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/356756/Gau-2308.inp -scrdir=/scratch/batch/356756/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 2313. 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=Ag1CORamp1.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 10:17:55 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ---------- Ag1CORamp1 ---------- 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 10:17:57 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 10:17:57 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 10:17:59 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 16 alpha electrons 16 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 10:17:59 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 10:18:00 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 10:18:00 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 1609.24175103488 Leave Link 401 at Mon Jun 2 10:18:00 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= -258.618039114821 DIIS: error= 2.09D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.618039114821 IErMin= 1 ErrMin= 2.09D-01 ErrMax= 2.09D-01 EMaxC= 1.00D-01 BMatC= 3.48D-01 BMatP= 3.48D-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= 0.201 Goal= None Shift= 0.000 GapD= 0.201 DampG=1.000 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=2.48D-02 MaxDP=3.37D-01 OVMax= 2.22D-01 Cycle 2 Pass 1 IDiag 1: E= -258.645613626893 Delta-E= -0.027574512072 Rises=F Damp=T DIIS: error= 1.82D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.645613626893 IErMin= 2 ErrMin= 1.82D-01 ErrMax= 1.82D-01 EMaxC= 1.00D-01 BMatC= 2.39D-01 BMatP= 3.48D-01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: -0.286D+01 0.386D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.95D-02 MaxDP=2.92D-01 DE=-2.76D-02 OVMax= 9.37D-02 Cycle 3 Pass 1 IDiag 1: E= -258.689962652704 Delta-E= -0.044349025811 Rises=F Damp=F DIIS: error= 5.12D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -258.689962652704 IErMin= 3 ErrMin= 5.12D-02 ErrMax= 5.12D-02 EMaxC= 1.00D-01 BMatC= 1.01D-01 BMatP= 2.39D-01 IDIUse=3 WtCom= 4.88D-01 WtEn= 5.12D-01 EnCoef did 100 forward-backward iterations Coeff-Com: 0.518D+01-0.577D+01 0.159D+01 Coeff-En: 0.299D+00 0.814D-02 0.693D+00 Coeff: 0.268D+01-0.281D+01 0.113D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=7.79D-03 MaxDP=1.03D-01 DE=-4.43D-02 OVMax= 1.33D-01 Cycle 4 Pass 1 IDiag 1: E= -258.748091213231 Delta-E= -0.058128560527 Rises=F Damp=F DIIS: error= 2.67D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.748091213231 IErMin= 4 ErrMin= 2.67D-02 ErrMax= 2.67D-02 EMaxC= 1.00D-01 BMatC= 2.90D-02 BMatP= 1.01D-01 IDIUse=3 WtCom= 7.33D-01 WtEn= 2.67D-01 Coeff-Com: -0.282D+00 0.320D+00 0.284D+00 0.678D+00 Coeff-En: 0.000D+00 0.000D+00 0.288D+00 0.712D+00 Coeff: -0.207D+00 0.235D+00 0.285D+00 0.687D+00 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=3.21D-03 MaxDP=4.05D-02 DE=-5.81D-02 OVMax= 5.37D-02 Cycle 5 Pass 1 IDiag 1: E= -258.772335225056 Delta-E= -0.024244011825 Rises=F Damp=F DIIS: error= 3.59D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.772335225056 IErMin= 5 ErrMin= 3.59D-03 ErrMax= 3.59D-03 EMaxC= 1.00D-01 BMatC= 4.76D-04 BMatP= 2.90D-02 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.59D-02 Coeff-Com: -0.921D-02 0.861D-02 0.878D-01 0.252D+00 0.661D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.888D-02 0.831D-02 0.846D-01 0.242D+00 0.673D+00 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=4.75D-04 MaxDP=6.65D-03 DE=-2.42D-02 OVMax= 7.44D-03 Cycle 6 Pass 1 IDiag 1: E= -258.772764167432 Delta-E= -0.000428942377 Rises=F Damp=F DIIS: error= 5.06D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.772764167432 IErMin= 6 ErrMin= 5.06D-04 ErrMax= 5.06D-04 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 4.76D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.06D-03 Coeff-Com: -0.509D-01 0.578D-01-0.112D-02 0.404D-01 0.216D+00 0.738D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.507D-01 0.575D-01-0.111D-02 0.402D-01 0.215D+00 0.739D+00 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=7.15D-05 MaxDP=8.87D-04 DE=-4.29D-04 OVMax= 9.09D-04 Cycle 7 Pass 1 IDiag 1: E= -258.772775141369 Delta-E= -0.000010973936 Rises=F Damp=F DIIS: error= 5.28D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.772775141369 IErMin= 7 ErrMin= 5.28D-05 ErrMax= 5.28D-05 EMaxC= 1.00D-01 BMatC= 7.93D-08 BMatP= 1.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-01-0.123D-01 0.771D-03-0.462D-02 0.767D-02 0.381D-01 Coeff-Com: 0.960D+00 Coeff: 0.108D-01-0.123D-01 0.771D-03-0.462D-02 0.767D-02 0.381D-01 Coeff: 0.960D+00 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=7.86D-06 MaxDP=7.06D-05 DE=-1.10D-05 OVMax= 1.18D-04 Cycle 8 Pass 1 IDiag 1: E= -258.772775209379 Delta-E= -0.000000068010 Rises=F Damp=F DIIS: error= 2.54D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.772775209379 IErMin= 8 ErrMin= 2.54D-05 ErrMax= 2.54D-05 EMaxC= 1.00D-01 BMatC= 2.33D-08 BMatP= 7.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.296D-02-0.337D-02 0.533D-04-0.749D-03 0.201D-02 0.187D-01 Coeff-Com: 0.505D-01 0.930D+00 Coeff: 0.296D-02-0.337D-02 0.533D-04-0.749D-03 0.201D-02 0.187D-01 Coeff: 0.505D-01 0.930D+00 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=2.97D-05 DE=-6.80D-08 OVMax= 3.64D-05 Cycle 9 Pass 1 IDiag 1: E= -258.772775228428 Delta-E= -0.000000019049 Rises=F Damp=F DIIS: error= 4.86D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.772775228428 IErMin= 9 ErrMin= 4.86D-06 ErrMax= 4.86D-06 EMaxC= 1.00D-01 BMatC= 8.20D-10 BMatP= 2.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.748D-04-0.847D-04-0.726D-04 0.891D-05 0.337D-03 0.519D-02 Coeff-Com: -0.147D-01 0.662D-01 0.943D+00 Coeff: 0.748D-04-0.847D-04-0.726D-04 0.891D-05 0.337D-03 0.519D-02 Coeff: -0.147D-01 0.662D-01 0.943D+00 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=5.02D-07 MaxDP=6.79D-06 DE=-1.90D-08 OVMax= 8.91D-06 Cycle 10 Pass 1 IDiag 1: E= -258.772775229140 Delta-E= -0.000000000711 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -258.772775229140 IErMin=10 ErrMin= 1.16D-07 ErrMax= 1.16D-07 EMaxC= 1.00D-01 BMatC= 7.68D-13 BMatP= 8.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.781D-05 0.886D-05 0.932D-06-0.362D-05-0.856D-04-0.264D-03 Coeff-Com: -0.119D-02-0.139D-01 0.282D-01 0.987D+00 Coeff: -0.781D-05 0.886D-05 0.932D-06-0.362D-05-0.856D-04-0.264D-03 Coeff: -0.119D-02-0.139D-01 0.282D-01 0.987D+00 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=2.94D-08 MaxDP=3.16D-07 DE=-7.11D-10 OVMax= 5.84D-07 Cycle 11 Pass 1 IDiag 1: E= -258.772775229141 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.36D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -258.772775229141 IErMin=11 ErrMin= 2.36D-08 ErrMax= 2.36D-08 EMaxC= 1.00D-01 BMatC= 2.18D-14 BMatP= 7.68D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.911D-06 0.104D-05 0.422D-06-0.330D-06-0.452D-05-0.343D-04 Coeff-Com: 0.109D-03 0.673D-03-0.673D-02-0.268D-01 0.103D+01 Coeff: -0.911D-06 0.104D-05 0.422D-06-0.330D-06-0.452D-05-0.343D-04 Coeff: 0.109D-03 0.673D-03-0.673D-02-0.268D-01 0.103D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=2.74D-09 MaxDP=3.13D-08 DE=-1.02D-12 OVMax= 3.92D-08 SCF Done: E(RB+HF-LYP) = -258.772775229 A.U. after 11 cycles Convg = 0.2736D-08 -V/T = 2.5534 S**2 = 0.0000 KE= 1.665856985210D+02 PE=-7.286182816946D+02 EE= 2.238837941112D+02 Leave Link 502 at Mon Jun 2 10:18:02 2008, MaxMem= 1468006400 cpu: 4.5 (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 -- -19.50810 -10.59322 -3.91294 -2.56109 -2.54908 Alpha occ. eigenvalues -- -2.54820 -1.40669 -0.82369 -0.73681 -0.70643 Alpha occ. eigenvalues -- -0.69701 -0.63679 -0.63471 -0.63076 -0.63074 Alpha occ. eigenvalues -- -0.58144 Alpha virt. eigenvalues -- -0.34698 -0.30817 -0.28239 -0.19137 -0.17609 Alpha virt. eigenvalues -- -0.12299 -0.05726 -0.05167 -0.05000 -0.01563 Alpha virt. eigenvalues -- 0.09141 0.11646 0.25121 0.31151 0.31155 Alpha virt. eigenvalues -- 0.36763 0.38067 0.42510 0.48420 0.52135 Alpha virt. eigenvalues -- 0.54617 0.59849 1.45912 2.86161 Molecular Orbital Coefficients 12 13 14 15 16 O O O O O EIGENVALUES -- -0.63679 -0.63471 -0.63076 -0.63074 -0.58144 1 1 Ag 1S 0.00000 0.00555 0.00000 -0.00019 0.00748 2 2S 0.00000 0.00328 0.00000 -0.00170 -0.22755 3 3S 0.00000 0.00225 0.00000 0.00004 -0.00708 4 4PX 0.00000 0.00523 0.00000 -0.00257 -0.00601 5 4PY 0.00361 0.00000 -0.00229 0.00000 0.00000 6 4PZ 0.00000 0.00259 0.00000 0.00042 0.08022 7 5PX 0.00000 -0.00295 0.00000 0.00488 0.00971 8 5PY 0.00620 0.00000 0.00395 0.00000 0.00000 9 5PZ 0.00000 0.00447 0.00000 -0.00029 -0.06666 10 6PX 0.00000 -0.00301 0.00000 -0.00053 -0.00103 11 6PY -0.00538 0.00000 -0.00053 0.00000 0.00000 12 6PZ 0.00000 -0.00009 0.00000 -0.00010 -0.00423 13 7D 0 0.00000 0.15757 0.00000 -0.01689 0.68858 14 7D+1 0.00000 0.78698 0.00000 -0.12250 -0.12642 15 7D-1 0.81247 0.00000 -0.09301 0.00000 0.00000 16 7D+2 0.00000 0.12813 0.00000 0.87189 -0.00500 17 7D-2 0.09534 0.00000 0.87616 0.00000 0.00000 18 8D 0 0.00000 0.04585 0.00000 -0.00454 0.18686 19 8D+1 0.00000 0.20937 0.00000 -0.03118 -0.03303 20 8D-1 0.22150 0.00000 -0.02386 0.00000 0.00000 21 8D+2 0.00000 0.03221 0.00000 0.22615 -0.00083 22 8D-2 0.02385 0.00000 0.22721 0.00000 0.00000 23 2 C 1S 0.00000 -0.00360 0.00000 -0.00009 0.07991 24 2S 0.00000 0.00411 0.00000 0.00135 -0.16476 25 3S 0.00000 0.01604 0.00000 -0.00528 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0.00000 0.00030 0.00000 0.00000 0.00000 24 2S 0.00000 -0.00461 0.00022 0.00000 0.00000 25 3S 0.00000 -0.00430 -0.01368 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00265 0.00000 27 4PY 0.00001 0.00000 0.00000 0.00000 0.00409 28 4PZ 0.00000 0.00002 0.01195 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00189 0.00000 30 5PY -0.00001 0.00000 0.00000 0.00000 0.00155 31 5PZ 0.00000 0.00038 -0.00141 0.00000 0.00000 32 3 O 1S 0.00000 -0.00009 0.00000 0.00000 0.00000 33 2S 0.00000 0.00115 0.00000 0.00000 0.00000 34 3S 0.00000 0.00419 0.00030 -0.00010 0.00000 35 4PX 0.00000 -0.00011 0.00001 0.00000 0.00000 36 4PY 0.00005 0.00000 0.00000 0.00000 -0.00001 37 4PZ 0.00000 -0.00023 -0.00002 -0.00002 0.00000 38 5PX 0.00000 -0.00010 0.00060 -0.00007 0.00000 39 5PY 0.00013 0.00000 0.00000 0.00000 -0.00046 40 5PZ 0.00000 -0.00018 -0.00020 -0.00083 0.00000 16 17 18 19 20 16 7D+2 1.55391 17 7D-2 0.00000 1.55393 18 8D 0 0.00000 0.00000 0.10457 19 8D+1 0.00000 0.00000 0.00000 0.10792 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.10924 21 8D+2 0.17073 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.17074 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 -0.00028 0.00000 0.00000 24 2S 0.00000 0.00000 0.00471 0.00000 0.00000 25 3S 0.00000 0.00000 -0.01986 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00543 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00646 28 4PZ 0.00000 0.00000 0.00132 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00291 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 0.00209 31 5PZ 0.00000 0.00000 -0.00010 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 -0.00002 0.00001 0.00000 33 2S 0.00000 0.00000 0.00051 -0.00014 0.00000 34 3S 0.00000 0.00000 0.00211 -0.00091 0.00000 35 4PX 0.00000 0.00000 0.00092 -0.00006 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 -0.00047 37 4PZ 0.00000 0.00000 -0.00038 -0.00063 0.00000 38 5PX 0.00000 0.00000 0.00232 -0.00047 0.00000 39 5PY 0.00000 0.00001 0.00000 0.00000 -0.00208 40 5PZ 0.00001 0.00000 -0.00104 -0.00181 0.00000 21 22 23 24 25 21 8D+2 0.10449 22 8D-2 0.00000 0.10450 23 2 C 1S 0.00000 0.00000 2.09221 24 2S 0.00000 0.00000 -0.05112 0.53709 25 3S 0.00000 0.00000 -0.03305 0.30388 0.40394 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 -0.00021 0.00194 33 2S 0.00000 0.00000 -0.00027 0.00116 -0.02420 34 3S 0.00001 0.00000 0.00192 -0.04617 -0.05569 35 4PX 0.00000 0.00000 -0.00243 0.03928 -0.00153 36 4PY 0.00000 0.00001 0.00000 0.00000 0.00000 37 4PZ 0.00001 0.00000 -0.00267 0.04229 -0.00239 38 5PX 0.00003 0.00000 -0.00177 0.01701 0.00038 39 5PY 0.00000 0.00006 0.00000 0.00000 0.00000 40 5PZ 0.00004 0.00000 -0.00016 0.00315 -0.00812 26 27 28 29 30 26 4PX 0.47387 27 4PY 0.00000 0.36241 28 4PZ 0.00000 0.00000 0.58922 29 5PX 0.01517 0.00000 0.00000 0.01015 30 5PY 0.00000 0.03057 0.00000 0.00000 0.00892 31 5PZ 0.00000 0.00000 0.00809 0.00000 0.00000 32 3 O 1S -0.00175 0.00000 -0.00280 0.00021 0.00000 33 2S 0.02261 0.00000 0.03532 -0.00092 0.00000 34 3S -0.00676 0.00000 -0.00416 0.00406 0.00000 35 4PX -0.00303 0.00000 0.12008 0.00797 0.00000 36 4PY 0.00000 0.08202 0.00000 0.00000 0.01456 37 4PZ 0.12638 0.00000 0.01912 0.00072 0.00000 38 5PX 0.01366 0.00000 0.03076 0.00891 0.00000 39 5PY 0.00000 0.06933 0.00000 0.00000 0.01725 40 5PZ 0.03764 0.00000 0.00036 0.00225 0.00000 31 32 33 34 35 31 5PZ 0.01145 32 3 O 1S 0.00018 2.12022 33 2S -0.00007 -0.07294 0.62988 34 3S 0.00910 -0.04543 0.42258 0.53402 35 4PX 0.00050 0.00000 0.00000 0.00000 0.81273 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00452 0.00000 0.00000 0.00000 0.00000 38 5PX 0.00199 0.00000 0.00000 0.00000 0.11563 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.00429 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.82150 37 4PZ 0.00000 0.86175 38 5PX 0.00000 0.00000 0.07680 39 5PY 0.14844 0.00000 0.00000 0.10523 40 5PZ 0.00000 0.10714 0.00000 0.00000 0.06327 Gross orbital populations: 1 1 1 Ag 1S 1.98932 2 2S 0.30634 3 3S -0.01400 4 4PX 1.99816 5 4PY 1.99815 6 4PZ 1.99931 7 5PX 0.01002 8 5PY 0.00586 9 5PZ 0.09104 10 6PX -0.00005 11 6PY 0.00006 12 6PZ -0.00319 13 7D 0 1.65525 14 7D+1 1.68726 15 7D-1 1.67249 16 7D+2 1.72465 17 7D-2 1.72468 18 8D 0 0.26076 19 8D+1 0.28339 20 8D-1 0.28648 21 8D+2 0.27532 22 8D-2 0.27530 23 2 C 1S 1.99842 24 2S 0.90080 25 3S 0.66228 26 4PX 0.68979 27 4PY 0.55656 28 4PZ 0.84084 29 5PX 0.05382 30 5PY 0.07564 31 5PZ 0.04800 32 3 O 1S 1.99924 33 2S 1.01522 34 3S 0.82249 35 4PX 1.08858 36 4PY 1.06638 37 4PZ 1.15196 38 5PX 0.26456 39 5PY 0.33839 40 5PZ 0.20041 Condensed to atoms (all electrons): 1 2 3 1 Ag 18.017503 0.213971 -0.004863 2 C 0.213971 5.036358 0.575829 3 O -0.004863 0.575829 7.376263 Mulliken atomic charges: 1 1 Ag 0.773389 2 C 0.173841 3 O 0.052770 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.773389 2 C 0.173841 3 O 0.052770 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 387.4698 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1820 Y= 0.0000 Z= 1.1905 Tot= 1.2044 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.2361 YY= -25.6647 ZZ= -20.5099 XY= 0.0000 XZ= -0.5447 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0992 YY= -1.5278 ZZ= 3.6270 XY= 0.0000 XZ= -0.5447 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.8434 YYY= 0.0000 ZZZ= -64.3093 XYY= -3.4963 XXY= 0.0000 XXZ= -25.5232 XZZ= -6.5561 YZZ= 0.0000 YYZ= -23.9648 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -38.0897 YYYY= -20.8916 ZZZZ= -362.4012 XXXY= 0.0000 XXXZ= -32.0915 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -42.9221 ZZZY= 0.0000 XXYY= -9.7812 XXZZ= -71.6334 YYZZ= -64.3574 XXYZ= 0.0000 YYXZ= -10.3408 ZZXY= 0.0000 N-N= 7.937601383325D+01 E-N=-7.286182813053D+02 KE= 1.665856985210D+02 Orbital energies and kinetic energies (alpha): 1 2 12 O -0.63679 3.31095 13 O -0.63471 3.31631 14 O -0.63076 3.42877 15 O -0.63074 3.42782 16 O -0.58144 2.71952 17 V -0.34698 1.16577 18 V -0.30817 1.88536 19 V -0.28239 1.41490 20 V -0.19137 0.47065 21 V -0.17609 0.60470 Total kinetic energy from orbitals= 1.665856985210D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:18:02 2008, MaxMem= 1468006400 cpu: 0.9 (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= 1142. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:18:03 2008, MaxMem= 1468006400 cpu: 1.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 10:18:03 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Mon Jun 2 10:18:05 2008, MaxMem= 1468006400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 7.16139705D-02 1.60358596D-12 4.68397099D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.007795425 0.000000000 -0.048143071 2 6 0.055051893 0.000000000 0.084664199 3 8 -0.047256468 0.000000000 -0.036521128 ------------------------------------------------------------------- Cartesian Forces: Max 0.084664199 RMS 0.042353313 Leave Link 716 at Mon Jun 2 10:18:06 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.058307787 RMS 0.046732007 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=-1.66702672D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.13006490 RMS(Int)= 0.01093565 Iteration 2 RMS(Cart)= 0.00807260 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000278 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 0.04814 0.00000 0.22013 0.22013 3.92248 R2 2.23573 -0.05831 0.00000 -0.05050 -0.05050 2.18524 A1 2.44685 0.02888 0.00000 0.10831 0.10831 2.55515 Item Value Threshold Converged? Maximum Force 0.058308 0.000450 NO RMS Force 0.046732 0.000300 NO Maximum Displacement 0.161179 0.001800 NO RMS Displacement 0.137294 0.001200 NO Predicted change in Energy=-8.858069D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:18:07 2008, MaxMem= 1468006400 cpu: 0.8 (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 -0.032256 0.000000 -0.085292 2 6 0 0.054920 0.000000 1.988565 3 8 0 0.734743 0.000000 2.924005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.075689 0.000000 3 O 3.105505 1.156377 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): 307.8445477 3.0914027 3.0606672 Leave Link 202 at Mon Jun 2 10:18:07 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 76.9295771762 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 10:18:08 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= 1132. 