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/356755/Gau-31892.inp -scrdir=/scratch/batch/356755/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 31893. 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=Ag1CORamm1.chk %mem=1400MW %nproc=4 Will use up to 4 processors via shared memory. --------------------------------------------------- #P B3LYP/LANL2DZ Opt nosymm Pop(Regular) Freq=Raman --------------------------------------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,15=1,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/28=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=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110,15=1/2; 6/19=2,28=1/1; 99/9=1/99; Leave Link 1 at Mon Jun 2 10:16:48 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ---------- Ag1CORamm1 ---------- 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 10:16:50 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 10:16:50 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.000000 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 10:16:52 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:16:52 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= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:16:53 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 10:16:53 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 1608.91172342482 Leave Link 401 at Mon Jun 2 10:16:54 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= -258.815419405331 Delta-E= 0.022672332776 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= 0.00D+00 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 10:16:55 2008, MaxMem= 1468006400 cpu: 5.5 (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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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 10:16:56 2008, MaxMem= 1468006400 cpu: 1.0 (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= 1142. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:16:57 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 10:16:57 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 10:16:59 2008, MaxMem= 1468006400 cpu: 3.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-6.11068437D-01 2.45065795D-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 10:16:59 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 0.000450 NO RMS Force 0.045015 0.000300 NO Maximum Displacement 0.148561 0.001800 NO RMS Displacement 0.125496 0.001200 NO Predicted change in Energy=-1.058484D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:17:00 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.008984 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 10:17:00 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 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:17:01 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= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:17:01 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 10:17:02 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= 1611.04599742664 Leave Link 401 at Mon Jun 2 10:17:02 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= -259.070025053135 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=-1.28D-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=11 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= 0.00D+00 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 10:17:04 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 10:17:05 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 10:17:05 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 10:17:07 2008, MaxMem= 1468006400 cpu: 3.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-5.52690952D-01-5.85974092D-13-1.04007414D-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 10:17:07 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 0.000450 NO RMS Force 0.020950 0.000300 NO Maximum Displacement 0.210137 0.001800 NO RMS Displacement 0.184222 0.001200 NO Predicted change in Energy=-3.619519D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:17:08 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 0.026483 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 10:17:08 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:17:08 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= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:17:08 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 10:17:09 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= 1613.74678660255 Leave Link 401 at Mon Jun 2 10:17:09 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 35520 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2146628. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467557428 LenX=1467557428 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -259.073570612596 DIIS: error= 1.36D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.073570612596 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= 0.225582418647 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= -259.073570612596 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= -0.237817978149 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= 0.002715100634 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= -259.086286782430 Delta-E= -0.003195710966 Rises=F Damp=F DIIS: error= 1.79D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.086286782430 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= -259.086487698543 Delta-E= -0.000200916112 Rises=F Damp=F DIIS: error= 7.45D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.086487698543 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= -259.086520717938 Delta-E= -0.000000019492 Rises=F Damp=F DIIS: error= 2.83D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.086520717938 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= -0.000000000729 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=-7.29D-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=-2.05D-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 10:17:10 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 10:17:12 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 10:17:12 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Mon Jun 2 10:17:14 2008, MaxMem= 1468006400 cpu: 3.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-4.81230997D-01-6.53788521D-12-3.21525483D-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 10:17:14 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 0.000450 NO RMS Force 0.023608 0.000300 NO Maximum Displacement 0.119150 0.001800 NO RMS Displacement 0.098174 0.001200 NO Predicted change in Energy=-1.391769D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:17:14 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.046103 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 10:17:14 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 70.8944509469 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:17:15 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 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= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:17:15 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 10:17:15 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 1614.60324290556 Leave Link 401 at Mon Jun 2 10:17:16 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 35520 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2146628. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467557428 LenX=1467557428 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -259.083328514519 DIIS: error= 7.19D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.083328514519 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= -0.002725569915 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= -0.002597034498 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= -259.089072723457 Delta-E= -0.000026924934 Rises=F Damp=F DIIS: error= 2.79D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.089072723457 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= -259.089076122141 Delta-E= -0.000003398684 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.089076122141 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= -259.089077133240 Delta-E= -0.000001011099 Rises=F Damp=F DIIS: error= 3.07D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.089077133240 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= -259.089077213920 Delta-E= -0.000000080680 Rises=F Damp=F DIIS: error= 2.02D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.089077213920 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= -259.089077215172 Delta-E= -0.000000001252 Rises=F Damp=F DIIS: error= 3.89D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.089077215172 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= -259.089077215196 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 5.69D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.089077215196 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=-2.39D-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=-4.55D-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=-7.279174074515D+02 EE= 2.314318258455D+02 Leave Link 502 at Mon Jun 2 10:17:17 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 10:17:18 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 10:17:18 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 10:17:20 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-4.27262856D-01-1.25552708D-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 10:17:20 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=-3.03410669D-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 0.000450 NO RMS Force 0.015608 0.000300 NO Maximum Displacement 0.116825 0.001800 NO RMS Displacement 0.089641 0.001200 NO Predicted change in Energy=-8.225739D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:17:21 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): 82.8988000 2.7053633 2.6198652 Leave Link 202 at Mon Jun 2 10:17:21 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 70.1513587018 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:17:21 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= 1107. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:17:22 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 10:17:22 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. 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= 1615.39122341033 Leave Link 401 at Mon Jun 2 10:17:23 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= -259.085304427719 DIIS: error= 6.45D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.085304427719 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= -259.087569864097 Delta-E= -0.002265436378 Rises=F Damp=T DIIS: error= 3.35D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.087569864097 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= -259.089482365305 Delta-E= -0.001912501207 Rises=F Damp=F DIIS: error= 4.53D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -259.089482365305 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= -259.086936719726 Delta-E= 0.002545645579 Rises=F Damp=F DIIS: error= 1.02D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -259.089482365305 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= -0.002903306398 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= -259.090086445232 Delta-E= -0.000246419108 Rises=F Damp=F DIIS: error= 6.48D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.090086445232 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= -259.090087009768 Delta-E= -0.000000564535 Rises=F Damp=F DIIS: error= 3.79D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.090087009768 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= -259.090087107840 Delta-E= -0.000000098072 Rises=F Damp=F DIIS: error= 2.33D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.090087107840 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= -259.090087109030 Delta-E= -0.000000001190 Rises=F Damp=F DIIS: error= 5.32D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.090087109030 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= -259.090087109073 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 9.96D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.090087109073 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=-4.35D-11 OVMax= 1.44D-06 Cycle 11 Pass 1 IDiag 1: E= -259.090087109075 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 8.28D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -259.090087109075 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=-1.82D-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= 1.665619057726D+02 PE=-7.265246777157D+02 EE= 2.307213261323D+02 Leave Link 502 at Mon Jun 2 10:17:24 2008, MaxMem= 1468006400 cpu: 4.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1107. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:17:25 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 10:17:25 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 10:17:27 2008, MaxMem= 1468006400 cpu: 3.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.73070796D-01-9.37852039D-15-1.62277164D-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 10:17:27 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=-6.76143349D-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 0.000450 NO RMS Force 0.002845 0.000300 NO Maximum Displacement 0.021484 0.001800 NO RMS Displacement 0.015485 0.001200 NO Predicted change in Energy=-3.844729D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:17:27 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 10:17:28 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 69.9121471133 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:17:28 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= 1107. