 0.00001 4.95628 R2 2.26545 0.00000 0.00000 0.00000 0.00000 2.26545 A1 2.03326 0.00000 0.00000 0.00000 0.00000 2.03326 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-6.232505D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:27:18 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 0.051543 0.000000 -0.340277 2 6 0 -0.160176 0.000000 2.273916 3 8 0 0.866040 0.000000 2.893639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.622753 0.000000 3 O 3.334909 1.198823 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(1-) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 84.9637925 2.4958762 2.4246502 Leave Link 202 at Mon Jun 2 10:27:18 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 17 alpha electrons 17 beta electrons nuclear repulsion energy 68.3080526248 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= 4 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 10:27:19 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= 1097. 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= 4 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 10:27:19 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 10:27:20 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 10:27:20 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= -259.090287540801 DIIS: error= 9.89D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.090287540801 IErMin= 1 ErrMin= 9.89D-08 ErrMax= 9.89D-08 EMaxC= 1.00D-01 BMatC= 7.27D-13 BMatP= 7.27D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=5.71D-08 MaxDP=5.57D-07 OVMax= 7.05D-07 Cycle 2 Pass 1 IDiag 1: E= -259.090287540803 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.090287540803 IErMin= 1 ErrMin= 9.89D-08 ErrMax= 1.04D-07 EMaxC= 1.00D-01 BMatC= 4.35D-13 BMatP= 7.27D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.402D+00 0.598D+00 Coeff: 0.402D+00 0.598D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.16D-08 MaxDP=3.43D-07 DE=-1.36D-12 OVMax= 4.08D-07 Cycle 3 Pass 1 IDiag 1: E= -259.090287540803 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.21D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -259.090287540803 IErMin= 1 ErrMin= 9.89D-08 ErrMax= 1.21D-07 EMaxC= 1.00D-01 BMatC= 5.05D-13 BMatP= 4.35D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.258D-01 0.527D+00 0.499D+00 Coeff: -0.258D-01 0.527D+00 0.499D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=1.95D-07 DE=-1.14D-13 OVMax= 2.59D-07 Cycle 4 Pass 1 IDiag 1: E= -259.090287540803 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.44D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.090287540803 IErMin= 4 ErrMin= 1.44D-08 ErrMax= 1.44D-08 EMaxC= 1.00D-01 BMatC= 1.29D-14 BMatP= 4.35D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-01 0.259D+00 0.286D+00 0.467D+00 Coeff: -0.117D-01 0.259D+00 0.286D+00 0.467D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=5.29D-09 MaxDP=3.95D-08 DE=-3.41D-13 OVMax= 1.50D-07 SCF Done: E(RB+HF-LYP) = -259.090287541 A.U. after 4 cycles Convg = 0.5294D-08 -V/T = 2.5554 S**2 = 0.0000 KE= 1.665772255429D+02 PE=-7.228775081020D+02 EE= 2.289019423936D+02 Leave Link 502 at Mon Jun 2 10:27:21 2008, MaxMem= 1468006400 cpu: 2.5 (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= 1097. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:27:22 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 10:27:22 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 10:27:24 2008, MaxMem= 1468006400 cpu: 3.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.49782862D-01-1.12132988D-11-3.47529375D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000028819 0.000000000 -0.000002982 2 6 -0.000009778 0.000000000 -0.000006062 3 8 -0.000019041 0.000000000 0.000009044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028819 RMS 0.000012544 Leave Link 716 at Mon Jun 2 10:27:24 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000057 RMS 0.000000034 Search for a local minimum. Step number 14 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 14 Trust test= 0.00D+00 RLast= 9.48D-06 DXMaxT set to 6.41D-01 The second derivative matrix: R1 R2 A1 R1 0.00640 R2 0.02112 0.81316 A1 0.00429 0.00444 0.07883 Eigenvalues --- 0.00561 0.07904 0.81375 RFO step: Lambda= 0.00000000D+00. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000000 Iteration 2 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 4.95628 0.00000 0.00000 0.00000 0.00000 4.95629 R2 2.26545 0.00000 0.00000 0.00000 0.00000 2.26545 A1 2.03326 0.00000 0.00000 0.00000 0.00000 2.03326 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000001 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.659763D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.6228 -DE/DX = 0.0 ! ! R2 R(2,3) 1.1988 -DE/DX = 0.0 ! ! A1 A(1,2,3) 116.4972 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 2 0.112 Angstoms. Leave Link 103 at Mon Jun 2 10:27:24 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 0.051543 0.000000 -0.340277 2 6 0 -0.160176 0.000000 2.273916 3 8 0 0.866040 0.000000 2.893639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.622753 0.000000 3 O 3.334909 1.198823 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(1-) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 84.9637925 2.4958762 2.4246502 Leave Link 202 at Mon Jun 2 10:27:25 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 -- -19.05150 -10.14330 -3.37417 -2.01366 -2.01124 Alpha occ. eigenvalues -- -2.01077 -0.96246 -0.37996 -0.27024 -0.26954 Alpha occ. eigenvalues -- -0.19776 -0.10136 -0.10098 -0.09877 -0.09876 Alpha occ. eigenvalues -- -0.09518 0.02743 Alpha virt. eigenvalues -- 0.11484 0.12293 0.13407 0.14516 0.15608 Alpha virt. eigenvalues -- 0.26336 0.26695 0.30864 0.35469 0.43183 Alpha virt. eigenvalues -- 0.48255 0.66423 0.73101 0.77155 0.78220 Alpha virt. 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0.00045 0.00000 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 -0.00266 -0.00483 0.00000 0.00000 38 5PX 0.00000 0.00219 0.00229 0.00000 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ -0.00002 -0.01266 -0.01564 0.00000 0.00000 6 7 8 9 10 6 4PZ 1.99831 7 5PX 0.00000 0.00120 8 5PY 0.00000 0.00000 0.00013 9 5PZ 0.00117 0.00000 0.00000 0.01214 10 6PX 0.00000 0.00014 0.00000 0.00000 0.00091 11 6PY 0.00000 0.00000 -0.00005 0.00000 0.00000 12 6PZ -0.00035 0.00000 0.00000 0.00031 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 0.00000 0.00000 0.00000 -0.00064 -0.00001 24 2S -0.00006 0.00002 0.00000 0.00926 0.00016 25 3S -0.00112 0.00048 0.00000 0.02837 0.00051 26 4PX 0.00002 0.00177 0.00000 -0.00108 0.00081 27 4PY 0.00000 0.00000 0.00008 0.00000 0.00000 28 4PZ -0.00024 0.00010 0.00000 0.00880 -0.00003 29 5PX 0.00006 0.00023 0.00000 -0.00009 0.00120 30 5PY 0.00000 0.00000 0.00014 0.00000 0.00000 31 5PZ 0.00017 -0.00024 0.00000 -0.00172 -0.00008 32 3 O 1S 0.00000 0.00000 0.00000 0.00005 -0.00002 33 2S 0.00000 0.00001 0.00000 -0.00087 0.00023 34 3S 0.00000 -0.00017 0.00000 -0.00145 0.00057 35 4PX 0.00000 -0.00011 0.00000 -0.00075 -0.00001 36 4PY 0.00000 0.00000 0.00001 0.00000 0.00000 37 4PZ 0.00000 0.00036 0.00000 -0.00087 -0.00001 38 5PX 0.00002 -0.00016 0.00000 -0.00106 -0.00012 39 5PY 0.00000 0.00000 0.00002 0.00000 0.00000 40 5PZ -0.00007 0.00058 0.00000 -0.00063 -0.00012 11 12 13 14 15 11 6PY 0.00041 12 6PZ 0.00000 0.06315 13 7D 0 0.00000 0.00000 1.46649 14 7D+1 0.00000 0.00000 0.00000 1.49701 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.48461 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 0.17804 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.18341 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.18397 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 -0.00064 0.00000 0.00000 0.00000 24 2S 0.00000 0.00735 -0.00016 -0.00001 0.00000 25 3S 0.00000 0.04190 0.00002 -0.00022 0.00000 26 4PX 0.00000 -0.00067 0.00016 -0.00007 0.00000 27 4PY 0.00057 0.00000 0.00000 0.00000 0.00015 28 4PZ 0.00000 -0.00034 0.00160 0.00004 0.00000 29 5PX 0.00000 -0.00091 0.00046 0.00135 0.00000 30 5PY 0.00028 0.00000 0.00000 0.00000 0.00200 31 5PZ 0.00000 -0.00007 0.00279 0.00040 0.00000 32 3 O 1S 0.00000 -0.00009 0.00000 0.00000 0.00000 33 2S 0.00000 0.00080 0.00000 0.00000 0.00000 34 3S 0.00000 0.00417 0.00000 -0.00003 0.00000 35 4PX 0.00000 -0.00091 0.00000 0.00000 0.00000 36 4PY 0.00032 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00053 0.00000 0.00000 0.00000 38 5PX 0.00000 -0.00220 0.00010 0.00001 0.00000 39 5PY 0.00080 0.00000 0.00000 0.00000 -0.00009 40 5PZ 0.00000 0.00266 -0.00067 0.00001 0.00000 16 17 18 19 20 16 7D+2 1.49805 17 7D-2 0.00000 1.49790 18 8D 0 0.00000 0.00000 0.12101 19 8D+1 0.00000 0.00000 0.00000 0.12546 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.12696 21 8D+2 0.18630 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.18632 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 0.00002 0.00001 0.00000 24 2S 0.00000 0.00000 -0.00071 -0.00008 0.00000 25 3S 0.00000 0.00000 0.00285 -0.00036 0.00000 26 4PX 0.00000 0.00000 0.00021 0.00036 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00097 28 4PZ 0.00000 0.00000 0.00597 0.00015 0.00000 29 5PX 0.00003 0.00000 0.00078 0.00297 0.00000 30 5PY 0.00000 0.00003 0.00000 0.00000 0.00437 31 5PZ 0.00000 0.00000 0.00301 0.00048 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 0.00001 -0.00001 0.00000 34 3S 0.00000 0.00000 0.00001 -0.00039 0.00000 35 4PX 0.00000 0.00000 0.00005 0.00000 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 -0.00005 37 4PZ 0.00000 0.00000 -0.00071 0.00006 0.00000 38 5PX 0.00000 0.00000 0.00044 0.00007 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 -0.00058 40 5PZ 0.00000 0.00000 -0.00344 0.00040 0.00000 21 22 23 24 25 21 8D+2 0.12905 22 8D-2 0.00000 0.12907 23 2 C 1S 0.00000 0.00000 2.09741 24 2S 0.00000 0.00000 -0.05237 0.52552 25 3S 0.00000 0.00000 -0.04270 0.39520 0.65848 26 4PX 0.00001 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00001 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5PX 0.00006 0.00000 0.00000 0.00000 0.00000 30 5PY 0.00000 0.00005 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 -0.00013 0.00154 33 2S 0.00000 0.00000 -0.00018 0.00008 -0.02059 34 3S 0.00001 0.00000 0.00293 -0.05320 -0.06953 35 4PX 0.00000 0.00000 -0.00273 0.04374 -0.01859 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00000 -0.00131 0.02089 -0.00075 38 5PX 0.00001 0.00000 -0.00078 0.00822 -0.03157 39 5PY 0.00000 0.00004 0.00000 0.00000 0.00000 40 5PZ 0.00002 0.00000 -0.00120 0.01179 0.00522 26 27 28 29 30 26 4PX 0.58150 27 4PY 0.00000 0.27478 28 4PZ 0.00000 0.00000 0.40930 29 5PX 0.02996 0.00000 0.00000 0.03577 30 5PY 0.00000 0.02884 0.00000 0.00000 0.01261 31 5PZ 0.00000 0.00000 0.01541 0.00000 0.00000 32 3 O 1S -0.00355 0.00000 -0.00123 -0.00003 0.00000 33 2S 0.04583 0.00000 0.01576 0.00279 0.00000 34 3S 0.01769 0.00000 0.00484 0.01359 0.00000 35 4PX 0.06312 0.00000 0.08411 0.00103 0.00000 36 4PY 0.00000 0.06991 0.00000 0.00000 0.01513 37 4PZ 0.08162 0.00000 0.00369 -0.00216 0.00000 38 5PX 0.00228 0.00000 0.02865 -0.00124 0.00000 39 5PY 0.00000 0.07402 0.00000 0.00000 0.02162 40 5PZ 0.02321 0.00000 0.01692 -0.00326 0.00000 31 32 33 34 35 31 5PZ 0.02709 32 3 O 1S 0.00016 2.11781 33 2S -0.00155 -0.07015 0.59629 34 3S 0.00338 -0.04513 0.41297 0.52394 35 4PX -0.00371 0.00000 0.00000 0.00000 0.87692 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.01141 0.00000 0.00000 0.00000 0.00000 38 5PX -0.00230 0.00000 0.00000 0.00000 0.13861 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.01066 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.79725 37 4PZ 0.00000 0.87480 38 5PX 0.00000 0.00000 0.10331 39 5PY 0.17451 0.00000 0.00000 0.14957 40 5PZ 0.00000 0.17309 0.00000 0.00000 0.14926 Gross orbital populations: 1 1 1 Ag 1S 1.99271 2 2S 0.91696 3 3S 0.77965 4 4PX 1.99766 5 4PY 1.99764 6 4PZ 1.99790 7 5PX 0.00658 8 5PY 0.00279 9 5PZ 0.05094 10 6PX 0.00395 11 6PY 0.00218 12 6PZ 0.11468 13 7D 0 1.64882 14 7D+1 1.68191 15 7D-1 1.67063 16 7D+2 1.68438 17 7D-2 1.68425 18 8D 0 0.30754 19 8D+1 0.31253 20 8D-1 0.31565 21 8D+2 0.31546 22 8D-2 0.31549 23 2 C 1S 1.99849 24 2S 0.90696 25 3S 0.88562 26 4PX 0.84485 27 4PY 0.44931 28 4PZ 0.62885 29 5PX 0.08759 30 5PY 0.08506 31 5PZ 0.10214 32 3 O 1S 1.99921 33 2S 0.98162 34 3S 0.81535 35 4PX 1.18162 36 4PY 1.05709 37 4PZ 1.15315 38 5PX 0.24677 39 5PY 0.41992 40 5PZ 0.35611 Condensed to atoms (all electrons): 1 2 3 1 Ag 19.701181 0.131488 -0.032392 2 C 0.131488 5.371121 0.486268 3 O -0.032392 0.486268 7.756972 Mulliken atomic charges: 1 1 Ag -0.800276 2 C 0.011124 3 O -0.210847 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.800276 2 C 0.011124 3 O -0.210847 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 477.2448 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8891 Y= 0.0000 Z= -0.0883 Tot= 0.8934 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6481 YY= -37.6755 ZZ= -52.4591 XY= 0.0000 XZ= -1.5158 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9461 YY= 5.9187 ZZ= -8.8649 XY= 0.0000 XZ= -1.5158 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.5026 YYY= 0.0000 ZZZ= -75.4178 XYY= -5.4407 XXY= 0.0000 XXZ= -21.5777 XZZ= -13.7887 YZZ= 0.0000 YYZ= -13.5637 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -103.5048 YYYY= -73.6484 ZZZZ= -699.9213 XXXY= 0.0000 XXXZ= -31.4881 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -56.3534 ZZZY= 0.0000 XXYY= -29.2212 XXZZ= -135.3732 YYZZ= -108.4995 XXYZ= 0.0000 YYXZ= -9.2400 ZZXY= 0.0000 N-N= 6.830805262475D+01 E-N=-7.228775082634D+02 KE= 1.665772255429D+02 Orbital energies and kinetic energies (alpha): 1 2 13 O -0.10098 3.33466 14 O -0.09877 3.34156 15 O -0.09876 3.34155 16 O -0.09518 3.24673 17 O 0.02743 0.61634 18 V 0.11484 1.07135 19 V 0.12293 1.34294 20 V 0.13407 0.14340 21 V 0.14516 0.80468 22 V 0.15608 0.34753 Total kinetic energy from orbitals= 1.665772255429D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:27:26 2008, MaxMem= 1468006400 cpu: 1.3 (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=2.62275289 R2=1.19882264 A1=116.49723687 1\1\GINC-CO-COMPUTE2\FOpt\RB3LYP\LANL2DZ\C1Ag1O1(1-)\ZNAMESKI\02-Jun-2 008\0\\#P B3LYP/LANL2DZ Opt(VeryTight) SCF=Tight Int=FineGrid nosymm P op(Regular) Freq=Raman\\Ag1CORamTm1\\-1,1\Ag,0.0515434264,0.,-0.340277 2929\C,-0.1601759468,0.,2.2739162057\O,0.8660399011,0.,2.8936393352\\V ersion=IA64L-G03RevE.01\HF=-259.0902875\RMSD=5.294e-09\RMSF=1.254e-05\ Thermal=0.