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 10:18:08 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 10:18:09 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= 1611.39239770929 Leave Link 401 at Mon Jun 2 10:18:09 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 35520 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2146628. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467557428 LenX=1467557428 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -258.778372655439 DIIS: error= 6.06D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.778372655439 IErMin= 1 ErrMin= 6.06D-03 ErrMax= 6.06D-03 EMaxC= 1.00D-01 BMatC= 2.84D-03 BMatP= 2.84D-03 IDIUse=3 WtCom= 9.39D-01 WtEn= 6.06D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.252 Goal= None Shift= 0.000 GapD= 0.252 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.03D-03 MaxDP=3.20D-02 OVMax= 3.74D-02 Cycle 2 Pass 1 IDiag 1: E= -258.783297042292 Delta-E= -0.004924386853 Rises=F Damp=F DIIS: error= 6.30D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.783297042292 IErMin= 1 ErrMin= 6.06D-03 ErrMax= 6.30D-03 EMaxC= 1.00D-01 BMatC= 1.46D-03 BMatP= 2.84D-03 IDIUse=3 WtCom= 9.37D-01 WtEn= 6.30D-02 Coeff-Com: 0.363D+00 0.637D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.340D+00 0.660D+00 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=1.37D-03 MaxDP=2.31D-02 DE=-4.92D-03 OVMax= 2.65D-02 Cycle 3 Pass 1 IDiag 1: E= -258.781911364176 Delta-E= 0.001385678116 Rises=F Damp=F DIIS: error= 9.69D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -258.783297042292 IErMin= 1 ErrMin= 6.06D-03 ErrMax= 9.69D-03 EMaxC= 1.00D-01 BMatC= 3.26D-03 BMatP= 1.46D-03 IDIUse=3 WtCom= 9.22D-02 WtEn= 9.08D-01 Coeff-Com: -0.457D-01 0.622D+00 0.424D+00 Coeff-En: 0.000D+00 0.635D+00 0.365D+00 Coeff: -0.421D-02 0.634D+00 0.370D+00 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=7.54D-04 MaxDP=1.24D-02 DE= 1.39D-03 OVMax= 1.45D-02 Cycle 4 Pass 1 IDiag 1: E= -258.784416250051 Delta-E= -0.002504885874 Rises=F Damp=F DIIS: error= 1.11D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.784416250051 IErMin= 4 ErrMin= 1.11D-03 ErrMax= 1.11D-03 EMaxC= 1.00D-01 BMatC= 5.86D-05 BMatP= 1.46D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.11D-02 Coeff-Com: -0.267D-01 0.321D+00 0.159D+00 0.546D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.264D-01 0.318D+00 0.157D+00 0.552D+00 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=1.57D-04 MaxDP=1.64D-03 DE=-2.50D-03 OVMax= 2.05D-03 Cycle 5 Pass 1 IDiag 1: E= -258.784467249805 Delta-E= -0.000050999754 Rises=F Damp=F DIIS: error= 1.33D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.784467249805 IErMin= 5 ErrMin= 1.33D-04 ErrMax= 1.33D-04 EMaxC= 1.00D-01 BMatC= 7.94D-07 BMatP= 5.86D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 Coeff-Com: -0.291D-02 0.117D-01 0.151D-02 0.138D+00 0.852D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.291D-02 0.117D-01 0.151D-02 0.137D+00 0.852D+00 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=2.27D-05 MaxDP=2.81D-04 DE=-5.10D-05 OVMax= 2.63D-04 Cycle 6 Pass 1 IDiag 1: E= -258.784468072757 Delta-E= -0.000000822952 Rises=F Damp=F DIIS: error= 2.03D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.784468072757 IErMin= 6 ErrMin= 2.03D-05 ErrMax= 2.03D-05 EMaxC= 1.00D-01 BMatC= 2.12D-08 BMatP= 7.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-03-0.566D-02-0.569D-02 0.187D-01 0.176D+00 0.816D+00 Coeff: 0.176D-03-0.566D-02-0.569D-02 0.187D-01 0.176D+00 0.816D+00 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=5.14D-06 MaxDP=7.94D-05 DE=-8.23D-07 OVMax= 8.91D-05 Cycle 7 Pass 1 IDiag 1: E= -258.784468097768 Delta-E= -0.000000025011 Rises=F Damp=F DIIS: error= 5.21D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.784468097768 IErMin= 7 ErrMin= 5.21D-06 ErrMax= 5.21D-06 EMaxC= 1.00D-01 BMatC= 1.40D-09 BMatP= 2.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.231D-03-0.199D-02-0.179D-02-0.433D-02-0.298D-01 0.245D+00 Coeff-Com: 0.792D+00 Coeff: 0.231D-03-0.199D-02-0.179D-02-0.433D-02-0.298D-01 0.245D+00 Coeff: 0.792D+00 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=1.43D-05 DE=-2.50D-08 OVMax= 1.46D-05 Cycle 8 Pass 1 IDiag 1: E= -258.784468099738 Delta-E= -0.000000001971 Rises=F Damp=F DIIS: error= 6.27D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.784468099738 IErMin= 8 ErrMin= 6.27D-07 ErrMax= 6.27D-07 EMaxC= 1.00D-01 BMatC= 1.46D-11 BMatP= 1.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-04-0.804D-04 0.307D-04-0.569D-03-0.333D-02 0.134D-02 Coeff-Com: 0.199D-01 0.983D+00 Coeff: 0.112D-04-0.804D-04 0.307D-04-0.569D-03-0.333D-02 0.134D-02 Coeff: 0.199D-01 0.983D+00 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=8.96D-08 MaxDP=1.45D-06 DE=-1.97D-09 OVMax= 1.19D-06 Cycle 9 Pass 1 IDiag 1: E= -258.784468099753 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 5.41D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.784468099753 IErMin= 9 ErrMin= 5.41D-08 ErrMax= 5.41D-08 EMaxC= 1.00D-01 BMatC= 9.20D-14 BMatP= 1.46D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-05 0.206D-04 0.359D-04-0.155D-04 0.149D-03-0.309D-02 Coeff-Com: -0.848D-02 0.158D+00 0.854D+00 Coeff: -0.174D-05 0.206D-04 0.359D-04-0.155D-04 0.149D-03-0.309D-02 Coeff: -0.848D-02 0.158D+00 0.854D+00 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=1.28D-07 DE=-1.43D-11 OVMax= 2.36D-07 Cycle 10 Pass 1 IDiag 1: E= -258.784468099753 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.57D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -258.784468099753 IErMin=10 ErrMin= 5.57D-09 ErrMax= 5.57D-09 EMaxC= 1.00D-01 BMatC= 1.36D-15 BMatP= 9.20D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-06 0.911D-06-0.951D-06 0.419D-05 0.309D-04 0.812D-05 Coeff-Com: -0.378D-03-0.141D-01-0.732D-02 0.102D+01 Coeff: -0.115D-06 0.911D-06-0.951D-06 0.419D-05 0.309D-04 0.812D-05 Coeff: -0.378D-03-0.141D-01-0.732D-02 0.102D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=1.26D-09 MaxDP=1.33D-08 DE=-1.14D-13 OVMax= 1.80D-08 SCF Done: E(RB+HF-LYP) = -258.784468100 A.U. after 10 cycles Convg = 0.1264D-08 -V/T = 2.5527 S**2 = 0.0000 KE= 1.666713950075D+02 PE=-7.240964568924D+02 EE= 2.217110166089D+02 Leave Link 502 at Mon Jun 2 10:18:11 2008, MaxMem= 1468006400 cpu: 4.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1132. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:18:12 2008, MaxMem= 1468006400 cpu: 1.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 10:18:12 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 10:18:14 2008, MaxMem= 1468006400 cpu: 3.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 3.36239280D-02-2.35352947D-12 4.46295287D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.006721364 0.000000000 -0.018837417 2 6 0.021024985 0.000000000 0.020417327 3 8 -0.014303621 0.000000000 -0.001579910 ------------------------------------------------------------------- Cartesian Forces: Max 0.021024985 RMS 0.012762932 Leave Link 716 at Mon Jun 2 10:18:14 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023249918 RMS 0.018250999 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= 1.32D+00 RLast= 2.50D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.16460 R2 0.01428 1.17655 A1 -0.05978 0.07063 0.20643 Eigenvalues --- 0.11953 0.24629 1.18176 RFO step: Lambda=-3.46528791D-03. Quartic linear search produced a step of 1.09285. Iteration 1 RMS(Cart)= 0.18275964 RMS(Int)= 0.03991417 Iteration 2 RMS(Cart)= 0.03416553 RMS(Int)= 0.00023978 Iteration 3 RMS(Cart)= 0.00021932 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 3.92248 0.01910 0.24057 0.02492 0.26549 4.18797 R2 2.18524 -0.00969 -0.05519 0.02812 -0.02707 2.15816 A1 2.55515 0.02325 0.11836 0.10477 0.22313 2.77829 Item Value Threshold Converged? Maximum Force 0.023250 0.000450 NO RMS Force 0.018251 0.000300 NO Maximum Displacement 0.210882 0.001800 NO RMS Displacement 0.215268 0.001200 NO Predicted change in Energy=-3.220934D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:18:14 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 -0.090589 0.000000 -0.196886 2 6 0 0.161644 0.000000 2.004893 3 8 0 0.686352 0.000000 3.019272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.216180 0.000000 3 O 3.308672 1.142052 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): 766.6541230 2.7073864 2.6978591 Leave Link 202 at Mon Jun 2 10:18:15 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 73.7722643929 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 10:18:15 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= 1120. 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 10:18:16 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 10:18:16 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 1613.91473637507 Leave Link 401 at Mon Jun 2 10:18:16 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 35520 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2146628. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467557428 LenX=1467557428 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -258.769344879682 DIIS: error= 1.34D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.769344879682 IErMin= 1 ErrMin= 1.34D-02 ErrMax= 1.34D-02 EMaxC= 1.00D-01 BMatC= 9.30D-03 BMatP= 9.30D-03 IDIUse=3 WtCom= 8.66D-01 WtEn= 1.34D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.71D-02 MaxDP=2.34D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -258.650867063974 Delta-E= 0.118477815708 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.65D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -258.769344879682 IErMin= 1 ErrMin= 1.34D-02 ErrMax= 1.65D-01 EMaxC= 1.00D+00 BMatC= 2.49D-01 BMatP= 9.30D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.961D+00 0.387D-01 Coeff: 0.961D+00 0.387D-01 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=4.98D-03 MaxDP=6.45D-02 DE= 1.18D-01 OVMax= 5.75D-02 Cycle 3 Pass 1 IDiag 1: E= -258.790301132553 Delta-E= -0.139434068578 Rises=F Damp=F DIIS: error= 2.62D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -258.790301132553 IErMin= 3 ErrMin= 2.62D-03 ErrMax= 2.62D-03 EMaxC= 1.00D+00 BMatC= 1.24D-04 BMatP= 9.30D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.750D-01 0.957D-03 0.107D+01 Coeff: -0.750D-01 0.957D-03 0.107D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=5.29D-04 MaxDP=6.31D-03 DE=-1.39D-01 OVMax= 8.23D-03 Cycle 4 Pass 1 IDiag 1: E= -258.790443489914 Delta-E= -0.000142357361 Rises=F Damp=F DIIS: error= 1.91D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.790443489914 IErMin= 4 ErrMin= 1.91D-03 ErrMax= 1.91D-03 EMaxC= 1.00D+00 BMatC= 1.32D-04 BMatP= 1.24D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.502D-01 0.274D-02 0.620D+00 0.428D+00 Coeff: -0.502D-01 0.274D-02 0.620D+00 0.428D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=2.61D-04 MaxDP=4.00D-03 DE=-1.42D-04 OVMax= 4.84D-03 Cycle 5 Pass 1 IDiag 1: E= -258.790526590513 Delta-E= -0.000083100599 Rises=F Damp=F DIIS: error= 9.66D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.790526590513 IErMin= 5 ErrMin= 9.66D-04 ErrMax= 9.66D-04 EMaxC= 1.00D+00 BMatC= 3.28D-05 BMatP= 1.24D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.515D-02-0.596D-03 0.530D-01 0.322D+00 0.630D+00 Coeff: -0.515D-02-0.596D-03 0.530D-01 0.322D+00 0.630D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=8.79D-05 MaxDP=1.62D-03 DE=-8.31D-05 OVMax= 1.63D-03 Cycle 6 Pass 1 IDiag 1: E= -258.790552194499 Delta-E= -0.000025603986 Rises=F Damp=F DIIS: error= 7.01D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.790552194499 IErMin= 6 ErrMin= 7.01D-05 ErrMax= 7.01D-05 EMaxC= 1.00D+00 BMatC= 2.46D-07 BMatP= 3.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.797D-04-0.731D-04-0.538D-02 0.955D-01 0.200D+00 0.711D+00 Coeff: -0.797D-04-0.731D-04-0.538D-02 0.955D-01 0.200D+00 0.711D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.72D-05 MaxDP=2.21D-04 DE=-2.56D-05 OVMax= 2.25D-04 Cycle 7 Pass 1 IDiag 1: E= -258.790552525838 Delta-E= -0.000000331339 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.790552525838 IErMin= 7 ErrMin= 1.15D-05 ErrMax= 1.15D-05 EMaxC= 1.00D+00 BMatC= 9.12D-09 BMatP= 2.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.463D-03 0.594D-04-0.665D-02-0.557D-02 0.284D-03 0.105D+00 Coeff-Com: 0.906D+00 Coeff: 0.463D-03 0.594D-04-0.665D-02-0.557D-02 0.284D-03 0.105D+00 Coeff: 0.906D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=3.90D-06 MaxDP=5.25D-05 DE=-3.31D-07 OVMax= 4.61D-05 Cycle 8 Pass 1 IDiag 1: E= -258.790552537272 Delta-E= -0.000000011434 Rises=F Damp=F DIIS: error= 7.28D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.790552537272 IErMin= 8 ErrMin= 7.28D-06 ErrMax= 7.28D-06 EMaxC= 1.00D+00 BMatC= 1.51D-09 BMatP= 9.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-03-0.271D-05-0.259D-02-0.605D-02-0.700D-02 0.179D-01 Coeff-Com: 0.386D+00 0.612D+00 Coeff: 0.201D-03-0.271D-05-0.259D-02-0.605D-02-0.700D-02 0.179D-01 Coeff: 0.386D+00 0.612D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=9.22D-07 MaxDP=1.06D-05 DE=-1.14D-08 OVMax= 8.64D-06 Cycle 9 Pass 1 IDiag 1: E= -258.790552538836 Delta-E= -0.000000001564 Rises=F Damp=F DIIS: error= 4.59D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.790552538836 IErMin= 9 ErrMin= 4.59D-07 ErrMax= 4.59D-07 EMaxC= 1.00D+00 BMatC= 6.86D-12 BMatP= 1.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-04 0.278D-06-0.193D-03-0.473D-03-0.686D-03-0.283D-03 Coeff-Com: 0.320D-01 0.854D-01 0.884D+00 Coeff: 0.172D-04 0.278D-06-0.193D-03-0.473D-03-0.686D-03-0.283D-03 Coeff: 0.320D-01 0.854D-01 0.884D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=9.37D-08 MaxDP=7.55D-07 DE=-1.56D-09 OVMax= 1.40D-06 Cycle 10 Pass 1 IDiag 1: E= -258.790552538845 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 5.87D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -258.790552538845 IErMin=10 ErrMin= 5.87D-08 ErrMax= 5.87D-08 EMaxC= 1.00D+00 BMatC= 1.70D-13 BMatP= 6.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-05 0.448D-08 0.395D-04 0.948D-04 0.531D-04-0.730D-03 Coeff-Com: -0.627D-02-0.551D-02 0.128D+00 0.885D+00 Coeff: -0.278D-05 0.448D-08 0.395D-04 0.948D-04 0.531D-04-0.730D-03 Coeff: -0.627D-02-0.551D-02 0.128D+00 0.885D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.79D-08 MaxDP=1.78D-07 DE=-9.44D-12 OVMax= 2.75D-07 Cycle 11 Pass 1 IDiag 1: E= -258.790552538845 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.23D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -258.790552538845 IErMin=11 ErrMin= 4.23D-09 ErrMax= 4.23D-09 EMaxC= 1.00D+00 BMatC= 7.92D-16 BMatP= 1.70D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.297D-07-0.312D-08-0.900D-06-0.372D-05 0.534D-06 0.534D-04 Coeff-Com: 0.175D-03 0.232D-03-0.184D-01-0.708D-01 0.109D+01 Coeff: 0.297D-07-0.312D-08-0.900D-06-0.372D-05 0.534D-06 0.534D-04 Coeff: 0.175D-03 0.232D-03-0.184D-01-0.708D-01 0.109D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.87D-09 MaxDP=3.09D-08 DE=-2.27D-13 OVMax= 4.87D-08 SCF Done: E(RB+HF-LYP) = -258.790552539 A.U. after 11 cycles Convg = 0.1872D-08 -V/T = 2.5521 S**2 = 0.0000 KE= 1.667311652276D+02 PE=-7.181432972504D+02 EE= 2.188493150911D+02 Leave Link 502 at Mon Jun 2 10:18:18 2008, MaxMem= 1468006400 cpu: 4.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1120. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:18:19 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 10:18:19 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 10:18:21 2008, MaxMem= 1468006400 cpu: 3.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-4.46645305D-02 2.46149874D-12 3.43811633D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.003047953 0.000000000 0.001027979 2 6 -0.000637346 0.000000000 -0.021582182 3 8 0.003685299 0.000000000 0.020554203 ------------------------------------------------------------------- Cartesian Forces: Max 0.021582182 RMS 0.010069758 Leave Link 716 at Mon Jun 2 10:18:21 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019953086 RMS 0.013841869 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 1 2 3 Trust test= 1.89D+00 RLast= 3.48D-01 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 A1 R1 0.15204 R2 -0.04206 1.33735 A1 -0.09736 0.07945 0.17019 Eigenvalues --- 0.06292 0.25193 1.34472 RFO step: Lambda=-1.22996076D-03. Quartic linear search produced a step of 0.37495. Iteration 1 RMS(Cart)= 0.11406544 RMS(Int)= 0.00622040 Iteration 2 RMS(Cart)= 0.00553535 RMS(Int)= 0.00000694 Iteration 3 RMS(Cart)= 0.00000813 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 4.18797 -0.00068 0.09955 0.00057 0.10012 4.28809 R2 2.15816 0.01995 -0.01015 0.01975 0.00960 2.16777 A1 2.77829 0.01327 0.08366 0.05606 0.13973 2.91801 Item Value Threshold Converged? Maximum Force 0.019953 0.000450 NO RMS Force 0.013842 0.000300 NO Maximum Displacement 0.125386 0.001800 NO RMS Displacement 0.113473 0.001200 NO Predicted change in Energy=-7.895063D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:18:22 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.122793 0.000000 -0.240768 2 6 0 0.227996 0.000000 2.001115 3 8 0 0.652205 0.000000 3.066931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.269161 0.000000 3 O 3.397278 1.147134 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): 1963.7400462 2.5669820 2.5636308 Leave Link 202 at Mon Jun 2 10:18:22 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 72.4041061485 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= 1113. 