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:17:29 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 10:17:29 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= 1615.60333081633 Leave Link 401 at Mon Jun 2 10:17:29 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= -0.000012619201 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= -259.090147801386 Delta-E= -0.000004364710 Rises=F Damp=F DIIS: error= 3.86D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -259.090147801386 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= -0.000004116537 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= -259.090152273760 Delta-E= -0.000000002981 Rises=F Damp=F DIIS: error= 4.04D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.090152273760 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= -0.000000001179 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= -259.090152274944 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.16D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.090152274944 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=-1.14D-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=-7.260541709394D+02 EE= 2.304814838310D+02 Leave Link 502 at Mon Jun 2 10:17:31 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 10:17:32 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 10:17:32 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 10:17:34 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.68199461D-01 5.20738138D-15-1.32904001D-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 10:17:34 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=-5.91304124D-05. Quartic linear search produced a step of 1.98162. Iteration 1 RMS(Cart)= 0.04631128 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 0.000450 NO RMS Force 0.001778 0.000300 NO Maximum Displacement 0.063752 0.001800 NO RMS Displacement 0.046349 0.001200 NO Predicted change in Energy=-7.422676D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:17:34 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): 84.9738023 2.5822984 2.5061385 Leave Link 202 at Mon Jun 2 10:17:35 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 69.1488069750 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:17:35 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= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:17:35 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 10:17:36 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= 1616.21601973245 Leave Link 401 at Mon Jun 2 10:17:36 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= -259.090094061357 DIIS: error= 9.27D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.090094061357 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= -259.090204232882 Delta-E= -0.000110171526 Rises=F Damp=F DIIS: error= 1.10D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.090204232882 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= -259.090217924566 Delta-E= -0.000013691683 Rises=F Damp=F DIIS: error= 1.02D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -259.090217924566 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= -259.090248722791 Delta-E= -0.000030798226 Rises=F Damp=F DIIS: error= 1.49D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.090248722791 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= -259.090250385446 Delta-E= -0.000001662654 Rises=F Damp=F DIIS: error= 5.24D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.090250385446 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= -259.090250635198 Delta-E= -0.000000249753 Rises=F Damp=F DIIS: error= 1.65D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.090250635198 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= -259.090250653355 Delta-E= -0.000000018157 Rises=F Damp=F DIIS: error= 8.21D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.090250653355 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= -259.090250658101 Delta-E= -0.000000004746 Rises=F Damp=F DIIS: error= 3.83D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.090250658101 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= -259.090250658111 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 5.36D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.090250658111 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=-1.09D-11 OVMax= 9.45D-07 Cycle 10 Pass 1 IDiag 1: E= -259.090250658112 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.14D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.090250658112 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=-2.84D-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= 1.665818506820D+02 PE=-7.245444251443D+02 EE= 2.297235168291D+02 Leave Link 502 at Mon Jun 2 10:17:38 2008, MaxMem= 1468006400 cpu: 4.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1102. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:17:39 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 10:17:39 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 10:17:41 2008, MaxMem= 1468006400 cpu: 3.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.58318356D-01-1.01497197D-15-6.88648847D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000077529 0.000000000 -0.000686450 2 6 -0.003049483 0.000000000 -0.001734398 3 8 0.003127012 0.000000000 0.002420848 ------------------------------------------------------------------- Cartesian Forces: Max 0.003127012 RMS 0.001777121 Leave Link 716 at Mon Jun 2 10:17:41 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003952668 RMS 0.002379661 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=-2.75170746D-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 0.000450 NO RMS Force 0.002380 0.000300 NO Maximum Displacement 0.040305 0.001800 NO RMS Displacement 0.029265 0.001200 NO Predicted change in Energy=-2.012594D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:17:42 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): 85.6693252 2.5261820 2.4538246 Leave Link 202 at Mon Jun 2 10:17:42 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 68.6326876291 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:17:42 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= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:17:43 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 10:17:43 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= 1616.59421046190 Leave Link 401 at Mon Jun 2 10:17:44 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= -259.090230142774 DIIS: error= 5.13D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.090230142774 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= -259.090270011854 Delta-E= -0.000039869080 Rises=F Damp=F DIIS: error= 4.29D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.090270011854 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= -259.090267906677 Delta-E= 0.000002105178 Rises=F Damp=F DIIS: error= 5.42D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -259.090270011854 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= -259.090279884031 Delta-E= -0.000011977354 Rises=F Damp=F DIIS: error= 5.79D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.090279884031 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= -259.090280108132 Delta-E= -0.000000224101 Rises=F Damp=F DIIS: error= 2.56D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.090280108132 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= -259.090280154629 Delta-E= -0.000000046496 Rises=F Damp=F DIIS: error= 9.93D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.090280154629 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= -259.090280162650 Delta-E= -0.000000008022 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.090280162650 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= -259.090280162873 Delta-E= -0.000000000222 Rises=F Damp=F DIIS: error= 3.06D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.090280162873 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=-2.22D-10 OVMax= 3.84D-06 Cycle 9 Pass 1 IDiag 1: E= -259.090280162884 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 4.48D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.090280162884 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=-1.16D-11 OVMax= 9.29D-07 Cycle 10 Pass 1 IDiag 1: E= -259.090280162885 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.83D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.090280162885 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=-7.96D-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= 1.665808384406D+02 PE=-7.235202015963D+02 EE= 2.292163953637D+02 Leave Link 502 at Mon Jun 2 10:17:45 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= 1098. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:17:46 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 10:17:46 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 10:17:48 2008, MaxMem= 1468006400 cpu: 3.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.53835226D-01 1.24825419D-15-4.28514037D-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 10:17:48 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=-4.32746961D-06. Quartic linear search produced a step of 0.50155. Iteration 1 RMS(Cart)= 0.01558375 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 0.000450 NO RMS Force 0.001428 0.000300 NO Maximum Displacement 0.021927 0.001800 NO RMS Displacement 0.015586 0.001200 NO Predicted change in Energy=-5.111790D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:17:49 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): 85.4688230 2.4973716 2.4264709 Leave Link 202 at Mon Jun 2 10:17:49 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 68.3422375946 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:17:49 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 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= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:17:50 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 10:17:50 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= 1616.79999726407 Leave Link 401 at Mon Jun 2 10:17:51 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= -259.090277357294 DIIS: error= 1.88D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.090277357294 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= -259.090284780313 Delta-E= -0.000007423019 Rises=F Damp=F DIIS: error= 1.60D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.090284780313 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= -259.090284800727 Delta-E= -0.000000020414 Rises=F Damp=F DIIS: error= 1.87D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -259.090284800727 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= -0.000001838959 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= -0.000000000065 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=-6.55D-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= 1.665786082304D+02 PE=-7.229443600325D+02 EE= 2.289332275183D+02 Leave Link 502 at Mon Jun 2 10:17:52 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 10:17:53 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 10:17:53 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 10:17:55 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.50697447D-01 8.61122682D-17-3.26232334D-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 0.000315522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000779344 RMS 0.000376679 Leave Link 716 at Mon Jun 2 10:17:55 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=-8.06132060D-07. Quartic linear search produced a step of 0.20706. Iteration 1 RMS(Cart)= 0.00250507 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 0.000450 NO RMS Force 0.000468 0.000300 NO Maximum Displacement 0.002821 0.001800 NO RMS Displacement 0.002505 0.001200 NO Predicted change in Energy=-5.940399D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:17:56 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): 85.1539699 2.4943693 2.4233824 Leave Link 202 at Mon Jun 2 10:17:56 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 68.3000433420 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:17:56 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= 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= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:17:57 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 10:17:57 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. Leave Link 401 at Mon Jun 2 10:17:57 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= -259.090285027180 DIIS: error= 1.79D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.090285027180 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= -259.090287389916 Delta-E= -0.000002362736 Rises=F Damp=F DIIS: error= 2.63D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.090287389916 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= -259.090287389916 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= -0.000000085365 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= -259.090287439528 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 4.26D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.090287439528 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=-1.77D-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=-2.27D-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= 1.665774902104D+02 PE=-7.228611890634D+02 EE= 2.288933680714D+02 Leave Link 502 at Mon Jun 2 10:17:59 2008, MaxMem= 1468006400 cpu: 3.7 (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= 1097. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:18:00 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 10:18:00 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 10:18:02 2008, MaxMem= 1468006400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.49971936D-01-2.58152006D-15-3.33630981D-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 10:18:02 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=-7.53239436D-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 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.001189 0.001800 YES RMS Displacement 0.001074 0.001200 YES Predicted change in Energy=-8.909074D-08 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) 1.1987 -DE/DX = 0.0001 ! ! A1 A(1,2,3) 116.5845 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 2 0.112 Angstoms. Leave Link 103 at Mon Jun 2 10:18:02 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): 85.1539699 2.4943693 2.4233824 Leave Link 202 at Mon Jun 2 10:18:02 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 -- -19.05155 -10.14331 -3.37417 -2.01365 -2.01124 Alpha occ. eigenvalues -- -2.01076 -0.96255 -0.37999 -0.27030 -0.26961 Alpha occ. eigenvalues -- -0.19780 -0.10135 -0.10098 -0.09877 -0.09875 Alpha occ. eigenvalues -- -0.09516 0.02744 Alpha virt. eigenvalues -- 0.11483 0.12292 0.13408 0.14517 0.15607 Alpha virt. eigenvalues -- 0.26336 0.26696 0.30865 0.35458 0.43194 Alpha virt. eigenvalues -- 0.48253 0.66413 0.73107 0.77165 0.78222 Alpha virt. eigenvalues -- 0.78972 0.80816 0.83663 0.86921 0.88131 Alpha virt. eigenvalues -- 0.96991 1.13220 1.81312 Molecular Orbital Coefficients 13 14 15 16 17 O O O O O EIGENVALUES -- -0.10098 -0.09877 -0.09875 -0.09516 0.02744 1 1 Ag 1S 0.00236 0.00000 -0.00007 0.00288 0.00013 2 2S 0.00128 0.00000 -0.00191 -0.04741 0.51279 3 3S -0.00671 0.00000 0.00066 -0.06884 0.46795 4 4PX -0.00077 0.00000 0.00038 -0.00220 -0.00364 5 4PY 0.00000 0.00052 0.00000 0.00000 0.00000 6 4PZ 0.00032 0.00000 0.00044 0.00905 0.00554 7 5PX -0.00100 0.00000 0.00039 0.00642 0.00133 8 5PY 0.00000 -0.00041 0.00000 0.00000 0.00000 9 5PZ 0.00229 0.00000 -0.00007 -0.03964 0.01614 10 6PX -0.00857 0.00000 0.00193 0.00505 0.01653 11 6PY 0.00000 0.00159 0.00000 0.00000 0.00000 12 6PZ -0.00802 0.00000 0.00069 -0.03236 -0.17059 13 7D 0 0.33156 0.00000 -0.06291 0.76663 -0.00311 14 7D+1 0.78606 0.00000 -0.10962 -0.33803 -0.02226 15 7D-1 0.00000 -0.09220 0.00000 0.00000 0.00000 16 7D+2 0.12625 0.00000 0.85601 0.01602 0.00791 17 7D-2 0.00000 0.86039 0.00000 0.00000 0.00000 18 8D 0 0.09812 0.00000 -0.01786 0.21557 0.00406 19 8D+1 0.22734 0.00000 -0.03071 -0.09633 -0.00639 20 8D-1 0.00000 -0.02610 0.00000 0.00000 0.00000 21 8D+2 0.03759 0.00000 0.25117 0.00444 -0.00043 22 8D-2 0.00000 0.25251 0.00000 0.00000 0.00000 23 2 C 1S 0.00286 0.00000 -0.00084 0.03813 0.03573 24 2S -0.01164 0.00000 0.00361 -0.08844 -0.07465 25 3S 0.01469 0.00000 -0.00602 -0.11617 -0.19339 26 4PX 0.00725 0.00000 -0.00543 0.11737 0.17872 27 4PY 0.00000 -0.00639 0.00000 0.00000 0.00000 28 4PZ 0.00073 0.00000 0.00299 0.02146 -0.13508 29 5PX 0.03726 0.00000 -0.01309 0.02525 0.09926 30 5PY 0.00000 -0.00980 0.00000 0.00000 0.00000 31 5PZ 0.01044 0.00000 0.00087 -0.04245 -0.06158 32 3 O 1S 0.00246 0.00000 -0.00038 -0.00642 -0.00178 33 2S -0.00389 0.00000 -0.00078 0.01852 0.00667 34 3S -0.02838 0.00000 0.01026 0.02351 0.00272 35 4PX -0.02467 0.00000 0.00333 -0.09870 -0.15099 36 4PY 0.00000 0.00745 0.00000 0.00000 0.00000 37 4PZ 0.05824 0.00000 -0.01104 0.03330 0.16596 38 5PX -0.00871 0.00000 0.00252 -0.04105 -0.09264 39 5PY 0.00000 0.00918 0.00000 0.00000 0.00000 40 5PZ 0.02535 0.00000 -0.00864 0.03709 0.11405 18 19 20 21 22 V V V V V EIGENVALUES -- 0.11483 0.12292 0.13408 0.14517 0.15607 1 1 Ag 1S 0.00000 -0.02717 -0.00483 0.00000 -0.00419 2 2S 0.00000 0.04447 0.00713 0.00000 0.16066 3 3S 0.00000 0.38106 0.08271 0.00000 0.25268 4 4PX 0.00000 0.00836 -0.06491 0.00000 -0.00301 5 4PY -0.05930 0.00000 0.00000 -0.03042 0.00000 6 4PZ 0.00000 0.09045 0.01177 0.00000 0.00283 7 5PX 0.00000 0.01195 0.01825 0.00000 0.05063 8 5PY 0.07647 0.00000 0.00000 -0.07315 0.00000 9 5PZ 0.00000 -0.11538 -0.01856 0.00000 -0.28490 10 6PX 0.00000 -0.15392 0.98968 0.00000 -0.14209 11 6PY 0.54889 0.00000 0.00000 0.88272 0.00000 12 6PZ 0.00000 -0.30172 0.05856 0.00000 1.20233 13 7D 0 0.00000 0.12054 0.02407 0.00000 0.10482 14 7D+1 0.00000 0.00003 0.00537 0.00000 -0.02256 15 7D-1 -0.07186 0.00000 0.00000 0.06887 0.00000 16 7D+2 0.00000 -0.00842 -0.00127 0.00000 0.00155 17 7D-2 0.01058 0.00000 0.00000 -0.00951 0.00000 18 8D 0 0.00000 0.05345 0.01398 0.00000 0.01502 19 8D+1 0.00000 0.00441 0.00320 0.00000 -0.00039 20 8D-1 -0.01399 0.00000 0.00000 0.01473 0.00000 21 8D+2 0.00000 0.00111 -0.00031 0.00000 -0.00076 22 8D-2 -0.00021 0.00000 0.00000 0.00031 0.00000 23 2 C 1S 0.00000 0.00404 -0.00820 0.00000 0.04533 24 2S 0.00000 -0.01846 0.01465 0.00000 -0.09675 25 3S 0.00000 0.04029 0.03400 0.00000 -0.42725 26 4PX 0.00000 -0.28016 -0.07493 0.00000 0.01205 27 4PY 0.47429 0.00000 0.00000 -0.47189 0.00000 28 4PZ 0.00000 0.47441 0.12276 0.00000 0.19476 29 5PX 0.00000 -0.22702 -0.09157 0.00000 -0.00398 30 5PY 0.33196 0.00000 0.00000 -0.39021 0.00000 31 5PZ 0.00000 0.40694 0.10156 0.00000 0.06418 32 3 O 1S 0.00000 -0.00476 0.01360 0.00000 0.01551 33 2S 0.00000 0.01343 -0.03937 0.00000 -0.03616 34 3S 0.00000 0.01289 -0.05699 0.00000 -0.08513 35 4PX 0.00000 0.19539 0.03009 0.00000 -0.01425 36 4PY -0.36800 0.00000 0.00000 0.26602 0.00000 37 4PZ 0.00000 -0.32444 -0.03990 0.00000 -0.10515 38 5PX 0.00000 0.18618 0.01599 0.00000 -0.05185 39 5PY -0.29170 0.00000 0.00000 0.24330 0.00000 40 5PZ 0.00000 -0.28176 -0.05275 0.00000 -0.08542 DENSITY MATRIX. 1 2 3 4 5 1 1 Ag 1S 1.98560 2 2S -0.01674 0.54708 3 3S 0.00785 0.49555 0.45609 4 4PX -0.00016 -0.00276 -0.00217 1.99550 5 4PY 0.00000 0.00000 0.00000 0.00000 1.99536 6 4PZ 0.00049 -0.00149 -0.00023 -0.00047 0.00000 7 5PX 0.00061 -0.00113 -0.00223 0.01278 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.01316 9 5PZ -0.00806 0.03179 0.02811 0.00099 0.00000 10 6PX -0.00028 0.01580 0.01469 -0.00285 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.00270 12 6PZ 0.00189 -0.16822 -0.15048 0.00174 0.00000 13 7D 0 0.00605 -0.04261 -0.09388 -0.00172 0.00000 14 7D+1 0.00226 0.00232 0.00792 0.00036 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 -0.00234 16 7D+2 0.00033 0.00412 0.00494 -0.00004 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00016 18 8D 0 -0.00227 -0.00468 -0.01986 -0.00026 0.00000 19 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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 0.52551 25 3S 0.00000 0.00000 -0.04270 0.39519 0.65853 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 -0.05322 -0.06955 35 4PX 0.00000 0.00000 -0.00272 0.04368 -0.01858 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00000 -0.00132 0.02097 -0.00076 38 5PX 0.00001 0.00000 -0.00078 0.00819 -0.03157 39 5PY 0.00000 0.00004 0.00000 0.00000 0.00000 40 5PZ 0.00002 0.00000 -0.00121 0.01182 0.00522 26 27 28 29 30 26 4PX 0.58130 27 4PY 0.00000 0.27478 28 4PZ 0.00000 0.00000 0.40955 29 5PX 0.03001 0.00000 0.00000 0.03582 30 5PY 0.00000 0.02883 0.00000 0.00000 0.01261 31 5PZ 0.00000 0.00000 0.01530 0.00000 0.00000 32 3 O 1S -0.00355 0.00000 -0.00124 -0.00003 0.00000 33 2S 0.04578 0.00000 0.01583 0.00279 0.00000 34 3S 0.01769 0.00000 0.00487 0.01359 0.00000 35 4PX 0.06278 0.00000 0.08434 0.00104 0.00000 36 4PY 0.00000 0.06993 0.00000 0.00000 0.01513 37 4PZ 0.08185 0.00000 0.00361 -0.00216 0.00000 38 5PX 0.00223 0.00000 0.02873 -0.00124 0.00000 39 5PY 0.00000 0.07402 0.00000 0.00000 0.02161 40 5PZ 0.02327 0.00000 0.01683 -0.00326 0.00000 31 32 33 34 35 31 5PZ 0.02708 32 3 O 1S 0.00016 2.11781 33 2S -0.00156 -0.07015 0.59630 34 3S 0.00340 -0.04513 0.41295 0.52389 35 4PX -0.00372 0.00000 0.00000 0.00000 0.87702 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.01142 0.00000 0.00000 0.00000 0.00000 38 5PX -0.00229 0.00000 0.00000 0.00000 0.13871 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.01068 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.79729 37 4PZ 0.00000 0.87470 38 5PX 0.00000 0.00000 0.10344 39 5PY 0.17451 0.00000 0.00000 0.14956 40 5PZ 0.00000 0.17295 0.00000 0.00000 0.14908 Gross orbital populations: 1 1 1 Ag 1S 1.99271 2 2S 0.91691 3 3S 0.77974 4 4PX 1.99766 5 4PY 1.99764 6 4PZ 1.99790 7 5PX 0.00657 8 5PY 0.00278 9 5PZ 0.05096 10 6PX 0.00395 11 6PY 0.00218 12 6PZ 0.11473 13 7D 0 1.64884 14 7D+1 1.68191 15 7D-1 1.67062 16 7D+2 1.68438 17 7D-2 1.68425 18 8D 0 0.30753 19 8D+1 0.31253 20 8D-1 0.31564 21 8D+2 0.31546 22 8D-2 0.31549 23 2 C 1S 1.99849 24 2S 0.90695 25 3S 0.88562 26 4PX 0.84457 27 4PY 0.44933 28 4PZ 0.62919 29 5PX 0.08769 30 5PY 0.08503 31 5PZ 0.10196 32 3 O 1S 1.99921 33 2S 0.98163 34 3S 0.81528 35 4PX 1.18166 36 4PY 1.05714 37 4PZ 1.15312 38 5PX 0.24699 39 5PY 0.41990 40 5PZ 0.35585 Condensed to atoms (all electrons): 1 2 3 1 Ag 19.701354 0.131358 -0.032330 2 C 0.131358 5.371109 0.486360 3 O -0.032330 0.486360 7.756760 Mulliken atomic charges: 1 1 Ag -0.800382 2 C 0.011172 3 O -0.210790 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.800382 2 C 0.011172 3 O -0.210790 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 477.3538 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8895 Y= 0.0000 Z= -0.0848 Tot= 0.8936 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6460 YY= -37.6763 ZZ= -52.4664 XY= 0.0000 XZ= -1.5177 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9502 YY= 5.9200 ZZ= -8.8702 XY= 0.0000 XZ= -1.5177 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.4885 YYY= 0.0000 ZZZ= -75.3859 XYY= -5.4357 XXY= 0.0000 XXZ= -21.5574 XZZ= -13.7936 YZZ= 0.0000 YYZ= -13.5495 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -103.4844 YYYY= -73.6571 ZZZZ= -700.2135 XXXY= 0.0000 XXXZ= -31.5235 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -56.4293 ZZZY= 0.0000 XXYY= -29.2196 XXZZ= -135.3893 YYZZ= -108.5330 XXYZ= 0.0000 YYXZ= -9.2507 ZZXY= 0.0000 N-N= 6.830004334201D+01 E-N=-7.228611902654D+02 KE= 1.665774902104D+02 Orbital energies and kinetic energies (alpha): 1 2 13 O -0.10098 3.33459 14 O -0.09877 3.34155 15 O -0.09875 3.34154 16 O -0.09516 3.24676 17 O 0.02744 0.61623 18 V 0.11483 1.07115 19 V 0.12292 1.34185 20 V 0.13408 0.14476 21 V 0.14517 0.80489 22 V 0.15607 0.34739 Total kinetic energy from orbitals= 1.665774902104D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:18:03 2008, MaxMem= 1468006400 cpu: 1.2 (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=2.62279926 R2=1.19873506 A1=116.5844826 1\1\GINC-CO-COMPUTE2\FOpt\RB3LYP\LANL2DZ\C1Ag1O1(1-)\ZNAMESKI\02-Jun-2 008\0\\#P B3LYP/LANL2DZ Opt nosymm Pop(Regular) Freq=Raman\\Ag1CORamm1 \\-1,1\Ag,0.05120677,0.,-0.3407436393\C,-0.1596058858,0.,2.2735696489\ O,0.8658064965,0.,2.8944522384\\Version=IA64L-G03RevE.01\HF=-259.09028 74\RMSD=8.788e-09\RMSF=7.202e-05\Thermal=0.\Dipole=0.0475431,0.,1.7030 608\PG=CS [SG(C1Ag1O1)]\\@ BE CAREFUL NOT TO BECOME TOO GOOD OF A SONGBIRD OR THEY'LL THROW YOU INTO A CAGE. -- SNOOPY TO WOODSTOCK Leave Link 9999 at Mon Jun 2 10:18:03 2008, MaxMem= 1468006400 cpu: 0.1 Job cpu time: 0 days 0 hours 0 minutes 54.5 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon Jun 2 10:18:03 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 ----------------------------------------------------------------- 1/10=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=-5/1,2,3; 4/5=1,7=1,69=2/1; 5/5=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=-5/1,2,3; 4/5=5,7=1,16=3,69=2/1; 5/5=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 10:18:04 2008, MaxMem= 1468006400 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ---------- Ag1CORamm1 ---------- Redundant internal coordinates taken from checkpoint file: Ag1CORamm1.chk Charge = -1 Multiplicity = 1 Ag,0,0.05120677,0.,-0.3407436393 C,0,-0.1596058858,0.,2.2735696489 O,0,0.8658064965,0.,2.8944522384 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 10:18:04 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) 1.1987 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 116.5845 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 10:18:04 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 10:18:04 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 0.051207 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): 85.1539699 2.4943693 2.4233824 Leave Link 202 at Mon Jun 2 10:18:05 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 68.3000433420 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:18:05 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= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:18:06 2008, MaxMem= 1468006400 cpu: 1.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 10:18:06 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the checkpoint file: Ag1CORamm1.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Jun 2 10:18:06 2008, MaxMem= 1468006400 cpu: 0.3 (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= -259.090287439528 DIIS: error= 2.06D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.090287439528 IErMin= 1 ErrMin= 2.06D-09 ErrMax= 2.06D-09 EMaxC= 1.00D-01 BMatC= 1.10D-16 BMatP= 1.10D-16 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=1.99D-09 MaxDP=1.77D-08 OVMax= 6.23D-08 SCF Done: E(RB+HF-LYP) = -259.090287440 A.U. after 1 cycles Convg = 0.1986D-08 -V/T = 2.5554 S**2 = 0.0000 KE= 1.665774900366D+02 PE=-7.228611900915D+02 EE= 2.288933692734D+02 Leave Link 502 at Mon Jun 2 10:18:07 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 0.87391924D-01 Leave Link 801 at Mon Jun 2 10:18:08 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 10:18:09 2008, MaxMem= 1468006400 cpu: 1.9 (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 10:18:09 2008, MaxMem= 1468006400 cpu: 0.0 (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 10:18:11 2008, MaxMem= 1468006400 cpu: 4.9 (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= 1.09D-15 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 135.