\Dipole=0.0480096,0.,1.701925\PG=CS [SG(C1Ag1O1)]\\@ HE WHO LAUGHS LAST PROBABLY DIDN'T GET THE JOKE. Leave Link 9999 at Mon Jun 2 10:27:26 2008, MaxMem= 1468006400 cpu: 0.2 Job cpu time: 0 days 0 hours 1 minutes 11.8 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon Jun 2 10:27:26 2008. (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe) Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #P Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/LANL2DZ Freq ----------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1121,40=1,46=1/1,3,6; 2/15=1,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,70=2,71=2,74=-5,75=4/1,2,3; 4/5=1,7=1,69=2/1; 5/5=2,32=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/28=1/1; 7/10=1,25=1,30=1/1,2,3,16; 1/38=1120,46=1/6(3); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; 3/5=6,6=3,11=2,14=-3,16=1,25=1,30=1,70=5,71=2,74=-5,75=4/1,2,3; 4/5=5,7=1,16=3,69=2/1; 5/5=2,32=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=101,13=10,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,30=1/16; 1/38=1120,46=1/6(-8); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; Leave Link 1 at Mon Jun 2 10:27:26 2008, MaxMem= 1468006400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ----------- Ag1CORamTm1 ----------- Redundant internal coordinates taken from checkpoint file: Ag1CORamTm1.chk Charge = -1 Multiplicity = 1 Ag,0,0.0515434264,0.,-0.3402772929 C,0,-0.1601759468,0.,2.2739162057 O,0,0.8660399011,0.,2.8936393352 Recover connectivity data from disk. 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=-245.3400000 -3.6000000 -5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 NMagM= -0.1135700 0.0000000 0.0000000 Leave Link 101 at Mon Jun 2 10:27:27 2008, MaxMem= 1468006400 cpu: 0.2 (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) 2.6228 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.1988 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 116.4972 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:27:27 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Leave Link 106 at Mon Jun 2 10:27:27 2008, MaxMem= 1468006400 cpu: 0.0 (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 0.051543 0.000000 -0.340277 2 6 0 -0.160176 0.000000 2.273916 3 8 0 0.866040 0.000000 2.893639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.622753 0.000000 3 O 3.334909 1.198823 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(1-) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 84.9637925 2.4958762 2.4246502 Leave Link 202 at Mon Jun 2 10:27:27 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 17 alpha electrons 17 beta electrons nuclear repulsion energy 68.3080526248 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= 4 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 10:27:28 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= 1097. 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= 4 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 10:27:28 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 10:27:29 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the checkpoint file: Ag1CORamTm1.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Jun 2 10:27:29 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= -259.090287540803 DIIS: error= 5.70D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.090287540803 IErMin= 1 ErrMin= 5.70D-09 ErrMax= 5.70D-09 EMaxC= 1.00D-01 BMatC= 2.52D-15 BMatP= 2.52D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=6.34D-09 MaxDP=4.80D-08 OVMax= 1.92D-07 SCF Done: E(RB+HF-LYP) = -259.090287541 A.U. after 1 cycles Convg = 0.6344D-08 -V/T = 2.5554 S**2 = 0.0000 KE= 1.665772257395D+02 PE=-7.228775084601D+02 EE= 2.289019425550D+02 Leave Link 502 at Mon Jun 2 10:27:30 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 40 NOA= 17 NOB= 17 NVA= 23 NVB= 23 **** Warning!!: The smallest alpha delta epsilon is 0.87411025D-01 Leave Link 801 at Mon Jun 2 10:27:30 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 3. Will process 4 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1097. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Mon Jun 2 10:27:31 2008, MaxMem= 1468006400 cpu: 2.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Jun 2 10:27:31 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 3. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1468006374. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Mon Jun 2 10:27:34 2008, MaxMem= 1468006400 cpu: 4.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 1468006371 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 1229176. 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. There are 12 degrees of freedom in the 1st order CPHF. 9 vectors were produced by pass 0. AX will form 9 AO Fock derivatives at one time. 9 vectors were produced by pass 1. 9 vectors were produced by pass 2. 9 vectors were produced by pass 3. 9 vectors were produced by pass 4. 9 vectors were produced by pass 5. 6 vectors were produced by pass 6. 3 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 9.44D-16 Conv= 1.00D-12. Inverted reduced A of dimension 64 with in-core refinement. FullF1: Do perturbations 1 to 12. Isotropic polarizability for W= 0.000000 135.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 10:27:35 2008, MaxMem= 1468006400 cpu: 4.0 (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 -- -19.05150 -10.14330 -3.37417 -2.01366 -2.01124 Alpha occ. eigenvalues -- -2.01077 -0.96246 -0.37996 -0.27024 -0.26954 Alpha occ. eigenvalues -- -0.19776 -0.10136 -0.10098 -0.09877 -0.09876 Alpha occ. eigenvalues -- -0.09518 0.02743 Alpha virt. eigenvalues -- 0.11484 0.12293 0.13407 0.14516 0.15608 Alpha virt. eigenvalues -- 0.26336 0.26695 0.30864 0.35469 0.43183 Alpha virt. eigenvalues -- 0.48255 0.66423 0.73101 0.77155 0.78220 Alpha virt. eigenvalues -- 0.78970 0.80824 0.83667 0.86915 0.88121 Alpha virt. eigenvalues -- 0.97016 1.13193 1.81304 Molecular Orbital Coefficients 13 14 15 16 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0.00000 40 5PZ 0.02215 -0.02292 0.05325 0.06546 -0.09672 36 37 38 39 40 36 4PY 0.79725 37 4PZ 0.00000 0.87480 38 5PX 0.00000 -0.08488 0.10331 39 5PY 0.34488 0.00000 0.00000 0.14957 40 5PZ 0.00000 0.34207 -0.05668 0.00000 0.14926 Full Mulliken population analysis: 1 2 3 4 5 1 1 Ag 1S 1.98560 2 2S 0.00392 0.54712 3 3S 0.00195 0.35523 0.45599 4 4PX 0.00000 0.00000 0.00000 1.99550 5 4PY 0.00000 0.00000 0.00000 0.00000 1.99536 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00238 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00245 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 -0.00017 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.00016 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 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 0.00000 0.00010 0.00060 0.00000 0.00000 24 2S -0.00001 -0.00109 -0.00745 0.00000 0.00000 25 3S 0.00008 -0.02259 -0.04101 -0.00002 0.00000 26 4PX 0.00000 0.00111 0.00059 -0.00001 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PZ -0.00003 0.02275 0.01264 0.00000 0.00000 29 5PX 0.00003 0.00276 0.00224 -0.00003 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 -0.00001 31 5PZ 0.00116 0.02134 0.01432 0.00002 0.00000 32 3 O 1S 0.00000 0.00001 -0.00003 0.00000 0.00000 33 2S 0.00000 -0.00018 0.00039 0.00000 0.00000 34 3S 0.00000 -0.00078 0.00193 0.00000 0.00000 35 4PX 0.00000 0.00039 0.00045 0.00000 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 -0.00266 -0.00483 0.00000 0.00000 38 5PX 0.00000 0.00219 0.00229 0.00000 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ -0.00002 -0.01266 -0.01564 0.00000 0.00000 6 7 8 9 10 6 4PZ 1.99831 7 5PX 0.00000 0.00120 8 5PY 0.00000 0.00000 0.00013 9 5PZ 0.00117 0.00000 0.00000 0.01214 10 6PX 0.00000 0.00014 0.00000 0.00000 0.00091 11 6PY 0.00000 0.00000 -0.00005 0.00000 0.00000 12 6PZ -0.00035 0.00000 0.00000 0.00031 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 0.00000 0.00000 0.00000 -0.00064 -0.00001 24 2S -0.00006 0.00002 0.00000 0.00926 0.00016 25 3S -0.00112 0.00048 0.00000 0.02837 0.00051 26 4PX 0.00002 0.00177 0.00000 -0.00108 0.00081 27 4PY 0.00000 0.00000 0.00008 0.00000 0.00000 28 4PZ -0.00024 0.00010 0.00000 0.00880 -0.00003 29 5PX 0.00006 0.00023 0.00000 -0.00009 0.00120 30 5PY 0.00000 0.00000 0.00014 0.00000 0.00000 31 5PZ 0.00017 -0.00024 0.00000 -0.00172 -0.00008 32 3 O 1S 0.00000 0.00000 0.00000 0.00005 -0.00002 33 2S 0.00000 0.00001 0.00000 -0.00087 0.00023 34 3S 0.00000 -0.00017 0.00000 -0.00145 0.00057 35 4PX 0.00000 -0.00011 0.00000 -0.00075 -0.00001 36 4PY 0.00000 0.00000 0.00001 0.00000 0.00000 37 4PZ 0.00000 0.00036 0.00000 -0.00087 -0.00001 38 5PX 0.00002 -0.00016 0.00000 -0.00106 -0.00012 39 5PY 0.00000 0.00000 0.00002 0.00000 0.00000 40 5PZ -0.00007 0.00058 0.00000 -0.00063 -0.00012 11 12 13 14 15 11 6PY 0.00041 12 6PZ 0.00000 0.06315 13 7D 0 0.00000 0.00000 1.46649 14 7D+1 0.00000 0.00000 0.00000 1.49701 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.48461 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 0.17804 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.18341 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.18397 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 -0.00064 0.00000 0.00000 0.00000 24 2S 0.00000 0.00735 -0.00016 -0.00001 0.00000 25 3S 0.00000 0.04190 0.00002 -0.00022 0.00000 26 4PX 0.00000 -0.00067 0.00016 -0.00007 0.00000 27 4PY 0.00057 0.00000 0.00000 0.00000 0.00015 28 4PZ 0.00000 -0.00034 0.00160 0.00004 0.00000 29 5PX 0.00000 -0.00091 0.00046 0.00135 0.00000 30 5PY 0.00028 0.00000 0.00000 0.00000 0.00200 31 5PZ 0.00000 -0.00007 0.00279 0.00040 0.00000 32 3 O 1S 0.00000 -0.00009 0.00000 0.00000 0.00000 33 2S 0.00000 0.00080 0.00000 0.00000 0.00000 34 3S 0.00000 0.00417 0.00000 -0.00003 0.00000 35 4PX 0.00000 -0.00091 0.00000 0.00000 0.00000 36 4PY 0.00032 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00053 0.00000 0.00000 0.00000 38 5PX 0.00000 -0.00220 0.00010 0.00001 0.00000 39 5PY 0.00080 0.00000 0.00000 0.00000 -0.00009 40 5PZ 0.00000 0.00266 -0.00067 0.00001 0.00000 16 17 18 19 20 16 7D+2 1.49805 17 7D-2 0.00000 1.49790 18 8D 0 0.00000 0.00000 0.12101 19 8D+1 0.00000 0.00000 0.00000 0.12546 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.12696 21 8D+2 0.18630 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.18632 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 0.00002 0.00001 0.00000 24 2S 0.00000 0.00000 -0.00071 -0.00008 0.00000 25 3S 0.00000 0.00000 0.00285 -0.00036 0.00000 26 4PX 0.00000 0.00000 0.00021 0.00036 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00097 28 4PZ 0.00000 0.00000 0.00597 0.00015 0.00000 29 5PX 0.00003 0.00000 0.00078 0.00297 0.00000 30 5PY 0.00000 0.00003 0.00000 0.00000 0.00437 31 5PZ 0.00000 0.00000 0.00301 0.00048 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 0.00001 -0.00001 0.00000 34 3S 0.00000 0.00000 0.00001 -0.00039 0.00000 35 4PX 0.00000 0.00000 0.00005 0.00000 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 -0.00005 37 4PZ 0.00000 0.00000 -0.00071 0.00006 0.00000 38 5PX 0.00000 0.00000 0.00044 0.00007 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 -0.00058 40 5PZ 0.00000 0.00000 -0.00344 0.00040 0.00000 21 22 23 24 25 21 8D+2 0.12905 22 8D-2 0.00000 0.12907 23 2 C 1S 0.00000 0.00000 2.09741 24 2S 0.00000 0.00000 -0.05237 0.52552 25 3S 0.00000 0.00000 -0.04270 0.39520 0.65848 26 4PX 0.00001 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00001 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5PX 0.00006 0.00000 0.00000 0.00000 0.00000 30 5PY 0.00000 0.00005 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 -0.00013 0.00154 33 2S 0.00000 0.00000 -0.00018 0.00008 -0.02059 34 3S 0.00001 0.00000 0.00293 -0.05320 -0.06953 35 4PX 0.00000 0.00000 -0.00273 0.04374 -0.01859 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00000 -0.00131 0.02089 -0.00075 38 5PX 0.00001 0.00000 -0.00078 0.00822 -0.03157 39 5PY 0.00000 0.00004 0.00000 0.00000 0.00000 40 5PZ 0.00002 0.00000 -0.00120 0.01179 0.00522 26 27 28 29 30 26 4PX 0.58150 27 4PY 0.00000 0.27478 28 4PZ 0.00000 0.00000 0.40930 29 5PX 0.02996 0.00000 0.00000 0.03577 30 5PY 0.00000 0.02884 0.00000 0.00000 0.01261 31 5PZ 0.00000 0.00000 