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: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. 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. 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= 1614.84906347964 Leave Link 401 at Mon Jun 2 10:18:24 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 35520 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2146628. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467557428 LenX=1467557428 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -258.783419310001 DIIS: error= 9.09D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.783419310001 IErMin= 1 ErrMin= 9.09D-03 ErrMax= 9.09D-03 EMaxC= 1.00D-01 BMatC= 3.71D-03 BMatP= 3.71D-03 IDIUse=3 WtCom= 9.09D-01 WtEn= 9.09D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.247 Goal= None Shift= 0.000 GapD= 0.247 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.03D-03 MaxDP=3.49D-02 OVMax= 3.57D-02 Cycle 2 Pass 1 IDiag 1: E= -258.791728340183 Delta-E= -0.008309030183 Rises=F Damp=F DIIS: error= 1.91D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.791728340183 IErMin= 2 ErrMin= 1.91D-03 ErrMax= 1.91D-03 EMaxC= 1.00D-01 BMatC= 6.93D-05 BMatP= 3.71D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.91D-02 Coeff-Com: -0.770D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.755D-01 0.108D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=3.91D-04 MaxDP=4.78D-03 DE=-8.31D-03 OVMax= 4.85D-03 Cycle 3 Pass 1 IDiag 1: E= -258.791787400723 Delta-E= -0.000059060539 Rises=F Damp=F DIIS: error= 1.34D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -258.791787400723 IErMin= 3 ErrMin= 1.34D-03 ErrMax= 1.34D-03 EMaxC= 1.00D-01 BMatC= 7.09D-05 BMatP= 6.93D-05 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.34D-02 Coeff-Com: -0.490D-01 0.600D+00 0.449D+00 Coeff-En: 0.000D+00 0.148D+00 0.852D+00 Coeff: -0.484D-01 0.594D+00 0.454D+00 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=2.15D-04 MaxDP=2.97D-03 DE=-5.91D-05 OVMax= 3.78D-03 Cycle 4 Pass 1 IDiag 1: E= -258.791832625438 Delta-E= -0.000045224716 Rises=F Damp=F DIIS: error= 9.08D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.791832625438 IErMin= 4 ErrMin= 9.08D-04 ErrMax= 9.08D-04 EMaxC= 1.00D-01 BMatC= 2.80D-05 BMatP= 6.93D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.08D-03 Coeff-Com: -0.206D-01 0.223D+00 0.353D+00 0.445D+00 Coeff-En: 0.000D+00 0.000D+00 0.274D+00 0.726D+00 Coeff: -0.204D-01 0.221D+00 0.352D+00 0.448D+00 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=9.08D-05 MaxDP=1.63D-03 DE=-4.52D-05 OVMax= 1.70D-03 Cycle 5 Pass 1 IDiag 1: E= -258.791852620937 Delta-E= -0.000019995498 Rises=F Damp=F DIIS: error= 1.88D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.791852620937 IErMin= 5 ErrMin= 1.88D-04 ErrMax= 1.88D-04 EMaxC= 1.00D-01 BMatC= 1.76D-06 BMatP= 2.80D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.88D-03 Coeff-Com: -0.226D-02 0.164D-01 0.123D+00 0.257D+00 0.606D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.410D-01 0.959D+00 Coeff: -0.225D-02 0.163D-01 0.122D+00 0.257D+00 0.607D+00 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=2.84D-05 MaxDP=2.89D-04 DE=-2.00D-05 OVMax= 3.03D-04 Cycle 6 Pass 1 IDiag 1: E= -258.791854202579 Delta-E= -0.000001581642 Rises=F Damp=F DIIS: error= 2.84D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.791854202579 IErMin= 6 ErrMin= 2.84D-05 ErrMax= 2.84D-05 EMaxC= 1.00D-01 BMatC= 3.99D-08 BMatP= 1.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.469D-03-0.813D-02 0.261D-01 0.634D-01 0.220D+00 0.699D+00 Coeff: 0.469D-03-0.813D-02 0.261D-01 0.634D-01 0.220D+00 0.699D+00 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=6.16D-06 MaxDP=7.43D-05 DE=-1.58D-06 OVMax= 7.64D-05 Cycle 7 Pass 1 IDiag 1: E= -258.791854249460 Delta-E= -0.000000046881 Rises=F Damp=F DIIS: error= 3.45D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.791854249460 IErMin= 7 ErrMin= 3.45D-06 ErrMax= 3.45D-06 EMaxC= 1.00D-01 BMatC= 9.52D-10 BMatP= 3.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.319D-03-0.397D-02-0.535D-02-0.740D-02-0.428D-02 0.133D+00 Coeff-Com: 0.888D+00 Coeff: 0.319D-03-0.397D-02-0.535D-02-0.740D-02-0.428D-02 0.133D+00 Coeff: 0.888D+00 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=1.34D-05 DE=-4.69D-08 OVMax= 1.44D-05 Cycle 8 Pass 1 IDiag 1: E= -258.791854250901 Delta-E= -0.000000001441 Rises=F Damp=F DIIS: error= 5.16D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.791854250901 IErMin= 8 ErrMin= 5.16D-07 ErrMax= 5.16D-07 EMaxC= 1.00D-01 BMatC= 5.77D-12 BMatP= 9.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.538D-04-0.628D-03-0.101D-02-0.162D-02-0.179D-02 0.178D-01 Coeff-Com: 0.157D+00 0.830D+00 Coeff: 0.538D-04-0.628D-03-0.101D-02-0.162D-02-0.179D-02 0.178D-01 Coeff: 0.157D+00 0.830D+00 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=1.11D-06 DE=-1.44D-09 OVMax= 2.12D-06 Cycle 9 Pass 1 IDiag 1: E= -258.791854250914 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 3.49D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.791854250914 IErMin= 9 ErrMin= 3.49D-08 ErrMax= 3.49D-08 EMaxC= 1.00D-01 BMatC= 5.90D-14 BMatP= 5.77D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.465D-05 0.602D-04 0.889D-04 0.108D-03 0.419D-04-0.270D-02 Coeff-Com: -0.152D-01 0.234D-01 0.994D+00 Coeff: -0.465D-05 0.602D-04 0.889D-04 0.108D-03 0.419D-04-0.270D-02 Coeff: -0.152D-01 0.234D-01 0.994D+00 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.46D-08 MaxDP=2.14D-07 DE=-1.27D-11 OVMax= 3.24D-07 Cycle 10 Pass 1 IDiag 1: E= -258.791854250914 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.77D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -258.791854250914 IErMin=10 ErrMin= 3.77D-09 ErrMax= 3.77D-09 EMaxC= 1.00D-01 BMatC= 3.29D-16 BMatP= 5.90D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.283D-06-0.398D-05-0.836D-05-0.741D-05-0.413D-05 0.234D-03 Coeff-Com: 0.133D-02-0.536D-02-0.131D+00 0.113D+01 Coeff: 0.283D-06-0.398D-05-0.836D-05-0.741D-05-0.413D-05 0.234D-03 Coeff: 0.133D-02-0.536D-02-0.131D+00 0.113D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.48D-09 MaxDP=2.78D-08 DE=-3.98D-13 OVMax= 4.28D-08 SCF Done: E(RB+HF-LYP) = -258.791854251 A.U. after 10 cycles Convg = 0.1475D-08 -V/T = 2.5523 S**2 = 0.0000 KE= 1.667136387662D+02 PE=-7.155082388088D+02 EE= 2.175986396432D+02 Leave Link 502 at Mon Jun 2 10:18:25 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= 1113. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:18:26 2008, MaxMem= 1468006400 cpu: 1.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 10:18:26 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 10:18:28 2008, MaxMem= 1468006400 cpu: 3.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-9.11045935D-02-3.76408932D-12 2.78840086D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.001044298 0.000000000 0.005206028 2 6 0.001622617 0.000000000 -0.013558572 3 8 -0.000578319 0.000000000 0.008352544 ------------------------------------------------------------------- Cartesian Forces: Max 0.013558572 RMS 0.005624949 Leave Link 716 at Mon Jun 2 10:18:28 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007864748 RMS 0.006919085 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 Trust test= 1.65D+00 RLast= 1.72D-01 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 A1 R1 0.17820 R2 -0.03194 1.30448 A1 -0.09468 0.02201 0.10505 Eigenvalues --- 0.04012 0.24171 1.30589 RFO step: Lambda=-3.24055810D-04. Quartic linear search produced a step of 0.62118. Iteration 1 RMS(Cart)= 0.07869365 RMS(Int)= 0.00407051 Iteration 2 RMS(Cart)= 0.00372941 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000211 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 4.28809 -0.00498 0.06219 -0.02747 0.03472 4.32282 R2 2.16777 0.00755 0.00597 -0.00117 0.00479 2.17256 A1 2.91801 0.00786 0.08679 0.02452 0.11131 3.02933 Item Value Threshold Converged? Maximum Force 0.007865 0.000450 NO RMS Force 0.006919 0.000300 NO Maximum Displacement 0.100854 0.001800 NO RMS Displacement 0.078483 0.001200 NO Predicted change in Energy=-3.249523D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:18:28 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 -0.144608 0.000000 -0.255412 2 6 0 0.281365 0.000000 1.992113 3 8 0 0.620650 0.000000 3.090578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.287536 0.000000 3 O 3.432386 1.149670 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): 7689.6988598 2.5154223 2.5145997 Leave Link 202 at Mon Jun 2 10:18:29 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 71.8995498115 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 10:18:29 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1110. 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 10:18:30 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 10:18:30 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 1615.18441766467 Leave Link 401 at Mon Jun 2 10:18:30 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 35520 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2146628. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467557428 LenX=1467557428 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -258.787014133413 DIIS: error= 7.73D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.787014133413 IErMin= 1 ErrMin= 7.73D-03 ErrMax= 7.73D-03 EMaxC= 1.00D-01 BMatC= 2.32D-03 BMatP= 2.32D-03 IDIUse=3 WtCom= 9.23D-01 WtEn= 7.73D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.247 Goal= None Shift= 0.000 GapD= 0.247 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.39D-03 MaxDP=3.20D-02 OVMax= 2.73D-02 Cycle 2 Pass 1 IDiag 1: E= -258.792268169035 Delta-E= -0.005254035622 Rises=F Damp=F DIIS: error= 1.59D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.792268169035 IErMin= 2 ErrMin= 1.59D-03 ErrMax= 1.59D-03 EMaxC= 1.00D-01 BMatC= 3.58D-05 BMatP= 2.32D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.59D-02 Coeff-Com: -0.845D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.832D-01 0.108D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=2.47D-04 MaxDP=3.04D-03 DE=-5.25D-03 OVMax= 3.97D-03 Cycle 3 Pass 1 IDiag 1: E= -258.792327552700 Delta-E= -0.000059383665 Rises=F Damp=F DIIS: error= 4.81D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -258.792327552700 IErMin= 3 ErrMin= 4.81D-04 ErrMax= 4.81D-04 EMaxC= 1.00D-01 BMatC= 1.18D-05 BMatP= 3.58D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.81D-03 Coeff-Com: -0.379D-01 0.433D+00 0.605D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.377D-01 0.431D+00 0.607D+00 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=1.07D-04 MaxDP=1.82D-03 DE=-5.94D-05 OVMax= 1.89D-03 Cycle 4 Pass 1 IDiag 1: E= -258.792326738479 Delta-E= 0.000000814220 Rises=F Damp=F DIIS: error= 6.46D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -258.792327552700 IErMin= 3 ErrMin= 4.81D-04 ErrMax= 6.46D-04 EMaxC= 1.00D-01 BMatC= 1.42D-05 BMatP= 1.18D-05 IDIUse=3 WtCom= 2.82D-01 WtEn= 7.18D-01 Coeff-Com: -0.950D-02 0.965D-01 0.501D+00 0.412D+00 Coeff-En: 0.000D+00 0.000D+00 0.515D+00 0.485D+00 Coeff: -0.268D-02 0.272D-01 0.511D+00 0.464D+00 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=6.88D-05 MaxDP=1.09D-03 DE= 8.14D-07 OVMax= 1.34D-03 Cycle 5 Pass 1 IDiag 1: E= -258.792336923765 Delta-E= -0.000010185286 Rises=F Damp=F DIIS: error= 1.56D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.792336923765 IErMin= 5 ErrMin= 1.56D-04 ErrMax= 1.56D-04 EMaxC= 1.00D-01 BMatC= 1.05D-06 BMatP= 1.18D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03 Coeff-Com: -0.131D-02 0.672D-02 0.237D+00 0.286D+00 0.472D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.773D-01 0.923D+00 Coeff: -0.131D-02 0.671D-02 0.236D+00 0.285D+00 0.473D+00 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=2.12D-05 MaxDP=2.33D-04 DE=-1.02D-05 OVMax= 2.69D-04 Cycle 6 Pass 1 IDiag 1: E= -258.792337921175 Delta-E= -0.000000997410 Rises=F Damp=F DIIS: error= 1.77D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.792337921175 IErMin= 6 ErrMin= 1.77D-05 ErrMax= 1.77D-05 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 1.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.575D-03-0.891D-02 0.363D-01 0.640D-01 0.154D+00 0.754D+00 Coeff: 0.575D-03-0.891D-02 0.363D-01 0.640D-01 0.154D+00 0.754D+00 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=3.50D-06 MaxDP=3.21D-05 DE=-9.97D-07 OVMax= 3.47D-05 Cycle 7 Pass 1 IDiag 1: E= -258.792337934461 Delta-E= -0.000000013285 Rises=F Damp=F DIIS: error= 3.02D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.792337934461 IErMin= 7 ErrMin= 3.02D-06 ErrMax= 3.02D-06 EMaxC= 1.00D-01 BMatC= 7.48D-10 BMatP= 1.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.325D-03-0.404D-02-0.783D-02-0.372D-02 0.129D-01 0.234D+00 Coeff-Com: 0.768D+00 Coeff: 0.325D-03-0.404D-02-0.783D-02-0.372D-02 0.129D-01 0.234D+00 Coeff: 0.768D+00 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=9.47D-07 MaxDP=9.28D-06 DE=-1.33D-08 OVMax= 1.24D-05 Cycle 8 Pass 1 IDiag 1: E= -258.792337935440 Delta-E= -0.000000000980 Rises=F Damp=F DIIS: error= 4.64D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.792337935440 IErMin= 8 ErrMin= 4.64D-07 ErrMax= 4.64D-07 EMaxC= 1.00D-01 BMatC= 6.46D-12 BMatP= 7.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.612D-04-0.715D-03-0.199D-02-0.137D-02 0.526D-03 0.377D-01 Coeff-Com: 0.165D+00 0.801D+00 Coeff: 0.612D-04-0.715D-03-0.199D-02-0.137D-02 0.526D-03 0.377D-01 Coeff: 0.165D+00 0.801D+00 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=1.01D-06 DE=-9.80D-10 OVMax= 1.79D-06 Cycle 9 Pass 1 IDiag 1: E= -258.792337935453 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 2.41D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.792337935453 IErMin= 9 ErrMin= 2.41D-08 ErrMax= 2.41D-08 EMaxC= 1.00D-01 BMatC= 2.71D-14 BMatP= 6.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.489D-05 0.627D-04 0.140D-03 0.734D-04-0.260D-03-0.443D-02 Coeff-Com: -0.138D-01-0.661D-03 0.102D+01 Coeff: -0.489D-05 0.627D-04 0.140D-03 0.734D-04-0.260D-03-0.443D-02 Coeff: -0.138D-01-0.661D-03 0.102D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=1.77D-07 DE=-1.24D-11 OVMax= 2.79D-07 Cycle 10 Pass 1 IDiag 1: E= -258.792337935453 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.79D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -258.792337935453 IErMin=10 ErrMin= 2.79D-09 ErrMax= 2.79D-09 EMaxC= 1.00D-01 BMatC= 1.67D-16 BMatP= 2.71D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.293D-06-0.407D-05-0.114D-04-0.813D-05 0.274D-04 0.384D-03 Coeff-Com: 0.117D-02-0.202D-02-0.136D+00 0.114D+01 Coeff: 0.293D-06-0.407D-05-0.114D-04-0.813D-05 0.274D-04 0.384D-03 Coeff: 0.117D-02-0.202D-02-0.136D+00 0.114D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=1.17D-09 MaxDP=2.19D-08 DE= 1.14D-13 OVMax= 3.52D-08 SCF Done: E(RB+HF-LYP) = -258.792337935 A.U. after 10 cycles Convg = 0.1165D-08 -V/T = 2.5524 S**2 = 0.0000 KE= 1.667042902005D+02 PE=-7.145325904771D+02 EE= 2.171364125295D+02 Leave Link 502 at Mon Jun 2 10:18:32 2008, MaxMem= 1468006400 cpu: 4.0 (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= 1110. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:18:33 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 10:18:33 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 10:18:35 2008, MaxMem= 1468006400 cpu: 3.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.20602858D-01 1.42140191D-12 2.54909489D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000216332 0.000000000 0.006246905 2 6 0.001043121 0.000000000 -0.008229080 3 8 -0.001259453 0.000000000 0.001982175 ------------------------------------------------------------------- Cartesian Forces: Max 0.008229080 RMS 0.003549518 Leave Link 716 at Mon Jun 2 10:18:35 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006177090 RMS 0.004323118 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= 1.49D+00 RLast= 1.17D-01 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 A1 R1 0.18200 R2 0.03549 1.31184 A1 -0.04757 -0.01341 0.05059 Eigenvalues --- 0.03518 0.19613 1.31313 RFO step: Lambda=-2.52272824D-04. Quartic linear search produced a step of 0.47440. Iteration 1 RMS(Cart)= 0.04272430 RMS(Int)= 0.00134167 Iteration 2 RMS(Cart)= 0.00124367 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 4.32282 -0.00618 0.01647 -0.03418 -0.01771 4.30511 R2 2.17256 0.00152 0.00227 0.00001 0.00229 2.17485 A1 3.02933 0.00395 0.05281 0.01042 0.06322 3.09255 Item Value Threshold Converged? Maximum Force 0.006177 0.000450 NO RMS Force 0.004323 0.000300 NO Maximum Displacement 0.055629 0.001800 NO RMS Displacement 0.042779 0.001200 NO Predicted change in Energy=-1.796240D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:18:35 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 -0.153919 0.000000 -0.249021 2 6 0 0.310803 0.000000 1.981242 3 8 0 0.600523 0.000000 3.095058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.278166 0.000000 3 O 3.428126 1.150880 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): 40257.1872059 2.5244711 2.5243129 Leave Link 202 at Mon Jun 2 10:18:36 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 16 alpha electrons 16 beta electrons nuclear repulsion energy 72.0139137591 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 10:18:36 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= 1111. 