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 10:18:12 2008, MaxMem= 1468006400 cpu: 3.8 (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 -- -19.05155 -10.14331 -3.37417 -2.01365 -2.01124 Alpha occ. eigenvalues -- -2.01076 -0.96255 -0.37999 -0.27030 -0.26961 Alpha occ. eigenvalues -- -0.19780 -0.10135 -0.10098 -0.09877 -0.09875 Alpha occ. eigenvalues -- -0.09516 0.02744 Alpha virt. eigenvalues -- 0.11483 0.12292 0.13408 0.14517 0.15607 Alpha virt. eigenvalues -- 0.26336 0.26696 0.30865 0.35458 0.43194 Alpha virt. eigenvalues -- 0.48253 0.66413 0.73107 0.77165 0.78222 Alpha virt. eigenvalues -- 0.78972 0.80816 0.83663 0.86921 0.88131 Alpha virt. eigenvalues -- 0.96991 1.13220 1.81312 Molecular Orbital Coefficients 13 14 15 16 17 O O O O O EIGENVALUES -- -0.10098 -0.09877 -0.09875 -0.09516 0.02744 1 1 Ag 1S 0.00236 0.00000 -0.00007 0.00288 0.00013 2 2S 0.00128 0.00000 -0.00191 -0.04741 0.51279 3 3S -0.00671 0.00000 0.00066 -0.06884 0.46795 4 4PX -0.00077 0.00000 0.00038 -0.00220 -0.00364 5 4PY 0.00000 0.00052 0.00000 0.00000 0.00000 6 4PZ 0.00032 0.00000 0.00044 0.00905 0.00554 7 5PX -0.00100 0.00000 0.00039 0.00642 0.00133 8 5PY 0.00000 -0.00041 0.00000 0.00000 0.00000 9 5PZ 0.00229 0.00000 -0.00007 -0.03964 0.01614 10 6PX -0.00857 0.00000 0.00193 0.00505 0.01653 11 6PY 0.00000 0.00159 0.00000 0.00000 0.00000 12 6PZ -0.00802 0.00000 0.00069 -0.03236 -0.17059 13 7D 0 0.33156 0.00000 -0.06291 0.76663 -0.00311 14 7D+1 0.78606 0.00000 -0.10962 -0.33803 -0.02226 15 7D-1 0.00000 -0.09220 0.00000 0.00000 0.00000 16 7D+2 0.12625 0.00000 0.85601 0.01602 0.00791 17 7D-2 0.00000 0.86039 0.00000 0.00000 0.00000 18 8D 0 0.09812 0.00000 -0.01786 0.21557 0.00406 19 8D+1 0.22734 0.00000 -0.03071 -0.09633 -0.00639 20 8D-1 0.00000 -0.02610 0.00000 0.00000 0.00000 21 8D+2 0.03759 0.00000 0.25117 0.00444 -0.00043 22 8D-2 0.00000 0.25251 0.00000 0.00000 0.00000 23 2 C 1S 0.00286 0.00000 -0.00084 0.03813 0.03573 24 2S -0.01164 0.00000 0.00361 -0.08844 -0.07465 25 3S 0.01469 0.00000 -0.00602 -0.11617 -0.19339 26 4PX 0.00725 0.00000 -0.00543 0.11737 0.17872 27 4PY 0.00000 -0.00639 0.00000 0.00000 0.00000 28 4PZ 0.00073 0.00000 0.00299 0.02146 -0.13508 29 5PX 0.03726 0.00000 -0.01309 0.02525 0.09926 30 5PY 0.00000 -0.00980 0.00000 0.00000 0.00000 31 5PZ 0.01044 0.00000 0.00087 -0.04245 -0.06158 32 3 O 1S 0.00246 0.00000 -0.00038 -0.00642 -0.00178 33 2S -0.00389 0.00000 -0.00078 0.01852 0.00667 34 3S -0.02838 0.00000 0.01026 0.02351 0.00272 35 4PX -0.02467 0.00000 0.00333 -0.09870 -0.15099 36 4PY 0.00000 0.00745 0.00000 0.00000 0.00000 37 4PZ 0.05824 0.00000 -0.01104 0.03330 0.16596 38 5PX -0.00871 0.00000 0.00252 -0.04105 -0.09264 39 5PY 0.00000 0.00918 0.00000 0.00000 0.00000 40 5PZ 0.02535 0.00000 -0.00864 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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 0.12695 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 0.00037 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00097 28 4PZ 0.00000 0.00000 0.00597 0.00014 0.00000 29 5PX 0.00003 0.00000 0.00078 0.00298 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 0.52551 25 3S 0.00000 0.00000 -0.04270 0.39519 0.65853 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 -0.05322 -0.06955 35 4PX 0.00000 0.00000 -0.00272 0.04368 -0.01858 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00000 -0.00132 0.02097 -0.00076 38 5PX 0.00001 0.00000 -0.00078 0.00819 -0.03157 39 5PY 0.00000 0.00004 0.00000 0.00000 0.00000 40 5PZ 0.00002 0.00000 -0.00121 0.01182 0.00522 26 27 28 29 30 26 4PX 0.58130 27 4PY 0.00000 0.27478 28 4PZ 0.00000 0.00000 0.40955 29 5PX 0.03001 0.00000 0.00000 0.03582 30 5PY 0.00000 0.02883 0.00000 0.00000 0.01261 31 5PZ 0.00000 0.00000 0.01530 0.00000 0.00000 32 3 O 1S -0.00355 0.00000 -0.00124 -0.00003 0.00000 33 2S 0.04578 0.00000 0.01583 0.00279 0.00000 34 3S 0.01769 0.00000 0.00487 0.01359 0.00000 35 4PX 0.06278 0.00000 0.08434 0.00104 0.00000 36 4PY 0.00000 0.06993 0.00000 0.00000 0.01513 37 4PZ 0.08185 0.00000 0.00361 -0.00216 0.00000 38 5PX 0.00223 0.00000 0.02873 -0.00124 0.00000 39 5PY 0.00000 0.07402 0.00000 0.00000 0.02161 40 5PZ 0.02327 0.00000 0.01683 -0.00326 0.00000 31 32 33 34 35 31 5PZ 0.02708 32 3 O 1S 0.00016 2.11781 33 2S -0.00156 -0.07015 0.59630 34 3S 0.00340 -0.04513 0.41295 0.52389 35 4PX -0.00372 0.00000 0.00000 0.00000 0.87702 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.01142 0.00000 0.00000 0.00000 0.00000 38 5PX -0.00229 0.00000 0.00000 0.00000 0.13871 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.01068 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.79729 37 4PZ 0.00000 0.87470 38 5PX 0.00000 0.00000 0.10344 39 5PY 0.17451 0.00000 0.00000 0.14956 40 5PZ 0.00000 0.17295 0.00000 0.00000 0.14908 Gross orbital populations: 1 1 1 Ag 1S 1.99271 2 2S 0.91691 3 3S 0.77974 4 4PX 1.99766 5 4PY 1.99764 6 4PZ 1.99790 7 5PX 0.00657 8 5PY 0.00278 9 5PZ 0.05096 10 6PX 0.00395 11 6PY 0.00218 12 6PZ 0.11473 13 7D 0 1.64884 14 7D+1 1.68191 15 7D-1 1.67062 16 7D+2 1.68438 17 7D-2 1.68425 18 8D 0 0.30753 19 8D+1 0.31253 20 8D-1 0.31564 21 8D+2 0.31546 22 8D-2 0.31549 23 2 C 1S 1.99849 24 2S 0.90695 25 3S 0.88562 26 4PX 0.84457 27 4PY 0.44933 28 4PZ 0.62919 29 5PX 0.08769 30 5PY 0.08503 31 5PZ 0.10196 32 3 O 1S 1.99921 33 2S 0.98163 34 3S 0.81528 35 4PX 1.18166 36 4PY 1.05714 37 4PZ 1.15312 38 5PX 0.24699 39 5PY 0.41990 40 5PZ 0.35585 Condensed to atoms (all electrons): 1 2 3 1 Ag 19.701354 0.131358 -0.032330 2 C 0.131358 5.371109 0.486360 3 O -0.032330 0.486360 7.756760 Mulliken atomic charges: 1 1 Ag -0.800382 2 C 0.011172 3 O -0.210790 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.800382 2 C 0.011172 3 O -0.210790 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 Ag -0.807941 2 C 0.503483 3 O -0.695542 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.807941 2 C 0.503483 3 O -0.695542 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 477.3538 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8895 Y= 0.0000 Z= -0.0848 Tot= 0.8936 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6460 YY= -37.6763 ZZ= -52.4664 XY= 0.0000 XZ= -1.5177 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9502 YY= 5.9200 ZZ= -8.8702 XY= 0.0000 XZ= -1.5177 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.4885 YYY= 0.0000 ZZZ= -75.3859 XYY= -5.4357 XXY= 0.0000 XXZ= -21.5574 XZZ= -13.7936 YZZ= 0.0000 YYZ= -13.5495 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -103.4844 YYYY= -73.6571 ZZZZ= -700.2134 XXXY= 0.0000 XXXZ= -31.5235 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -56.4293 ZZZY= 0.0000 XXYY= -29.2196 XXZZ= -135.3893 YYZZ= -108.5330 XXYZ= 0.0000 YYXZ= -9.2507 ZZXY= 0.0000 N-N= 6.830004334201D+01 E-N=-7.228611897621D+02 KE= 1.665774900366D+02 Orbital energies and kinetic energies (alpha): 1 2 13 O -0.10098 3.33459 14 O -0.09877 3.34155 15 O -0.09875 3.34154 16 O -0.09516 3.24676 17 O 0.02744 0.61623 18 V 0.11483 1.07115 19 V 0.12292 1.34185 20 V 0.13408 0.14476 21 V 0.14517 0.80489 22 V 0.15607 0.34739 Total kinetic energy from orbitals= 1.665774900366D+02 Exact polarizability: 114.192 0.000 115.543 4.991 0.000 176.211 Approx polarizability: 157.502 0.000 150.130 10.872 0.000 374.598 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:18:13 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 10:18:15 2008, MaxMem= 1468006400 cpu: 3.6 (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 10:18:16 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 10:18:21 2008, MaxMem= 1468006400 cpu: 11.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.49971902D-01 5.81666141D-15-3.33623694D-02 Polarizability= 1.14191861D+02 5.83084873D-08 1.15542683D+02 4.99107565D+00 6.31650283D-07 1.76211448D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000052515 0.000000000 0.000002701 2 6 -0.000168738 0.000000000 -0.000032245 3 8 0.000116223 0.000000000 0.000029544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168738 RMS 0.000072002 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.318025D-02 2 0.000000D+00 -0.678927D-03 3 0.632812D-04 0.000000D+00 0.591165D-02 4 -0.735639D-02 0.000000D+00 0.162424D-01 0.611517D+00 5 0.000000D+00 0.691317D-03 0.000000D+00 0.000000D+00 -0.729067D-03 6 0.535707D-02 0.000000D+00 0.731223D-02 0.334452D+00 0.000000D+00 7 0.417614D-02 0.000000D+00 -0.163056D-01 -0.604161D+00 0.000000D+00 8 0.000000D+00 -0.123905D-04 0.000000D+00 0.000000D+00 0.377503D-04 9 -0.542035D-02 0.000000D+00 -0.132239D-01 -0.350694D+00 0.000000D+00 6 7 8 9 6 0.211483D+00 7 -0.339809D+00 0.599985D+00 8 0.000000D+00 0.000000D+00 -0.253598D-04 9 -0.218796D+00 0.356114D+00 0.000000D+00 0.232020D+00 Force constants in internal coordinates: 1 2 3 1 0.566087D-02 2 0.210327D-01 0.816842D+00 3 0.440681D-02 0.456354D-02 0.783661D-01 Leave Link 716 at Mon Jun 2 10:18:21 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 10:18:22 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 68.3000433420 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:18:22 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 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= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:18:23 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 68.3248327647 hartrees. Leave Link 303 at Mon Jun 2 10:18:23 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Jun 2 10:18:23 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= -259.090948790577 DIIS: error= 9.41D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.090948790577 IErMin= 1 ErrMin= 9.41D-04 ErrMax= 9.41D-04 EMaxC= 1.00D-01 BMatC= 2.80D-05 BMatP= 2.80D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.41D-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= 3.07D-02 Cycle 2 Pass 1 IDiag 1: E= -259.091034763181 Delta-E= -0.000085972604 Rises=F Damp=F DIIS: error= 1.46D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.091034763181 IErMin= 1 ErrMin= 9.41D-04 ErrMax= 1.46D-03 EMaxC= 1.00D-01 BMatC= 8.10D-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=-8.60D-05 OVMax= 8.77D-03 Cycle 3 Pass 1 IDiag 1: E= -259.091036326533 Delta-E= -0.000001563351 Rises=F Damp=F DIIS: error= 2.00D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -259.091036326533 IErMin= 1 ErrMin= 9.41D-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=-1.56D-06 OVMax= 4.79D-03 Cycle 4 Pass 1 IDiag 1: E= -259.091137764050 Delta-E= -0.000101437517 Rises=F Damp=F DIIS: error= 6.15D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.091137764050 IErMin= 4 ErrMin= 6.15D-04 ErrMax= 6.15D-04 EMaxC= 1.00D-01 BMatC= 1.58D-05 BMatP= 2.80D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.15D-03 Coeff-Com: -0.274D-02 0.163D+00 0.290D+00 0.550D+00 Coeff-En: 0.000D+00 0.000D+00 0.144D+00 0.856D+00 Coeff: -0.272D-02 0.162D+00 0.289D+00 0.552D+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= -259.091151521628 Delta-E= -0.000013757578 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.091151521628 IErMin= 5 ErrMin= 1.13D-04 ErrMax= 1.13D-04 EMaxC= 1.00D-01 BMatC= 5.07D-07 BMatP= 1.58D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 Coeff-Com: -0.315D-01 0.629D-01 0.177D+00 0.409D+00 0.383D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.315D-01 0.628D-01 0.176D+00 0.408D+00 0.384D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.73D-05 MaxDP=2.64D-04 DE=-1.38D-05 OVMax= 1.19D-03 Cycle 6 Pass 1 IDiag 1: E= -259.091152633776 Delta-E= -0.000001112148 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.091152633776 IErMin= 6 ErrMin= 1.19D-05 ErrMax= 1.19D-05 EMaxC= 1.00D-01 BMatC= 7.26D-09 BMatP= 5.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.912D-02-0.182D-02 0.195D-01 0.697D-01 0.128D+00 0.794D+00 Coeff: -0.912D-02-0.182D-02 0.195D-01 0.697D-01 0.128D+00 0.794D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.97D-06 MaxDP=9.10D-05 DE=-1.11D-06 OVMax= 1.46D-04 Cycle 7 Pass 1 IDiag 1: E= -259.091152650306 Delta-E= -0.000000016530 Rises=F Damp=F DIIS: error= 7.80D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.091152650306 IErMin= 7 ErrMin= 7.80D-06 ErrMax= 7.80D-06 EMaxC= 1.00D-01 BMatC= 1.60D-09 BMatP= 7.