0.01541 0.00000 0.00000 32 3 O 1S -0.00355 0.00000 -0.00123 -0.00003 0.00000 33 2S 0.04583 0.00000 0.01576 0.00279 0.00000 34 3S 0.01769 0.00000 0.00484 0.01359 0.00000 35 4PX 0.06312 0.00000 0.08411 0.00103 0.00000 36 4PY 0.00000 0.06991 0.00000 0.00000 0.01513 37 4PZ 0.08162 0.00000 0.00369 -0.00216 0.00000 38 5PX 0.00228 0.00000 0.02865 -0.00124 0.00000 39 5PY 0.00000 0.07402 0.00000 0.00000 0.02162 40 5PZ 0.02321 0.00000 0.01692 -0.00326 0.00000 31 32 33 34 35 31 5PZ 0.02709 32 3 O 1S 0.00016 2.11781 33 2S -0.00155 -0.07015 0.59629 34 3S 0.00338 -0.04513 0.41297 0.52394 35 4PX -0.00371 0.00000 0.00000 0.00000 0.87692 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.01141 0.00000 0.00000 0.00000 0.00000 38 5PX -0.00230 0.00000 0.00000 0.00000 0.13861 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.01066 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.79725 37 4PZ 0.00000 0.87480 38 5PX 0.00000 0.00000 0.10331 39 5PY 0.17451 0.00000 0.00000 0.14957 40 5PZ 0.00000 0.17309 0.00000 0.00000 0.14926 Gross orbital populations: 1 1 1 Ag 1S 1.99271 2 2S 0.91696 3 3S 0.77965 4 4PX 1.99766 5 4PY 1.99764 6 4PZ 1.99790 7 5PX 0.00658 8 5PY 0.00279 9 5PZ 0.05094 10 6PX 0.00395 11 6PY 0.00218 12 6PZ 0.11468 13 7D 0 1.64882 14 7D+1 1.68191 15 7D-1 1.67063 16 7D+2 1.68438 17 7D-2 1.68425 18 8D 0 0.30754 19 8D+1 0.31253 20 8D-1 0.31565 21 8D+2 0.31546 22 8D-2 0.31549 23 2 C 1S 1.99849 24 2S 0.90696 25 3S 0.88562 26 4PX 0.84485 27 4PY 0.44931 28 4PZ 0.62885 29 5PX 0.08759 30 5PY 0.08506 31 5PZ 0.10214 32 3 O 1S 1.99921 33 2S 0.98162 34 3S 0.81535 35 4PX 1.18162 36 4PY 1.05709 37 4PZ 1.15315 38 5PX 0.24677 39 5PY 0.41992 40 5PZ 0.35611 Condensed to atoms (all electrons): 1 2 3 1 Ag 19.701181 0.131488 -0.032392 2 C 0.131488 5.371121 0.486267 3 O -0.032392 0.486267 7.756972 Mulliken atomic charges: 1 1 Ag -0.800276 2 C 0.011124 3 O -0.210848 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.800276 2 C 0.011124 3 O -0.210848 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 Ag -0.807804 2 C 0.502341 3 O -0.694537 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.807804 2 C 0.502341 3 O -0.694537 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 477.2448 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8891 Y= 0.0000 Z= -0.0883 Tot= 0.8934 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6481 YY= -37.6755 ZZ= -52.4591 XY= 0.0000 XZ= -1.5158 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9461 YY= 5.9187 ZZ= -8.8649 XY= 0.0000 XZ= -1.5158 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.5026 YYY= 0.0000 ZZZ= -75.4178 XYY= -5.4407 XXY= 0.0000 XXZ= -21.5777 XZZ= -13.7887 YZZ= 0.0000 YYZ= -13.5637 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -103.5048 YYYY= -73.6484 ZZZZ= -699.9213 XXXY= 0.0000 XXXZ= -31.4881 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -56.3534 ZZZY= 0.0000 XXYY= -29.2212 XXZZ= -135.3732 YYZZ= -108.4995 XXYZ= 0.0000 YYXZ= -9.2400 ZZXY= 0.0000 N-N= 6.830805262475D+01 E-N=-7.228775089606D+02 KE= 1.665772257395D+02 Orbital energies and kinetic energies (alpha): 1 2 13 O -0.10098 3.33466 14 O -0.09877 3.34156 15 O -0.09876 3.34155 16 O -0.09518 3.24673 17 O 0.02743 0.61634 18 V 0.11484 1.07135 19 V 0.12293 1.34294 20 V 0.13407 0.14340 21 V 0.14516 0.80468 22 V 0.15608 0.34753 Total kinetic energy from orbitals= 1.665772257395D+02 Exact polarizability: 114.172 0.000 115.521 4.951 0.000 176.176 Approx polarizability: 157.499 0.000 150.109 10.760 0.000 374.512 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:27:36 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1241. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Mon Jun 2 10:27:38 2008, MaxMem= 1468006400 cpu: 3.7 (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 10:27:38 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral second 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 10:27:44 2008, MaxMem= 1468006400 cpu: 11.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.49782614D-01-1.12086254D-11-3.47552367D-02 Polarizability= 1.14171950D+02 7.97561940D-08 1.15520777D+02 4.95075067D+00 5.66904768D-07 1.76176444D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000028821 0.000000000 -0.000002977 2 6 -0.000009889 0.000000000 -0.000006131 3 8 -0.000018931 0.000000000 0.000009108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028821 RMS 0.000012544 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.318158D-02 2 0.000000D+00 -0.679993D-03 3 0.807773D-04 0.000000D+00 0.593631D-02 4 -0.736647D-02 0.000000D+00 0.162450D-01 0.611974D+00 5 0.000000D+00 0.680501D-03 0.000000D+00 0.000000D+00 -0.640332D-03 6 0.534295D-02 0.000000D+00 0.730471D-02 0.333742D+00 0.000000D+00 7 0.418489D-02 0.000000D+00 -0.163258D-01 -0.604607D+00 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.401691D-04 9 -0.542373D-02 0.000000D+00 -0.132410D-01 -0.349987D+00 0.000000D+00 6 7 8 9 6 0.210554D+00 7 -0.339085D+00 0.600422D+00 8 0.000000D+00 0.000000D+00 0.406771D-04 9 -0.217859D+00 0.355411D+00 0.000000D+00 0.231100D+00 Force constants in internal coordinates: 1 2 3 1 0.568308D-02 2 0.210553D-01 0.816289D+00 3 0.446989D-02 0.454049D-02 0.784677D-01 Leave Link 716 at Mon Jun 2 10:27:44 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will not be used. Leave Link 106 at Mon Jun 2 10:27:45 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 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 17 alpha electrons 17 beta electrons nuclear repulsion energy 68.3080526248 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= 4 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 10:27:45 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= 1097. 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= 4 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 10:27:45 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 68.3328593433 hartrees. Leave Link 303 at Mon Jun 2 10:27:46 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 10:27:46 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= -259.090948534150 DIIS: error= 9.40D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.090948534150 IErMin= 1 ErrMin= 9.40D-04 ErrMax= 9.40D-04 EMaxC= 1.00D-01 BMatC= 2.80D-05 BMatP= 2.80D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.40D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.58D-04 MaxDP=1.22D-02 OVMax= 3.06D-02 Cycle 2 Pass 1 IDiag 1: E= -259.091034356459 Delta-E= -0.000085822310 Rises=F Damp=F DIIS: error= 1.46D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.091034356459 IErMin= 1 ErrMin= 9.40D-04 ErrMax= 1.46D-03 EMaxC= 1.00D-01 BMatC= 8.11D-05 BMatP= 2.80D-05 IDIUse=3 WtCom= 2.07D-01 WtEn= 7.93D-01 Coeff-Com: 0.655D+00 0.345D+00 Coeff-En: 0.280D+00 0.720D+00 Coeff: 0.358D+00 0.642D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.63D-04 MaxDP=4.97D-03 DE=-8.58D-05 OVMax= 8.76D-03 Cycle 3 Pass 1 IDiag 1: E= -259.091036075633 Delta-E= -0.000001719174 Rises=F Damp=F DIIS: error= 2.00D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -259.091036075633 IErMin= 1 ErrMin= 9.40D-04 ErrMax= 2.00D-03 EMaxC= 1.00D-01 BMatC= 1.40D-04 BMatP= 2.80D-05 IDIUse=3 WtCom= 1.83D-01 WtEn= 8.17D-01 Coeff-Com: 0.298D+00 0.441D+00 0.261D+00 Coeff-En: 0.000D+00 0.497D+00 0.503D+00 Coeff: 0.544D-01 0.487D+00 0.459D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.47D-04 MaxDP=3.98D-03 DE=-1.72D-06 OVMax= 4.79D-03 Cycle 4 Pass 1 IDiag 1: E= -259.091137468400 Delta-E= -0.000101392767 Rises=F Damp=F DIIS: error= 6.15D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.091137468400 IErMin= 4 ErrMin= 6.15D-04 ErrMax= 6.15D-04 EMaxC= 1.00D-01 BMatC= 1.59D-05 BMatP= 2.80D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.15D-03 Coeff-Com: -0.246D-02 0.163D+00 0.290D+00 0.549D+00 Coeff-En: 0.000D+00 0.000D+00 0.145D+00 0.855D+00 Coeff: -0.244D-02 0.162D+00 0.289D+00 0.551D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.08D-04 MaxDP=1.17D-03 DE=-1.01D-04 OVMax= 3.02D-03 Cycle 5 Pass 1 IDiag 1: E= -259.091151227384 Delta-E= -0.000013758984 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.091151227384 IErMin= 5 ErrMin= 1.13D-04 ErrMax= 1.13D-04 EMaxC= 1.00D-01 BMatC= 5.10D-07 BMatP= 1.59D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 Coeff-Com: -0.315D-01 0.628D-01 0.177D+00 0.409D+00 0.384D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.315D-01 0.627D-01 0.176D+00 0.408D+00 0.384D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.74D-05 MaxDP=2.65D-04 DE=-1.38D-05 OVMax= 1.19D-03 Cycle 6 Pass 1 IDiag 1: E= -259.091152345307 Delta-E= -0.000001117924 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.091152345307 IErMin= 6 ErrMin= 1.19D-05 ErrMax= 1.19D-05 EMaxC= 1.00D-01 BMatC= 7.25D-09 BMatP= 5.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.914D-02-0.179D-02 0.196D-01 0.700D-01 0.127D+00 0.794D+00 Coeff: -0.914D-02-0.179D-02 0.196D-01 0.700D-01 0.127D+00 0.794D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.96D-06 MaxDP=9.10D-05 DE=-1.12D-06 OVMax= 1.46D-04 Cycle 7 Pass 1 IDiag 1: E= -259.091152361793 Delta-E= -0.000000016485 Rises=F Damp=F DIIS: error= 7.81D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.091152361793 IErMin= 7 ErrMin= 7.81D-06 ErrMax= 7.81D-06 EMaxC= 1.00D-01 BMatC= 1.60D-09 BMatP= 7.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-02-0.870D-02-0.978D-02-0.752D-02 0.269D-01 0.429D+00 Coeff-Com: 0.572D+00 Coeff: -0.143D-02-0.870D-02-0.978D-02-0.752D-02 0.269D-01 0.429D+00 Coeff: 0.572D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.92D-06 MaxDP=2.10D-05 DE=-1.65D-08 OVMax= 3.78D-05 Cycle 8 Pass 1 IDiag 1: E= -259.091152363730 Delta-E= -0.000000001937 Rises=F Damp=F DIIS: error= 9.45D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.091152363730 IErMin= 8 ErrMin= 9.45D-07 ErrMax= 9.45D-07 EMaxC= 1.00D-01 BMatC= 3.33D-11 BMatP= 1.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-05-0.205D-02-0.282D-02-0.398D-02-0.165D-02 0.734D-01 Coeff-Com: 0.155D+00 0.782D+00 Coeff: -0.205D-05-0.205D-02-0.282D-02-0.398D-02-0.165D-02 0.734D-01 Coeff: 0.155D+00 0.782D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.94D-07 MaxDP=4.08D-06 DE=-1.94D-09 OVMax= 1.54D-05 Cycle 9 Pass 1 IDiag 1: E= -259.091152363828 Delta-E= -0.000000000099 Rises=F Damp=F DIIS: error= 3.92D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.091152363828 IErMin= 9 ErrMin= 3.92D-07 ErrMax= 3.92D-07 EMaxC= 1.00D-01 BMatC= 4.78D-12 BMatP= 3.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.604D-04 0.272D-04 0.205D-04-0.389D-03 0.390D-03-0.878D-02 Coeff-Com: -0.638D-02 0.137D+00 0.878D+00 Coeff: 0.604D-04 0.272D-04 0.205D-04-0.389D-03 0.390D-03-0.878D-02 Coeff: -0.638D-02 0.137D+00 0.878D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=9.18D-07 DE=-9.88D-11 OVMax= 3.41D-06 Cycle 10 Pass 1 IDiag 1: E= -259.091152363839 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 9.62D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.091152363839 IErMin=10 ErrMin= 9.62D-09 ErrMax= 9.62D-09 EMaxC= 1.00D-01 BMatC= 7.02D-15 BMatP= 4.78D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.311D-05 0.153D-04 0.305D-04 0.771D-04-0.145D-04-0.500D-03 Coeff-Com: -0.191D-02-0.722D-02-0.169D-01 0.103D+01 Coeff: -0.311D-05 0.153D-04 0.305D-04 0.771D-04-0.145D-04-0.500D-03 Coeff: -0.191D-02-0.722D-02-0.169D-01 0.103D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.40D-09 MaxDP=5.02D-08 DE=-1.08D-11 OVMax= 1.19D-07 SCF Done: E(RB+HF-LYP) = -259.091152364 A.U. after 10 cycles Convg = 0.5395D-08 -V/T = 2.5554 S**2 = 0.0000 KE= 1.665784276224D+02 PE=-7.229043271136D+02 EE= 2.289018877840D+02 Leave Link 502 at Mon Jun 2 10:27:48 2008, MaxMem= 1468006400 cpu: 4.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 40 NOA= 17 NOB= 17 NVA= 23 NVB= 23 **** Warning!!: The smallest alpha delta epsilon is 0.87580980D-01 Leave Link 801 at Mon Jun 2 10:27:48 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 3. Will process 4 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1097. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Mon Jun 2 10:27:49 2008, MaxMem= 1468006400 cpu: 1.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 3. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Jun 2 10:27:49 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 3. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1468006374. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Mon Jun 2 10:27:51 2008, MaxMem= 1468006400 cpu: 4.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1468006374 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 1229113. 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. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 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. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 4.90D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.113833D+03 2 0.000000D+00 0.115369D+03 3 0.261696D+01 0.000000D+00 0.175772D+03 Isotropic polarizability for W= 0.000000 134.