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 10:18:36 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 10:18:37 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= 1615.08243606345 Leave Link 401 at Mon Jun 2 10:18:37 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= -258.790903273854 DIIS: error= 4.54D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.790903273854 IErMin= 1 ErrMin= 4.54D-03 ErrMax= 4.54D-03 EMaxC= 1.00D-01 BMatC= 7.48D-04 BMatP= 7.48D-04 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.54D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.248 Goal= None Shift= 0.000 GapD= 0.248 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.36D-03 MaxDP=1.95D-02 OVMax= 1.58D-02 Cycle 2 Pass 1 IDiag 1: E= -258.792596877439 Delta-E= -0.001693603585 Rises=F Damp=F DIIS: error= 9.15D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.792596877439 IErMin= 2 ErrMin= 9.15D-04 ErrMax= 9.15D-04 EMaxC= 1.00D-01 BMatC= 2.02D-05 BMatP= 7.48D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.15D-03 Coeff-Com: -0.643D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.637D-01 0.106D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=2.18D-04 MaxDP=3.10D-03 DE=-1.69D-03 OVMax= 3.57D-03 Cycle 3 Pass 1 IDiag 1: E= -258.792559360700 Delta-E= 0.000037516738 Rises=F Damp=F DIIS: error= 1.62D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -258.792596877439 IErMin= 2 ErrMin= 9.15D-04 ErrMax= 1.62D-03 EMaxC= 1.00D-01 BMatC= 8.55D-05 BMatP= 2.02D-05 IDIUse=3 WtCom= 1.99D-01 WtEn= 8.01D-01 Coeff-Com: -0.652D-01 0.766D+00 0.299D+00 Coeff-En: 0.000D+00 0.723D+00 0.277D+00 Coeff: -0.130D-01 0.731D+00 0.282D+00 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=1.47D-04 MaxDP=2.55D-03 DE= 3.75D-05 OVMax= 2.99D-03 Cycle 4 Pass 1 IDiag 1: E= -258.792624833008 Delta-E= -0.000065472308 Rises=F Damp=F DIIS: error= 1.78D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.792624833008 IErMin= 4 ErrMin= 1.78D-04 ErrMax= 1.78D-04 EMaxC= 1.00D-01 BMatC= 1.17D-06 BMatP= 2.02D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03 Coeff-Com: -0.762D-02 0.328D-01 0.108D+00 0.867D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.761D-02 0.327D-01 0.108D+00 0.867D+00 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=2.63D-05 MaxDP=3.19D-04 DE=-6.55D-05 OVMax= 3.95D-04 Cycle 5 Pass 1 IDiag 1: E= -258.792625883018 Delta-E= -0.000001050010 Rises=F Damp=F DIIS: error= 5.18D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.792625883018 IErMin= 5 ErrMin= 5.18D-05 ErrMax= 5.18D-05 EMaxC= 1.00D-01 BMatC= 8.53D-08 BMatP= 1.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-02-0.150D-01 0.388D-01 0.418D+00 0.560D+00 Coeff: -0.108D-02-0.150D-01 0.388D-01 0.418D+00 0.560D+00 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=7.26D-06 MaxDP=8.53D-05 DE=-1.05D-06 OVMax= 6.22D-05 Cycle 6 Pass 1 IDiag 1: E= -258.792625966936 Delta-E= -0.000000083919 Rises=F Damp=F DIIS: error= 6.79D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.792625966936 IErMin= 6 ErrMin= 6.79D-06 ErrMax= 6.79D-06 EMaxC= 1.00D-01 BMatC= 2.32D-09 BMatP= 8.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.750D-03-0.106D-01-0.339D-02 0.123D-01 0.139D+00 0.862D+00 Coeff: 0.750D-03-0.106D-01-0.339D-02 0.123D-01 0.139D+00 0.862D+00 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=1.75D-06 MaxDP=1.32D-05 DE=-8.39D-08 OVMax= 2.48D-05 Cycle 7 Pass 1 IDiag 1: E= -258.792625970049 Delta-E= -0.000000003112 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.792625970049 IErMin= 7 ErrMin= 1.08D-06 ErrMax= 1.08D-06 EMaxC= 1.00D-01 BMatC= 7.64D-11 BMatP= 2.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-03-0.263D-02-0.205D-02-0.101D-01 0.187D-01 0.237D+00 Coeff-Com: 0.758D+00 Coeff: 0.258D-03-0.263D-02-0.205D-02-0.101D-01 0.187D-01 0.237D+00 Coeff: 0.758D+00 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=3.44D-07 MaxDP=3.67D-06 DE=-3.11D-09 OVMax= 5.08D-06 Cycle 8 Pass 1 IDiag 1: E= -258.792625970166 Delta-E= -0.000000000117 Rises=F Damp=F DIIS: error= 2.13D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.792625970166 IErMin= 8 ErrMin= 2.13D-07 ErrMax= 2.13D-07 EMaxC= 1.00D-01 BMatC= 3.26D-12 BMatP= 7.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.613D-04-0.559D-03-0.569D-03-0.309D-02 0.248D-02 0.499D-01 Coeff-Com: 0.240D+00 0.712D+00 Coeff: 0.613D-04-0.559D-03-0.569D-03-0.309D-02 0.248D-02 0.499D-01 Coeff: 0.240D+00 0.712D+00 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=6.12D-08 MaxDP=7.89D-07 DE=-1.17D-10 OVMax= 8.17D-07 Cycle 9 Pass 1 IDiag 1: E= -258.792625970170 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.19D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.792625970170 IErMin= 9 ErrMin= 1.19D-08 ErrMax= 1.19D-08 EMaxC= 1.00D-01 BMatC= 1.13D-14 BMatP= 3.26D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.496D-05 0.520D-04 0.440D-04 0.220D-03-0.480D-03-0.582D-02 Coeff-Com: -0.158D-01 0.162D-01 0.101D+01 Coeff: -0.496D-05 0.520D-04 0.440D-04 0.220D-03-0.480D-03-0.582D-02 Coeff: -0.158D-01 0.162D-01 0.101D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=6.61D-09 MaxDP=9.79D-08 DE=-4.66D-12 OVMax= 1.58D-07 SCF Done: E(RB+HF-LYP) = -258.792625970 A.U. after 9 cycles Convg = 0.6611D-08 -V/T = 2.5525 S**2 = 0.0000 KE= 1.666965109849D+02 PE=-7.147438253261D+02 EE= 2.172407746119D+02 Leave Link 502 at Mon Jun 2 10:18:39 2008, MaxMem= 1468006400 cpu: 3.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1111. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:18:40 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 10:18:40 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 10:18:42 2008, MaxMem= 1468006400 cpu: 3.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.32350631D-01 1.30551495D-13 2.63039626D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000719757 0.000000000 0.005749196 2 6 0.000404017 0.000000000 -0.004558382 3 8 -0.001123774 0.000000000 -0.001190814 ------------------------------------------------------------------- Cartesian Forces: Max 0.005749196 RMS 0.002520897 Leave Link 716 at Mon Jun 2 10:18:42 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005774638 RMS 0.003589394 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= 1.60D+00 RLast= 6.57D-02 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 A1 R1 0.10344 R2 0.07484 1.38185 A1 0.01990 0.01776 0.03892 Eigenvalues --- 0.03327 0.10447 1.38648 RFO step: Lambda=-2.64172653D-04. Quartic linear search produced a step of 1.37427. Iteration 1 RMS(Cart)= 0.06227475 RMS(Int)= 0.03560809 Iteration 2 RMS(Cart)= 0.04109664 RMS(Int)= 0.03543346 Iteration 3 RMS(Cart)= 0.04090421 RMS(Int)= 0.03541547 Iteration 4 RMS(Cart)= 0.04088348 RMS(Int)= 0.03541523 Iteration 5 RMS(Cart)= 0.04088321 RMS(Int)= 0.03541520 Iteration 6 RMS(Cart)= 0.04088318 RMS(Int)= 0.03541520 Iteration 7 RMS(Cart)= 0.04088318 RMS(Int)= 0.03541520 Iteration 8 RMS(Cart)= 0.04088318 RMS(Int)= 0.03541520 Iteration 9 RMS(Cart)= 0.04088318 RMS(Int)= 0.03541520 Iteration 10 RMS(Cart)= 0.04088318 RMS(Int)= 0.03541520 Iteration 11 RMS(Cart)= 0.00000000 RMS(Int)= 0.03541520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30511 -0.00577 -0.02433 -0.04775 -0.07140 4.23371 R2 2.17485 -0.00144 0.00314 -0.00130 0.00388 2.17873 A1 3.09255 0.00180 0.08688 -0.00720 0.01839 3.11093 Item Value Threshold Converged? Maximum Force 0.005775 0.000450 NO RMS Force 0.003589 0.000300 NO Maximum Displacement 0.046006 0.001800 NO RMS Displacement 0.034763 0.001200 NO Predicted change in Energy=-2.047697D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:18:42 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 -0.151585 0.000000 -0.224676 2 6 0 0.316763 0.000000 1.966206 3 8 0 0.592229 0.000000 3.085748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.240383 0.000000 3 O 3.392959 1.152934 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): 103629.0651894 2.5844997 2.5844352 Leave Link 202 at Mon Jun 2 10:18:43 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 16 alpha electrons 16 beta electrons nuclear repulsion energy 72.6643534716 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 10:18:43 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= 1112. 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 10:18:44 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 10:18:44 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= 1614.57300181141 Leave Link 401 at Mon Jun 2 10:18:44 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= -258.792723644815 DIIS: error= 1.35D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.792723644815 IErMin= 1 ErrMin= 1.35D-03 ErrMax= 1.35D-03 EMaxC= 1.00D-01 BMatC= 1.09D-04 BMatP= 1.09D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.35D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.250 Goal= None Shift= 0.000 GapD= 0.250 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=6.30D-04 MaxDP=5.83D-03 OVMax= 6.63D-03 Cycle 2 Pass 1 IDiag 1: E= -258.792919710260 Delta-E= -0.000196065445 Rises=F Damp=F DIIS: error= 1.34D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.792919710260 IErMin= 2 ErrMin= 1.34D-03 ErrMax= 1.34D-03 EMaxC= 1.00D-01 BMatC= 6.26D-05 BMatP= 1.09D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.34D-02 Coeff-Com: 0.386D+00 0.614D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.381D+00 0.619D+00 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=2.66D-04 MaxDP=4.39D-03 DE=-1.96D-04 OVMax= 5.26D-03 Cycle 3 Pass 1 IDiag 1: E= -258.792887413143 Delta-E= 0.000032297117 Rises=F Damp=F DIIS: error= 1.81D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -258.792919710260 IErMin= 2 ErrMin= 1.34D-03 ErrMax= 1.81D-03 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 6.26D-05 IDIUse=3 WtCom= 1.90D-01 WtEn= 8.10D-01 Coeff-Com: -0.425D-01 0.586D+00 0.456D+00 Coeff-En: 0.000D+00 0.586D+00 0.414D+00 Coeff: -0.810D-02 0.586D+00 0.422D+00 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=1.47D-04 MaxDP=2.50D-03 DE= 3.23D-05 OVMax= 2.93D-03 Cycle 4 Pass 1 IDiag 1: E= -258.792970259112 Delta-E= -0.000082845969 Rises=F Damp=F DIIS: error= 2.20D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.792970259112 IErMin= 4 ErrMin= 2.20D-04 ErrMax= 2.20D-04 EMaxC= 1.00D-01 BMatC= 1.35D-06 BMatP= 6.26D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.20D-03 Coeff-Com: -0.314D-01 0.292D+00 0.208D+00 0.532D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.313D-01 0.291D+00 0.207D+00 0.533D+00 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=2.79D-05 MaxDP=3.29D-04 DE=-8.28D-05 OVMax= 2.80D-04 Cycle 5 Pass 1 IDiag 1: E= -258.792971627492 Delta-E= -0.000001368380 Rises=F Damp=F DIIS: error= 2.28D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.792971627492 IErMin= 5 ErrMin= 2.28D-05 ErrMax= 2.28D-05 EMaxC= 1.00D-01 BMatC= 1.38D-08 BMatP= 1.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.972D-03-0.918D-03-0.538D-02 0.880D-01 0.919D+00 Coeff: -0.972D-03-0.918D-03-0.538D-02 0.880D-01 0.919D+00 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=3.60D-06 MaxDP=2.85D-05 DE=-1.37D-06 OVMax= 5.82D-05 Cycle 6 Pass 1 IDiag 1: E= -258.792971643659 Delta-E= -0.000000016167 Rises=F Damp=F DIIS: error= 2.39D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.792971643659 IErMin= 6 ErrMin= 2.39D-06 ErrMax= 2.39D-06 EMaxC= 1.00D-01 BMatC= 1.81D-10 BMatP= 1.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.505D-03-0.656D-02-0.558D-02 0.547D-02 0.150D+00 0.856D+00 Coeff: 0.505D-03-0.656D-02-0.558D-02 0.547D-02 0.150D+00 0.856D+00 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=6.55D-07 MaxDP=5.51D-06 DE=-1.62D-08 OVMax= 1.05D-05 Cycle 7 Pass 1 IDiag 1: E= -258.792971643973 Delta-E= -0.000000000314 Rises=F Damp=F DIIS: error= 5.53D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.792971643973 IErMin= 7 ErrMin= 5.53D-07 ErrMax= 5.53D-07 EMaxC= 1.00D-01 BMatC= 2.43D-11 BMatP= 1.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-03-0.226D-02-0.181D-02-0.359D-02-0.650D-02 0.243D+00 Coeff-Com: 0.771D+00 Coeff: 0.217D-03-0.226D-02-0.181D-02-0.359D-02-0.650D-02 0.243D+00 Coeff: 0.771D+00 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=1.70D-07 MaxDP=2.36D-06 DE=-3.14D-10 OVMax= 1.89D-06 Cycle 8 Pass 1 IDiag 1: E= -258.792971644005 Delta-E= -0.000000000032 Rises=F Damp=F DIIS: error= 7.62D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.792971644005 IErMin= 8 ErrMin= 7.62D-08 ErrMax= 7.62D-08 EMaxC= 1.00D-01 BMatC= 3.41D-13 BMatP= 2.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-04-0.221D-03-0.167D-03-0.699D-03-0.431D-02 0.202D-01 Coeff-Com: 0.156D+00 0.829D+00 Coeff: 0.281D-04-0.221D-03-0.167D-03-0.699D-03-0.431D-02 0.202D-01 Coeff: 0.156D+00 0.829D+00 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=2.49D-08 MaxDP=2.10D-07 DE=-3.22D-11 OVMax= 4.40D-07 Cycle 9 Pass 1 IDiag 1: E= -258.792971644006 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.03D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.792971644006 IErMin= 9 ErrMin= 1.03D-08 ErrMax= 1.03D-08 EMaxC= 1.00D-01 BMatC= 3.66D-15 BMatP= 3.41D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.327D-05 0.407D-04 0.353D-04 0.261D-04-0.940D-04-0.573D-02 Coeff-Com: -0.953D-02 0.609D-01 0.954D+00 Coeff: -0.327D-05 0.407D-04 0.353D-04 0.261D-04-0.940D-04-0.573D-02 Coeff: -0.953D-02 0.609D-01 0.954D+00 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=3.19D-09 MaxDP=3.16D-08 DE=-3.98D-13 OVMax= 5.06D-08 SCF Done: E(RB+HF-LYP) = -258.792971644 A.U. after 9 cycles Convg = 0.3191D-08 -V/T = 2.5526 S**2 = 0.0000 KE= 1.666798016553D+02 PE=-7.159708443379D+02 EE= 2.178337175669D+02 Leave Link 502 at Mon Jun 2 10:18:46 2008, MaxMem= 1468006400 cpu: 4.0 (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= 1112. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:18:47 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 10:18:47 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 10:18:49 2008, MaxMem= 1468006400 cpu: 3.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.28966194D-01 2.77067260D-12 2.95405593D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000410638 0.000000000 0.003444451 2 6 0.001623423 0.000000000 0.002699712 3 8 -0.002034060 0.000000000 -0.006144163 ------------------------------------------------------------------- Cartesian Forces: Max 0.006144163 RMS 0.002663435 Leave Link 716 at Mon Jun 2 10:18:49 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006452700 RMS 0.004279830 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= 1.69D+00 RLast= 7.38D-02 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 A1 R1 0.03646 R2 0.03319 1.57921 A1 0.00835 0.06824 0.05195 Eigenvalues --- 0.03281 0.05183 1.58298 RFO step: Lambda=-1.02757728D-04. Quartic linear search produced a step of 0.97635. Iteration 1 RMS(Cart)= 0.04626360 RMS(Int)= 0.00821080 Iteration 2 RMS(Cart)= 0.00941191 RMS(Int)= 0.00805103 Iteration 3 RMS(Cart)= 0.00923311 RMS(Int)= 0.00804912 Iteration 4 RMS(Cart)= 0.00923092 RMS(Int)= 0.00804911 Iteration 5 RMS(Cart)= 0.00923090 RMS(Int)= 0.00804911 Iteration 6 RMS(Cart)= 0.00923090 RMS(Int)= 0.00804911 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00804911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23371 -0.00345 -0.06971 -0.01155 -0.08123 4.15248 R2 2.17873 -0.00645 0.00379 -0.00782 -0.00392 2.17481 A1 3.11093 0.00118 0.01795 0.01968 0.02369 3.13462 Item Value Threshold Converged? Maximum Force 0.006453 0.000450 NO RMS Force 0.004280 0.000300 NO Maximum Displacement 0.055509 0.001800 NO RMS Displacement 0.042136 0.001200 NO Predicted change in Energy=-1.985669D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:18:49 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 -0.149118 0.000000 -0.195302 2 6 0 0.325153 0.000000 1.950303 3 8 0 0.581373 0.000000 3.072277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.197397 0.000000 3 O 3.348237 1.150858 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):2030531.1273662 2.6612251 2.6612216 Leave Link 202 at Mon Jun 2 10:18:50 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 16 alpha electrons 16 beta electrons nuclear repulsion energy 73.5474719842 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 10:18:50 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= 1119. 