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-02-0.870D-02-0.977D-02-0.752D-02 0.271D-01 0.429D+00 Coeff-Com: 0.571D+00 Coeff: -0.143D-02-0.870D-02-0.977D-02-0.752D-02 0.271D-01 0.429D+00 Coeff: 0.571D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=2.09D-05 DE=-1.65D-08 OVMax= 3.77D-05 Cycle 8 Pass 1 IDiag 1: E= -259.091152652235 Delta-E= -0.000000001929 Rises=F Damp=F DIIS: error= 9.43D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.091152652235 IErMin= 8 ErrMin= 9.43D-07 ErrMax= 9.43D-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: -0.182D-05-0.206D-02-0.282D-02-0.399D-02-0.161D-02 0.735D-01 Coeff-Com: 0.155D+00 0.782D+00 Coeff: -0.182D-05-0.206D-02-0.282D-02-0.399D-02-0.161D-02 0.735D-01 Coeff: 0.155D+00 0.782D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.93D-07 MaxDP=4.08D-06 DE=-1.93D-09 OVMax= 1.54D-05 Cycle 9 Pass 1 IDiag 1: E= -259.091152652334 Delta-E= -0.000000000098 Rises=F Damp=F DIIS: error= 3.92D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.091152652334 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 0.391D-03-0.879D-02 Coeff-Com: -0.636D-02 0.137D+00 0.878D+00 Coeff: 0.604D-04 0.272D-04 0.205D-04-0.389D-03 0.391D-03-0.879D-02 Coeff: -0.636D-02 0.137D+00 0.878D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=9.18D-07 DE=-9.85D-11 OVMax= 3.41D-06 Cycle 10 Pass 1 IDiag 1: E= -259.091152652345 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 9.71D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.091152652345 IErMin=10 ErrMin= 9.71D-09 ErrMax= 9.71D-09 EMaxC= 1.00D-01 BMatC= 7.07D-15 BMatP= 4.78D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.310D-05 0.154D-04 0.305D-04 0.771D-04-0.149D-04-0.503D-03 Coeff-Com: -0.191D-02-0.717D-02-0.166D-01 0.103D+01 Coeff: -0.310D-05 0.154D-04 0.305D-04 0.771D-04-0.149D-04-0.503D-03 Coeff: -0.191D-02-0.717D-02-0.166D-01 0.103D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.42D-09 MaxDP=5.05D-08 DE=-1.09D-11 OVMax= 1.20D-07 SCF Done: E(RB+HF-LYP) = -259.091152652 A.U. after 10 cycles Convg = 0.5422D-08 -V/T = 2.5554 S**2 = 0.0000 KE= 1.665786966890D+02 PE=-7.228880004427D+02 EE= 2.288933183367D+02 Leave Link 502 at Mon Jun 2 10:18:25 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 0.87562322D-01 Leave Link 801 at Mon Jun 2 10:18:25 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 10:18:26 2008, MaxMem= 1468006400 cpu: 1.6 (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 10:18:26 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 10:18:28 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= 4.81D-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 0.113847D+03 2 0.000000D+00 0.115388D+03 3 0.265713D+01 0.000000D+00 0.175807D+03 Isotropic polarizability for W= 0.000000 135.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 10:18:29 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 -- -19.05245 -10.14454 -3.37468 -2.01417 -2.01176 Alpha occ. eigenvalues -- -2.01127 -0.96365 -0.38162 -0.27146 -0.27085 Alpha occ. eigenvalues -- -0.19820 -0.10189 -0.10150 -0.09927 -0.09926 Alpha occ. eigenvalues -- -0.09566 0.02688 Alpha virt. eigenvalues -- 0.11444 0.12273 0.13347 0.14466 0.15593 Alpha virt. eigenvalues -- 0.26337 0.26661 0.30805 0.35429 0.43225 Alpha virt. eigenvalues -- 0.48249 0.66391 0.72890 0.77116 0.78171 Alpha virt. eigenvalues -- 0.78926 0.80737 0.83572 0.86814 0.88005 Alpha virt. eigenvalues -- 0.96877 1.13195 1.81181 Condensed to atoms (all electrons): 1 2 3 1 Ag 19.704453 0.131690 -0.033249 2 C 0.131690 5.363236 0.486000 3 O -0.033249 0.486000 7.763430 Mulliken atomic charges: 1 1 Ag -0.802893 2 C 0.019074 3 O -0.216181 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.802893 2 C 0.019074 3 O -0.216181 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 Ag -0.805929 2 C 0.478697 3 O -0.672768 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.805929 2 C 0.478697 3 O -0.672768 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 477.4913 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4376 Y= 0.0000 Z= -0.1031 Tot= 1.4413 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8445 YY= -37.7054 ZZ= -52.4238 XY= 0.0000 XZ= -1.2040 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8134 YY= 5.9525 ZZ= -8.7659 XY= 0.0000 XZ= -1.2040 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.5592 YYY= 0.0000 ZZZ= -75.6175 XYY= -6.4543 XXY= 0.0000 XXZ= -21.5837 XZZ= -15.3521 YZZ= 0.0000 YYZ= -13.5932 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.0319 YYYY= -73.9622 ZZZZ= -699.8560 XXXY= 0.0000 XXXZ= -28.6169 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -54.4227 ZZZY= 0.0000 XXYY= -29.6967 XXZZ= -135.8754 YYZZ= -108.4632 XXYZ= 0.0000 YYXZ= -8.2781 ZZXY= 0.0000 N-N= 6.832483276467D+01 E-N=-7.228880005116D+02 KE= 1.665786966890D+02 Exact polarizability: 113.847 0.000 115.388 2.657 0.000 175.807 Approx polarizability: 157.222 0.000 149.977 4.722 0.000 372.823 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:18:30 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-5.65610327D-01-3.50768200D-15-4.05575405D-02 Polarizability= 1.13847058D+02 2.49497063D-09 1.15388469D+02 2.65713034D+00 5.74873416D-10 1.75806704D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.001500788 0.000000000 0.000101761 2 6 -0.000252023 0.000000000 -0.000886452 3 8 0.000640962 0.000000000 0.000784691 ------------------------------------------------------------------- Cartesian Forces: Max 0.001500788 RMS 0.000678119 Leave Link 716 at Mon Jun 2 10:18:30 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 10:18:31 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 68.3000433420 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:18:31 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= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:18:32 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 68.2752539193 hartrees. Leave Link 303 at Mon Jun 2 10:18:32 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 10:18:32 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= -259.089626088479 DIIS: error= 9.41D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.089626088479 IErMin= 1 ErrMin= 9.41D-04 ErrMax= 9.41D-04 EMaxC= 1.00D-01 BMatC= 2.80D-05 BMatP= 2.80D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.41D-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= -259.089710280028 Delta-E= -0.000084191549 Rises=F Damp=F DIIS: error= 1.50D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.089710280028 IErMin= 1 ErrMin= 9.41D-04 ErrMax= 1.50D-03 EMaxC= 1.00D-01 BMatC= 8.41D-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: 0.363D+00 0.637D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=4.65D-04 MaxDP=4.97D-03 DE=-8.42D-05 OVMax= 8.82D-03 Cycle 3 Pass 1 IDiag 1: E= -259.089710579436 Delta-E= -0.000000299408 Rises=F Damp=F DIIS: error= 2.02D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -259.089710579436 IErMin= 1 ErrMin= 9.41D-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: 0.300D+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=-2.99D-07 OVMax= 4.79D-03 Cycle 4 Pass 1 IDiag 1: E= -259.089815188028 Delta-E= -0.000104608592 Rises=F Damp=F DIIS: error= 6.02D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.089815188028 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: -0.540D-02 0.158D+00 0.287D+00 0.561D+00 Coeff-En: 0.000D+00 0.000D+00 0.143D+00 0.857D+00 Coeff: -0.536D-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= 3.03D-03 Cycle 5 Pass 1 IDiag 1: E= -259.089829137216 Delta-E= -0.000013949188 Rises=F Damp=F DIIS: error= 9.83D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.089829137216 IErMin= 5 ErrMin= 9.83D-05 ErrMax= 9.83D-05 EMaxC= 1.00D-01 BMatC= 4.58D-07 BMatP= 1.56D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-01 0.618D-01 0.174D+00 0.410D+00 0.386D+00 Coeff: -0.315D-01 0.618D-01 0.174D+00 0.410D+00 0.386D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=3.53D-05 MaxDP=2.44D-04 DE=-1.39D-05 OVMax= 1.10D-03 Cycle 6 Pass 1 IDiag 1: E= -259.089830091102 Delta-E= -0.000000953886 Rises=F Damp=F DIIS: error= 8.60D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.089830091102 IErMin= 6 ErrMin= 8.60D-06 ErrMax= 8.60D-06 EMaxC= 1.00D-01 BMatC= 5.16D-09 BMatP= 4.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.409D-02-0.145D-01-0.116D-01-0.128D-02 0.886D-01 0.943D+00 Coeff: -0.409D-02-0.145D-01-0.116D-01-0.128D-02 0.886D-01 0.943D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=8.60D-06 MaxDP=1.09D-04 DE=-9.54D-07 OVMax= 2.02D-04 Cycle 7 Pass 1 IDiag 1: E= -259.089830109895 Delta-E= -0.000000018793 Rises=F Damp=F DIIS: error= 2.71D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.089830109895 IErMin= 7 ErrMin= 2.71D-06 ErrMax= 2.71D-06 EMaxC= 1.00D-01 BMatC= 2.78D-10 BMatP= 5.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-02-0.706D-02-0.745D-02-0.674D-02 0.248D-01 0.392D+00 Coeff-Com: 0.606D+00 Coeff: -0.108D-02-0.706D-02-0.745D-02-0.674D-02 0.248D-01 0.392D+00 Coeff: 0.606D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=1.28D-05 DE=-1.88D-08 OVMax= 3.73D-05 Cycle 8 Pass 1 IDiag 1: E= -259.089830110611 Delta-E= -0.000000000716 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.089830110611 IErMin= 8 ErrMin= 1.02D-06 ErrMax= 1.02D-06 EMaxC= 1.00D-01 BMatC= 4.94D-11 BMatP= 2.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.370D-04-0.185D-02-0.254D-02-0.417D-02 0.156D-02 0.710D-01 Coeff-Com: 0.307D+00 0.629D+00 Coeff: 0.370D-04-0.185D-02-0.254D-02-0.417D-02 0.156D-02 0.710D-01 Coeff: 0.307D+00 0.629D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.52D-07 MaxDP=1.76D-06 DE=-7.16D-10 OVMax= 4.77D-06 Cycle 9 Pass 1 IDiag 1: E= -259.089830110678 Delta-E= -0.000000000067 Rises=F Damp=F DIIS: error= 2.75D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.089830110678 IErMin= 9 ErrMin= 2.75D-07 ErrMax= 2.75D-07 EMaxC= 1.00D-01 BMatC= 3.00D-12 BMatP= 4.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.658D-04 0.212D-04-0.241D-04-0.430D-03 0.287D-03-0.106D-01 Coeff-Com: 0.350D-01 0.113D+00 0.863D+00 Coeff: 0.658D-04 0.212D-04-0.241D-04-0.430D-03 0.287D-03-0.106D-01 Coeff: 0.350D-01 0.113D+00 0.863D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=9.51D-08 MaxDP=7.32D-07 DE=-6.68D-11 OVMax= 2.63D-06 Cycle 10 Pass 1 IDiag 1: E= -259.089830110685 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.10D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.089830110685 IErMin=10 ErrMin= 2.10D-08 ErrMax= 2.10D-08 EMaxC= 1.00D-01 BMatC= 1.44D-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 0.933D-04-0.615D-04-0.789D-03 Coeff-Com: -0.547D-02-0.116D-01 0.131D-02 0.102D+01 Coeff: -0.292D-05 0.189D-04 0.354D-04 0.933D-04-0.615D-04-0.789D-03 Coeff: -0.547D-02-0.116D-01 0.131D-02 0.102D+01 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=1.31D-07 DE=-6.42D-12 OVMax= 3.19D-07 Cycle 11 Pass 1 IDiag 1: E= -259.089830110685 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.43D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -259.089830110685 IErMin=11 ErrMin= 6.43D-09 ErrMax= 6.43D-09 EMaxC= 1.00D-01 BMatC= 1.63D-15 BMatP= 1.44D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-05 0.568D-06 0.244D-05 0.898D-05 0.283D-04 0.808D-04 Coeff-Com: -0.108D-02-0.360D-02-0.145D-01 0.647D-01 0.954D+00 Coeff: -0.111D-05 0.568D-06 0.244D-05 0.898D-05 0.283D-04 0.808D-04 Coeff: -0.108D-02-0.360D-02-0.145D-01 0.647D-01 0.954D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.11D-09 MaxDP=1.83D-08 DE= 0.00D+00 OVMax= 5.59D-08 SCF Done: E(RB+HF-LYP) = -259.089830111 A.U. after 11 cycles Convg = 0.2107D-08 -V/T = 2.5554 S**2 = 0.0000 KE= 1.665766684179D+02 PE=-7.228244948446D+02 EE= 2.288827423966D+02 Leave Link 502 at Mon Jun 2 10:18:34 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 0.87327128D-01 Leave Link 801 at Mon Jun 2 10:18:34 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 10:18:35 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 10:18:35 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 10:18:37 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 3.66D-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 0.114215D+03 2 0.000000D+00 0.115572D+03 3 0.734997D+01 0.000000D+00 0.176403D+03 Isotropic polarizability for W= 0.000000 135.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 10:18:39 2008, MaxMem= 1468006400 cpu: 3.1 (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 -- -19.05103 -10.14243 -3.37399 -2.01347 -2.01106 Alpha occ. eigenvalues -- -2.01059 -0.96181 -0.37868 -0.26946 -0.26869 Alpha occ. eigenvalues -- -0.19772 -0.10116 -0.10079 -0.09859 -0.09858 Alpha occ. eigenvalues -- -0.09500 0.02768 Alpha virt. eigenvalues -- 0.11501 0.12248 0.13503 0.14554 0.15614 Alpha virt. eigenvalues -- 0.26318 0.26714 0.30916 0.35470 0.43149 Alpha virt. eigenvalues -- 0.48235 0.66418 0.73299 0.77190 0.78249 Alpha virt. eigenvalues -- 0.78995 0.80869 0.83724 0.87006 0.88234 Alpha virt. eigenvalues -- 0.97080 1.13221 1.81415 Condensed to atoms (all electrons): 1 2 3 1 Ag 19.701007 0.129701 -0.031344 2 C 0.129701 5.378917 0.486976 3 O -0.031344 0.486976 7.749410 Mulliken atomic charges: 1 1 Ag -0.799364 2 C 0.004406 3 O -0.205042 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.799364 2 C 0.004406 3 O -0.205042 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 Ag -0.811400 2 C 0.529377 3 O -0.717976 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.811400 2 C 0.529377 3 O -0.717976 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 477.3050 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3408 Y= 0.0000 Z= -0.0551 Tot= 0.3452 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5598 YY= -37.6812 ZZ= -52.4820 XY= 0.0000 XZ= -1.8402 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0145 YY= 5.8932 ZZ= -8.9077 XY= 0.0000 XZ= -1.8402 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.4334 YYY= 0.0000 ZZZ= -75.0193 XYY= -4.4184 XXY= 0.0000 XXZ= -21.4768 XZZ= -12.2312 YZZ= 0.0000 YYZ= -13.4954 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -102.6515 YYYY= -73.7088 ZZZZ= -700.2308 XXXY= 0.0000 XXXZ= -34.4926 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -58.5103 ZZZY= 0.0000 XXYY= -29.0882 XXZZ= -135.1553 YYZZ= -108.6593 XXYZ= 0.0000 YYXZ= -10.2472 ZZXY= 0.0000 N-N= 6.827525391934D+01 E-N=-7.228244951321D+02 KE= 1.665766684179D+02 Exact polarizability: 114.215 0.000 115.572 7.350 0.000 176.403 Approx polarizability: 157.571 0.000 150.092 17.103 0.000 375.424 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:18:39 2008, MaxMem= 1468006400 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-1.34077483D-01 9.47942605D-16-2.16849440D-02 Polarizability= 1.14215450D+02 4.50904948D-10 1.15572108D+02 7.34997101D+00-8.57615723D-11 1.76402822D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.001404425 0.000000000 -0.000122853 2 6 0.000078420 0.000000000 0.000933189 3 8 -0.000563721 