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 10:27:52 2008, MaxMem= 1468006400 cpu: 2.9 (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 -- -19.05240 -10.14453 -3.37469 -2.01418 -2.01176 Alpha occ. eigenvalues -- -2.01127 -0.96356 -0.38159 -0.27141 -0.27078 Alpha occ. eigenvalues -- -0.19816 -0.10189 -0.10151 -0.09928 -0.09926 Alpha occ. eigenvalues -- -0.09567 0.02687 Alpha virt. eigenvalues -- 0.11445 0.12272 0.13347 0.14465 0.15594 Alpha virt. eigenvalues -- 0.26338 0.26660 0.30803 0.35439 0.43214 Alpha virt. eigenvalues -- 0.48251 0.66400 0.72884 0.77105 0.78169 Alpha virt. eigenvalues -- 0.78924 0.80745 0.83575 0.86808 0.87994 Alpha virt. eigenvalues -- 0.96902 1.13167 1.81173 Condensed to atoms (all electrons): 1 2 3 1 Ag 19.704295 0.131813 -0.033311 2 C 0.131813 5.363246 0.485906 3 O -0.033311 0.485906 7.763643 Mulliken atomic charges: 1 1 Ag -0.802797 2 C 0.019035 3 O -0.216238 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.802797 2 C 0.019035 3 O -0.216238 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 Ag -0.805819 2 C 0.477583 3 O -0.671764 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.805819 2 C 0.477583 3 O -0.671764 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 477.3824 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4371 Y= 0.0000 Z= -0.1064 Tot= 1.4410 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8467 YY= -37.7047 ZZ= -52.4162 XY= 0.0000 XZ= -1.2026 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8091 YY= 5.9512 ZZ= -8.7603 XY= 0.0000 XZ= -1.2026 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.5727 YYY= 0.0000 ZZZ= -75.6473 XYY= -6.4591 XXY= 0.0000 XXZ= -21.6036 XZZ= -15.3466 YZZ= 0.0000 YYZ= -13.6072 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.0546 YYYY= -73.9540 ZZZZ= -699.5613 XXXY= 0.0000 XXXZ= -28.5846 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -54.3506 ZZZY= 0.0000 XXYY= -29.6987 XXZZ= -135.8598 YYZZ= -108.4301 XXYZ= 0.0000 YYXZ= -8.2685 ZZXY= 0.0000 N-N= 6.833285934331D+01 E-N=-7.229043271798D+02 KE= 1.665784276224D+02 Exact polarizability: 113.833 0.000 115.369 2.617 0.000 175.772 Approx polarizability: 157.228 0.000 149.958 4.611 0.000 372.738 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:27:53 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-5.65388623D-01 2.33177374D-12-4.18719091D-02 Polarizability= 1.13832506D+02 6.36598267D-09 1.15368520D+02 2.61695713D+00-6.63706924D-11 1.75772423D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.001476578 0.000000000 0.000095612 2 6 -0.000092333 0.000000000 -0.000859348 3 8 0.000505480 0.000000000 0.000763736 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476578 RMS 0.000647665 Leave Link 716 at Mon Jun 2 10:27:53 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Leave Link 106 at Mon Jun 2 10:27:54 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 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 17 alpha electrons 17 beta electrons nuclear repulsion energy 68.3080526248 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= 4 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 10:27:54 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= 1097. 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= 4 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 10:27:55 2008, MaxMem= 1468006400 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 68.2832459062 hartrees. Leave Link 303 at Mon Jun 2 10:27:55 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 10:27:55 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= -259.089626547456 DIIS: error= 9.40D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.089626547456 IErMin= 1 ErrMin= 9.40D-04 ErrMax= 9.40D-04 EMaxC= 1.00D-01 BMatC= 2.80D-05 BMatP= 2.80D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.40D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=8.55D-04 MaxDP=1.23D-02 OVMax= 3.07D-02 Cycle 2 Pass 1 IDiag 1: E= -259.089710600733 Delta-E= -0.000084053277 Rises=F Damp=F DIIS: error= 1.50D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.089710600733 IErMin= 1 ErrMin= 9.40D-04 ErrMax= 1.50D-03 EMaxC= 1.00D-01 BMatC= 8.42D-05 BMatP= 2.80D-05 IDIUse=3 WtCom= 2.05D-01 WtEn= 7.95D-01 Coeff-Com: 0.661D+00 0.339D+00 Coeff-En: 0.287D+00 0.713D+00 Coeff: 0.364D+00 0.636D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=4.65D-04 MaxDP=4.97D-03 DE=-8.41D-05 OVMax= 8.81D-03 Cycle 3 Pass 1 IDiag 1: E= -259.089711019472 Delta-E= -0.000000418738 Rises=F Damp=F DIIS: error= 2.02D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -259.089711019472 IErMin= 1 ErrMin= 9.40D-04 ErrMax= 2.02D-03 EMaxC= 1.00D-01 BMatC= 1.45D-04 BMatP= 2.80D-05 IDIUse=3 WtCom= 1.82D-01 WtEn= 8.18D-01 Coeff-Com: 0.299D+00 0.439D+00 0.262D+00 Coeff-En: 0.000D+00 0.499D+00 0.501D+00 Coeff: 0.545D-01 0.488D+00 0.457D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.55D-04 MaxDP=4.05D-03 DE=-4.19D-07 OVMax= 4.79D-03 Cycle 4 Pass 1 IDiag 1: E= -259.089815607866 Delta-E= -0.000104588394 Rises=F Damp=F DIIS: error= 6.02D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.089815607866 IErMin= 4 ErrMin= 6.02D-04 ErrMax= 6.02D-04 EMaxC= 1.00D-01 BMatC= 1.56D-05 BMatP= 2.80D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.02D-03 Coeff-Com: -0.513D-02 0.158D+00 0.287D+00 0.560D+00 Coeff-En: 0.000D+00 0.000D+00 0.143D+00 0.857D+00 Coeff: -0.510D-02 0.157D+00 0.286D+00 0.562D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.08D-04 MaxDP=1.14D-03 DE=-1.05D-04 OVMax= 3.04D-03 Cycle 5 Pass 1 IDiag 1: E= -259.089829551473 Delta-E= -0.000013943607 Rises=F Damp=F DIIS: error= 9.86D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.089829551473 IErMin= 5 ErrMin= 9.86D-05 ErrMax= 9.86D-05 EMaxC= 1.00D-01 BMatC= 4.61D-07 BMatP= 1.56D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-01 0.617D-01 0.174D+00 0.410D+00 0.386D+00 Coeff: -0.315D-01 0.617D-01 0.174D+00 0.410D+00 0.386D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=3.54D-05 MaxDP=2.45D-04 DE=-1.39D-05 OVMax= 1.10D-03 Cycle 6 Pass 1 IDiag 1: E= -259.089830511392 Delta-E= -0.000000959919 Rises=F Damp=F DIIS: error= 8.56D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.089830511392 IErMin= 6 ErrMin= 8.56D-06 ErrMax= 8.56D-06 EMaxC= 1.00D-01 BMatC= 5.13D-09 BMatP= 4.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.408D-02-0.145D-01-0.117D-01-0.138D-02 0.881D-01 0.944D+00 Coeff: -0.408D-02-0.145D-01-0.117D-01-0.138D-02 0.881D-01 0.944D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=8.59D-06 MaxDP=1.09D-04 DE=-9.60D-07 OVMax= 2.02D-04 Cycle 7 Pass 1 IDiag 1: E= -259.089830530120 Delta-E= -0.000000018728 Rises=F Damp=F DIIS: error= 2.69D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.089830530120 IErMin= 7 ErrMin= 2.69D-06 ErrMax= 2.69D-06 EMaxC= 1.00D-01 BMatC= 2.72D-10 BMatP= 5.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-02-0.700D-02-0.740D-02-0.673D-02 0.243D-01 0.389D+00 Coeff-Com: 0.609D+00 Coeff: -0.107D-02-0.700D-02-0.740D-02-0.673D-02 0.243D-01 0.389D+00 Coeff: 0.609D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=1.28D-05 DE=-1.87D-08 OVMax= 3.72D-05 Cycle 8 Pass 1 IDiag 1: E= -259.089830530824 Delta-E= -0.000000000704 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.089830530824 IErMin= 8 ErrMin= 1.02D-06 ErrMax= 1.02D-06 EMaxC= 1.00D-01 BMatC= 4.97D-11 BMatP= 2.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.367D-04-0.185D-02-0.254D-02-0.417D-02 0.151D-02 0.710D-01 Coeff-Com: 0.310D+00 0.626D+00 Coeff: 0.367D-04-0.185D-02-0.254D-02-0.417D-02 0.151D-02 0.710D-01 Coeff: 0.310D+00 0.626D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.52D-07 MaxDP=1.74D-06 DE=-7.04D-10 OVMax= 4.83D-06 Cycle 9 Pass 1 IDiag 1: E= -259.089830530892 Delta-E= -0.000000000068 Rises=F Damp=F DIIS: error= 2.74D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.089830530892 IErMin= 9 ErrMin= 2.74D-07 ErrMax= 2.74D-07 EMaxC= 1.00D-01 BMatC= 3.00D-12 BMatP= 4.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.658D-04 0.211D-04-0.243D-04-0.430D-03 0.286D-03-0.106D-01 Coeff-Com: 0.354D-01 0.113D+00 0.862D+00 Coeff: 0.658D-04 0.211D-04-0.243D-04-0.430D-03 0.286D-03-0.106D-01 Coeff: 0.354D-01 0.113D+00 0.862D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=9.49D-08 MaxDP=7.32D-07 DE=-6.75D-11 OVMax= 2.62D-06 Cycle 10 Pass 1 IDiag 1: E= -259.089830530898 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 2.09D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.089830530898 IErMin=10 ErrMin= 2.09D-08 ErrMax= 2.09D-08 EMaxC= 1.00D-01 BMatC= 1.42D-14 BMatP= 3.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.292D-05 0.189D-04 0.354D-04 0.932D-04-0.606D-04-0.787D-03 Coeff-Com: -0.553D-02-0.116D-01 0.100D-02 0.102D+01 Coeff: -0.292D-05 0.189D-04 0.354D-04 0.932D-04-0.606D-04-0.787D-03 Coeff: -0.553D-02-0.116D-01 0.100D-02 0.102D+01 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=1.31D-07 DE=-6.59D-12 OVMax= 3.17D-07 Cycle 11 Pass 1 IDiag 1: E= -259.089830530899 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.38D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -259.089830530899 IErMin=11 ErrMin= 6.38D-09 ErrMax= 6.38D-09 EMaxC= 1.00D-01 BMatC= 1.61D-15 BMatP= 1.42D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-05 0.538D-06 0.238D-05 0.880D-05 0.283D-04 0.817D-04 Coeff-Com: -0.108D-02-0.356D-02-0.144D-01 0.630D-01 0.956D+00 Coeff: -0.110D-05 0.538D-06 0.238D-05 0.880D-05 0.283D-04 0.817D-04 Coeff: -0.108D-02-0.356D-02-0.144D-01 0.630D-01 0.956D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.10D-09 MaxDP=1.82D-08 DE=-1.71D-13 OVMax= 5.55D-08 SCF Done: E(RB+HF-LYP) = -259.089830531 A.U. after 11 cycles Convg = 0.2096D-08 -V/T = 2.5554 S**2 = 0.0000 KE= 1.665764080913D+02 PE=-7.228408065009D+02 EE= 2.288913219725D+02 Leave Link 502 at Mon Jun 2 10:27:57 2008, MaxMem= 1468006400 cpu: 4.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 40 NOA= 17 NOB= 17 NVA= 23 NVB= 23 **** Warning!!: The smallest alpha delta epsilon is 0.87346673D-01 Leave Link 801 at Mon Jun 2 10:27:58 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 3. Will process 4 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1097. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Mon Jun 2 10:27:59 2008, MaxMem= 1468006400 cpu: 1.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 3. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Jun 2 10:27:59 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 3. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1468006374. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Mon Jun 2 10:28:01 2008, MaxMem= 1468006400 cpu: 5.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1468006374 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 1229113. 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. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 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. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 7.20D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.114190D+03 2 0.000000D+00 0.115548D+03 3 0.730938D+01 0.000000D+00 0.176367D+03 Isotropic polarizability for W= 0.000000 135.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 10:28:02 2008, MaxMem= 1468006400 cpu: 2.9 (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 -- -19.05098 -10.14242 -3.37400 -2.01348 -2.01106 Alpha occ. eigenvalues -- -2.01059 -0.96172 -0.37864 -0.26941 -0.26862 Alpha occ. eigenvalues -- -0.19768 -0.10117 -0.10079 -0.09859 -0.09858 Alpha occ. eigenvalues -- -0.09501 0.02767 Alpha virt. eigenvalues -- 0.11502 0.12250 0.13502 0.14553 0.15615 Alpha virt. eigenvalues -- 0.26319 0.26714 0.30915 0.35481 0.43138 Alpha virt. eigenvalues -- 0.48237 0.66427 0.73294 0.77180 0.78247 Alpha virt. eigenvalues -- 0.78993 0.80876 0.83728 0.87000 0.88224 Alpha virt. eigenvalues -- 0.97105 1.13194 1.81407 Condensed to atoms (all electrons): 1 2 3 1 Ag 19.700818 0.129836 -0.031405 2 C 0.129836 5.378931 0.486884 3 O -0.031405 0.486884 7.749621 Mulliken atomic charges: 1 1 Ag -0.799249 2 C 0.004349 3 O -0.205100 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.799249 2 C 0.004349 3 O -0.205100 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 Ag -0.811237 2 C 0.528207 3 O -0.716970 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.811237 2 C 0.528207 3 O -0.716970 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 477.1960 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3404 Y= 0.0000 Z= -0.0588 Tot= 0.3455 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5616 YY= -37.6804 ZZ= -52.4749 XY= 0.0000 XZ= -1.8378 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0107 YY= 5.8919 ZZ= -8.9026 XY= 0.0000 XZ= -1.8378 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.4484 YYY= 0.0000 ZZZ= -75.0533 XYY= -4.4237 XXY= 0.0000 XXZ= -21.4977 XZZ= -12.2270 YZZ= 0.0000 YYZ= -13.5099 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -102.6688 YYYY= -73.6996 ZZZZ= -699.9414 XXXY= 0.0000 XXXZ= -34.4540 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -58.4305 ZZZY= 0.0000 XXYY= -29.0892 XXZZ= -135.1387 YYZZ= -108.6255 XXYZ= 0.0000 YYXZ= -10.2355 ZZXY= 0.0000 N-N= 6.828324590619D+01 E-N=-7.228408067870D+02 KE= 1.665764080913D+02 Exact polarizability: 114.190 0.000 115.548 7.309 0.000 176.367 Approx polarizability: 157.559 0.000 150.068 16.990 0.000 375.338 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:28:03 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-1.33930618D-01 1.35212261D-12-2.31522644D-02 Polarizability= 1.14189847D+02 5.16418331D-09 1.15548137D+02 7.30938207D+00 2.98990191D-09 1.76367117D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.001427477 0.000000000 -0.000128083 2 6 0.000236487 0.000000000 0.000958367 3 8 -0.000698736 0.000000000 -0.000830283 ------------------------------------------------------------------- Cartesian Forces: Max 0.001427477 RMS 0.000683625 Leave Link 716 at Mon Jun 2 10:28:03 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Leave Link 106 at Mon Jun 2 10:28:03 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 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 17 alpha electrons 17 beta electrons nuclear repulsion energy 68.3080526248 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= 4 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 10:28:03 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= 1097. 