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 10:18:50 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 10:18:51 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= 1613.95097889667 Leave Link 401 at Mon Jun 2 10:18:51 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= -258.792770222019 DIIS: error= 1.70D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.792770222019 IErMin= 1 ErrMin= 1.70D-03 ErrMax= 1.70D-03 EMaxC= 1.00D-01 BMatC= 1.68D-04 BMatP= 1.68D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.70D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.252 Goal= None Shift= 0.000 GapD= 0.252 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=7.71D-04 MaxDP=7.21D-03 OVMax= 8.01D-03 Cycle 2 Pass 1 IDiag 1: E= -258.793103565118 Delta-E= -0.000333343099 Rises=F Damp=F DIIS: error= 1.17D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.793103565118 IErMin= 2 ErrMin= 1.17D-03 ErrMax= 1.17D-03 EMaxC= 1.00D-01 BMatC= 5.22D-05 BMatP= 1.68D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02 Coeff-Com: 0.257D+00 0.743D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.254D+00 0.746D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=3.03D-04 MaxDP=4.28D-03 DE=-3.33D-04 OVMax= 5.58D-03 Cycle 3 Pass 1 IDiag 1: E= -258.793035182640 Delta-E= 0.000068382478 Rises=F Damp=F DIIS: error= 2.11D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -258.793103565118 IErMin= 2 ErrMin= 1.17D-03 ErrMax= 2.11D-03 EMaxC= 1.00D-01 BMatC= 1.48D-04 BMatP= 5.22D-05 IDIUse=3 WtCom= 1.79D-01 WtEn= 8.21D-01 Coeff-Com: -0.229D-01 0.644D+00 0.379D+00 Coeff-En: 0.000D+00 0.661D+00 0.339D+00 Coeff: -0.409D-02 0.658D+00 0.346D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.68D-04 MaxDP=2.91D-03 DE= 6.84D-05 OVMax= 3.40D-03 Cycle 4 Pass 1 IDiag 1: E= -258.793149238763 Delta-E= -0.000114056123 Rises=F Damp=F DIIS: error= 2.79D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.793149238763 IErMin= 4 ErrMin= 2.79D-04 ErrMax= 2.79D-04 EMaxC= 1.00D-01 BMatC= 2.76D-06 BMatP= 5.22D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.79D-03 Coeff-Com: -0.290D-01 0.320D+00 0.157D+00 0.552D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.290D-01 0.319D+00 0.157D+00 0.554D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=4.25D-05 MaxDP=4.57D-04 DE=-1.14D-04 OVMax= 4.59D-04 Cycle 5 Pass 1 IDiag 1: E= -258.793152232527 Delta-E= -0.000002993764 Rises=F Damp=F DIIS: error= 4.74D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.793152232527 IErMin= 5 ErrMin= 4.74D-05 ErrMax= 4.74D-05 EMaxC= 1.00D-01 BMatC= 6.90D-08 BMatP= 2.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.813D-02 0.614D-01 0.212D-01 0.187D+00 0.738D+00 Coeff: -0.813D-02 0.614D-01 0.212D-01 0.187D+00 0.738D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=7.47D-06 MaxDP=6.94D-05 DE=-2.99D-06 OVMax= 7.81D-05 Cycle 6 Pass 1 IDiag 1: E= -258.793152299084 Delta-E= -0.000000066557 Rises=F Damp=F DIIS: error= 6.57D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.793152299084 IErMin= 6 ErrMin= 6.57D-06 ErrMax= 6.57D-06 EMaxC= 1.00D-01 BMatC= 3.29D-09 BMatP= 6.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.440D-03-0.770D-02-0.594D-02 0.140D-01 0.224D+00 0.775D+00 Coeff: 0.440D-03-0.770D-02-0.594D-02 0.140D-01 0.224D+00 0.775D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=2.11D-05 DE=-6.66D-08 OVMax= 3.62D-05 Cycle 7 Pass 1 IDiag 1: E= -258.793152303743 Delta-E= -0.000000004659 Rises=F Damp=F DIIS: error= 9.06D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.793152303743 IErMin= 7 ErrMin= 9.06D-07 ErrMax= 9.06D-07 EMaxC= 1.00D-01 BMatC= 2.27D-11 BMatP= 3.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-03-0.285D-02-0.132D-02-0.538D-02-0.835D-02 0.531D-01 Coeff-Com: 0.965D+00 Coeff: 0.248D-03-0.285D-02-0.132D-02-0.538D-02-0.835D-02 0.531D-01 Coeff: 0.965D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=2.42D-07 MaxDP=2.12D-06 DE=-4.66D-09 OVMax= 2.83D-06 Cycle 8 Pass 1 IDiag 1: E= -258.793152303786 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.793152303786 IErMin= 8 ErrMin= 1.10D-07 ErrMax= 1.10D-07 EMaxC= 1.00D-01 BMatC= 2.25D-13 BMatP= 2.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-04-0.250D-03-0.931D-04-0.787D-03-0.301D-02-0.120D-02 Coeff-Com: 0.116D+00 0.890D+00 Coeff: 0.275D-04-0.250D-03-0.931D-04-0.787D-03-0.301D-02-0.120D-02 Coeff: 0.116D+00 0.890D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=2.69D-08 MaxDP=2.48D-07 DE=-4.35D-11 OVMax= 5.46D-07 Cycle 9 Pass 1 IDiag 1: E= -258.793152303787 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.36D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.793152303787 IErMin= 9 ErrMin= 1.36D-08 ErrMax= 1.36D-08 EMaxC= 1.00D-01 BMatC= 5.33D-15 BMatP= 2.25D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.352D-05 0.483D-04 0.232D-04 0.621D-04 0.916D-05-0.157D-02 Coeff-Com: -0.168D-01 0.736D-01 0.945D+00 Coeff: -0.352D-05 0.483D-04 0.232D-04 0.621D-04 0.916D-05-0.157D-02 Coeff: -0.168D-01 0.736D-01 0.945D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=4.00D-09 MaxDP=3.78D-08 DE=-6.82D-13 OVMax= 6.35D-08 SCF Done: E(RB+HF-LYP) = -258.793152304 A.U. after 9 cycles Convg = 0.4003D-08 -V/T = 2.5526 S**2 = 0.0000 KE= 1.666797606395D+02 PE=-7.176565751760D+02 EE= 2.186361902485D+02 Leave Link 502 at Mon Jun 2 10:18:52 2008, MaxMem= 1468006400 cpu: 4.0 (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= 1119. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:18:53 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 10:18:54 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 10:18:55 2008, MaxMem= 1468006400 cpu: 3.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.24914717D-01-3.66939112D-12 3.36785887D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000079390 0.000000000 -0.000004251 2 6 0.000718912 0.000000000 0.002254224 3 8 -0.000639521 0.000000000 -0.002249973 ------------------------------------------------------------------- Cartesian Forces: Max 0.002254224 RMS 0.001109356 Leave Link 716 at Mon Jun 2 10:18:56 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002335907 RMS 0.001358477 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= 9.10D-01 RLast= 8.47D-02 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 A1 R1 0.04315 R2 -0.00300 1.50938 A1 0.00078 0.06587 0.05133 Eigenvalues --- 0.04299 0.04851 1.51236 RFO step: Lambda=-6.10014083D-06. Quartic linear search produced a step of 0.03892. Iteration 1 RMS(Cart)= 0.00521783 RMS(Int)= 0.00095318 Iteration 2 RMS(Cart)= 0.00109246 RMS(Int)= 0.00095049 Iteration 3 RMS(Cart)= 0.00108945 RMS(Int)= 0.00095048 Iteration 4 RMS(Cart)= 0.00108944 RMS(Int)= 0.00095048 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15248 0.00002 -0.00316 0.00382 0.00066 4.15314 R2 2.17481 -0.00234 -0.00015 -0.00173 -0.00188 2.17292 A1 3.13462 0.00028 0.00092 0.00687 0.00615 3.14077 Item Value Threshold Converged? Maximum Force 0.002336 0.000450 NO RMS Force 0.001358 0.000300 NO Maximum Displacement 0.005713 0.001800 NO RMS Displacement 0.004143 0.001200 NO Predicted change in Energy=-3.245821D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:18:56 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 -0.150103 0.000000 -0.194988 2 6 0 0.328176 0.000000 1.950085 3 8 0 0.579335 0.000000 3.072181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.197747 0.000000 3 O 3.347608 1.149861 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry CAgO(1+) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ):*************** 2.6618116 2.6618115 Leave Link 202 at Mon Jun 2 10:18:56 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 16 alpha electrons 16 beta electrons nuclear repulsion energy 73.5667632835 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 10:18:56 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= 1119. 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 10:18:57 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 10:18:57 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 10:18:57 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 35520 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2146628. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467557428 LenX=1467557428 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -258.793139112777 DIIS: error= 4.38D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.793139112777 IErMin= 1 ErrMin= 4.38D-04 ErrMax= 4.38D-04 EMaxC= 1.00D-01 BMatC= 7.51D-06 BMatP= 7.51D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.38D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.35D-04 MaxDP=1.91D-03 OVMax= 1.52D-03 Cycle 2 Pass 1 IDiag 1: E= -258.793155083923 Delta-E= -0.000015971146 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.793155083923 IErMin= 2 ErrMin= 1.03D-04 ErrMax= 1.03D-04 EMaxC= 1.00D-01 BMatC= 5.54D-07 BMatP= 7.51D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: 0.297D-01 0.970D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.297D-01 0.970D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=3.40D-05 MaxDP=6.39D-04 DE=-1.60D-05 OVMax= 6.20D-04 Cycle 3 Pass 1 IDiag 1: E= -258.793153572542 Delta-E= 0.000001511381 Rises=F Damp=F DIIS: error= 2.77D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -258.793155083923 IErMin= 2 ErrMin= 1.03D-04 ErrMax= 2.77D-04 EMaxC= 1.00D-01 BMatC= 2.69D-06 BMatP= 5.54D-07 IDIUse=3 WtCom= 3.75D-01 WtEn= 6.25D-01 Coeff-Com: -0.519D-01 0.733D+00 0.319D+00 Coeff-En: 0.000D+00 0.764D+00 0.236D+00 Coeff: -0.195D-01 0.752D+00 0.267D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=2.22D-05 MaxDP=3.93D-04 DE= 1.51D-06 OVMax= 4.45D-04 Cycle 4 Pass 1 IDiag 1: E= -258.793155613498 Delta-E= -0.000002040955 Rises=F Damp=F DIIS: error= 1.87D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.793155613498 IErMin= 4 ErrMin= 1.87D-05 ErrMax= 1.87D-05 EMaxC= 1.00D-01 BMatC= 1.56D-08 BMatP= 5.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.215D-01 0.194D+00 0.417D-01 0.786D+00 Coeff: -0.215D-01 0.194D+00 0.417D-01 0.786D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=3.88D-06 MaxDP=3.92D-05 DE=-2.04D-06 OVMax= 5.32D-05 Cycle 5 Pass 1 IDiag 1: E= -258.793155630318 Delta-E= -0.000000016820 Rises=F Damp=F DIIS: error= 3.00D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.793155630318 IErMin= 5 ErrMin= 3.00D-06 ErrMax= 3.00D-06 EMaxC= 1.00D-01 BMatC= 5.88D-10 BMatP= 1.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.584D-03-0.451D-02-0.144D-01 0.191D+00 0.828D+00 Coeff: -0.584D-03-0.451D-02-0.144D-01 0.191D+00 0.828D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=8.83D-07 MaxDP=9.42D-06 DE=-1.68D-08 OVMax= 1.25D-05 Cycle 6 Pass 1 IDiag 1: E= -258.793155631150 Delta-E= -0.000000000832 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.793155631150 IErMin= 6 ErrMin= 1.43D-06 ErrMax= 1.43D-06 EMaxC= 1.00D-01 BMatC= 5.49D-11 BMatP= 5.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.339D-03-0.805D-02-0.801D-02 0.606D-01 0.354D+00 0.601D+00 Coeff: 0.339D-03-0.805D-02-0.801D-02 0.606D-01 0.354D+00 0.601D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=2.10D-07 MaxDP=2.45D-06 DE=-8.32D-10 OVMax= 2.09D-06 Cycle 7 Pass 1 IDiag 1: E= -258.793155631205 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 4.09D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.793155631205 IErMin= 7 ErrMin= 4.09D-07 ErrMax= 4.09D-07 EMaxC= 1.00D-01 BMatC= 4.67D-12 BMatP= 5.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-03-0.342D-02-0.113D-02-0.122D-01-0.155D-02 0.223D+00 Coeff-Com: 0.795D+00 Coeff: 0.315D-03-0.342D-02-0.113D-02-0.122D-01-0.155D-02 0.223D+00 Coeff: 0.795D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=6.22D-08 MaxDP=5.62D-07 DE=-5.46D-11 OVMax= 6.04D-07 Cycle 8 Pass 1 IDiag 1: E= -258.793155631210 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.53D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.793155631210 IErMin= 8 ErrMin= 2.53D-08 ErrMax= 2.53D-08 EMaxC= 1.00D-01 BMatC= 1.38D-14 BMatP= 4.67D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.524D-04-0.503D-03-0.132D-03-0.251D-02-0.254D-02 0.318D-01 Coeff-Com: 0.140D+00 0.834D+00 Coeff: 0.524D-04-0.503D-03-0.132D-03-0.251D-02-0.254D-02 0.318D-01 Coeff: 0.140D+00 0.834D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=5.52D-09 MaxDP=5.55D-08 DE=-5.00D-12 OVMax= 1.07D-07 SCF Done: E(RB+HF-LYP) = -258.793155631 A.U. after 8 cycles Convg = 0.5517D-08 -V/T = 2.5526 S**2 = 0.0000 KE= 1.666840299114D+02 PE=-7.176979815718D+02 EE= 2.186540327456D+02 Leave Link 502 at Mon Jun 2 10:18:59 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1119. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:19:00 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 10:19:00 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 10:19:02 2008, MaxMem= 1468006400 cpu: 3.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.25901026D-01-5.45279962D-12 3.38541152D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000017683 0.000000000 0.000021642 2 6 0.000055736 0.000000000 0.000070866 3 8 -0.000038053 0.000000000 -0.000092508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092508 RMS 0.000045844 Leave Link 716 at Mon Jun 2 10:19:02 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000098589 RMS 0.000065391 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= 1.03D+00 RLast= 6.46D-03 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 A1 R1 0.04307 R2 -0.00242 1.36154 A1 0.00090 0.05366 0.05359 Eigenvalues --- 0.04295 0.05151 1.36374 RFO step: Lambda=-3.34712538D-08. Quartic linear search produced a step of 0.08826. Iteration 1 RMS(Cart)= 0.00077062 RMS(Int)= 0.00032990 Iteration 2 RMS(Cart)= 0.00037811 RMS(Int)= 0.00032985 Iteration 3 RMS(Cart)= 0.00037806 RMS(Int)= 0.00032985 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15314 -0.00002 0.00006 -0.00049 -0.00043 4.15271 R2 2.17292 -0.00010 -0.00017 0.00005 -0.00012 2.17281 A1 3.14077 0.00005 0.00054 0.00057 0.00054 3.14131 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.000974 0.001800 YES RMS Displacement 0.000771 0.001200 YES Predicted change in Energy=-3.012669D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1977 -DE/DX = 0.0 ! ! R2 R(2,3) 1.1499 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 179.9528 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 2 0.271 Angstoms. Leave Link 103 at Mon Jun 2 10:19:02 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.150103 0.000000 -0.194988 2 6 0 0.328176 0.000000 1.950085 3 8 0 0.579335 0.000000 3.072181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.197747 0.000000 3 O 3.347608 1.149861 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry CAgO(1+) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ):*************** 2.6618116 2.6618115 Leave Link 202 at Mon Jun 2 10:19:03 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 -- -19.50102 -10.58256 -3.88430 -2.52714 -2.52320 Alpha occ. eigenvalues -- -2.52320 -1.41956 -0.79406 -0.70209 -0.70209 Alpha occ. eigenvalues -- -0.69747 -0.61267 -0.61267 -0.60897 -0.60897 Alpha occ. eigenvalues -- -0.57403 Alpha virt. eigenvalues -- -0.32445 -0.28944 -0.28944 -0.17318 -0.17318 Alpha virt. eigenvalues -- -0.12592 -0.06822 -0.04885 -0.04885 -0.03629 Alpha virt. eigenvalues -- 0.11553 0.11553 0.27078 0.32835 0.32837 Alpha virt. eigenvalues -- 0.36814 0.36815 0.42982 0.48123 0.57249 Alpha virt. eigenvalues -- 0.58652 0.58653 1.22704 2.15195 Molecular Orbital Coefficients 12 13 14 15 16 O O O O O EIGENVALUES -- -0.61267 -0.61267 -0.60897 -0.60897 -0.57403 1 1 Ag 1S 0.00000 0.00001 0.00000 0.00000 -0.00037 2 2S 0.00000 0.00001 0.00000 0.00001 -0.17381 3 3S 0.00000 0.00000 0.00000 0.00000 -0.01961 4 4PX 0.00000 0.00268 0.00000 0.00000 0.01274 5 4PY 0.00274 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 -0.00060 0.00000 0.00000 0.05718 7 5PX 0.00000 0.00230 0.00000 0.00000 -0.01401 8 5PY 0.00235 0.00000 0.00001 0.00000 0.00000 9 5PZ 0.00000 -0.00051 0.00000 -0.00001 -0.06285 10 6PX 0.00000 -0.00388 0.00000 0.00000 -0.00096 11 6PY -0.00398 0.00000 0.00000 0.00000 0.00000 12 6PZ 0.00000 0.00086 0.00000 0.00000 -0.00429 13 7D 0 0.00000 -0.31708 0.00000 0.03602 0.69808 14 7D+1 0.00000 0.78063 0.00000 -0.18657 0.27631 15 7D-1 0.84156 0.00000 -0.19123 0.00000 0.00000 16 7D+2 0.00000 0.18313 0.00000 0.85761 0.03080 17 7D-2 0.18771 0.00000 0.85733 0.00000 0.00000 18 8D 0 0.00000 -0.08634 0.00000 0.00957 0.19178 19 8D+1 0.00000 0.21258 0.00000 -0.04960 0.07591 20 8D-1 0.22917 0.00000 -0.05084 0.00000 0.00000 21 8D+2 0.00000 0.04987 0.00000 0.22801 0.00846 22 8D-2 0.05112 0.00000 0.22794 0.00000 0.00000 23 2 C 1S 0.00000 0.00001 0.00000 0.00000 0.07286 24 2S 0.00000 -0.00002 0.00000 0.00000 -0.15198 25 3S 0.00000 -0.00001 0.00000 0.00000 -0.28045 26 4PX 0.00000 -0.01413 0.00000 0.00000 0.05560 27 4PY -0.01448 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00317 0.00000 0.00000 0.24832 29 5PX 0.00000 0.01354 0.00000 0.00000 0.00884 30 5PY 0.01387 0.00000 0.00000 0.00000 0.00000 31 5PZ 0.00000 -0.00300 0.00000 0.00000 0.03960 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00484 33 2S 0.00000 0.00000 0.00000 0.00000 0.02323 34 3S 0.00000 -0.00001 0.00000 0.00000 -0.00960 35 4PX 0.00000 -0.12992 0.00000 -0.00001 -0.03857 36 4PY -0.13314 0.00000 0.00001 0.00000 0.00000 37 4PZ 0.00000 0.02911 0.00000 0.00000 -0.17212 38 5PX 0.00000 -0.05943 0.00000 0.00000 -0.00898 39 5PY -0.06091 0.00000 0.00001 0.00000 0.00000 40 5PZ 0.00000 0.01331 0.00000 0.00000 -0.04005 17 18 19 20 21 V V V V V EIGENVALUES -- -0.32445 -0.28944 -0.28944 -0.17318 -0.17318 1 1 Ag 1S 0.06806 -0.00006 0.00000 0.00000 -0.00002 2 2S 0.66418 -0.00058 0.00000 0.00000 -0.00012 3 3S 0.30584 -0.00048 0.00000 0.00000 0.00028 4 4PX 0.01556 -0.07740 0.00000 0.00003 -0.15017 5 4PY 0.00000 0.00000 -0.07927 -0.15388 -0.00003 6 4PZ 0.07012 0.01708 0.00000 -0.00001 0.03357 7 5PX -0.07317 0.26931 0.00000 -0.00013 0.77136 8 5PY 0.00000 0.00000 0.27580 0.79043 0.00013 9 5PZ -0.32938 -0.05940 0.00000 0.00003 -0.17224 10 6PX 0.00962 0.00415 0.00000 -0.00005 0.30548 11 6PY 0.00000 0.00000 0.00426 0.31289 0.00005 12 6PZ 0.04315 -0.00102 0.00000 0.00001 -0.06807 13 7D 0 0.10721 0.05235 0.00000 0.00000 -0.02733 14 7D+1 0.04228 -0.12942 0.00000 -0.00001 0.06737 15 7D-1 0.00000 0.00000 -0.13944 0.07261 0.00001 16 7D+2 0.00469 -0.03036 0.00000 0.00000 0.01578 17 7D-2 0.00000 0.00000 -0.03109 0.01618 0.00000 18 8D 0 0.00811 0.00146 0.00000 0.00000 0.00286 19 8D+1 0.00321 -0.00367 0.00000 0.00000 -0.00705 20 8D-1 0.00000 0.00000 -0.00393 -0.00758 0.00000 21 8D+2 0.00035 -0.00085 0.00000 0.00000 -0.00162 22 8D-2 0.00000 0.00000 -0.00088 -0.00169 0.00000 23 2 C 1S 0.05665 -0.00004 0.00000 0.00000 -0.00003 24 2S -0.14813 0.00011 0.00000 0.00000 0.00004 25 3S -0.27079 0.00018 0.00000 0.00000 0.00036 26 4PX 0.03336 0.62326 0.00000 0.00006 -0.36672 27 4PY 0.00000 0.00000 0.63870 -0.37580 -0.00006 28 4PZ 0.14615 -0.13960 0.00000 -0.00001 0.08207 29 5PX -0.03295 0.35890 0.00000 0.00004 -0.23634 30 5PY 0.00000 0.00000 0.36771 -0.24226 -0.00004 31 5PZ -0.14934 -0.08009 0.00000 -0.00001 0.05311 32 3 O 1S -0.01448 0.00002 0.00000 0.00000 0.00003 33 2S 0.02592 -0.00002 0.00000 0.00000 -0.00007 34 3S 0.14774 -0.00019 0.00000 0.00000 -0.00029 35 4PX -0.02045 -0.45894 0.00000 -0.00003 0.16932 36 4PY 0.00000 0.00000 -0.47032 0.17350 0.00003 37 4PZ -0.08887 0.10282 0.00000 0.00001 -0.03781 38 5PX -0.00744 -0.32861 0.00000 -0.00002 0.14980 39 5PY 0.00000 0.00000 -0.33674 0.15351 0.00003 40 5PZ -0.03137 0.07358 0.00000 0.00001 -0.03347 DENSITY MATRIX. 