0.000000000 -0.000810336 ------------------------------------------------------------------- Cartesian Forces: Max 0.001404425 RMS 0.000653105 Leave Link 716 at Mon Jun 2 10:18:39 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 10:18:40 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 68.3000433420 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:18:40 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= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:18:41 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 68.3000433420 hartrees. Leave Link 303 at Mon Jun 2 10:18:41 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 10:18:41 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= -259.090287439528 DIIS: error= 1.17D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.090287439528 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= -259.090389165423 Delta-E= -0.000101725894 Rises=F Damp=T DIIS: error= 3.42D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.090389165423 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= -259.090491457597 Delta-E= -0.000102292174 Rises=F Damp=F DIIS: error= 1.51D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -259.090491457597 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+00-0.304D+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= -259.090493077180 Delta-E= -0.000001619583 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.090493077180 IErMin= 4 ErrMin= 1.01D-04 ErrMax= 1.01D-04 EMaxC= 1.00D-01 BMatC= 3.61D-07 BMatP= 2.98D-07 IDIUse=3 WtCom= 4.99D-01 WtEn= 5.01D-01 Coeff-Com: 0.792D-01-0.263D+00 0.809D+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= -259.090492680696 Delta-E= 0.000000396483 Rises=F Damp=F DIIS: error= 1.29D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -259.090493077180 IErMin= 4 ErrMin= 1.01D-04 ErrMax= 1.29D-04 EMaxC= 1.00D-01 BMatC= 6.83D-07 BMatP= 2.98D-07 IDIUse=3 WtCom= 4.68D-01 WtEn= 5.32D-01 Coeff-Com: 0.253D-01-0.914D-01 0.200D+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 0.938D-01 0.558D+00 0.379D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=3.13D-05 MaxDP=2.61D-04 DE= 3.96D-07 OVMax= 9.65D-04 Cycle 6 Pass 1 IDiag 1: E= -259.090493805163 Delta-E= -0.000001124466 Rises=F Damp=F DIIS: error= 2.01D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.090493805163 IErMin= 6 ErrMin= 2.01D-05 ErrMax= 2.01D-05 EMaxC= 1.00D-01 BMatC= 1.99D-08 BMatP= 2.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.753D-03-0.771D-02-0.393D-01 0.347D+00 0.270D+00 0.430D+00 Coeff: 0.753D-03-0.771D-02-0.393D-01 0.347D+00 0.270D+00 0.430D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=5.45D-06 MaxDP=4.77D-05 DE=-1.12D-06 OVMax= 1.51D-04 Cycle 7 Pass 1 IDiag 1: E= -259.090493828221 Delta-E= -0.000000023058 Rises=F Damp=F DIIS: error= 4.92D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.090493828221 IErMin= 7 ErrMin= 4.92D-06 ErrMax= 4.92D-06 EMaxC= 1.00D-01 BMatC= 1.70D-09 BMatP= 1.99D-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= 3.39D-05 Cycle 8 Pass 1 IDiag 1: E= -259.090493830593 Delta-E= -0.000000002372 Rises=F Damp=F DIIS: error= 9.24D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.090493830593 IErMin= 8 ErrMin= 9.24D-07 ErrMax= 9.24D-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-01-0.235D-02 0.299D-02 0.148D-01 Coeff-Com: 0.830D-01 0.910D+00 Coeff: -0.477D-03 0.228D-02-0.106D-01-0.235D-02 0.299D-02 0.148D-01 Coeff: 0.830D-01 0.910D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=8.18D-07 MaxDP=8.20D-06 DE=-2.37D-09 OVMax= 2.38D-05 Cycle 9 Pass 1 IDiag 1: E= -259.090493830798 Delta-E= -0.000000000205 Rises=F Damp=F DIIS: error= 2.77D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.090493830798 IErMin= 9 ErrMin= 2.77D-07 ErrMax= 2.77D-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-01-0.552D-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-01-0.552D-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= -259.090493830819 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 4.15D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.090493830819 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 0.542D-04 0.762D-03 0.742D-03 0.109D-02 Coeff-Com: -0.224D-02-0.458D-01-0.159D-01 0.106D+01 Coeff: -0.106D-04-0.187D-04 0.542D-04 0.762D-03 0.742D-03 0.109D-02 Coeff: -0.224D-02-0.458D-01-0.159D-01 0.106D+01 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=5.11D-08 MaxDP=5.70D-07 DE=-2.06D-11 OVMax= 1.65D-06 Cycle 11 Pass 1 IDiag 1: E= -259.090493830819 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.12D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -259.090493830819 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: 0.416D-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: 0.416D-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=3.41D-08 DE=-3.41D-13 OVMax= 1.57D-07 SCF Done: E(RB+HF-LYP) = -259.090493831 A.U. after 11 cycles Convg = 0.5121D-08 -V/T = 2.5554 S**2 = 0.0000 KE= 1.665777159542D+02 PE=-7.228559196708D+02 EE= 2.288876665438D+02 Leave Link 502 at Mon Jun 2 10:18:43 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 0.87354905D-01 Leave Link 801 at Mon Jun 2 10:18:43 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 10:18:44 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 10:18:44 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 10:18:46 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. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 4.79D-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 0.114131D+03 2 -0.712340D-01 0.115294D+03 3 0.499396D+01 -0.198553D+01 0.176079D+03 Isotropic polarizability for W= 0.000000 135.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 10:18:48 2008, MaxMem= 1468006400 cpu: 3.2 (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 -- -19.05174 -10.14349 -3.37435 -2.01383 -2.01142 Alpha occ. eigenvalues -- -2.01095 -0.96273 -0.38016 -0.27047 -0.26977 Alpha occ. eigenvalues -- -0.19796 -0.10154 -0.10116 -0.09895 -0.09893 Alpha occ. eigenvalues -- -0.09534 0.02727 Alpha virt. eigenvalues -- 0.11462 0.12284 0.13404 0.14517 0.15603 Alpha virt. eigenvalues -- 0.26327 0.26688 0.30860 0.35449 0.43186 Alpha virt. eigenvalues -- 0.48243 0.66404 0.73094 0.77151 0.78209 Alpha virt. eigenvalues -- 0.78959 0.80803 0.83648 0.86907 0.88119 Alpha virt. eigenvalues -- 0.96978 1.13207 1.81297 Condensed to atoms (all electrons): 1 2 3 1 Ag 19.702760 0.130703 -0.032310 2 C 0.130703 5.371011 0.486514 3 O -0.032310 0.486514 7.756416 Mulliken atomic charges: 1 1 Ag -0.801152 2 C 0.011772 3 O -0.210620 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.801152 2 C 0.011772 3 O -0.210620 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 Ag -0.808506 2 C 0.503671 3 O -0.695164 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.808506 2 C 0.503671 3 O -0.695164 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 477.4014 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8894 Y= -0.5550 Z= -0.0800 Tot= 1.0514 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6618 YY= -37.7404 ZZ= -52.4507 XY= -0.0665 XZ= -1.5197 YZ= 0.4052 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9558 YY= 5.8772 ZZ= -8.8330 XY= -0.0665 XZ= -1.5197 YZ= 0.4052 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.4890 YYY= -3.1798 ZZZ= -75.3246 XYY= -5.4386 XXY= -1.0607 XXZ= -21.5485 XZZ= -13.7947 YZZ= -1.3815 YYZ= -13.5297 XYZ= 0.0047 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -103.6640 YYYY= -74.6100 ZZZZ= -700.0012 XXXY= -0.4161 XXXZ= -31.5341 YYYX= -0.4151 YYYZ= 3.1889 ZZZX= -56.4472 ZZZY= 3.0394 XXYY= -29.4087 XXZZ= -135.3954 YYZZ= -108.6884 XXYZ= 1.0654 YYXZ= -9.2544 ZZXY= -0.2128 N-N= 6.830004334201D+01 E-N=-7.228559190616D+02 KE= 1.665777159542D+02 Exact polarizability: 114.131 -0.071 115.294 4.994 -1.986 176.079 Approx polarizability: 157.407 -0.058 149.963 10.884 -5.574 374.043 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:18:48 2008, MaxMem= 1468006400 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-3.49910543D-01-2.18349962D-01-3.14579837D-02 Polarizability= 1.14130668D+02-7.12339879D-02 1.15293745D+02 4.99395532D+00-1.98553057D+00 1.76078706D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000050587 0.001699004 -0.000008572 2 6 -0.000077133 -0.000095253 0.000026130 3 8 0.000026547 0.000285975 -0.000017559 ------------------------------------------------------------------- Cartesian Forces: Max 0.001699004 RMS 0.000576170 Leave Link 716 at Mon Jun 2 10:18:48 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 10:18:49 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 68.3000433420 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:18:49 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 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= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:18:49 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 68.3000433420 hartrees. Leave Link 303 at Mon Jun 2 10:18:50 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 10:18:50 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= -259.090287439528 DIIS: error= 1.17D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.090287439528 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= -259.090389165422 Delta-E= -0.000101725894 Rises=F Damp=T DIIS: error= 3.42D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.090389165422 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= -259.090491457598 Delta-E= -0.000102292175 Rises=F Damp=F DIIS: error= 1.51D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -259.090491457598 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+00-0.304D+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= -259.090493077180 Delta-E= -0.000001619583 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.090493077180 IErMin= 4 ErrMin= 1.01D-04 ErrMax= 1.01D-04 EMaxC= 1.00D-01 BMatC= 3.61D-07 BMatP= 2.98D-07 IDIUse=3 WtCom= 4.99D-01 WtEn= 5.01D-01 Coeff-Com: 0.792D-01-0.263D+00 0.809D+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= -259.090492680697 Delta-E= 0.000000396483 Rises=F Damp=F DIIS: error= 1.29D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -259.090493077180 IErMin= 4 ErrMin= 1.01D-04 ErrMax= 1.29D-04 EMaxC= 1.00D-01 BMatC= 6.83D-07 BMatP= 2.98D-07 IDIUse=3 WtCom= 4.68D-01 WtEn= 5.32D-01 Coeff-Com: 0.253D-01-0.914D-01 0.200D+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 0.938D-01 0.558D+00 0.379D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=3.13D-05 MaxDP=2.61D-04 DE= 3.96D-07 OVMax= 9.65D-04 Cycle 6 Pass 1 IDiag 1: E= -259.090493805163 Delta-E= -0.000001124466 Rises=F Damp=F DIIS: error= 2.01D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.090493805163 IErMin= 6 ErrMin= 2.01D-05 ErrMax= 2.01D-05 EMaxC= 1.00D-01 BMatC= 1.99D-08 BMatP= 2.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.753D-03-0.771D-02-0.393D-01 0.347D+00 0.270D+00 0.430D+00 Coeff: 0.753D-03-0.771D-02-0.393D-01 0.347D+00 0.270D+00 0.430D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=5.45D-06 MaxDP=4.77D-05 DE=-1.12D-06 OVMax= 1.51D-04 Cycle 7 Pass 1 IDiag 1: E= -259.090493828222 Delta-E= -0.000000023059 Rises=F Damp=F DIIS: error= 4.92D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.090493828222 IErMin= 7 ErrMin= 4.92D-06 ErrMax= 4.92D-06 EMaxC= 1.00D-01 BMatC= 1.70D-09 BMatP= 1.99D-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= 3.39D-05 Cycle 8 Pass 1 IDiag 1: E= -259.090493830594 Delta-E= -0.000000002372 Rises=F Damp=F DIIS: error= 9.24D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.090493830594 IErMin= 8 ErrMin= 9.24D-07 ErrMax= 9.24D-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-01-0.235D-02 0.299D-02 0.148D-01 Coeff-Com: 0.830D-01 0.910D+00 Coeff: -0.477D-03 0.228D-02-0.106D-01-0.235D-02 0.299D-02 0.148D-01 Coeff: 0.830D-01 0.910D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=8.18D-07 MaxDP=8.20D-06 DE=-2.37D-09 OVMax= 2.38D-05 Cycle 9 Pass 1 IDiag 1: E= -259.090493830799 Delta-E= -0.000000000205 Rises=F Damp=F DIIS: error= 2.77D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.090493830799 IErMin= 9 ErrMin= 2.77D-07 ErrMax= 2.77D-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-01-0.552D-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-01-0.552D-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= -259.090493830819 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 4.15D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.090493830819 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 0.542D-04 0.762D-03 0.742D-03 0.109D-02 Coeff-Com: -0.224D-02-0.458D-01-0.159D-01 0.106D+01 Coeff: -0.106D-04-0.187D-04 0.542D-04 0.762D-03 0.742D-03 0.109D-02 Coeff: -0.224D-02-0.458D-01-0.159D-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= -259.090493830820 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.12D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -259.090493830820 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: 0.416D-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: 0.416D-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=3.41D-08 DE=-3.41D-13 OVMax= 1.57D-07 SCF Done: E(RB+HF-LYP) = -259.090493831 A.U. after 11 cycles Convg = 0.5121D-08 -V/T = 2.5554 S**2 = 0.0000 KE= 1.665777159542D+02 PE=-7.228559196708D+02 EE= 2.288876665438D+02 Leave Link 502 at Mon Jun 2 10:18:51 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 0.87354905D-01 Leave Link 801 at Mon Jun 2 10:18:52 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 10:18:53 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 10:18:53 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 10:18:55 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= 7.15D-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 0.114131D+03 2 0.712340D-01 0.115294D+03 3 0.499396D+01 0.198553D+01 0.176079D+03 Isotropic polarizability for W= 0.000000 135.