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= 4 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 10:28:04 2008, MaxMem= 1468006400 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 68.3080526248 hartrees. Leave Link 303 at Mon Jun 2 10:28:04 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 10:28:05 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= -259.090287540803 DIIS: error= 1.17D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.090287540803 IErMin= 1 ErrMin= 1.17D-03 ErrMax= 1.17D-03 EMaxC= 1.00D-01 BMatC= 2.23D-05 BMatP= 2.23D-05 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.087 Goal= None Shift= 0.000 GapD= 0.087 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=8.46D-04 MaxDP=1.27D-02 OVMax= 3.13D-02 Cycle 2 Pass 1 IDiag 1: E= -259.090389249845 Delta-E= -0.000101709042 Rises=F Damp=T DIIS: error= 3.42D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.090389249845 IErMin= 2 ErrMin= 3.42D-04 ErrMax= 3.42D-04 EMaxC= 1.00D-01 BMatC= 2.25D-06 BMatP= 2.23D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.42D-03 Coeff-Com: -0.670D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.668D-01 0.107D+01 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=3.97D-04 MaxDP=6.78D-03 DE=-1.02D-04 OVMax= 4.37D-03 Cycle 3 Pass 1 IDiag 1: E= -259.090491521363 Delta-E= -0.000102271518 Rises=F Damp=F DIIS: error= 1.51D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -259.090491521363 IErMin= 3 ErrMin= 1.51D-04 ErrMax= 1.51D-04 EMaxC= 1.00D-01 BMatC= 2.98D-07 BMatP= 2.25D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 Coeff-Com: 0.105D+00-0.304D+00 0.120D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.105D+00-0.303D+00 0.120D+01 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.15D-04 MaxDP=1.62D-03 DE=-1.02D-04 OVMax= 2.40D-03 Cycle 4 Pass 1 IDiag 1: E= -259.090493138028 Delta-E= -0.000001616665 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.090493138028 IErMin= 4 ErrMin= 1.01D-04 ErrMax= 1.01D-04 EMaxC= 1.00D-01 BMatC= 3.62D-07 BMatP= 2.98D-07 IDIUse=3 WtCom= 4.99D-01 WtEn= 5.01D-01 Coeff-Com: 0.792D-01-0.263D+00 0.810D+00 0.375D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.395D-01-0.131D+00 0.404D+00 0.688D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=6.06D-05 MaxDP=4.81D-04 DE=-1.62D-06 OVMax= 1.92D-03 Cycle 5 Pass 1 IDiag 1: E= -259.090492740192 Delta-E= 0.000000397836 Rises=F Damp=F DIIS: error= 1.29D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -259.090493138028 IErMin= 4 ErrMin= 1.01D-04 ErrMax= 1.29D-04 EMaxC= 1.00D-01 BMatC= 6.86D-07 BMatP= 2.98D-07 IDIUse=3 WtCom= 4.68D-01 WtEn= 5.32D-01 Coeff-Com: 0.254D-01-0.915D-01 0.201D+00 0.534D+00 0.332D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.579D+00 0.421D+00 Coeff: 0.119D-01-0.428D-01 0.939D-01 0.558D+00 0.379D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=3.13D-05 MaxDP=2.61D-04 DE= 3.98D-07 OVMax= 9.65D-04 Cycle 6 Pass 1 IDiag 1: E= -259.090493867548 Delta-E= -0.000001127356 Rises=F Damp=F DIIS: error= 2.01D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.090493867548 IErMin= 6 ErrMin= 2.01D-05 ErrMax= 2.01D-05 EMaxC= 1.00D-01 BMatC= 2.00D-08 BMatP= 2.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.760D-03-0.774D-02-0.392D-01 0.347D+00 0.270D+00 0.430D+00 Coeff: 0.760D-03-0.774D-02-0.392D-01 0.347D+00 0.270D+00 0.430D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=5.46D-06 MaxDP=4.77D-05 DE=-1.13D-06 OVMax= 1.52D-04 Cycle 7 Pass 1 IDiag 1: E= -259.090493890672 Delta-E= -0.000000023124 Rises=F Damp=F DIIS: error= 4.93D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.090493890672 IErMin= 7 ErrMin= 4.93D-06 ErrMax= 4.93D-06 EMaxC= 1.00D-01 BMatC= 1.70D-09 BMatP= 2.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-02 0.363D-02-0.498D-01 0.191D+00 0.158D+00 0.295D+00 Coeff-Com: 0.403D+00 Coeff: -0.182D-02 0.363D-02-0.498D-01 0.191D+00 0.158D+00 0.295D+00 Coeff: 0.403D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.38D-06 MaxDP=1.07D-05 DE=-2.31D-08 OVMax= 3.38D-05 Cycle 8 Pass 1 IDiag 1: E= -259.090493893043 Delta-E= -0.000000002371 Rises=F Damp=F DIIS: error= 9.23D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.090493893043 IErMin= 8 ErrMin= 9.23D-07 ErrMax= 9.23D-07 EMaxC= 1.00D-01 BMatC= 3.01D-11 BMatP= 1.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.477D-03 0.228D-02-0.106D-01-0.230D-02 0.302D-02 0.149D-01 Coeff-Com: 0.830D-01 0.910D+00 Coeff: -0.477D-03 0.228D-02-0.106D-01-0.230D-02 0.302D-02 0.149D-01 Coeff: 0.830D-01 0.910D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=8.17D-07 MaxDP=8.19D-06 DE=-2.37D-09 OVMax= 2.37D-05 Cycle 9 Pass 1 IDiag 1: E= -259.090493893248 Delta-E= -0.000000000205 Rises=F Damp=F DIIS: error= 2.76D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.090493893248 IErMin= 9 ErrMin= 2.76D-07 ErrMax= 2.76D-07 EMaxC= 1.00D-01 BMatC= 1.21D-12 BMatP= 3.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-03-0.326D-03 0.379D-02-0.116D-01-0.108D-01-0.216D-01 Coeff-Com: -0.362D-01-0.553D-01 0.113D+01 Coeff: 0.180D-03-0.326D-03 0.379D-02-0.116D-01-0.108D-01-0.216D-01 Coeff: -0.362D-01-0.553D-01 0.113D+01 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=3.30D-07 MaxDP=3.70D-06 DE=-2.05D-10 OVMax= 1.07D-05 Cycle 10 Pass 1 IDiag 1: E= -259.090493893269 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 4.15D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.090493893269 IErMin=10 ErrMin= 4.15D-08 ErrMax= 4.15D-08 EMaxC= 1.00D-01 BMatC= 7.25D-14 BMatP= 1.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-04-0.187D-04 0.541D-04 0.763D-03 0.742D-03 0.109D-02 Coeff-Com: -0.223D-02-0.458D-01-0.161D-01 0.106D+01 Coeff: -0.106D-04-0.187D-04 0.541D-04 0.763D-03 0.742D-03 0.109D-02 Coeff: -0.223D-02-0.458D-01-0.161D-01 0.106D+01 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=5.11D-08 MaxDP=5.70D-07 DE=-2.09D-11 OVMax= 1.65D-06 Cycle 11 Pass 1 IDiag 1: E= -259.090493893269 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.12D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -259.090493893269 IErMin=11 ErrMin= 1.12D-08 ErrMax= 1.12D-08 EMaxC= 1.00D-01 BMatC= 3.42D-15 BMatP= 7.25D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.589D-05 0.536D-05-0.604D-04 0.331D-03 0.262D-03 0.514D-03 Coeff-Com: 0.417D-03-0.842D-02-0.214D-01 0.193D+00 0.836D+00 Coeff: -0.589D-05 0.536D-05-0.604D-04 0.331D-03 0.262D-03 0.514D-03 Coeff: 0.417D-03-0.842D-02-0.214D-01 0.193D+00 0.836D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=5.12D-09 MaxDP=3.42D-08 DE=-1.71D-13 OVMax= 1.57D-07 SCF Done: E(RB+HF-LYP) = -259.090493893 A.U. after 11 cycles Convg = 0.5122D-08 -V/T = 2.5554 S**2 = 0.0000 KE= 1.665774512387D+02 PE=-7.228722387560D+02 EE= 2.288962409993D+02 Leave Link 502 at Mon Jun 2 10:28:06 2008, MaxMem= 1468006400 cpu: 4.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 40 NOA= 17 NOB= 17 NVA= 23 NVB= 23 **** Warning!!: The smallest alpha delta epsilon is 0.87373876D-01 Leave Link 801 at Mon Jun 2 10:28:06 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 3. Will process 4 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1097. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Mon Jun 2 10:28:07 2008, MaxMem= 1468006400 cpu: 2.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 3. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Jun 2 10:28:08 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 3. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1468006374. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Mon Jun 2 10:28:09 2008, MaxMem= 1468006400 cpu: 4.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1468006374 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 1229113. 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. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 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. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 5.79D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.114111D+03 2 -0.694203D-01 0.115272D+03 3 0.495364D+01 -0.198576D+01 0.176044D+03 Isotropic polarizability for W= 0.000000 135.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 10:28:11 2008, MaxMem= 1468006400 cpu: 2.9 (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 -- -19.05170 -10.14348 -3.37436 -2.01384 -2.01142 Alpha occ. eigenvalues -- -2.01095 -0.96264 -0.38012 -0.27042 -0.26970 Alpha occ. eigenvalues -- -0.19793 -0.10154 -0.10117 -0.09895 -0.09894 Alpha occ. eigenvalues -- -0.09536 0.02726 Alpha virt. eigenvalues -- 0.11463 0.12285 0.13403 0.14516 0.15604 Alpha virt. eigenvalues -- 0.26327 0.26687 0.30858 0.35459 0.43174 Alpha virt. eigenvalues -- 0.48245 0.66414 0.73089 0.77141 0.78207 Alpha virt. eigenvalues -- 0.78957 0.80811 0.83651 0.86901 0.88109 Alpha virt. eigenvalues -- 0.97003 1.13180 1.81290 Condensed to atoms (all electrons): 1 2 3 1 Ag 19.702586 0.130832 -0.032372 2 C 0.130832 5.371022 0.486421 3 O -0.032372 0.486421 7.756628 Mulliken atomic charges: 1 1 Ag -0.801047 2 C 0.011724 3 O -0.210677 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.801047 2 C 0.011724 3 O -0.210677 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 Ag -0.808370 2 C 0.502530 3 O -0.694160 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.808370 2 C 0.502530 3 O -0.694160 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 477.2925 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8889 Y= -0.5549 Z= -0.0835 Tot= 1.0512 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6638 YY= -37.7396 ZZ= -52.4433 XY= -0.0665 XZ= -1.5178 YZ= 0.4047 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9518 YY= 5.8760 ZZ= -8.8277 XY= -0.0665 XZ= -1.5178 YZ= 0.4047 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.5031 YYY= -3.1789 ZZZ= -75.3565 XYY= -5.4437 XXY= -1.0605 XXZ= -21.5689 XZZ= -13.7899 YZZ= -1.3807 YYZ= -13.5440 XYZ= 0.0049 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -103.6843 YYYY= -74.6009 ZZZZ= -699.7092 XXXY= -0.4167 XXXZ= -31.4987 YYYX= -0.4157 YYYZ= 3.1858 ZZZX= -56.3713 ZZZY= 3.0358 XXYY= -29.4102 XXZZ= -135.3793 YYZZ= -108.6549 XXYZ= 1.0644 YYXZ= -9.2438 ZZXY= -0.2128 N-N= 6.830805262475D+01 E-N=-7.228722381449D+02 KE= 1.665774512387D+02 Exact polarizability: 114.111 -0.069 115.272 4.954 -1.986 176.044 Approx polarizability: 157.404 -0.055 149.942 10.772 -5.574 373.957 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:28:11 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-3.49723124D-01-2.18308927D-01-3.28485589D-02 Polarizability= 1.14110751D+02-6.94203492D-02 1.15272090D+02 4.95364377D+00-1.98576050D+00 1.76043749D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000026933 0.001698496 -0.000014262 2 6 0.000081773 -0.000093988 0.000052273 3 8 -0.000108706 0.000285219 -0.000038012 ------------------------------------------------------------------- Cartesian Forces: Max 0.001698496 RMS 0.000577223 Leave Link 716 at Mon Jun 2 10:28:11 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Leave Link 106 at Mon Jun 2 10:28:12 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 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 17 alpha electrons 17 beta electrons nuclear repulsion energy 68.3080526248 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= 4 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 10:28:12 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= 1097. 