1 2 3 4 5 1 1 Ag 1S 1.98074 2 2S -0.02039 0.09693 3 3S 0.00748 0.00359 0.00305 4 4PX 0.00004 -0.00860 0.00019 1.99682 5 4PY 0.00000 0.00000 0.00000 0.00000 1.99610 6 4PZ 0.00018 -0.03859 0.00084 0.00322 0.00000 7 5PX -0.00293 0.00856 0.00037 0.01045 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.01123 9 5PZ -0.01312 0.03839 0.00164 -0.00349 0.00000 10 6PX 0.00092 -0.00027 0.00026 -0.00236 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.00244 12 6PZ 0.00414 -0.00120 0.00118 0.00034 0.00000 13 7D 0 -0.00276 -0.13259 -0.03306 0.00654 0.00000 14 7D+1 -0.00109 -0.05246 -0.01309 -0.00251 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 -0.00485 16 7D+2 -0.00012 -0.00583 -0.00146 -0.00082 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 -0.00108 18 8D 0 -0.00699 -0.03692 -0.00964 0.00119 0.00000 19 8D+1 -0.00277 -0.01461 -0.00382 0.00221 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00165 21 8D+2 -0.00031 -0.00162 -0.00043 0.00043 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00037 23 2 C 1S 0.00890 -0.05792 0.01064 0.00599 0.00000 24 2S -0.01933 0.13037 -0.02323 -0.01270 0.00000 25 3S 0.00236 0.18257 -0.00678 -0.01734 0.00000 26 4PX -0.00106 -0.04366 -0.00358 -0.00169 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 -0.00516 28 4PZ -0.00468 -0.19518 -0.01591 0.01551 0.00000 29 5PX -0.00232 -0.00499 0.00085 -0.00016 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 -0.00076 31 5PZ -0.01041 -0.02235 0.00380 0.00266 0.00000 32 3 O 1S -0.00078 0.00702 -0.00587 -0.00116 0.00000 33 2S 0.00303 -0.02215 0.01215 0.00357 0.00000 34 3S 0.01331 0.00849 0.02230 0.00170 0.00000 35 4PX 0.00355 0.02365 0.00890 -0.01130 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 -0.01045 37 4PZ 0.01595 0.10557 0.03982 -0.00374 0.00000 38 5PX 0.00111 0.00416 0.00166 -0.00419 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 -0.00418 40 5PZ 0.00501 0.01860 0.00743 -0.00004 0.00000 6 7 8 9 10 6 4PZ 2.01056 7 5PX -0.00349 0.00089 8 5PY 0.00000 0.00000 0.00011 9 5PZ -0.00444 0.00350 0.00000 0.01580 10 6PX 0.00034 -0.00003 0.00000 -0.00010 0.00007 11 6PY 0.00000 0.00000 -0.00001 0.00000 0.00000 12 6PZ -0.00092 -0.00010 0.00000 -0.00044 0.00011 13 7D 0 0.02096 -0.00995 0.00000 -0.03624 -0.00056 14 7D+1 0.00943 0.00118 0.00000 -0.01547 -0.00661 15 7D-1 0.00000 0.00000 0.00486 0.00000 0.00000 16 7D+2 0.00117 0.00067 0.00000 -0.00185 -0.00141 17 7D-2 0.00000 0.00000 0.00110 0.00000 0.00000 18 8D 0 0.00818 -0.00275 0.00000 -0.01007 -0.00019 19 8D+1 0.00285 0.00028 0.00000 -0.00429 -0.00185 20 8D-1 0.00000 0.00000 0.00130 0.00000 0.00000 21 8D+2 0.00028 0.00018 0.00000 -0.00051 -0.00039 22 8D-2 0.00000 0.00000 0.00029 0.00000 0.00000 23 2 C 1S 0.02687 -0.00420 0.00000 -0.01881 0.00106 24 2S -0.05697 0.01107 0.00000 0.04963 -0.00288 25 3S -0.07780 0.01576 0.00000 0.07071 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-0.00671 18 8D 0 0.00000 -0.00376 0.41523 0.00186 0.00000 19 8D+1 0.00000 -0.00109 0.00186 0.41126 0.00000 20 8D-1 -0.00168 0.00000 0.00000 0.00000 0.41053 21 8D+2 0.00000 -0.00008 0.00019 0.00014 0.00000 22 8D-2 -0.00038 0.00000 0.00000 0.00000 0.00005 23 2 C 1S 0.00000 0.00473 0.00804 0.00318 0.00000 24 2S 0.00000 -0.01289 -0.01932 -0.00766 0.00000 25 3S 0.00000 -0.00779 -0.15343 -0.06072 0.00000 26 4PX 0.00000 -0.00053 -0.02721 0.05996 0.00000 27 4PY 0.00250 0.00000 0.00000 0.00000 0.06732 28 4PZ 0.00000 0.00011 -0.00590 -0.01815 0.00000 29 5PX 0.00000 0.00040 -0.00519 0.03679 0.00000 30 5PY 0.00024 0.00000 0.00000 0.00000 0.03695 31 5PZ 0.00000 0.00205 0.04065 0.00744 0.00000 32 3 O 1S 0.00000 -0.00305 -0.00695 -0.00275 0.00000 33 2S 0.00000 0.00592 0.02075 0.00821 0.00000 34 3S 0.00000 0.00872 0.05201 0.02055 0.00000 35 4PX 0.00000 0.00179 0.02575 -0.08275 0.00000 36 4PY 0.00459 0.00000 0.00000 0.00000 -0.08847 37 4PZ 0.00000 0.01255 -0.03724 0.00610 0.00000 38 5PX 0.00000 0.00020 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4PX 0.00000 -0.00002 0.00000 0.00000 0.00000 36 4PY 0.00010 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 -0.00024 0.00000 0.00000 0.00000 38 5PX 0.00000 -0.00001 -0.00004 -0.00003 0.00000 39 5PY 0.00020 0.00000 0.00000 0.00000 -0.00010 40 5PZ 0.00000 -0.00022 0.00033 0.00000 0.00000 16 17 18 19 20 16 7D+2 1.54173 17 7D-2 0.00000 1.54168 18 8D 0 0.00000 0.00000 0.11406 19 8D+1 0.00000 0.00000 0.00000 0.11183 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.11144 21 8D+2 0.17387 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.17387 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 -0.00005 -0.00001 0.00000 24 2S 0.00000 0.00000 0.00177 0.00028 0.00000 25 3S -0.00001 0.00000 -0.01159 -0.00182 0.00000 26 4PX 0.00004 0.00000 0.00034 0.00177 0.00000 27 4PY 0.00000 0.00005 0.00000 0.00000 0.00237 28 4PZ 0.00001 0.00000 -0.00280 -0.00017 0.00000 29 5PX 0.00009 0.00000 0.00023 0.00265 0.00000 30 5PY 0.00000 0.00010 0.00000 0.00000 0.00307 31 5PZ 0.00000 0.00000 -0.00064 -0.00014 0.00000 32 3 O 1S 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0.00152 -0.04504 -0.04617 35 4PX 0.00000 0.00000 -0.00030 0.00431 -0.00004 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00000 -0.00599 0.08597 -0.00075 38 5PX -0.00003 0.00000 -0.00010 0.00098 -0.00009 39 5PY 0.00000 -0.00004 0.00000 0.00000 0.00000 40 5PZ 0.00000 0.00000 -0.00204 0.01941 -0.00173 26 27 28 29 30 26 4PX 0.37412 27 4PY 0.00000 0.35841 28 4PZ 0.00000 0.00000 0.67229 29 5PX 0.02701 0.00000 0.00000 0.00874 30 5PY 0.00000 0.02840 0.00000 0.00000 0.00827 31 5PZ 0.00000 0.00000 0.00070 0.00000 0.00000 32 3 O 1S -0.00025 0.00000 -0.00506 0.00001 0.00000 33 2S 0.00323 0.00000 0.06447 0.00011 0.00000 34 3S -0.00104 0.00000 -0.02077 0.00093 0.00000 35 4PX 0.07061 0.00000 0.02450 0.01319 0.00000 36 4PY 0.00000 0.09072 0.00000 0.00000 0.01385 37 4PZ 0.02450 0.00000 0.15391 0.00003 0.00000 38 5PX 0.06254 0.00000 0.00606 0.01462 0.00000 39 5PY 0.00000 0.07156 0.00000 0.00000 0.01562 40 5PZ 0.00606 0.00000 0.00647 0.00033 0.00000 31 32 33 34 35 31 5PZ 0.01786 32 3 O 1S 0.00014 2.11989 33 2S 0.00217 -0.07277 0.62970 34 3S 0.01852 -0.04408 0.40879 0.52294 35 4PX 0.00003 0.00000 0.00000 0.00000 0.82148 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00126 0.00000 0.00000 0.00000 0.00000 38 5PX 0.00034 0.00000 0.00000 0.00000 0.13943 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.00187 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.81881 37 4PZ 0.00000 0.87230 38 5PX 0.00000 0.00000 0.09479 39 5PY 0.14306 0.00000 0.00000 0.09808 40 5PZ 0.00000 0.07063 0.00000 0.00000 0.03237 Gross orbital populations: 1 1 1 Ag 1S 1.99002 2 2S 0.22103 3 3S 0.00204 4 4PX 1.99801 5 4PY 1.99797 6 4PZ 1.99887 7 5PX 0.00714 8 5PY 0.00309 9 5PZ 0.08469 10 6PX 0.00032 11 6PY 0.00050 12 6PZ -0.00310 13 7D 0 1.69134 14 7D+1 1.69034 15 7D-1 1.69000 16 7D+2 1.71573 17 7D-2 1.71570 18 8D 0 0.27997 19 8D+1 0.28843 20 8D-1 0.29005 21 8D+2 0.28328 22 8D-2 0.28331 23 2 C 1S 1.99845 24 2S 0.89225 25 3S 0.68764 26 4PX 0.57287 27 4PY 0.55338 28 4PZ 0.94280 29 5PX 0.07068 30 5PY 0.07171 31 5PZ 0.05117 32 3 O 1S 1.99922 33 2S 1.01471 34 3S 0.80577 35 4PX 1.07301 36 4PY 1.06651 37 4PZ 1.19653 38 5PX 0.31783 39 5PY 0.32778 40 5PZ 0.12897 Condensed to atoms (all electrons): 1 2 3 1 Ag 18.059428 0.168772 0.000520 2 C 0.168772 5.042823 0.629354 3 O 0.000520 0.629354 7.300459 Mulliken atomic charges: 1 1 Ag 0.771281 2 C 0.159052 3 O 0.069668 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.771281 2 C 0.159052 3 O 0.069668 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 419.4614 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3200 Y= 0.0000 Z= 0.8605 Tot= 0.9181 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.1148 YY= -25.4026 ZZ= -19.8787 XY= 0.0000 XZ= 1.1391 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6495 YY= -1.9372 ZZ= 3.5867 XY= 0.0000 XZ= 1.1391 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.2091 YYY= 0.0000 ZZZ= -59.0985 XYY= -2.0589 XXY= 0.0000 XXZ= -21.3695 XZZ= -1.5404 YZZ= 0.0000 YYZ= -21.3626 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.6343 YYYY= -20.2791 ZZZZ= -407.6670 XXXY= 0.0000 XXXZ= -35.2045 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -38.3160 ZZZY= 0.0000 XXYY= -9.1462 XXZZ= -72.4584 YYZZ= -69.2794 XXYZ= 0.0000 YYXZ= -11.6759 ZZXY= 0.0000 N-N= 7.356676328354D+01 E-N=-7.176979810203D+02 KE= 1.666840299114D+02 Orbital energies and kinetic energies (alpha): 1 2 12 O -0.61267 3.37093 13 O -0.61267 3.37093 14 O -0.60897 3.41334 15 O -0.60897 3.41335 16 O -0.57403 2.92861 17 V -0.32445 0.60869 18 V -0.28944 1.79034 19 V -0.28944 1.79035 20 V -0.17318 0.61050 21 V -0.17318 0.61047 Total kinetic energy from orbitals= 1.666840299114D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:19:03 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l9999.exe) Final structure in terms of initial Z-matrix: Ag C,1,R1 O,2,R2,1,A1 Variables: R1=2.19774683 R2=1.14986117 A1=179.95283777 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\\Ag1CORamp1 \\1,1\Ag,-0.1501030144,0.,-0.1949883605\C,0.3281756374,0.,1.9500852195 \O,0.5793347577,0.,3.0721813889\\Version=IA64L-G03RevE.01\HF=-258.7931 556\RMSD=5.517e-09\RMSF=4.584e-05\Thermal=0.\Dipole=-0.3407443,0.,-1.5 267436\PG=CS [SG(C1Ag1O1)]\\@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Leave Link 9999 at Mon Jun 2 10:19:03 2008, MaxMem= 1468006400 cpu: 0.2 Job cpu time: 0 days 0 hours 0 minutes 49.6 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon Jun 2 10:19:03 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 10:19:04 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ---------- Ag1CORamp1 ---------- Redundant internal coordinates taken from checkpoint file: Ag1CORamp1.chk Charge = 1 Multiplicity = 1 Ag,0,-0.1501030144,0.,-0.1949883605 C,0,0.3281756374,0.,1.9500852195 O,0,0.5793347577,0.,3.0721813889 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 10:19:04 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) 2.1977 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.1499 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 179.9528 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 10:19:04 2008, MaxMem= 1468006400 cpu: 0.2 (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 10:19:04 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 -0.150103 0.000000 -0.194988 2 6 0 0.328176 0.000000 1.950085 3 8 0 0.579335 0.000000 3.072181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.197747 0.000000 3 O 3.347608 1.149861 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry CAgO(1+) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ):*************** 2.6618116 2.6618115 Leave Link 202 at Mon Jun 2 10:19:05 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 16 alpha electrons 16 beta electrons nuclear repulsion energy 73.5667632835 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 10:19:05 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= 1119. 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 10:19:06 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 10:19:06 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the checkpoint file: Ag1CORamp1.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Jun 2 10:19:06 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 35520 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2146628. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467557428 LenX=1467557428 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -258.793155631210 DIIS: error= 1.89D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.793155631210 IErMin= 1 ErrMin= 1.89D-09 ErrMax= 1.89D-09 EMaxC= 1.00D-01 BMatC= 1.75D-16 BMatP= 1.75D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=8.51D-10 MaxDP=8.14D-09 OVMax= 1.36D-08 SCF Done: E(RB+HF-LYP) = -258.793155631 A.U. after 1 cycles Convg = 0.8507D-09 -V/T = 2.5526 S**2 = 0.0000 KE= 1.666840298551D+02 PE=-7.176979809639D+02 EE= 2.186540321941D+02 Leave Link 502 at Mon Jun 2 10:19:07 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= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 40 NOA= 16 NOB= 16 NVA= 24 NVB= 24 Leave Link 801 at Mon Jun 2 10:19:07 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= 1119. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Mon Jun 2 10:19:08 2008, MaxMem= 1468006400 cpu: 2.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Jun 2 10:19:08 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 3. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1468006374. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Mon Jun 2 10:19:11 2008, MaxMem= 1468006400 cpu: 5.3 (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. 10 vectors were produced by pass 0. AX will form 10 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. 8 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.04D-15 Conv= 1.00D-12. Inverted reduced A of dimension 57 with in-core refinement. FullF1: Do perturbations 1 to 12. Isotropic polarizability for W= 0.000000 19.