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 10:18:56 2008, MaxMem= 1468006400 cpu: 3.2 (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 -- -19.05174 -10.14349 -3.37435 -2.01383 -2.01142 Alpha occ. eigenvalues -- -2.01095 -0.96273 -0.38016 -0.27047 -0.26977 Alpha occ. eigenvalues -- -0.19796 -0.10154 -0.10116 -0.09895 -0.09893 Alpha occ. eigenvalues -- -0.09534 0.02727 Alpha virt. eigenvalues -- 0.11462 0.12284 0.13404 0.14517 0.15603 Alpha virt. eigenvalues -- 0.26327 0.26688 0.30860 0.35449 0.43186 Alpha virt. eigenvalues -- 0.48243 0.66404 0.73094 0.77151 0.78209 Alpha virt. eigenvalues -- 0.78959 0.80803 0.83648 0.86907 0.88119 Alpha virt. eigenvalues -- 0.96978 1.13207 1.81297 Condensed to atoms (all electrons): 1 2 3 1 Ag 19.702760 0.130703 -0.032310 2 C 0.130703 5.371011 0.486514 3 O -0.032310 0.486514 7.756416 Mulliken atomic charges: 1 1 Ag -0.801152 2 C 0.011772 3 O -0.210620 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.801152 2 C 0.011772 3 O -0.210620 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 Ag -0.808506 2 C 0.503671 3 O -0.695164 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.808506 2 C 0.503671 3 O -0.695164 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 477.4014 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8894 Y= 0.5550 Z= -0.0800 Tot= 1.0514 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6618 YY= -37.7404 ZZ= -52.4507 XY= 0.0665 XZ= -1.5197 YZ= -0.4052 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9558 YY= 5.8772 ZZ= -8.8330 XY= 0.0665 XZ= -1.5197 YZ= -0.4052 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.4890 YYY= 3.1798 ZZZ= -75.3246 XYY= -5.4386 XXY= 1.0607 XXZ= -21.5485 XZZ= -13.7947 YZZ= 1.3815 YYZ= -13.5297 XYZ= -0.0047 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -103.6640 YYYY= -74.6100 ZZZZ= -700.0012 XXXY= 0.4161 XXXZ= -31.5341 YYYX= 0.4151 YYYZ= -3.1889 ZZZX= -56.4472 ZZZY= -3.0394 XXYY= -29.4087 XXZZ= -135.3954 YYZZ= -108.6884 XXYZ= -1.0654 YYXZ= -9.2544 ZZXY= 0.2128 N-N= 6.830004334201D+01 E-N=-7.228559190616D+02 KE= 1.665777159542D+02 Exact polarizability: 114.131 0.071 115.294 4.994 1.986 176.079 Approx polarizability: 157.407 0.058 149.963 10.884 5.574 374.043 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:18:57 2008, MaxMem= 1468006400 cpu: 0.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-3.49910543D-01 2.18349962D-01-3.14579837D-02 Polarizability= 1.14130668D+02 7.12339914D-02 1.15293745D+02 4.99395532D+00 1.98553057D+00 1.76078706D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000050587 -0.001699004 -0.000008572 2 6 -0.000077133 0.000095253 0.000026130 3 8 0.000026547 -0.000285975 -0.000017559 ------------------------------------------------------------------- Cartesian Forces: Max 0.001699004 RMS 0.000576170 Leave Link 716 at Mon Jun 2 10:18:57 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 10:18:57 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 68.3000433420 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:18:57 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= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:18:58 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 68.4083284084 hartrees. Leave Link 303 at Mon Jun 2 10:18:58 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 10:18:58 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= -259.090350485270 DIIS: error= 1.64D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.090350485270 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= -259.090372375771 Delta-E= -0.000021890501 Rises=F Damp=T DIIS: error= 1.24D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.090372375771 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=4.28D-04 MaxDP=4.89D-03 DE=-2.19D-05 OVMax= 2.78D-02 Cycle 3 Pass 1 IDiag 1: E= -259.090643276375 Delta-E= -0.000270900605 Rises=F Damp=F DIIS: error= 3.64D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -259.090643276375 IErMin= 3 ErrMin= 3.64D-04 ErrMax= 3.64D-04 EMaxC= 1.00D-01 BMatC= 6.44D-06 BMatP= 4.15D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.64D-03 Coeff-Com: 0.231D+00 0.721D-01 0.697D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.230D+00 0.718D-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= 4.45D-03 Cycle 4 Pass 1 IDiag 1: E= -259.090657314201 Delta-E= -0.000014037825 Rises=F Damp=F DIIS: error= 4.00D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.090657314201 IErMin= 3 ErrMin= 3.64D-04 ErrMax= 4.00D-04 EMaxC= 1.00D-01 BMatC= 6.07D-06 BMatP= 6.44D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.00D-03 Coeff-Com: 0.126D+00-0.316D-01 0.467D+00 0.439D+00 Coeff-En: 0.000D+00 0.000D+00 0.921D-01 0.908D+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= -259.090661818437 Delta-E= -0.000004504237 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.090661818437 IErMin= 5 ErrMin= 1.18D-04 ErrMax= 1.18D-04 EMaxC= 1.00D-01 BMatC= 7.32D-07 BMatP= 6.07D-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: 0.435D-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=-4.50D-06 OVMax= 6.08D-04 Cycle 6 Pass 1 IDiag 1: E= -259.090662703867 Delta-E= -0.000000885430 Rises=F Damp=F DIIS: error= 4.75D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.090662703867 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: 0.134D-02-0.195D-01-0.234D-02 0.967D-01 0.296D+00 0.628D+00 Coeff: 0.134D-02-0.195D-01-0.234D-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= -259.090662773001 Delta-E= -0.000000069134 Rises=F Damp=F DIIS: error= 2.12D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.090662773001 IErMin= 7 ErrMin= 2.12D-06 ErrMax= 2.12D-06 EMaxC= 1.00D-01 BMatC= 4.45D-10 BMatP= 6.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-02 0.150D-02-0.544D-02-0.363D-02-0.369D-02 0.547D-01 Coeff-Com: 0.958D+00 Coeff: -0.159D-02 0.150D-02-0.544D-02-0.363D-02-0.369D-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= -259.090662773966 Delta-E= -0.000000000965 Rises=F Damp=F DIIS: error= 6.13D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.090662773966 IErMin= 8 ErrMin= 6.13D-07 ErrMax= 6.13D-07 EMaxC= 1.00D-01 BMatC= 2.85D-11 BMatP= 4.45D-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-02-0.196D-02 Coeff-Com: 0.245D+00 0.770D+00 Coeff: -0.590D-03 0.117D-02-0.139D-02-0.357D-02-0.875D-02-0.196D-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=-9.65D-10 OVMax= 1.38D-05 Cycle 9 Pass 1 IDiag 1: E= -259.090662774065 Delta-E= -0.000000000099 Rises=F Damp=F DIIS: error= 1.50D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.090662774065 IErMin= 9 ErrMin= 1.50D-07 ErrMax= 1.50D-07 EMaxC= 1.00D-01 BMatC= 2.16D-12 BMatP= 2.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.709D-04 0.191D-03-0.488D-04-0.582D-03-0.683D-03-0.377D-02 Coeff-Com: -0.138D-01 0.149D+00 0.870D+00 Coeff: -0.709D-04 0.191D-03-0.488D-04-0.582D-03-0.683D-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=1.23D-06 DE=-9.95D-11 OVMax= 2.49D-06 Cycle 10 Pass 1 IDiag 1: E= -259.090662774071 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.88D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.090662774071 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: 0.248D-05-0.115D-05 0.379D-04 0.635D-04 0.319D-03-0.615D-03 Coeff-Com: -0.138D-01-0.320D-02 0.153D+00 0.865D+00 Coeff: 0.248D-05-0.115D-05 0.379D-04 0.635D-04 0.319D-03-0.615D-03 Coeff: -0.138D-01-0.320D-02 0.153D+00 0.865D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.65D-08 MaxDP=1.49D-07 DE=-6.25D-12 OVMax= 4.14D-07 Cycle 11 Pass 1 IDiag 1: E= -259.090662774072 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.77D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -259.090662774072 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 0.171D-05-0.240D-06 0.266D-05 0.798D-05 0.126D-03 Coeff-Com: 0.564D-03-0.236D-02-0.244D-01 0.246D-01 0.100D+01 Coeff: -0.131D-05 0.171D-05-0.240D-06 0.266D-05 0.798D-05 0.126D-03 Coeff: 0.564D-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=-1.14D-13 OVMax= 5.87D-08 SCF Done: E(RB+HF-LYP) = -259.090662774 A.U. after 11 cycles Convg = 0.2753D-08 -V/T = 2.5553 S**2 = 0.0000 KE= 1.665873321406D+02 PE=-7.230982058161D+02 EE= 2.290118824930D+02 Leave Link 502 at Mon Jun 2 10:19:00 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 0.86227300D-01 Leave Link 801 at Mon Jun 2 10:19:01 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 10:19:02 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 10:19:02 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 10:19:04 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. Inv2: IOpt= 1 Iter= 1 AM= 4.82D-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 0.111758D+03 2 0.000000D+00 0.113428D+03 3 0.468065D+01 0.000000D+00 0.172196D+03 Isotropic polarizability for W= 0.000000 132.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 10:19:05 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 -- -19.05059 -10.14241 -3.37356 -2.01306 -2.01061 Alpha occ. eigenvalues -- -2.01013 -0.96229 -0.38087 -0.27066 -0.27020 Alpha occ. eigenvalues -- -0.19777 -0.10073 -0.10035 -0.09811 -0.09810 Alpha occ. eigenvalues -- -0.09463 0.02851 Alpha virt. eigenvalues -- 0.11474 0.12349 0.13540 0.14616 0.15786 Alpha virt. eigenvalues -- 0.26434 0.26774 0.31079 0.35227 0.43040 Alpha virt. eigenvalues -- 0.48063 0.66261 0.72830 0.77111 0.78264 Alpha virt. eigenvalues -- 0.78998 0.80809 0.83693 0.86863 0.87933 Alpha virt. eigenvalues -- 0.96903 1.13122 1.81146 Condensed to atoms (all electrons): 1 2 3 1 Ag 19.664426 0.138079 -0.034087 2 C 0.138079 5.394053 0.477529 3 O -0.034087 0.477529 7.778481 Mulliken atomic charges: 1 1 Ag -0.768417 2 C -0.009660 3 O -0.221923 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.768417 2 C -0.009660 3 O -0.221923 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 Ag -0.781187 2 C 0.494030 3 O -0.712842 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.781187 2 C 0.494030 3 O -0.712842 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 477.0657 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9128 Y= 0.0000 Z= -0.9217 Tot= 1.2972 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4424 YY= -37.3913 ZZ= -52.5676 XY= 0.0000 XZ= -1.6185 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0247 YY= 6.0758 ZZ= -9.1005 XY= 0.0000 XZ= -1.6185 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.5587 YYY= 0.0000 ZZZ= -82.7486 XYY= -5.4513 XXY= 0.0000 XXZ= -22.9732 XZZ= -13.9476 YZZ= 0.0000 YYZ= -14.7072 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.1407 YYYY= -71.1056 ZZZZ= -699.7854 XXXY= 0.0000 XXXZ= -31.9854 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -57.4397 ZZZY= 0.0000 XXYY= -28.3935 XXZZ= -134.0557 YYZZ= -106.3948 XXYZ= 0.0000 YYXZ= -9.3745 ZZXY= 0.0000 N-N= 6.840832840845D+01 E-N=-7.230982064152D+02 KE= 1.665873321406D+02 Exact polarizability: 111.758 0.000 113.428 4.681 0.000 172.196 Approx polarizability: 154.279 0.000 147.416 10.034 0.000 377.350 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:19:06 2008, MaxMem= 1468006400 cpu: 0.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-3.59122951D-01 7.27970394D-15-3.62607214D-01 Polarizability= 1.11758152D+02-3.77492845D-10 1.13427684D+02 4.68065498D+00-3.51154532D-10 1.72195925D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000165909 0.000000000 0.001404705 2 6 -0.005277486 0.000000000 -0.002635476 3 8 0.005111577 0.000000000 0.003120497 ------------------------------------------------------------------- Cartesian Forces: Max 0.005277486 RMS 0.002841440 Leave Link 716 at Mon Jun 2 10:19:06 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= 1. Leave Link 106 at Mon Jun 2 10:19:06 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 68.3000433420 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:19:06 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= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:19:07 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 68.1917582756 hartrees. Leave Link 303 at Mon Jun 2 10:19:07 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 10:19:08 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= -259.090224393787 DIIS: error= 1.64D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.090224393787 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= -259.090298644854 Delta-E= -0.000074251067 Rises=F Damp=T DIIS: error= 1.09D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.090298644854 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=4.52D-04 MaxDP=5.36D-03 DE=-7.43D-05 OVMax= 2.52D-02 Cycle 3 Pass 1 IDiag 1: E= -259.090528103646 Delta-E= -0.000229458792 Rises=F Damp=F DIIS: error= 3.64D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -259.090528103646 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= 2.65D-03 Cycle 4 Pass 1 IDiag 1: E= -259.090533070677 Delta-E= -0.000004967030 Rises=F Damp=F DIIS: error= 5.15D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.090533070677 IErMin= 3 ErrMin= 3.64D-04 ErrMax= 5.15D-04 EMaxC= 1.00D-01 BMatC= 9.34D-06 BMatP= 8.63D-06 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.15D-03 Coeff-Com: 0.939D-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=6.44D-05 MaxDP=8.16D-04 DE=-4.97D-06 OVMax= 1.16D-03 Cycle 5 Pass 1 IDiag 1: E= -259.090540574242 Delta-E= -0.000007503565 Rises=F Damp=F DIIS: error= 8.28D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.090540574242 IErMin= 5 ErrMin= 8.28D-05 ErrMax= 8.28D-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=-7.50D-06 OVMax= 5.03D-04 Cycle 6 Pass 1 IDiag 1: E= -259.090541169584 Delta-E= -0.000000595343 Rises=F Damp=F DIIS: error= 4.57D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.090541169584 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: 0.300D-02-0.211D-01 0.741D-03 0.715D-01 0.326D+00 0.620D+00 Coeff: 0.300D-02-0.211D-01 0.741D-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= -259.090541229634 Delta-E= -0.000000060050 Rises=F Damp=F DIIS: error= 2.37D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.090541229634 IErMin= 7 ErrMin= 2.37D-06 ErrMax= 2.37D-06 EMaxC= 1.00D-01 BMatC= 4.34D-10 BMatP= 5.