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= 4 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 10:28:13 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 68.3080526248 hartrees. Leave Link 303 at Mon Jun 2 10:28:13 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 10:28:13 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= -259.090287540803 DIIS: error= 1.17D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.090287540803 IErMin= 1 ErrMin= 1.17D-03 ErrMax= 1.17D-03 EMaxC= 1.00D-01 BMatC= 2.23D-05 BMatP= 2.23D-05 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.087 Goal= None Shift= 0.000 GapD= 0.087 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=8.46D-04 MaxDP=1.27D-02 OVMax= 3.13D-02 Cycle 2 Pass 1 IDiag 1: E= -259.090389249845 Delta-E= -0.000101709042 Rises=F Damp=T DIIS: error= 3.42D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.090389249845 IErMin= 2 ErrMin= 3.42D-04 ErrMax= 3.42D-04 EMaxC= 1.00D-01 BMatC= 2.25D-06 BMatP= 2.23D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.42D-03 Coeff-Com: -0.670D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.668D-01 0.107D+01 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=3.97D-04 MaxDP=6.78D-03 DE=-1.02D-04 OVMax= 4.37D-03 Cycle 3 Pass 1 IDiag 1: E= -259.090491521363 Delta-E= -0.000102271517 Rises=F Damp=F DIIS: error= 1.51D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -259.090491521363 IErMin= 3 ErrMin= 1.51D-04 ErrMax= 1.51D-04 EMaxC= 1.00D-01 BMatC= 2.98D-07 BMatP= 2.25D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 Coeff-Com: 0.105D+00-0.304D+00 0.120D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.105D+00-0.303D+00 0.120D+01 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.15D-04 MaxDP=1.62D-03 DE=-1.02D-04 OVMax= 2.40D-03 Cycle 4 Pass 1 IDiag 1: E= -259.090493138028 Delta-E= -0.000001616666 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.090493138028 IErMin= 4 ErrMin= 1.01D-04 ErrMax= 1.01D-04 EMaxC= 1.00D-01 BMatC= 3.62D-07 BMatP= 2.98D-07 IDIUse=3 WtCom= 4.99D-01 WtEn= 5.01D-01 Coeff-Com: 0.792D-01-0.263D+00 0.810D+00 0.375D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.395D-01-0.131D+00 0.404D+00 0.688D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=6.06D-05 MaxDP=4.81D-04 DE=-1.62D-06 OVMax= 1.92D-03 Cycle 5 Pass 1 IDiag 1: E= -259.090492740193 Delta-E= 0.000000397836 Rises=F Damp=F DIIS: error= 1.29D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -259.090493138028 IErMin= 4 ErrMin= 1.01D-04 ErrMax= 1.29D-04 EMaxC= 1.00D-01 BMatC= 6.86D-07 BMatP= 2.98D-07 IDIUse=3 WtCom= 4.68D-01 WtEn= 5.32D-01 Coeff-Com: 0.254D-01-0.915D-01 0.201D+00 0.534D+00 0.332D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.579D+00 0.421D+00 Coeff: 0.119D-01-0.428D-01 0.939D-01 0.558D+00 0.379D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=3.13D-05 MaxDP=2.61D-04 DE= 3.98D-07 OVMax= 9.65D-04 Cycle 6 Pass 1 IDiag 1: E= -259.090493867548 Delta-E= -0.000001127356 Rises=F Damp=F DIIS: error= 2.01D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.090493867548 IErMin= 6 ErrMin= 2.01D-05 ErrMax= 2.01D-05 EMaxC= 1.00D-01 BMatC= 2.00D-08 BMatP= 2.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.760D-03-0.774D-02-0.392D-01 0.347D+00 0.270D+00 0.430D+00 Coeff: 0.760D-03-0.774D-02-0.392D-01 0.347D+00 0.270D+00 0.430D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=5.46D-06 MaxDP=4.77D-05 DE=-1.13D-06 OVMax= 1.52D-04 Cycle 7 Pass 1 IDiag 1: E= -259.090493890673 Delta-E= -0.000000023124 Rises=F Damp=F DIIS: error= 4.93D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.090493890673 IErMin= 7 ErrMin= 4.93D-06 ErrMax= 4.93D-06 EMaxC= 1.00D-01 BMatC= 1.70D-09 BMatP= 2.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-02 0.363D-02-0.498D-01 0.191D+00 0.158D+00 0.295D+00 Coeff-Com: 0.403D+00 Coeff: -0.182D-02 0.363D-02-0.498D-01 0.191D+00 0.158D+00 0.295D+00 Coeff: 0.403D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.38D-06 MaxDP=1.07D-05 DE=-2.31D-08 OVMax= 3.38D-05 Cycle 8 Pass 1 IDiag 1: E= -259.090493893044 Delta-E= -0.000000002371 Rises=F Damp=F DIIS: error= 9.23D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.090493893044 IErMin= 8 ErrMin= 9.23D-07 ErrMax= 9.23D-07 EMaxC= 1.00D-01 BMatC= 3.01D-11 BMatP= 1.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.477D-03 0.228D-02-0.106D-01-0.230D-02 0.302D-02 0.149D-01 Coeff-Com: 0.830D-01 0.910D+00 Coeff: -0.477D-03 0.228D-02-0.106D-01-0.230D-02 0.302D-02 0.149D-01 Coeff: 0.830D-01 0.910D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=8.17D-07 MaxDP=8.19D-06 DE=-2.37D-09 OVMax= 2.37D-05 Cycle 9 Pass 1 IDiag 1: E= -259.090493893249 Delta-E= -0.000000000205 Rises=F Damp=F DIIS: error= 2.76D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.090493893249 IErMin= 9 ErrMin= 2.76D-07 ErrMax= 2.76D-07 EMaxC= 1.00D-01 BMatC= 1.21D-12 BMatP= 3.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-03-0.326D-03 0.379D-02-0.116D-01-0.108D-01-0.216D-01 Coeff-Com: -0.362D-01-0.553D-01 0.113D+01 Coeff: 0.180D-03-0.326D-03 0.379D-02-0.116D-01-0.108D-01-0.216D-01 Coeff: -0.362D-01-0.553D-01 0.113D+01 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=3.30D-07 MaxDP=3.70D-06 DE=-2.05D-10 OVMax= 1.07D-05 Cycle 10 Pass 1 IDiag 1: E= -259.090493893269 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 4.15D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.090493893269 IErMin=10 ErrMin= 4.15D-08 ErrMax= 4.15D-08 EMaxC= 1.00D-01 BMatC= 7.25D-14 BMatP= 1.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-04-0.187D-04 0.541D-04 0.763D-03 0.742D-03 0.109D-02 Coeff-Com: -0.223D-02-0.458D-01-0.161D-01 0.106D+01 Coeff: -0.106D-04-0.187D-04 0.541D-04 0.763D-03 0.742D-03 0.109D-02 Coeff: -0.223D-02-0.458D-01-0.161D-01 0.106D+01 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=5.11D-08 MaxDP=5.70D-07 DE=-2.07D-11 OVMax= 1.65D-06 Cycle 11 Pass 1 IDiag 1: E= -259.090493893270 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.12D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -259.090493893270 IErMin=11 ErrMin= 1.12D-08 ErrMax= 1.12D-08 EMaxC= 1.00D-01 BMatC= 3.42D-15 BMatP= 7.25D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.589D-05 0.536D-05-0.604D-04 0.331D-03 0.262D-03 0.514D-03 Coeff-Com: 0.417D-03-0.842D-02-0.214D-01 0.193D+00 0.836D+00 Coeff: -0.589D-05 0.536D-05-0.604D-04 0.331D-03 0.262D-03 0.514D-03 Coeff: 0.417D-03-0.842D-02-0.214D-01 0.193D+00 0.836D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=5.12D-09 MaxDP=3.42D-08 DE=-2.84D-13 OVMax= 1.57D-07 SCF Done: E(RB+HF-LYP) = -259.090493893 A.U. after 11 cycles Convg = 0.5122D-08 -V/T = 2.5554 S**2 = 0.0000 KE= 1.665774512387D+02 PE=-7.228722387560D+02 EE= 2.288962409993D+02 Leave Link 502 at Mon Jun 2 10:28:15 2008, MaxMem= 1468006400 cpu: 4.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 40 NOA= 17 NOB= 17 NVA= 23 NVB= 23 **** Warning!!: The smallest alpha delta epsilon is 0.87373876D-01 Leave Link 801 at Mon Jun 2 10:28:15 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 3. Will process 4 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1097. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Mon Jun 2 10:28:16 2008, MaxMem= 1468006400 cpu: 1.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 3. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Jun 2 10:28:17 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 3. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1468006374. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Mon Jun 2 10:28:18 2008, MaxMem= 1468006400 cpu: 4.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1468006374 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 1229113. 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. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 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. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 6.77D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.114111D+03 2 0.694204D-01 0.115272D+03 3 0.495364D+01 0.198576D+01 0.176044D+03 Isotropic polarizability for W= 0.000000 135.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 10:28:20 2008, MaxMem= 1468006400 cpu: 2.8 (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 -- -19.05170 -10.14348 -3.37436 -2.01384 -2.01142 Alpha occ. eigenvalues -- -2.01095 -0.96264 -0.38012 -0.27042 -0.26970 Alpha occ. eigenvalues -- -0.19793 -0.10154 -0.10117 -0.09895 -0.09894 Alpha occ. eigenvalues -- -0.09536 0.02726 Alpha virt. eigenvalues -- 0.11463 0.12285 0.13403 0.14516 0.15604 Alpha virt. eigenvalues -- 0.26327 0.26687 0.30858 0.35459 0.43174 Alpha virt. eigenvalues -- 0.48245 0.66414 0.73089 0.77141 0.78207 Alpha virt. eigenvalues -- 0.78957 0.80811 0.83651 0.86901 0.88109 Alpha virt. eigenvalues -- 0.97003 1.13180 1.81290 Condensed to atoms (all electrons): 1 2 3 1 Ag 19.702586 0.130832 -0.032372 2 C 0.130832 5.371022 0.486421 3 O -0.032372 0.486421 7.756628 Mulliken atomic charges: 1 1 Ag -0.801047 2 C 0.011724 3 O -0.210677 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.801047 2 C 0.011724 3 O -0.210677 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 Ag -0.808370 2 C 0.502530 3 O -0.694160 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.808370 2 C 0.502530 3 O -0.694160 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 477.2925 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8889 Y= 0.5549 Z= -0.0835 Tot= 1.0512 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6638 YY= -37.7396 ZZ= -52.4433 XY= 0.0665 XZ= -1.5178 YZ= -0.4047 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9518 YY= 5.8760 ZZ= -8.8277 XY= 0.0665 XZ= -1.5178 YZ= -0.4047 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.5031 YYY= 3.1789 ZZZ= -75.3565 XYY= -5.4437 XXY= 1.0605 XXZ= -21.5689 XZZ= -13.7899 YZZ= 1.3807 YYZ= -13.5440 XYZ= -0.0049 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -103.6843 YYYY= -74.6009 ZZZZ= -699.7092 XXXY= 0.4167 XXXZ= -31.4987 YYYX= 0.4157 YYYZ= -3.1858 ZZZX= -56.3713 ZZZY= -3.0358 XXYY= -29.4102 XXZZ= -135.3793 YYZZ= -108.6549 XXYZ= -1.0644 YYXZ= -9.2438 ZZXY= 0.2128 N-N= 6.830805262475D+01 E-N=-7.228722381449D+02 KE= 1.665774512387D+02 Exact polarizability: 114.111 0.069 115.272 4.954 1.986 176.044 Approx polarizability: 157.404 0.055 149.942 10.772 5.574 373.957 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:28:20 2008, MaxMem= 1468006400 cpu: 0.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-3.49723124D-01 2.18308927D-01-3.28485589D-02 Polarizability= 1.14110751D+02 6.94203619D-02 1.15272090D+02 4.95364377D+00 1.98576048D+00 1.76043749D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000026933 -0.001698496 -0.000014262 2 6 0.000081773 0.000093988 0.000052273 3 8 -0.000108706 -0.000285219 -0.000038012 ------------------------------------------------------------------- Cartesian Forces: Max 0.001698496 RMS 0.000577223 Leave Link 716 at Mon Jun 2 10:28:20 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Leave Link 106 at Mon Jun 2 10:28:20 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 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 17 alpha electrons 17 beta electrons nuclear repulsion energy 68.3080526248 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= 4 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 10:28:21 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= 1097. 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= 4 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 10:28:21 2008, MaxMem= 1468006400 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 68.4163535349 hartrees. Leave Link 303 at Mon Jun 2 10:28:22 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 10:28:22 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= -259.090353218682 DIIS: error= 1.64D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.090353218682 IErMin= 1 ErrMin= 1.64D-03 ErrMax= 1.64D-03 EMaxC= 1.00D-01 BMatC= 4.15D-05 BMatP= 4.15D-05 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.64D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.082 Goal= None Shift= 0.000 GapD= 0.082 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.82D-03 MaxDP=1.74D-02 OVMax= 5.72D-02 Cycle 2 Pass 1 IDiag 1: E= -259.090375135457 Delta-E= -0.000021916775 Rises=F Damp=T DIIS: error= 1.24D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.090375135457 IErMin= 2 ErrMin= 1.24D-03 ErrMax= 1.24D-03 EMaxC= 1.00D-01 BMatC= 7.07D-05 BMatP= 4.15D-05 IDIUse=3 WtCom= 2.21D-01 WtEn= 7.79D-01 Coeff-Com: 0.602D+00 0.398D+00 Coeff-En: 0.466D+00 0.534D+00 Coeff: 0.496D+00 0.504D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=4.27D-04 MaxDP=4.89D-03 DE=-2.19D-05 OVMax= 2.78D-02 Cycle 3 Pass 1 IDiag 1: E= -259.090645950781 Delta-E= -0.000270815325 Rises=F Damp=F DIIS: error= 3.63D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -259.090645950781 IErMin= 3 ErrMin= 3.63D-04 ErrMax= 3.63D-04 EMaxC= 1.00D-01 BMatC= 6.44D-06 BMatP= 4.15D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.63D-03 Coeff-Com: 0.231D+00 0.722D-01 0.697D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.230D+00 0.720D-01 0.698D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.76D-04 MaxDP=1.74D-03 DE=-2.71D-04 OVMax= 4.44D-03 Cycle 4 Pass 1 IDiag 1: E= -259.090659973892 Delta-E= -0.000014023111 Rises=F Damp=F DIIS: error= 4.00D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.090659973892 IErMin= 3 ErrMin= 3.63D-04 ErrMax= 4.00D-04 EMaxC= 1.00D-01 BMatC= 6.08D-06 BMatP= 6.44D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.00D-03 Coeff-Com: 0.126D+00-0.315D-01 0.467D+00 0.439D+00 Coeff-En: 0.000D+00 0.000D+00 0.926D-01 0.907D+00 Coeff: 0.125D+00-0.314D-01 0.466D+00 0.441D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=5.87D-05 MaxDP=7.11D-04 DE=-1.40D-05 OVMax= 1.01D-03 Cycle 5 Pass 1 IDiag 1: E= -259.090664485569 Delta-E= -0.000004511677 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.090664485569 IErMin= 5 ErrMin= 1.18D-04 ErrMax= 1.18D-04 EMaxC= 1.00D-01 BMatC= 7.32D-07 BMatP= 6.08D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 Coeff-Com: 0.436D-01-0.411D-01 0.159D+00 0.295D+00 0.544D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.121D+00 0.879D+00 Coeff: 0.436D-01-0.411D-01 0.158D+00 0.295D+00 0.544D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.81D-05 MaxDP=2.72D-04 DE=-4.51D-06 OVMax= 6.07D-04 Cycle 6 Pass 1 IDiag 1: E= -259.090665370584 Delta-E= -0.000000885015 Rises=F Damp=F DIIS: error= 4.75D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.090665370584 IErMin= 6 ErrMin= 4.75D-05 ErrMax= 4.75D-05 EMaxC= 1.00D-01 BMatC= 6.19D-08 BMatP= 7.