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 10:19:12 2008, MaxMem= 1468006400 cpu: 4.1 (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 -- -19.50102 -10.58256 -3.88430 -2.52714 -2.52320 Alpha occ. eigenvalues -- -2.52320 -1.41956 -0.79406 -0.70209 -0.70209 Alpha occ. eigenvalues -- -0.69747 -0.61267 -0.61267 -0.60897 -0.60897 Alpha occ. eigenvalues -- -0.57403 Alpha virt. eigenvalues -- -0.32445 -0.28944 -0.28944 -0.17318 -0.17318 Alpha virt. eigenvalues -- -0.12592 -0.06822 -0.04885 -0.04885 -0.03629 Alpha virt. eigenvalues -- 0.11553 0.11553 0.27078 0.32835 0.32837 Alpha virt. eigenvalues -- 0.36814 0.36815 0.42982 0.48123 0.57249 Alpha virt. eigenvalues -- 0.58652 0.58653 1.22704 2.15195 Molecular Orbital Coefficients 12 13 14 15 16 O O O O O EIGENVALUES -- -0.61267 -0.61267 -0.60897 -0.60897 -0.57403 1 1 Ag 1S 0.00000 0.00001 0.00000 0.00000 -0.00037 2 2S 0.00000 0.00001 0.00000 0.00001 -0.17381 3 3S 0.00000 0.00000 0.00000 0.00000 -0.01961 4 4PX 0.00000 0.00268 0.00000 0.00000 0.01274 5 4PY 0.00274 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 -0.00060 0.00000 0.00000 0.05718 7 5PX 0.00000 0.00230 0.00000 0.00000 -0.01401 8 5PY 0.00235 0.00000 0.00001 0.00000 0.00000 9 5PZ 0.00000 -0.00051 0.00000 -0.00001 -0.06285 10 6PX 0.00000 -0.00388 0.00000 0.00000 -0.00096 11 6PY -0.00398 0.00000 0.00000 0.00000 0.00000 12 6PZ 0.00000 0.00086 0.00000 0.00000 -0.00429 13 7D 0 0.00000 -0.31708 0.00000 0.03602 0.69808 14 7D+1 0.00000 0.78063 0.00000 -0.18657 0.27631 15 7D-1 0.84156 0.00000 -0.19123 0.00000 0.00000 16 7D+2 0.00000 0.18313 0.00000 0.85761 0.03080 17 7D-2 0.18771 0.00000 0.85733 0.00000 0.00000 18 8D 0 0.00000 -0.08634 0.00000 0.00957 0.19178 19 8D+1 0.00000 0.21258 0.00000 -0.04960 0.07591 20 8D-1 0.22917 0.00000 -0.05084 0.00000 0.00000 21 8D+2 0.00000 0.04987 0.00000 0.22801 0.00846 22 8D-2 0.05112 0.00000 0.22794 0.00000 0.00000 23 2 C 1S 0.00000 0.00001 0.00000 0.00000 0.07286 24 2S 0.00000 -0.00002 0.00000 0.00000 -0.15198 25 3S 0.00000 -0.00001 0.00000 0.00000 -0.28045 26 4PX 0.00000 -0.01413 0.00000 0.00000 0.05560 27 4PY -0.01448 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00317 0.00000 0.00000 0.24832 29 5PX 0.00000 0.01354 0.00000 0.00000 0.00884 30 5PY 0.01387 0.00000 0.00000 0.00000 0.00000 31 5PZ 0.00000 -0.00300 0.00000 0.00000 0.03960 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00484 33 2S 0.00000 0.00000 0.00000 0.00000 0.02323 34 3S 0.00000 -0.00001 0.00000 0.00000 -0.00960 35 4PX 0.00000 -0.12992 0.00000 -0.00001 -0.03857 36 4PY -0.13314 0.00000 0.00001 0.00000 0.00000 37 4PZ 0.00000 0.02911 0.00000 0.00000 -0.17212 38 5PX 0.00000 -0.05943 0.00000 0.00000 -0.00898 39 5PY -0.06091 0.00000 0.00001 0.00000 0.00000 40 5PZ 0.00000 0.01331 0.00000 0.00000 -0.04005 17 18 19 20 21 V V V V V EIGENVALUES -- -0.32445 -0.28944 -0.28944 -0.17318 -0.17318 1 1 Ag 1S 0.06806 -0.00006 0.00000 0.00000 -0.00002 2 2S 0.66418 -0.00058 0.00000 0.00000 -0.00012 3 3S 0.30584 -0.00048 0.00000 0.00000 0.00028 4 4PX 0.01556 -0.07740 0.00000 0.00003 -0.15017 5 4PY 0.00000 0.00000 -0.07927 -0.15388 -0.00003 6 4PZ 0.07012 0.01708 0.00000 -0.00001 0.03357 7 5PX -0.07317 0.26931 0.00000 -0.00013 0.77136 8 5PY 0.00000 0.00000 0.27580 0.79043 0.00013 9 5PZ -0.32938 -0.05940 0.00000 0.00003 -0.17224 10 6PX 0.00962 0.00415 0.00000 -0.00005 0.30548 11 6PY 0.00000 0.00000 0.00426 0.31289 0.00005 12 6PZ 0.04315 -0.00102 0.00000 0.00001 -0.06807 13 7D 0 0.10721 0.05235 0.00000 0.00000 -0.02733 14 7D+1 0.04228 -0.12942 0.00000 -0.00001 0.06737 15 7D-1 0.00000 0.00000 -0.13944 0.07261 0.00001 16 7D+2 0.00469 -0.03036 0.00000 0.00000 0.01578 17 7D-2 0.00000 0.00000 -0.03109 0.01618 0.00000 18 8D 0 0.00811 0.00146 0.00000 0.00000 0.00286 19 8D+1 0.00321 -0.00367 0.00000 0.00000 -0.00705 20 8D-1 0.00000 0.00000 -0.00393 -0.00758 0.00000 21 8D+2 0.00035 -0.00085 0.00000 0.00000 -0.00162 22 8D-2 0.00000 0.00000 -0.00088 -0.00169 0.00000 23 2 C 1S 0.05665 -0.00004 0.00000 0.00000 -0.00003 24 2S -0.14813 0.00011 0.00000 0.00000 0.00004 25 3S -0.27079 0.00018 0.00000 0.00000 0.00036 26 4PX 0.03336 0.62326 0.00000 0.00006 -0.36672 27 4PY 0.00000 0.00000 0.63870 -0.37580 -0.00006 28 4PZ 0.14615 -0.13960 0.00000 -0.00001 0.08207 29 5PX -0.03295 0.35890 0.00000 0.00004 -0.23634 30 5PY 0.00000 0.00000 0.36771 -0.24226 -0.00004 31 5PZ -0.14934 -0.08009 0.00000 -0.00001 0.05311 32 3 O 1S -0.01448 0.00002 0.00000 0.00000 0.00003 33 2S 0.02592 -0.00002 0.00000 0.00000 -0.00007 34 3S 0.14774 -0.00019 0.00000 0.00000 -0.00029 35 4PX -0.02045 -0.45894 0.00000 -0.00003 0.16932 36 4PY 0.00000 0.00000 -0.47032 0.17350 0.00003 37 4PZ -0.08887 0.10282 0.00000 0.00001 -0.03781 38 5PX -0.00744 -0.32861 0.00000 -0.00002 0.14980 39 5PY 0.00000 0.00000 -0.33674 0.15351 0.00003 40 5PZ -0.03137 0.07358 0.00000 0.00001 -0.03347 DENSITY MATRIX. 1 2 3 4 5 1 1 Ag 1S 1.98074 2 2S -0.02039 0.09693 3 3S 0.00748 0.00359 0.00305 4 4PX 0.00004 -0.00860 0.00019 1.99682 5 4PY 0.00000 0.00000 0.00000 0.00000 1.99610 6 4PZ 0.00018 -0.03859 0.00084 0.00322 0.00000 7 5PX -0.00293 0.00856 0.00037 0.01045 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.01123 9 5PZ -0.01312 0.03839 0.00164 -0.00349 0.00000 10 6PX 0.00092 -0.00027 0.00026 -0.00236 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.00244 12 6PZ 0.00414 -0.00120 0.00118 0.00034 0.00000 13 7D 0 -0.00276 -0.13259 -0.03306 0.00654 0.00000 14 7D+1 -0.00109 -0.05246 -0.01309 -0.00251 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 -0.00485 16 7D+2 -0.00012 -0.00583 -0.00146 -0.00082 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 -0.00108 18 8D 0 -0.00699 -0.03692 -0.00964 0.00119 0.00000 19 8D+1 -0.00277 -0.01461 -0.00382 0.00221 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00165 21 8D+2 -0.00031 -0.00162 -0.00043 0.00043 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00037 23 2 C 1S 0.00890 -0.05792 0.01064 0.00599 0.00000 24 2S -0.01933 0.13037 -0.02323 -0.01270 0.00000 25 3S 0.00236 0.18257 -0.00678 -0.01734 0.00000 26 4PX -0.00106 -0.04366 -0.00358 -0.00169 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 -0.00516 28 4PZ -0.00468 -0.19518 -0.01591 0.01551 0.00000 29 5PX -0.00232 -0.00499 0.00085 -0.00016 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 -0.00076 31 5PZ -0.01041 -0.02235 0.00380 0.00266 0.00000 32 3 O 1S -0.00078 0.00702 -0.00587 -0.00116 0.00000 33 2S 0.00303 -0.02215 0.01215 0.00357 0.00000 34 3S 0.01331 0.00849 0.02230 0.00170 0.00000 35 4PX 0.00355 0.02365 0.00890 -0.01130 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 -0.01045 37 4PZ 0.01595 0.10557 0.03982 -0.00374 0.00000 38 5PX 0.00111 0.00416 0.00166 -0.00419 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 -0.00418 40 5PZ 0.00501 0.01860 0.00743 -0.00004 0.00000 6 7 8 9 10 6 4PZ 2.01056 7 5PX -0.00349 0.00089 8 5PY 0.00000 0.00000 0.00011 9 5PZ -0.00444 0.00350 0.00000 0.01580 10 6PX 0.00034 -0.00003 0.00000 -0.00010 0.00007 11 6PY 0.00000 0.00000 -0.00001 0.00000 0.00000 12 6PZ -0.00092 -0.00010 0.00000 -0.00044 0.00011 13 7D 0 0.02096 -0.00995 0.00000 -0.03624 -0.00056 14 7D+1 0.00943 0.00118 0.00000 -0.01547 -0.00661 15 7D-1 0.00000 0.00000 0.00486 0.00000 0.00000 16 7D+2 0.00117 0.00067 0.00000 -0.00185 -0.00141 17 7D-2 0.00000 0.00000 0.00110 0.00000 0.00000 18 8D 0 0.00818 -0.00275 0.00000 -0.01007 -0.00019 19 8D+1 0.00285 0.00028 0.00000 -0.00429 -0.00185 20 8D-1 0.00000 0.00000 0.00130 0.00000 0.00000 21 8D+2 0.00028 0.00018 0.00000 -0.00051 -0.00039 22 8D-2 0.00000 0.00000 0.00029 0.00000 0.00000 23 2 C 1S 0.02687 -0.00420 0.00000 -0.01881 0.00106 24 2S -0.05697 0.01107 0.00000 0.04963 -0.00288 25 3S -0.07780 0.01576 0.00000 0.07071 -0.00174 26 4PX 0.01554 -0.00065 0.00000 -0.01925 0.00238 27 4PY 0.00000 0.00000 0.00364 0.00000 0.00000 28 4PZ 0.06440 -0.01915 0.00000 -0.08232 -0.00053 29 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0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00126 0.00000 0.00000 0.00000 0.00000 38 5PX 0.00034 0.00000 0.00000 0.00000 0.13943 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.00187 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.81881 37 4PZ 0.00000 0.87230 38 5PX 0.00000 0.00000 0.09479 39 5PY 0.14306 0.00000 0.00000 0.09808 40 5PZ 0.00000 0.07063 0.00000 0.00000 0.03237 Gross orbital populations: 1 1 1 Ag 1S 1.99002 2 2S 0.22103 3 3S 0.00204 4 4PX 1.99801 5 4PY 1.99797 6 4PZ 1.99887 7 5PX 0.00714 8 5PY 0.00309 9 5PZ 0.08469 10 6PX 0.00032 11 6PY 0.00050 12 6PZ -0.00310 13 7D 0 1.69134 14 7D+1 1.69034 15 7D-1 1.69000 16 7D+2 1.71573 17 7D-2 1.71570 18 8D 0 0.27997 19 8D+1 0.28843 20 8D-1 0.29005 21 8D+2 0.28328 22 8D-2 0.28331 23 2 C 1S 1.99845 24 2S 0.89225 25 3S 0.68764 26 4PX 0.57287 27 4PY 0.55338 28 4PZ 0.94280 29 5PX 0.07068 30 5PY 0.07171 31 5PZ 0.05117 32 3 O 1S 1.99922 33 2S 1.01471 34 3S 0.80577 35 4PX 1.07301 36 4PY 1.06651 37 4PZ 1.19653 38 5PX 0.31783 39 5PY 0.32778 40 5PZ 0.12897 Condensed to atoms (all electrons): 1 2 3 1 Ag 18.059428 0.168772 0.000520 2 C 0.168772 5.042823 0.629354 3 O 0.000520 0.629354 7.300459 Mulliken atomic charges: 1 1 Ag 0.771281 2 C 0.159052 3 O 0.069668 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.771281 2 C 0.159052 3 O 0.069668 Sum of Mulliken charges= 1.00000 APT atomic charges: 1 1 Ag 0.827438 2 C 0.343266 3 O -0.170704 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.827438 2 C 0.343266 3 O -0.170704 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 419.4614 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3200 Y= 0.0000 Z= 0.8605 Tot= 0.9181 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.1148 YY= -25.4026 ZZ= -19.8787 XY= 0.0000 XZ= 1.1391 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6495 YY= -1.9372 ZZ= 3.5867 XY= 0.0000 XZ= 1.1391 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.2091 YYY= 0.0000 ZZZ= -59.0985 XYY= -2.0589 XXY= 0.0000 XXZ= -21.3695 XZZ= -1.5404 YZZ= 0.0000 YYZ= -21.3626 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.6343 YYYY= -20.2791 ZZZZ= -407.6670 XXXY= 0.0000 XXXZ= -35.2045 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -38.3160 ZZZY= 0.0000 XXYY= -9.1462 XXZZ= -72.4584 YYZZ= -69.2794 XXYZ= 0.0000 YYXZ= -11.6759 ZZXY= 0.0000 N-N= 7.356676328354D+01 E-N=-7.176979809478D+02 KE= 1.666840298551D+02 Orbital energies and kinetic energies (alpha): 1 2 12 O -0.61267 3.37093 13 O -0.61267 3.37093 14 O -0.60897 3.41334 15 O -0.60897 3.41335 16 O -0.57403 2.92861 17 V -0.32445 0.60869 18 V -0.28944 1.79034 19 V -0.28944 1.79035 20 V -0.17318 0.61050 21 V -0.17318 0.61047 Total kinetic energy from orbitals= 1.666840298551D+02 Exact polarizability: 15.997 0.000 15.349 2.897 0.000 28.314 Approx polarizability: 19.199 0.000 17.910 5.763 0.000 43.679 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:19:13 2008, MaxMem= 1468006400 cpu: 1.0 (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= 1242. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Mon Jun 2 10:19:15 2008, MaxMem= 1468006400 cpu: 3.4 (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 10:19:16 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 10:19:21 2008, MaxMem= 1468006400 cpu: 11.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.25900946D-01-5.45190064D-12 3.38541209D-01 Polarizability= 1.59972589D+01 8.08231375D-06 1.53493659D+01 2.89660205D+00 1.04288398D-05 2.83144516D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000017684 0.000000000 0.000021643 2 6 0.000055737 0.000000000 0.000070869 3 8 -0.000038054 0.000000000 -0.000092512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092512 RMS 0.000045846 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.408921D-02 2 0.000000D+00 0.228544D-02 3 0.935816D-02 0.000000D+00 0.467086D-01 4 -0.830346D-02 0.000000D+00 -0.966553D-02 0.768718D-01 5 0.000000D+00 -0.643284D-02 0.000000D+00 0.000000D+00 0.184909D-01 6 -0.964543D-02 0.000000D+00 -0.521781D-01 0.261862D+00 0.000000D+00 7 0.421425D-02 0.000000D+00 0.307375D-03 -0.685683D-01 0.000000D+00 8 0.000000D+00 0.414740D-02 0.000000D+00 0.000000D+00 -0.120581D-01 9 0.287278D-03 0.000000D+00 0.546949D-02 -0.252197D+00 0.000000D+00 6 7 8 9 6 0.119086D+01 7 -0.252217D+00 0.643541D-01 8 0.000000D+00 0.000000D+00 0.791065D-02 9 -0.113868D+01 0.251909D+00 0.000000D+00 0.113321D+01 Force constants in internal coordinates: 1 2 3 1 0.486655D-01 2 -0.553622D-02 0.118960D+01 3 -0.710270D-03 -0.792355D-04 0.373335D-01 Leave Link 716 at Mon Jun 2 10:19:21 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 D2Numr ... symmetry will not be used. Leave Link 106 at Mon Jun 2 10:19:22 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 16 alpha electrons 16 beta electrons nuclear repulsion energy 73.5667632835 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 10:19:22 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= 1119. 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 10:19:23 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 73.5801611140 hartrees. Leave Link 303 at Mon Jun 2 10:19:23 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 10:19:23 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= -258.793393549518 DIIS: error= 3.70D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.793393549518 IErMin= 1 ErrMin= 3.70D-04 ErrMax= 3.70D-04 EMaxC= 1.00D-01 BMatC= 8.42D-06 BMatP= 8.42D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.70D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=2.30D-04 MaxDP=2.18D-03 OVMax= 4.05D-03 Cycle 2 Pass 1 IDiag 1: E= -258.793417304672 Delta-E= -0.000023755154 Rises=F Damp=F DIIS: error= 3.40D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.793417304672 IErMin= 2 ErrMin= 3.40D-04 ErrMax= 3.40D-04 EMaxC= 1.00D-01 BMatC= 4.72D-06 BMatP= 8.42D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.40D-03 Coeff-Com: 0.399D+00 0.601D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.397D+00 0.603D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=7.40D-05 MaxDP=1.18D-03 DE=-2.38D-05 OVMax= 1.33D-03 Cycle 3 Pass 1 IDiag 1: E= -258.793416663041 Delta-E= 0.000000641631 Rises=F Damp=F DIIS: error= 4.47D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -258.793417304672 IErMin= 2 ErrMin= 3.40D-04 ErrMax= 4.47D-04 EMaxC= 1.00D-01 BMatC= 6.97D-06 BMatP= 4.72D-06 IDIUse=3 WtCom= 3.21D-01 WtEn= 6.79D-01 Coeff-Com: 0.123D+00 0.503D+00 0.374D+00 Coeff-En: 0.000D+00 0.525D+00 0.475D+00 Coeff: 0.395D-01 0.518D+00 0.442D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=4.56D-05 MaxDP=7.45D-04 DE= 6.42D-07 OVMax= 8.79D-04 Cycle 4 Pass 1 IDiag 1: E= -258.793421910403 Delta-E= -0.000005247363 Rises=F Damp=F DIIS: error= 7.04D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.793421910403 IErMin= 4 ErrMin= 7.04D-05 ErrMax= 7.04D-05 EMaxC= 1.00D-01 BMatC= 1.82D-07 BMatP= 4.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-01 0.135D+00 0.196D+00 0.653D+00 Coeff: 0.157D-01 0.135D+00 0.196D+00 0.653D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=9.36D-06 MaxDP=9.74D-05 DE=-5.25D-06 OVMax= 1.37D-04 Cycle 5 Pass 1 IDiag 1: E= -258.793422076849 Delta-E= -0.000000166446 Rises=F Damp=F DIIS: error= 1.54D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.793422076849 IErMin= 5 ErrMin= 1.54D-05 ErrMax= 1.54D-05 EMaxC= 1.00D-01 BMatC= 6.69D-09 BMatP= 1.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-03 0.378D-01 0.756D-01 0.338D+00 0.549D+00 Coeff: -0.202D-03 0.378D-01 0.756D-01 0.338D+00 0.549D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=2.27D-05 DE=-1.66D-07 OVMax= 1.95D-05 Cycle 6 Pass 1 IDiag 1: E= -258.793422083716 Delta-E= -0.000000006867 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.793422083716 IErMin= 6 ErrMin= 1.43D-06 ErrMax= 1.43D-06 EMaxC= 1.00D-01 BMatC= 8.23D-11 BMatP= 6.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.602D-03 0.385D-03 0.117D-02 0.211D-01 0.980D-01 0.880D+00 Coeff: -0.602D-03 0.385D-03 0.117D-02 0.211D-01 0.980D-01 0.880D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=2.80D-07 MaxDP=2.25D-06 DE=-6.87D-09 OVMax= 3.44D-06 Cycle 7 Pass 1 IDiag 1: E= -258.793422083803 Delta-E= -0.000000000086 Rises=F Damp=F DIIS: error= 2.58D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.793422083803 IErMin= 7 ErrMin= 2.58D-07 ErrMax= 2.58D-07 EMaxC= 1.00D-01 BMatC= 4.71D-12 BMatP= 8.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-03-0.127D-02-0.228D-02-0.567D-02 0.152D-01 0.306D+00 Coeff-Com: 0.688D+00 Coeff: -0.152D-03-0.127D-02-0.228D-02-0.567D-02 0.152D-01 0.306D+00 Coeff: 0.688D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=7.21D-08 MaxDP=8.44D-07 DE=-8.65D-11 OVMax= 9.76D-07 Cycle 8 Pass 1 IDiag 1: E= -258.793422083810 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 2.71D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.793422083810 IErMin= 8 ErrMin= 2.71D-08 ErrMax= 2.71D-08 EMaxC= 1.00D-01 BMatC= 5.00D-14 BMatP= 4.71D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-04 0.432D-05 0.165D-03 0.438D-04-0.313D-02-0.382D-01 Coeff-Com: -0.175D-01 0.106D+01 Coeff: 0.128D-04 0.432D-05 0.165D-03 0.438D-04-0.313D-02-0.382D-01 Coeff: -0.175D-01 0.106D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=1.32D-07 DE=-6.99D-12 OVMax= 2.25D-07 Cycle 9 Pass 1 IDiag 1: E= -258.793422083810 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.86D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.793422083810 IErMin= 9 ErrMin= 5.86D-09 ErrMax= 5.86D-09 EMaxC= 1.00D-01 BMatC= 1.36D-15 BMatP= 5.00D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.636D-06 0.111D-04 0.627D-05 0.684D-04 0.259D-04-0.201D-02 Coeff-Com: -0.748D-02-0.700D-02 0.102D+01 Coeff: 0.636D-06 0.111D-04 0.627D-05 0.684D-04 0.259D-04-0.201D-02 Coeff: -0.748D-02-0.700D-02 0.102D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=9.46D-10 MaxDP=1.01D-08 DE=-1.14D-13 OVMax= 1.68D-08 SCF Done: E(RB+HF-LYP) = -258.793422084 A.U. after 9 cycles Convg = 0.9458D-09 -V/T = 2.5526 S**2 = 0.0000 KE= 1.666850016539D+02 PE=-7.177117214789D+02 EE= 2.186531366271D+02 Leave Link 502 at Mon Jun 2 10:19:25 2008, MaxMem= 1468006400 cpu: 3.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 40 NOA= 16 NOB= 16 NVA= 24 NVB= 24 Leave Link 801 at Mon Jun 2 10:19:25 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= 1119. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Mon Jun 2 10:19:26 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 10:19:26 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 10:19:29 2008, MaxMem= 1468006400 cpu: 5.1 (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. 2 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 4.86D-16 Conv= 1.00D-12. Inverted reduced A of dimension 24 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.159445D+02 2 0.000000D+00 0.153310D+02 3 0.282152D+01 0.000000D+00 0.283455D+02 Isotropic polarizability for W= 0.000000 19.