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-02 0.108D-02-0.575D-02-0.332D-02 0.966D-03 0.594D-01 Coeff-Com: 0.949D+00 Coeff: -0.134D-02 0.108D-02-0.575D-02-0.332D-02 0.966D-03 0.594D-01 Coeff: 0.949D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.72D-06 MaxDP=2.19D-05 DE=-6.00D-08 OVMax= 3.29D-05 Cycle 8 Pass 1 IDiag 1: E= -259.090541230496 Delta-E= -0.000000000862 Rises=F Damp=F DIIS: error= 5.46D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.090541230496 IErMin= 8 ErrMin= 5.46D-07 ErrMax= 5.46D-07 EMaxC= 1.00D-01 BMatC= 1.64D-11 BMatP= 4.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.473D-03 0.871D-03-0.135D-02-0.255D-02-0.710D-02 0.195D-02 Coeff-Com: 0.242D+00 0.767D+00 Coeff: -0.473D-03 0.871D-03-0.135D-02-0.255D-02-0.710D-02 0.195D-02 Coeff: 0.242D+00 0.767D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=3.66D-07 MaxDP=3.67D-06 DE=-8.62D-10 OVMax= 1.19D-05 Cycle 9 Pass 1 IDiag 1: E= -259.090541230561 Delta-E= -0.000000000066 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.090541230561 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: -0.322D-04 0.116D-03 0.183D-04-0.471D-03-0.110D-02-0.313D-02 Coeff-Com: -0.477D-02 0.165D+00 0.844D+00 Coeff: -0.322D-04 0.116D-03 0.183D-04-0.471D-03-0.110D-02-0.313D-02 Coeff: -0.477D-02 0.165D+00 0.844D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=9.57D-08 MaxDP=1.12D-06 DE=-6.57D-11 OVMax= 1.93D-06 Cycle 10 Pass 1 IDiag 1: E= -259.090541230565 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.84D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.090541230565 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-05-0.732D-05 0.539D-04 0.313D-04 0.113D-03-0.820D-03 Coeff-Com: -0.123D-01 0.481D-02 0.164D+00 0.844D+00 Coeff: 0.936D-05-0.732D-05 0.539D-04 0.313D-04 0.113D-03-0.820D-03 Coeff: -0.123D-01 0.481D-02 0.164D+00 0.844D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.49D-08 MaxDP=1.61D-07 DE=-3.87D-12 OVMax= 4.08D-07 Cycle 11 Pass 1 IDiag 1: E= -259.090541230565 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.17D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -259.090541230565 IErMin=11 ErrMin= 6.17D-09 ErrMax= 6.17D-09 EMaxC= 1.00D-01 BMatC= 1.96D-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 0.821D-05 0.272D-04 0.122D-03 Coeff-Com: 0.178D-03-0.326D-02-0.305D-01 0.126D-01 0.102D+01 Coeff: -0.201D-05 0.221D-05-0.393D-05 0.821D-05 0.272D-04 0.122D-03 Coeff: 0.178D-03-0.326D-02-0.305D-01 0.126D-01 0.102D+01 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=3.18D-09 MaxDP=3.02D-08 DE=-1.14D-13 OVMax= 6.62D-08 SCF Done: E(RB+HF-LYP) = -259.090541231 A.U. after 11 cycles Convg = 0.3176D-08 -V/T = 2.5555 S**2 = 0.0000 KE= 1.665682233013D+02 PE=-7.226163707148D+02 EE= 2.287658479074D+02 Leave Link 502 at Mon Jun 2 10:19:09 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 0.88702325D-01 Leave Link 801 at Mon Jun 2 10:19:09 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 10:19:10 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 10:19:11 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 10:19:13 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= 4.48D-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 0.116403D+03 2 0.000000D+00 0.117388D+03 3 0.527229D+01 0.000000D+00 0.179771D+03 Isotropic polarizability for W= 0.000000 137.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 10:19:14 2008, MaxMem= 1468006400 cpu: 3.0 (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 -- -19.05267 -10.14434 -3.37517 -2.01462 -2.01228 Alpha occ. eigenvalues -- -2.01180 -0.96294 -0.37924 -0.27007 -0.26915 Alpha occ. eigenvalues -- -0.19799 -0.10237 -0.10200 -0.09983 -0.09981 Alpha occ. eigenvalues -- -0.09607 0.02604 Alpha virt. eigenvalues -- 0.11474 0.12204 0.13267 0.14414 0.15434 Alpha virt. eigenvalues -- 0.26219 0.26597 0.30642 0.35680 0.43339 Alpha virt. eigenvalues -- 0.48432 0.66554 0.73366 0.77192 0.78146 Alpha virt. eigenvalues -- 0.78923 0.80796 0.83615 0.86965 0.88318 Alpha virt. eigenvalues -- 0.97061 1.13301 1.81466 Condensed to atoms (all electrons): 1 2 3 1 Ag 19.738346 0.124389 -0.030566 2 C 0.124389 5.349042 0.494875 3 O -0.030566 0.494875 7.735217 Mulliken atomic charges: 1 1 Ag -0.832168 2 C 0.031694 3 O -0.199526 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.832168 2 C 0.031694 3 O -0.199526 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 Ag -0.834547 2 C 0.511468 3 O -0.676921 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.834547 2 C 0.511468 3 O -0.676921 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 477.7604 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8649 Y= 0.0000 Z= 0.7704 Tot= 1.1582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8739 YY= -37.9859 ZZ= -52.4758 XY= 0.0000 XZ= -1.4163 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9046 YY= 5.7926 ZZ= -8.6973 XY= 0.0000 XZ= -1.4163 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.4155 YYY= 0.0000 ZZZ= -67.7186 XYY= -5.4197 XXY= 0.0000 XXZ= -20.0759 XZZ= -13.6377 YZZ= 0.0000 YYZ= -12.3262 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.1336 YYYY= -76.5158 ZZZZ= -702.5230 XXXY= 0.0000 XXXZ= -31.0629 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -55.4027 ZZZY= 0.0000 XXYY= -30.1479 XXZZ= -137.0857 YYZZ= -111.0337 XXYZ= 0.0000 YYXZ= -9.1287 ZZXY= 0.0000 N-N= 6.819175827556D+01 E-N=-7.226163702138D+02 KE= 1.665682233013D+02 Exact polarizability: 116.403 0.000 117.388 5.272 0.000 179.771 Approx polarizability: 160.429 0.000 152.498 11.654 0.000 370.238 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:19:14 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-3.40260021D-01-1.20922190D-11 3.03092723D-01 Polarizability= 1.16403143D+02 1.96417256D-09 1.17387754D+02 5.27229426D+00 2.25088547D-10 1.79771274D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000068406 0.000000000 -0.001456890 2 6 0.004900706 0.000000000 0.002550727 3 8 -0.004832299 0.000000000 -0.002983563 ------------------------------------------------------------------- Cartesian Forces: Max 0.004900706 RMS 0.002685415 Leave Link 716 at Mon Jun 2 10:19:14 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= 1.20D-03 Max difference between off-diagonal Polarizability IMax= 1 JMax= 3 EMax= 2.56D-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= 1.27D+01 Final packed hyperpolarizability: K= 1 block: 1 1 -0.974722D+02 K= 2 block: 1 2 1 0.000000D+00 2 -0.413265D+02 -0.110861D-05 K= 3 block: 1 2 3 1 -0.123745D+04 2 0.000000D+00 -0.104973D+04 3 -0.156936D+03 0.000000D+00 -0.200435D+04 Max difference between off-diagonal Polar Derivs IMax= 1 JMax= 2 KMax= 5 EMax= 2.58D-02 Leave Link 106 at Mon Jun 2 10:19:15 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.49971902D-01 5.81666141D-15-3.33623694D-02 Polarizability= 1.14191861D+02 5.83084873D-08 1.15542683D+02 4.99107565D+00 6.31650283D-07 1.76211448D+02 HyperPolar =-9.74722185D+01 2.28005682D-07-4.13265380D+01 -1.10861066D-06-1.23745200D+03-2.64376236D-07 -1.04972813D+03-1.56935991D+02 9.97576202D-08 -2.00435099D+03 Full mass-weighted force constant matrix: Low frequencies --- -42.0823 -11.6079 -6.6508 -0.0004 0.0005 0.0006 Low frequencies --- 80.6243 269.8893 1763.4778 Diagonal vibrational polarizability: 6.1173725 0.0000000 12.0045489 Diagonal vibrational hyperpolarizability: 187.1731786 -0.0000212 66.0286712 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 -- 80.0005 269.8709 1763.4778 Red. masses -- 16.8702 13.2527 13.4561 Frc consts -- 0.0636 0.5687 24.6553 IR Inten -- 0.3849 13.2055 1343.2712 Raman Activ -- 20.1025 35.1232 936.4910 Depolar (P) -- 0.0342 0.7212 0.2412 Depolar (U) -- 0.0662 0.8380 0.3886 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 -- 21.19386 723.52608 744.71994 X 0.14949 0.98876 0.00000 Y 0.00000 0.00000 1.00000 Z 0.98876 -0.14949 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 4.08674 0.11971 0.11630 Rotational constants (GHZ): 85.15397 2.49437 2.42338 Zero-point vibrational energy 12640.6 (Joules/Mol) 3.02118 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 115.10 388.28 2537.25 (Kelvin) Zero-point correction= 0.004815 (Hartree/Particle) Thermal correction to Energy= 0.008882 Thermal correction to Enthalpy= 0.009826 Thermal correction to Gibbs Free Energy= -0.023458 Sum of electronic and zero-point Energies= -259.085473 Sum of electronic and thermal Energies= -259.081406 Sum of electronic and thermal Enthalpies= -259.080462 Sum of electronic and thermal Free Energies= -259.113746 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.573 9.682 70.052 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.610 Rotational 0.889 2.981 23.950 Vibrational 3.796 3.720 5.492 Vibration 1 0.600 1.963 3.891 Vibration 2 0.674 1.729 1.597 Q Log10(Q) Ln(Q) Total Bot 0.616584D+11 10.789992 24.844876 Total V=0 0.101049D+14 13.004533 29.944045 Vib (Bot) 0.261724D-01 -1.582156 -3.643048 Vib (Bot) 1 0.257428D+01 0.410656 0.945570 Vib (Bot) 2 0.716173D+00 -0.144982 -0.333833 Vib (V=0) 0.428929D+01 0.632385 1.456121 Vib (V=0) 1 0.312239D+01 0.494487 1.138598 Vib (V=0) 2 0.137344D+01 0.137811 0.317321 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.615847D+08 7.789473 17.935925 Rotational 0.382538D+05 4.582675 10.551999 Ag1CORamm1 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 Ag1CORamm1 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 0.000052515 0.000000000 0.000002701 2 6 -0.000168738 0.000000000 -0.000032245 3 8 0.000116223 0.000000000 0.000029544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168738 RMS 0.000072002 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.318025D-02 2 0.000000D+00 -0.678927D-03 3 0.632812D-04 0.000000D+00 0.591165D-02 4 -0.735639D-02 0.000000D+00 0.162424D-01 0.611517D+00 5 0.000000D+00 0.691317D-03 0.000000D+00 0.000000D+00 -0.729067D-03 6 0.535707D-02 0.000000D+00 0.731223D-02 0.334452D+00 0.000000D+00 7 0.417614D-02 0.000000D+00 -0.163056D-01 -0.604161D+00 0.000000D+00 8 0.000000D+00 -0.123905D-04 0.000000D+00 0.000000D+00 0.377503D-04 9 -0.542035D-02 0.000000D+00 -0.132239D-01 -0.350694D+00 0.000000D+00 6 7 8 9 6 0.211483D+00 7 -0.339809D+00 0.599985D+00 8 0.000000D+00 0.000000D+00 -0.253598D-04 9 -0.218796D+00 0.356114D+00 0.000000D+00 0.232020D+00 Force constants in internal coordinates: 1 2 3 1 0.566087D-02 2 0.210327D-01 0.816842D+00 3 0.440681D-02 0.456354D-02 0.783661D-01 Leave Link 716 at Mon Jun 2 10:19:15 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000126299 RMS 0.000100231 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 0.00566 R2 0.02103 0.81684 A1 0.00441 0.00456 0.07837 Eigenvalues --- 0.00487 0.07859 0.81742 Angle between quadratic step and forces= 40.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00133393 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000079 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 0.00000 -0.00009 -0.00009 4.95628 R2 2.26528 0.00013 0.00000 0.00017 0.00017 2.26545 A1 2.03478 -0.00012 0.00000 -0.00152 -0.00152 2.03326 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.001539 0.001800 YES RMS Displacement 0.001334 0.001200 NO Predicted change in Energy=-1.013179D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:19:15 2008, MaxMem= 1468006400 cpu: 0.2 (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\\Ag1CORamm1\\-1,1\Ag,0.05120677,0.,-0.3407436393\C,-0.1596058858,0. ,2.2735696489\O,0.8658064965,0.,2.8944522384\\Version=IA64L-G03RevE.01 \HF=-259.0902874\RMSD=1.986e-09\RMSF=7.200e-05\ZeroPoint=0.0048146\The rmal=0.0088816\Dipole=0.0475432,0.,1.7030615\DipoleDeriv=-0.7680537,0. ,-0.0620069,0.,-0.898505,0.,-0.0595147,0.,-0.7572633,0.0873657,0.,2.69 42849,0.,0.049914,0.,0.4819581,0.,1.3731692,-0.3193121,0.,-2.632278,0. ,-0.151409,0.,-0.4224434,0.,-1.6159058\Polar=114.1918612,0.,115.542682 6,4.9910756,0.0000006,176.211448\PolarDeriv=-2.4558308,0.,-1.0628601,- 15.1032088,0.,-2.1030429,0.,-1.1459004,0.,0.,-11.0797593,0.,-7.469058, 0.,-6.3499382,-0.7220026,0.,-16.1609535,45.7192078,0.,51.1180882,13.28 91914,0.,-11.0834556,0.,1.6221588,0.,0.,6.2058696,0.,31.1780045,0.,32. 6813971,-7.1323659,0.,-5.6630536,-43.263377,0.,-50.0552281,1.8140173,0 .,13.1864985,0.,-0.4762584,0.,0.,4.8738897,0.,-23.7089466,0.,-26.33145 89,7.8543686,0.,21.8240071\HyperPolar=-97.4722185,0.0000002,-41.326538 ,-0.0000011,-1237.4520021,-0.0000003,-1049.7281271,-156.9359906,0.,-20 04.3509874\PG=CS [SG(C1Ag1O1)]\NImag=0\\0.00318025,0.,-0.00067893,0.00 006328,0.,0.00591165,-0.00735639,0.,0.01624236,0.61151719,0.,0.0006913 2,0.,0.,-0.00072907,0.00535707,0.,0.00731223,0.33445153,0.,0.21148343, 0.00417614,0.,-0.01630564,-0.60416080,0.,-0.33980860,0.59998465,0.,-0. 00001239,0.,0.,0.00003775,0.,0.,-0.00002536,-0.00542035,0.,-0.01322388 ,-0.35069389,0.,-0.21879566,0.35611424,0.,0.23201954\\-0.00005251,0.,- 0.00000270,0.00016874,0.,0.00003225,-0.00011622,0.,-0.00002954\\\@ If your ship doesn't come in, swim out to it! -- Jonathan Winters Job cpu time: 0 days 0 hours 0 minutes 54.1 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 03 at Mon Jun 2 10:19:16 2008.