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-02-0.195D-01-0.235D-02 0.967D-01 0.296D+00 0.628D+00 Coeff: 0.135D-02-0.195D-01-0.235D-02 0.967D-01 0.296D+00 0.628D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=9.16D-06 MaxDP=1.16D-04 DE=-8.85D-07 OVMax= 1.24D-04 Cycle 7 Pass 1 IDiag 1: E= -259.090665439713 Delta-E= -0.000000069129 Rises=F Damp=F DIIS: error= 2.11D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.090665439713 IErMin= 7 ErrMin= 2.11D-06 ErrMax= 2.11D-06 EMaxC= 1.00D-01 BMatC= 4.44D-10 BMatP= 6.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-02 0.149D-02-0.543D-02-0.361D-02-0.361D-02 0.547D-01 Coeff-Com: 0.958D+00 Coeff: -0.159D-02 0.149D-02-0.543D-02-0.361D-02-0.361D-02 0.547D-01 Coeff: 0.958D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.98D-06 MaxDP=2.64D-05 DE=-6.91D-08 OVMax= 3.90D-05 Cycle 8 Pass 1 IDiag 1: E= -259.090665440677 Delta-E= -0.000000000964 Rises=F Damp=F DIIS: error= 6.14D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.090665440677 IErMin= 8 ErrMin= 6.14D-07 ErrMax= 6.14D-07 EMaxC= 1.00D-01 BMatC= 2.86D-11 BMatP= 4.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.590D-03 0.117D-02-0.139D-02-0.357D-02-0.875D-02-0.197D-02 Coeff-Com: 0.245D+00 0.770D+00 Coeff: -0.590D-03 0.117D-02-0.139D-02-0.357D-02-0.875D-02-0.197D-02 Coeff: 0.245D+00 0.770D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=4.26D-07 MaxDP=4.27D-06 DE=-9.64D-10 OVMax= 1.38D-05 Cycle 9 Pass 1 IDiag 1: E= -259.090665440777 Delta-E= -0.000000000099 Rises=F Damp=F DIIS: error= 1.50D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.090665440777 IErMin= 9 ErrMin= 1.50D-07 ErrMax= 1.50D-07 EMaxC= 1.00D-01 BMatC= 2.16D-12 BMatP= 2.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.711D-04 0.192D-03-0.494D-04-0.582D-03-0.687D-03-0.377D-02 Coeff-Com: -0.138D-01 0.149D+00 0.870D+00 Coeff: -0.711D-04 0.192D-03-0.494D-04-0.582D-03-0.687D-03-0.377D-02 Coeff: -0.138D-01 0.149D+00 0.870D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.17D-07 MaxDP=1.22D-06 DE=-9.93D-11 OVMax= 2.49D-06 Cycle 10 Pass 1 IDiag 1: E= -259.090665440783 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.88D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.090665440783 IErMin=10 ErrMin= 2.88D-08 ErrMax= 2.88D-08 EMaxC= 1.00D-01 BMatC= 6.48D-14 BMatP= 2.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-05-0.112D-05 0.378D-04 0.636D-04 0.319D-03-0.615D-03 Coeff-Com: -0.138D-01-0.325D-02 0.153D+00 0.865D+00 Coeff: 0.246D-05-0.112D-05 0.378D-04 0.636D-04 0.319D-03-0.615D-03 Coeff: -0.138D-01-0.325D-02 0.153D+00 0.865D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.65D-08 MaxDP=1.49D-07 DE=-6.20D-12 OVMax= 4.14D-07 Cycle 11 Pass 1 IDiag 1: E= -259.090665440783 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.77D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -259.090665440783 IErMin=11 ErrMin= 6.77D-09 ErrMax= 6.77D-09 EMaxC= 1.00D-01 BMatC= 2.31D-15 BMatP= 6.48D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-05 0.170D-05-0.228D-06 0.265D-05 0.802D-05 0.126D-03 Coeff-Com: 0.563D-03-0.236D-02-0.244D-01 0.246D-01 0.100D+01 Coeff: -0.131D-05 0.170D-05-0.228D-06 0.265D-05 0.802D-05 0.126D-03 Coeff: 0.563D-03-0.236D-02-0.244D-01 0.246D-01 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.75D-09 MaxDP=1.95D-08 DE=-1.71D-13 OVMax= 5.87D-08 SCF Done: E(RB+HF-LYP) = -259.090665441 A.U. after 11 cycles Convg = 0.2754D-08 -V/T = 2.5553 S**2 = 0.0000 KE= 1.665870625573D+02 PE=-7.231145210765D+02 EE= 2.290204395434D+02 Leave Link 502 at Mon Jun 2 10:28:23 2008, MaxMem= 1468006400 cpu: 4.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 40 NOA= 17 NOB= 17 NVA= 23 NVB= 23 **** Warning!!: The smallest alpha delta epsilon is 0.86246594D-01 Leave Link 801 at Mon Jun 2 10:28:24 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 3. Will process 4 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1097. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Mon Jun 2 10:28:25 2008, MaxMem= 1468006400 cpu: 2.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 3. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Jun 2 10:28:25 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 3. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1468006374. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Mon Jun 2 10:28:27 2008, MaxMem= 1468006400 cpu: 4.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1468006374 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 1229113. 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. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 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. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 4.84D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.111738D+03 2 0.000000D+00 0.113406D+03 3 0.464105D+01 0.000000D+00 0.172161D+03 Isotropic polarizability for W= 0.000000 132.43 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 10:28:28 2008, MaxMem= 1468006400 cpu: 2.7 (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 -- -19.05054 -10.14239 -3.37357 -2.01307 -2.01061 Alpha occ. eigenvalues -- -2.01014 -0.96220 -0.38084 -0.27061 -0.27014 Alpha occ. eigenvalues -- -0.19774 -0.10074 -0.10036 -0.09812 -0.09811 Alpha occ. eigenvalues -- -0.09464 0.02850 Alpha virt. eigenvalues -- 0.11474 0.12350 0.13539 0.14615 0.15786 Alpha virt. eigenvalues -- 0.26434 0.26773 0.31078 0.35237 0.43029 Alpha virt. eigenvalues -- 0.48065 0.66270 0.72825 0.77100 0.78262 Alpha virt. eigenvalues -- 0.78996 0.80817 0.83696 0.86857 0.87922 Alpha virt. eigenvalues -- 0.96928 1.13095 1.81138 Condensed to atoms (all electrons): 1 2 3 1 Ag 19.664252 0.138213 -0.034154 2 C 0.138213 5.394057 0.477446 3 O -0.034154 0.477446 7.778681 Mulliken atomic charges: 1 1 Ag -0.768311 2 C -0.009715 3 O -0.221973 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.768311 2 C -0.009715 3 O -0.221973 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 Ag -0.781048 2 C 0.492852 3 O -0.711804 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.781048 2 C 0.492852 3 O -0.711804 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 476.9573 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9121 Y= 0.0000 Z= -0.9250 Tot= 1.2991 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4445 YY= -37.3906 ZZ= -52.5608 XY= 0.0000 XZ= -1.6166 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0208 YY= 6.0747 ZZ= -9.0955 XY= 0.0000 XZ= -1.6166 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.5719 YYY= 0.0000 ZZZ= -82.7776 XYY= -5.4560 XXY= 0.0000 XXZ= -22.9931 XZZ= -13.9415 YZZ= 0.0000 YYZ= -14.7211 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.1616 YYYY= -71.0977 ZZZZ= -699.5021 XXXY= 0.0000 XXXZ= -31.9507 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -57.3618 ZZZY= 0.0000 XXYY= -28.3953 XXZZ= -134.0413 YYZZ= -106.3631 XXYZ= 0.0000 YYXZ= -9.3641 ZZXY= 0.0000 N-N= 6.841635353492D+01 E-N=-7.231145216759D+02 KE= 1.665870625573D+02 Exact polarizability: 111.738 0.000 113.406 4.641 0.000 172.161 Approx polarizability: 154.277 0.000 147.394 9.921 0.000 377.255 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:28:28 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-3.58857920D-01-1.52606787D-12-3.63931627D-01 Polarizability= 1.11738424D+02 1.03379049D-08 1.13405680D+02 4.64104747D+00-2.38472782D-09 1.72160848D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000140748 0.000000000 0.001399330 2 6 -0.005117100 0.000000000 -0.002604796 3 8 0.004976353 0.000000000 0.003095192 ------------------------------------------------------------------- Cartesian Forces: Max 0.005117100 RMS 0.002774725 Leave Link 716 at Mon Jun 2 10:28:29 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Leave Link 106 at Mon Jun 2 10:28:29 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 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 17 alpha electrons 17 beta electrons nuclear repulsion energy 68.3080526248 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= 4 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 10:28:29 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= 1097. 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= 4 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 10:28:30 2008, MaxMem= 1468006400 cpu: 1.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 68.1997517146 hartrees. Leave Link 303 at Mon Jun 2 10:28:30 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. Leave Link 401 at Mon Jun 2 10:28:30 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= -259.090221862924 DIIS: error= 1.64D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.090221862924 IErMin= 1 ErrMin= 1.64D-03 ErrMax= 1.64D-03 EMaxC= 1.00D-01 BMatC= 4.15D-05 BMatP= 4.15D-05 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.64D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.093 Goal= None Shift= 0.000 GapD= 0.093 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.73D-03 MaxDP=1.58D-02 OVMax= 5.39D-02 Cycle 2 Pass 1 IDiag 1: E= -259.090296093213 Delta-E= -0.000074230289 Rises=F Damp=T DIIS: error= 1.09D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.090296093213 IErMin= 2 ErrMin= 1.09D-03 ErrMax= 1.09D-03 EMaxC= 1.00D-01 BMatC= 5.21D-05 BMatP= 4.15D-05 IDIUse=3 WtCom= 2.32D-01 WtEn= 7.68D-01 Coeff-Com: 0.546D+00 0.454D+00 Coeff-En: 0.353D+00 0.647D+00 Coeff: 0.398D+00 0.602D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=4.51D-04 MaxDP=5.35D-03 DE=-7.42D-05 OVMax= 2.52D-02 Cycle 3 Pass 1 IDiag 1: E= -259.090525510035 Delta-E= -0.000229416823 Rises=F Damp=F DIIS: error= 3.64D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -259.090525510035 IErMin= 3 ErrMin= 3.64D-04 ErrMax= 3.64D-04 EMaxC= 1.00D-01 BMatC= 8.63D-06 BMatP= 4.15D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.64D-03 Coeff-Com: 0.178D+00 0.197D+00 0.625D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.177D+00 0.196D+00 0.627D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.41D-04 MaxDP=1.42D-03 DE=-2.29D-04 OVMax= 2.64D-03 Cycle 4 Pass 1 IDiag 1: E= -259.090530475243 Delta-E= -0.000004965207 Rises=F Damp=F DIIS: error= 5.15D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.090530475243 IErMin= 3 ErrMin= 3.64D-04 ErrMax= 5.15D-04 EMaxC= 1.00D-01 BMatC= 9.35D-06 BMatP= 8.63D-06 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.15D-03 Coeff-Com: 0.940D-01 0.248D-01 0.463D+00 0.418D+00 Coeff-En: 0.000D+00 0.000D+00 0.378D+00 0.622D+00 Coeff: 0.935D-01 0.247D-01 0.463D+00 0.419D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=6.45D-05 MaxDP=8.16D-04 DE=-4.97D-06 OVMax= 1.16D-03 Cycle 5 Pass 1 IDiag 1: E= -259.090537985121 Delta-E= -0.000007509878 Rises=F Damp=F DIIS: error= 8.27D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.090537985121 IErMin= 5 ErrMin= 8.27D-05 ErrMax= 8.27D-05 EMaxC= 1.00D-01 BMatC= 4.89D-07 BMatP= 8.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.333D-01-0.264D-01 0.150D+00 0.240D+00 0.603D+00 Coeff: 0.333D-01-0.264D-01 0.150D+00 0.240D+00 0.603D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=2.49D-05 MaxDP=2.02D-04 DE=-7.51D-06 OVMax= 5.02D-04 Cycle 6 Pass 1 IDiag 1: E= -259.090538580254 Delta-E= -0.000000595133 Rises=F Damp=F DIIS: error= 4.57D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.090538580254 IErMin= 6 ErrMin= 4.57D-05 ErrMax= 4.57D-05 EMaxC= 1.00D-01 BMatC= 5.38D-08 BMatP= 4.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.301D-02-0.212D-01 0.736D-03 0.715D-01 0.326D+00 0.620D+00 Coeff: 0.301D-02-0.212D-01 0.736D-03 0.715D-01 0.326D+00 0.620D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=8.15D-06 MaxDP=1.13D-04 DE=-5.95D-07 OVMax= 8.50D-05 Cycle 7 Pass 1 IDiag 1: E= -259.090538640308 Delta-E= -0.000000060053 Rises=F Damp=F DIIS: error= 2.37D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.090538640308 IErMin= 7 ErrMin= 2.37D-06 ErrMax= 2.37D-06 EMaxC= 1.00D-01 BMatC= 4.33D-10 BMatP= 5.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-02 0.107D-02-0.575D-02-0.331D-02 0.105D-02 0.595D-01 Coeff-Com: 0.949D+00 Coeff: -0.134D-02 0.107D-02-0.575D-02-0.331D-02 0.105D-02 0.595D-01 Coeff: 0.949D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.72D-06 MaxDP=2.19D-05 DE=-6.01D-08 OVMax= 3.29D-05 Cycle 8 Pass 1 IDiag 1: E= -259.090538641170 Delta-E= -0.000000000862 Rises=F Damp=F DIIS: error= 5.47D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.090538641170 IErMin= 8 ErrMin= 5.47D-07 ErrMax= 5.47D-07 EMaxC= 1.00D-01 BMatC= 1.64D-11 BMatP= 4.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.473D-03 0.872D-03-0.135D-02-0.255D-02-0.711D-02 0.195D-02 Coeff-Com: 0.242D+00 0.767D+00 Coeff: -0.473D-03 0.872D-03-0.135D-02-0.255D-02-0.711D-02 0.195D-02 Coeff: 0.242D+00 0.767D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=3.67D-07 MaxDP=3.67D-06 DE=-8.62D-10 OVMax= 1.19D-05 Cycle 9 Pass 1 IDiag 1: E= -259.090538641236 Delta-E= -0.000000000066 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.090538641236 IErMin= 9 ErrMin= 1.25D-07 ErrMax= 1.25D-07 EMaxC= 1.00D-01 BMatC= 1.22D-12 BMatP= 1.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.324D-04 0.116D-03 0.177D-04-0.471D-03-0.110D-02-0.312D-02 Coeff-Com: -0.472D-02 0.165D+00 0.845D+00 Coeff: -0.324D-04 0.116D-03 0.177D-04-0.471D-03-0.110D-02-0.312D-02 Coeff: -0.472D-02 0.165D+00 0.845D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=9.56D-08 MaxDP=1.12D-06 DE=-6.58D-11 OVMax= 1.93D-06 Cycle 10 Pass 1 IDiag 1: E= -259.090538641239 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.84D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.090538641239 IErMin=10 ErrMin= 1.84D-08 ErrMax= 1.84D-08 EMaxC= 1.00D-01 BMatC= 3.94D-14 BMatP= 1.22D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.936D-05-0.733D-05 0.538D-04 0.314D-04 0.113D-03-0.819D-03 Coeff-Com: -0.123D-01 0.474D-02 0.164D+00 0.844D+00 Coeff: 0.936D-05-0.733D-05 0.538D-04 0.314D-04 0.113D-03-0.819D-03 Coeff: -0.123D-01 0.474D-02 0.164D+00 0.844D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.49D-08 MaxDP=1.61D-07 DE=-3.47D-12 OVMax= 4.08D-07 Cycle 11 Pass 1 IDiag 1: E= -259.090538641239 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.18D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -259.090538641239 IErMin=11 ErrMin= 6.18D-09 ErrMax= 6.18D-09 EMaxC= 1.00D-01 BMatC= 1.97D-15 BMatP= 3.94D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-05 0.221D-05-0.393D-05 0.819D-05 0.272D-04 0.122D-03 Coeff-Com: 0.178D-03-0.325D-02-0.305D-01 0.124D-01 0.102D+01 Coeff: -0.201D-05 0.221D-05-0.393D-05 0.819D-05 0.272D-04 0.122D-03 Coeff: 0.178D-03-0.325D-02-0.305D-01 0.124D-01 0.102D+01 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=3.18D-09 MaxDP=3.02D-08 DE=-1.71D-13 OVMax= 6.62D-08 SCF Done: E(RB+HF-LYP) = -259.090538641 A.U. after 11 cycles Convg = 0.3175D-08 -V/T = 2.5555 S**2 = 0.0000 KE= 1.665679637010D+02 PE=-7.226326919888D+02 EE= 2.287744379320D+02 Leave Link 502 at Mon Jun 2 10:28:32 2008, MaxMem= 1468006400 cpu: 4.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 40 NOA= 17 NOB= 17 NVA= 23 NVB= 23 **** Warning!!: The smallest alpha delta epsilon is 0.88721204D-01 Leave Link 801 at Mon Jun 2 10:28:32 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 3. Will process 4 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1097. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Mon Jun 2 10:28:33 2008, MaxMem= 1468006400 cpu: 1.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 3. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Jun 2 10:28:33 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 3. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1468006374. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Mon Jun 2 10:28:36 2008, MaxMem= 1468006400 cpu: 4.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1468006374 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 1229113. 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. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 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. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 4.54D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.116383D+03 2 0.000000D+00 0.117366D+03 3 0.523129D+01 0.000000D+00 0.179737D+03 Isotropic polarizability for W= 0.000000 137.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 10:28:37 2008, MaxMem= 1468006400 cpu: 2.8 (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 -- -19.05263 -10.14433 -3.37517 -2.01463 -2.01228 Alpha occ. eigenvalues -- -2.01181 -0.96285 -0.37921 -0.27001 -0.26908 Alpha occ. eigenvalues -- -0.19796 -0.10238 -0.10200 -0.09983 -0.09982 Alpha occ. eigenvalues -- -0.09609 0.02603 Alpha virt. eigenvalues -- 0.11475 0.12205 0.13266 0.14413 0.15435 Alpha virt. eigenvalues -- 0.26220 0.26597 0.30641 0.35690 0.43327 Alpha virt. eigenvalues -- 0.48434 0.66564 0.73361 0.77182 0.78145 Alpha virt. eigenvalues -- 0.78921 0.80803 0.83619 0.86959 0.88308 Alpha virt. eigenvalues -- 0.97086 1.13274 1.81459 Condensed to atoms (all electrons): 1 2 3 1 Ag 19.738172 0.124513 -0.030623 2 C 0.124513 5.349061 0.494773 3 O -0.030623 0.494773 7.735440 Mulliken atomic charges: 1 1 Ag -0.832062 2 C 0.031653 3 O -0.199591 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.832062 2 C 0.031653 3 O -0.199591 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 Ag -0.834414 2 C 0.510367 3 O -0.675953 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.834414 2 C 0.510367 3 O -0.675953 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 477.6510 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8646 Y= 0.0000 Z= 0.7667 Tot= 1.1555 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8759 YY= -37.9851 ZZ= -52.4679 XY= 0.0000 XZ= -1.4144 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9004 YY= 5.7912 ZZ= -8.6916 XY= 0.0000 XZ= -1.4144 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.4305 YYY= 0.0000 ZZZ= -67.7536 XYY= -5.4250 XXY= 0.0000 XXZ= -20.0966 XZZ= -13.6341 YZZ= 0.0000 YYZ= -12.3408 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.1535 YYYY= -76.5062 ZZZZ= -702.2211 XXXY= 0.0000 XXXZ= -31.0268 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -55.3285 ZZZY= 0.0000 XXYY= -30.1492 XXZZ= -137.0678 YYZZ= -110.9983 XXYZ= 0.0000 YYXZ= -9.1178 ZZXY= 0.0000 N-N= 6.819975171458D+01 E-N=-7.226326914874D+02 KE= 1.665679637010D+02 Exact polarizability: 116.383 0.000 117.366 5.231 0.000 179.737 Approx polarizability: 160.426 0.000 152.477 11.545 0.000 370.162 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:28:37 2008, MaxMem= 1468006400 cpu: 0.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-3.40147985D-01-1.75176399D-12 3.01635951D-01 Polarizability= 1.16383090D+02 8.14027920D-09 1.17366037D+02 5.23128877D+00 9.62822974D-11 1.79736630D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000090634 0.000000000 -0.001462896 2 6 0.005058160 0.000000000 0.002572601 3 8 -0.004967526 0.000000000 -0.002999431 ------------------------------------------------------------------- Cartesian Forces: Max 0.005058160 RMS 0.002749231 Leave Link 716 at Mon Jun 2 10:28:37 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Max difference between analytic and numerical Dipole moment IMax= 3 EMax= 1.21D-03 Max difference between off-diagonal Polarizability IMax= 1 JMax= 3 EMax= 2.57D-03 Max difference between analytic and numerical Polarizability IMax= 6 EMax= 7.48D-02 Max difference between off-diagonal HyperPolarizability IMax= 1 JMax= 1 KMax= 3 EMax= 1.26D+01 Final packed hyperpolarizability: K= 1 block: 1 1 -0.945485D+02 K= 2 block: 1 2 1 0.000000D+00 2 -0.403320D+02 -0.681618D-05 K= 3 block: 1 2 3 1 -0.123735D+04 2 0.000000D+00 -0.104983D+04 3 -0.156564D+03 0.000000D+00 -0.200447D+04 Max difference between off-diagonal Polar Derivs IMax= 1 JMax= 2 KMax= 5 EMax= 2.56D-02 Leave Link 106 at Mon Jun 2 10:28:38 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.49782614D-01-1.12086254D-11-3.47552367D-02 Polarizability= 1.14171950D+02 7.97561940D-08 1.15520777D+02 4.95075067D+00 5.66904768D-07 1.76176444D+02 HyperPolar =-9.45485228D+01 3.55780222D-08-4.03319674D+01 -6.81618072D-06-1.23735000D+03-1.84692290D-07 -1.04983453D+03-1.56563812D+02-3.00935191D-07 -2.00446553D+03 Full mass-weighted force constant matrix: Low frequencies --- -39.8841 -11.0269 -0.0002 0.0003 0.0005 8.9344 Low frequencies --- 80.7949 270.1480 1762.9079 Diagonal vibrational polarizability: 6.1114614 0.0000000 11.9861901 Diagonal vibrational hyperpolarizability: 187.4546292 -0.0000199 65.3770477 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A" Frequencies -- 80.1891 270.1317 1762.9079 Red. masses -- 16.8675 13.2551 13.4561 Frc consts -- 0.0639 0.5699 24.6393 IR Inten -- 0.3858 13.1884 1341.8701 Raman Activ -- 20.1138 35.0319 935.4525 Depolar (P) -- 0.0341 0.7233 0.2411 Depolar (U) -- 0.0659 0.8394 0.3885 Atom AN X Y Z X Y Z X Y Z 1 47 0.02 0.00 0.18 0.04 0.00 0.00 0.00 0.00 0.00 2 6 -0.07 0.00 -0.72 -0.53 0.00 0.66 0.69 0.00 0.40 3 8 -0.09 0.00 -0.66 0.16 0.00 -0.51 -0.52 0.00 -0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 47 and mass 106.90509 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Molecular mass: 134.90000 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 21.24130 723.08923 744.33053 X 0.14938 0.98878 0.00000 Y 0.00000 0.00000 1.00000 Z 0.98878 -0.14938 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 4.07761 0.11978 0.11636 Rotational constants (GHZ): 84.96379 2.49588 2.42465 Zero-point vibrational energy 12639.9 (Joules/Mol) 3.02101 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 115.37 388.66 2536.43 (Kelvin) Zero-point correction= 0.004814 (Hartree/Particle) Thermal correction to Energy= 0.008881 Thermal correction to Enthalpy= 0.009825 Thermal correction to Gibbs Free Energy= -0.023457 Sum of electronic and zero-point Energies= -259.085473 Sum of electronic and thermal Energies= -259.081407 Sum of electronic and thermal Enthalpies= -259.080463 Sum of electronic and thermal Free Energies= -259.113744 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.573 9.681 70.047 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.610 Rotational 0.889 2.981 23.951 Vibrational 3.795 3.720 5.485 Vibration 1 0.600 1.963 3.886 Vibration 2 0.674 1.728 1.595 Q Log10(Q) Ln(Q) Total Bot 0.615627D+11 10.789318 24.843323 Total V=0 0.100863D+14 13.003733 29.942201 Vib (Bot) 0.261173D-01 -1.583071 -3.645156 Vib (Bot) 1 0.256815D+01 0.409620 0.943186 Vib (Bot) 2 0.715386D+00 -0.145459 -0.334933 Vib (V=0) 0.427901D+01 0.631344 1.453723 Vib (V=0) 1 0.311637D+01 0.493649 1.136669 Vib (V=0) 2 0.137280D+01 0.137607 0.316851 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.615847D+08 7.789473 17.935925 Rotational 0.382751D+05 4.582916 10.552554 Ag1CORamTm1 IR Spectrum 1 7 2 6 7 8 3 0 0 X X X X X X X X X X X X X X X X X X X X X X Ag1CORamTm1 Raman Spectrum 1 7 2 6 7 8 3 0 0 X X X X X X X X X X X X X X X X X X X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000028821 0.000000000 -0.000002977 2 6 -0.000009889 0.000000000 -0.000006131 3 8 -0.000018931 0.000000000 0.000009108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028821 RMS 0.000012544 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.318158D-02 2 0.000000D+00 -0.679993D-03 3 0.807773D-04 0.000000D+00 0.593631D-02 4 -0.736647D-02 0.000000D+00 0.162450D-01 0.611974D+00 5 0.000000D+00 0.680501D-03 0.000000D+00 0.000000D+00 -0.640332D-03 6 0.534295D-02 0.000000D+00 0.730471D-02 0.333742D+00 0.000000D+00 7 0.418489D-02 0.000000D+00 -0.163258D-01 -0.604607D+00 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.401691D-04 9 -0.542373D-02 0.000000D+00 -0.132410D-01 -0.349987D+00 0.000000D+00 6 7 8 9 6 0.210554D+00 7 -0.339085D+00 0.600422D+00 8 0.000000D+00 0.000000D+00 0.406771D-04 9 -0.217859D+00 0.355411D+00 0.000000D+00 0.231100D+00 Force constants in internal coordinates: 1 2 3 1 0.568308D-02 2 0.210553D-01 0.816289D+00 3 0.446989D-02 0.454049D-02 0.784677D-01 Leave Link 716 at Mon Jun 2 10:28:38 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000070 RMS 0.000000041 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 A1 R1 0.00568 R2 0.02106 0.81629 A1 0.00447 0.00454 0.07847 Eigenvalues --- 0.00488 0.07870 0.81686 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.95628 0.00000 0.00000 0.00000 0.00000 4.95629 R2 2.26545 0.00000 0.00000 0.00000 0.00000 2.26545 A1 2.03326 0.00000 0.00000 0.00000 0.00000 2.03326 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000001 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-5.080933D-15 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.6228 -DE/DX = 0.0 ! ! R2 R(2,3) 1.1988 -DE/DX = 0.0 ! ! A1 A(1,2,3) 116.4972 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:28:38 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l9999.exe) 1\1\GINC-CO-COMPUTE2\Freq\RB3LYP\LANL2DZ\C1Ag1O1(1-)\ZNAMESKI\02-Jun-2 008\0\\#P Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/LANL2DZ Fr eq\\Ag1CORamTm1\\-1,1\Ag,0.0515434264,0.,-0.3402772929\C,-0.1601759468 ,0.,2.2739162057\O,0.8660399011,0.,2.8936393352\\Version=IA64L-G03RevE .01\HF=-259.0902875\RMSD=6.344e-09\RMSF=1.254e-05\ZeroPoint=0.0048143\ Thermal=0.0088806\Dipole=0.0480098,0.,1.7019227\DipoleDeriv=-0.7677472 ,0.,-0.0612305,0.,-0.8982355,0.,-0.0592718,0.,-0.7574289,0.0869421,0., 2.6935082,0.,0.0492442,0.,0.481451,0.,1.3708376,-0.3191948,0.,-2.63227 77,0.,-0.1510087,0.,-0.4221792,0.,-1.6134087\Polar=114.1719503,0.,115. 5207768,4.9507507,0.0000006,176.1764436\PolarDeriv=-2.4194025,0.,-1.03 97485,-15.100206,0.,-2.1028091,0.,-1.1373416,0.,0.,-11.0831262,0.,-7.4 735346,0.,-6.3542522,-0.7244122,0.,-16.1658153,45.6779847,0.,51.092448 2,13.2786994,0.,-11.1012467,0.,1.613,0.,0.,6.2234981,0.,31.1554439,0., 32.6595718,-7.1259749,0.,-5.6094114,-43.2585822,0.,-50.0526996,1.82150 66,0.,13.2040558,0.,-0.4756584,0.,0.,4.8596281,0.,-23.6819093,0.,-26.3 053196,7.850387,0.,21.7752267\HyperPolar=-94.5485228,0.,-40.3319674,-0 .0000068,-1237.3500047,-0.0000002,-1049.834529,-156.563812,-0.0000003, -2004.4655253\PG=CS [SG(C1Ag1O1)]\NImag=0\\0.00318158,0.,-0.00067999,0 .00008078,0.,0.00593631,-0.00736647,0.,0.01624500,0.61197372,0.,0.0006 8050,0.,0.,-0.00064033,0.00534295,0.,0.00730471,0.33374203,0.,0.210554 50,0.00418489,0.,-0.01632578,-0.60460724,0.,-0.33908498,0.60042235,0., -0.00000051,0.,0.,-0.00004017,0.,0.,0.00004068,-0.00542373,0.,-0.01324 102,-0.34998703,0.,-0.21785921,0.35541076,0.,0.23110023\\-0.00002882,0 .,0.00000298,0.00000989,0.,0.00000613,0.00001893,0.,-0.00000911\\\@ THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 03 at Mon Jun 2 10:28:39 2008.