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 10:19:30 2008, MaxMem= 1468006400 cpu: 2.6 (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 -- -19.50213 -10.58376 -3.88416 -2.52701 -2.52306 Alpha occ. eigenvalues -- -2.52306 -1.42081 -0.79535 -0.70340 -0.70336 Alpha occ. eigenvalues -- -0.69822 -0.61255 -0.61255 -0.60882 -0.60882 Alpha occ. eigenvalues -- -0.57414 Alpha virt. eigenvalues -- -0.32389 -0.29039 -0.29037 -0.17292 -0.17289 Alpha virt. eigenvalues -- -0.12594 -0.06920 -0.04874 -0.04846 -0.03399 Alpha virt. eigenvalues -- 0.11462 0.11464 0.26982 0.32862 0.32864 Alpha virt. eigenvalues -- 0.36792 0.36794 0.42813 0.48061 0.57181 Alpha virt. eigenvalues -- 0.58532 0.58535 1.22618 2.15134 Condensed to atoms (all electrons): 1 2 3 1 Ag 18.058112 0.168601 0.000455 2 C 0.168601 5.042414 0.629362 3 O 0.000455 0.629362 7.302637 Mulliken atomic charges: 1 1 Ag 0.772832 2 C 0.159623 3 O 0.067545 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.772832 2 C 0.159623 3 O 0.067545 Sum of Mulliken charges= 1.00000 APT atomic charges: 1 1 Ag 0.827520 2 C 0.346571 3 O -0.174092 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.827520 2 C 0.346571 3 O -0.174092 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 419.5130 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3967 Y= 0.0000 Z= 0.8468 Tot= 0.9351 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.1275 YY= -25.4002 ZZ= -19.9379 XY= 0.0000 XZ= 1.0642 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6390 YY= -1.9117 ZZ= 3.5506 XY= 0.0000 XZ= 1.0642 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.3570 YYY= 0.0000 ZZZ= -59.3182 XYY= -2.1030 XXY= 0.0000 XXZ= -21.4296 XZZ= -1.7641 YZZ= 0.0000 YYZ= -21.3661 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.6655 YYYY= -20.2729 ZZZZ= -408.4854 XXXY= 0.0000 XXXZ= -35.3421 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -38.8849 ZZZY= 0.0000 XXYY= -9.1489 XXZZ= -72.6308 YYZZ= -69.3006 XXYZ= 0.0000 YYXZ= -11.7092 ZZXY= 0.0000 N-N= 7.358016111403D+01 E-N=-7.177117215109D+02 KE= 1.666850016539D+02 Exact polarizability: 15.944 0.000 15.331 2.822 0.000 28.345 Approx polarizability: 19.152 0.000 17.889 5.703 0.000 43.700 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:19:30 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-1.56083710D-01-5.10205874D-12 3.33139835D-01 Polarizability= 1.59444981D+01 1.52920333D-10 1.53309570D+01 2.82152313D+00 4.72224080D-10 2.83454627D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.001625120 0.000000000 0.000056242 2 6 -0.000187257 0.000000000 -0.000236837 3 8 -0.000077349 0.000000000 0.000180595 ------------------------------------------------------------------- Cartesian Forces: Max 0.001625120 RMS 0.000555171 Leave Link 716 at Mon Jun 2 10:19:31 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 10:19:31 2008, MaxMem= 1468006400 cpu: 0.3 (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 16 alpha electrons 16 beta electrons nuclear repulsion energy 73.5667632835 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 10:19:31 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= 1119. 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 10:19:32 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 73.5533654531 hartrees. Leave Link 303 at Mon Jun 2 10:19:32 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 10:19:32 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= -258.792917712901 DIIS: error= 3.70D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.792917712901 IErMin= 1 ErrMin= 3.70D-04 ErrMax= 3.70D-04 EMaxC= 1.00D-01 BMatC= 8.42D-06 BMatP= 8.42D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.70D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=2.31D-04 MaxDP=2.19D-03 OVMax= 4.08D-03 Cycle 2 Pass 1 IDiag 1: E= -258.792941605320 Delta-E= -0.000023892420 Rises=F Damp=F DIIS: error= 3.38D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.792941605320 IErMin= 2 ErrMin= 3.38D-04 ErrMax= 3.38D-04 EMaxC= 1.00D-01 BMatC= 4.65D-06 BMatP= 8.42D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.38D-03 Coeff-Com: 0.396D+00 0.604D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.395D+00 0.605D+00 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=7.35D-05 MaxDP=1.18D-03 DE=-2.39D-05 OVMax= 1.37D-03 Cycle 3 Pass 1 IDiag 1: E= -258.792940907590 Delta-E= 0.000000697730 Rises=F Damp=F DIIS: error= 4.47D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -258.792941605320 IErMin= 2 ErrMin= 3.38D-04 ErrMax= 4.47D-04 EMaxC= 1.00D-01 BMatC= 6.95D-06 BMatP= 4.65D-06 IDIUse=3 WtCom= 3.21D-01 WtEn= 6.79D-01 Coeff-Com: 0.123D+00 0.505D+00 0.372D+00 Coeff-En: 0.000D+00 0.528D+00 0.472D+00 Coeff: 0.395D-01 0.520D+00 0.440D+00 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=4.56D-05 MaxDP=7.42D-04 DE= 6.98D-07 OVMax= 8.62D-04 Cycle 4 Pass 1 IDiag 1: E= -258.792946143808 Delta-E= -0.000005236218 Rises=F Damp=F DIIS: error= 6.95D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.792946143808 IErMin= 4 ErrMin= 6.95D-05 ErrMax= 6.95D-05 EMaxC= 1.00D-01 BMatC= 1.76D-07 BMatP= 4.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-01 0.129D+00 0.192D+00 0.665D+00 Coeff: 0.141D-01 0.129D+00 0.192D+00 0.665D+00 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=9.28D-06 MaxDP=1.01D-04 DE=-5.24D-06 OVMax= 1.27D-04 Cycle 5 Pass 1 IDiag 1: E= -258.792946307485 Delta-E= -0.000000163677 Rises=F Damp=F DIIS: error= 1.38D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.792946307485 IErMin= 5 ErrMin= 1.38D-05 ErrMax= 1.38D-05 EMaxC= 1.00D-01 BMatC= 5.68D-09 BMatP= 1.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.966D-04 0.379D-01 0.747D-01 0.337D+00 0.550D+00 Coeff: -0.966D-04 0.379D-01 0.747D-01 0.337D+00 0.550D+00 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=2.10D-05 DE=-1.64D-07 OVMax= 1.83D-05 Cycle 6 Pass 1 IDiag 1: E= -258.792946313367 Delta-E= -0.000000005882 Rises=F Damp=F DIIS: error= 1.73D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.792946313367 IErMin= 6 ErrMin= 1.73D-06 ErrMax= 1.73D-06 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 5.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.660D-03 0.162D-02 0.386D-02 0.341D-01 0.131D+00 0.830D+00 Coeff: -0.660D-03 0.162D-02 0.386D-02 0.341D-01 0.131D+00 0.830D+00 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=3.09D-07 MaxDP=2.53D-06 DE=-5.88D-09 OVMax= 3.44D-06 Cycle 7 Pass 1 IDiag 1: E= -258.792946313476 Delta-E= -0.000000000109 Rises=F Damp=F DIIS: error= 2.89D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.792946313476 IErMin= 7 ErrMin= 2.89D-07 ErrMax= 2.89D-07 EMaxC= 1.00D-01 BMatC= 5.81D-12 BMatP= 1.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-03-0.132D-02-0.231D-02-0.580D-02 0.196D-01 0.283D+00 Coeff-Com: 0.707D+00 Coeff: -0.159D-03-0.132D-02-0.231D-02-0.580D-02 0.196D-01 0.283D+00 Coeff: 0.707D+00 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=8.14D-08 MaxDP=9.33D-07 DE=-1.09D-10 OVMax= 1.17D-06 Cycle 8 Pass 1 IDiag 1: E= -258.792946313484 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 2.88D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.792946313484 IErMin= 8 ErrMin= 2.88D-08 ErrMax= 2.88D-08 EMaxC= 1.00D-01 BMatC= 5.12D-14 BMatP= 5.81D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-04 0.140D-05 0.155D-03 0.787D-05-0.372D-02-0.348D-01 Coeff-Com: -0.304D-01 0.107D+01 Coeff: 0.129D-04 0.140D-05 0.155D-03 0.787D-05-0.372D-02-0.348D-01 Coeff: -0.304D-01 0.107D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=1.33D-07 DE=-8.53D-12 OVMax= 2.32D-07 Cycle 9 Pass 1 IDiag 1: E= -258.792946313484 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.13D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -258.792946313484 IErMin= 9 ErrMin= 6.13D-09 ErrMax= 6.13D-09 EMaxC= 1.00D-01 BMatC= 1.47D-15 BMatP= 5.12D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.708D-06 0.119D-04 0.674D-05 0.718D-04 0.783D-05-0.194D-02 Coeff-Com: -0.730D-02-0.711D-02 0.102D+01 Coeff: 0.708D-06 0.119D-04 0.674D-05 0.718D-04 0.783D-05-0.194D-02 Coeff: -0.730D-02-0.711D-02 0.102D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=9.81D-10 MaxDP=1.03D-08 DE= 2.27D-13 OVMax= 1.75D-08 SCF Done: E(RB+HF-LYP) = -258.792946313 A.U. after 9 cycles Convg = 0.9814D-09 -V/T = 2.5526 S**2 = 0.0000 KE= 1.666827740308D+02 PE=-7.176833817534D+02 EE= 2.186542959560D+02 Leave Link 502 at Mon Jun 2 10:19:34 2008, MaxMem= 1468006400 cpu: 4.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 40 NOA= 16 NOB= 16 NVA= 24 NVB= 24 Leave Link 801 at Mon Jun 2 10:19:35 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= 1119. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Mon Jun 2 10:19:36 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 10:19:36 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 10:19:38 2008, MaxMem= 1468006400 cpu: 5.2 (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. 2 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.37D-16 Conv= 1.00D-12. Inverted reduced A of dimension 24 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.160559D+02 2 0.000000D+00 0.153697D+02 3 0.297385D+01 0.000000D+00 0.282886D+02 Isotropic polarizability for W= 0.000000 19.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 10:19:39 2008, MaxMem= 1468006400 cpu: 2.6 (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 -- -19.49993 -10.58140 -3.88447 -2.52729 -2.52336 Alpha occ. eigenvalues -- -2.52336 -1.41833 -0.79280 -0.70087 -0.70083 Alpha occ. eigenvalues -- -0.69668 -0.61280 -0.61280 -0.60915 -0.60915 Alpha occ. eigenvalues -- -0.57394 Alpha virt. eigenvalues -- -0.32518 -0.28851 -0.28849 -0.17352 -0.17349 Alpha virt. eigenvalues -- -0.12595 -0.06799 -0.04955 -0.04924 -0.03713 Alpha virt. eigenvalues -- 0.11642 0.11643 0.27177 0.32809 0.32810 Alpha virt. eigenvalues -- 0.36834 0.36836 0.43149 0.48184 0.57312 Alpha virt. eigenvalues -- 0.58772 0.58777 1.22789 2.15255 Condensed to atoms (all electrons): 1 2 3 1 Ag 18.060780 0.168996 0.000581 2 C 0.168996 5.043132 0.629332 3 O 0.000581 0.629332 7.298271 Mulliken atomic charges: 1 1 Ag 0.769643 2 C 0.158541 3 O 0.071816 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.769643 2 C 0.158541 3 O 0.071816 Sum of Mulliken charges= 1.00000 APT atomic charges: 1 1 Ag 0.827294 2 C 0.340001 3 O -0.167295 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.827294 2 C 0.340001 3 O -0.167295 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 419.4106 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2430 Y= 0.0000 Z= 0.8746 Tot= 0.9077 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.1036 YY= -25.4056 ZZ= -19.8185 XY= 0.0000 XZ= 1.2143 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6610 YY= -1.9630 ZZ= 3.6241 XY= 0.0000 XZ= 1.2143 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.0605 YYY= 0.0000 ZZZ= -58.8754 XYY= -2.0147 XXY= 0.0000 XXZ= -21.3096 XZZ= -1.3161 YZZ= 0.0000 YYZ= -21.3592 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.6093 YYYY= -20.2879 ZZZZ= -406.8381 XXXY= 0.0000 XXXZ= -35.0669 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -37.7447 ZZZY= 0.0000 XXYY= -9.1449 XXZZ= -72.2874 YYZZ= -69.2588 XXYZ= 0.0000 YYXZ= -11.6425 ZZXY= 0.0000 N-N= 7.355336545305D+01 E-N=-7.176833817206D+02 KE= 1.666827740308D+02 Exact polarizability: 16.056 0.000 15.370 2.974 0.000 28.289 Approx polarizability: 19.255 0.000 17.934 5.825 0.000 43.665 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:19:40 2008, MaxMem= 1468006400 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-9.56128038D-02-5.75720953D-12 3.44086592D-01 Polarizability= 1.60559326D+01 6.93699987D-10 1.53697099D+01 2.97385236D+00 1.23594359D-09 2.82886429D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.001588490 0.000000000 -0.000007988 2 6 0.000294153 0.000000000 0.000370829 3 8 0.000007084 0.000000000 -0.000362841 ------------------------------------------------------------------- Cartesian Forces: Max 0.001588490 RMS 0.000565598 Leave Link 716 at Mon Jun 2 10:19:40 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 10:19:41 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 16 alpha electrons 16 beta electrons nuclear repulsion energy 73.5667632835 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 10:19:41 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= 1119. 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 10:19:42 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 73.5667632835 hartrees. Leave Link 303 at Mon Jun 2 10:19:42 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 10:19:42 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 35520 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2146628. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467557428 LenX=1467557428 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -258.793155631210 DIIS: error= 3.79D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.793155631210 IErMin= 1 ErrMin= 3.79D-04 ErrMax= 3.79D-04 EMaxC= 1.00D-01 BMatC= 7.93D-06 BMatP= 7.93D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.79D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=2.22D-04 MaxDP=2.18D-03 OVMax= 4.08D-03 Cycle 2 Pass 1 IDiag 1: E= -258.793181505300 Delta-E= -0.000025874091 Rises=F Damp=F DIIS: error= 1.79D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.793181505300 IErMin= 2 ErrMin= 1.79D-04 ErrMax= 1.79D-04 EMaxC= 1.00D-01 BMatC= 6.15D-07 BMatP= 7.93D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.79D-03 Coeff-Com: 0.188D+00 0.812D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.187D+00 0.813D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=4.11D-05 MaxDP=4.59D-04 DE=-2.59D-05 OVMax= 7.56D-04 Cycle 3 Pass 1 IDiag 1: E= -258.793183030682 Delta-E= -0.000001525381 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -258.793183030682 IErMin= 3 ErrMin= 1.47D-05 ErrMax= 1.47D-05 EMaxC= 1.00D-01 BMatC= 5.92D-09 BMatP= 6.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-02 0.728D-01 0.925D+00 Coeff: 0.180D-02 0.728D-01 0.925D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=3.76D-06 MaxDP=3.70D-05 DE=-1.53D-06 OVMax= 7.69D-05 Cycle 4 Pass 1 IDiag 1: E= -258.793183038645 Delta-E= -0.000000007963 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.793183038645 IErMin= 4 ErrMin= 1.19D-05 ErrMax= 1.19D-05 EMaxC= 1.00D-01 BMatC= 5.29D-09 BMatP= 5.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-03 0.396D-01 0.575D+00 0.386D+00 Coeff: -0.159D-03 0.396D-01 0.575D+00 0.386D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.55D-06 MaxDP=2.56D-05 DE=-7.96D-09 OVMax= 2.97D-05 Cycle 5 Pass 1 IDiag 1: E= -258.793183042044 Delta-E= -0.000000003399 Rises=F Damp=F DIIS: error= 5.72D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.793183042044 IErMin= 5 ErrMin= 5.72D-06 ErrMax= 5.72D-06 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 5.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.698D-03-0.894D-03 0.339D-01 0.309D+00 0.658D+00 Coeff: -0.698D-03-0.894D-03 0.339D-01 0.309D+00 0.658D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=5.63D-07 MaxDP=8.92D-06 DE=-3.40D-09 OVMax= 1.02D-05 Cycle 6 Pass 1 IDiag 1: E= -258.793183042878 Delta-E= -0.000000000834 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.793183042878 IErMin= 6 ErrMin= 1.43D-06 ErrMax= 1.43D-06 EMaxC= 1.00D-01 BMatC= 5.33D-11 BMatP= 1.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.354D-03-0.273D-02-0.142D-01 0.149D+00 0.355D+00 0.513D+00 Coeff: -0.354D-03-0.273D-02-0.142D-01 0.149D+00 0.355D+00 0.513D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.65D-07 MaxDP=1.97D-06 DE=-8.34D-10 OVMax= 1.56D-06 Cycle 7 Pass 1 IDiag 1: E= -258.793183042930 Delta-E= -0.000000000052 Rises=F Damp=F DIIS: error= 6.11D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.793183042930 IErMin= 7 ErrMin= 6.11D-08 ErrMax= 6.11D-08 EMaxC= 1.00D-01 BMatC= 3.21D-13 BMatP= 5.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.456D-04-0.488D-03-0.282D-02 0.144D-01 0.330D-01 0.879D-01 Coeff-Com: 0.868D+00 Coeff: -0.456D-04-0.488D-03-0.282D-02 0.144D-01 0.330D-01 0.879D-01 Coeff: 0.868D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=2.64D-08 MaxDP=2.57D-07 DE=-5.17D-11 OVMax= 4.15D-07 Cycle 8 Pass 1 IDiag 1: E= -258.793183042930 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.86D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.793183042930 IErMin= 8 ErrMin= 2.86D-08 ErrMax= 2.86D-08 EMaxC= 1.00D-01 BMatC= 5.35D-14 BMatP= 3.21D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-04 0.681D-04 0.493D-03-0.924D-02-0.210D-01-0.196D-01 Coeff-Com: 0.303D+00 0.747D+00 Coeff: 0.144D-04 0.681D-04 0.493D-03-0.924D-02-0.210D-01-0.196D-01 Coeff: 0.303D+00 0.747D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=8.24D-09 MaxDP=8.73D-08 DE=-3.98D-13 OVMax= 1.14D-07 SCF Done: E(RB+HF-LYP) = -258.793183043 A.U. after 8 cycles Convg = 0.8239D-08 -V/T = 2.5526 S**2 = 0.0000 KE= 1.666838909737D+02 PE=-7.176975571854D+02 EE= 2.186537198852D+02 Leave Link 502 at Mon Jun 2 10:19:43 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 40 NOA= 16 NOB= 16 NVA= 24 NVB= 24 Leave Link 801 at Mon Jun 2 10:19:44 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= 1119. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Mon Jun 2 10:19:45 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 10:19:45 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 10:19:48 2008, MaxMem= 1468006400 cpu: 5.2 (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. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 3.66D-16 Conv= 1.00D-12. Inverted reduced A of dimension 25 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.159981D+02 2 -0.193754D-01 0.153521D+02 3 0.289701D+01 -0.868085D-01 0.283167D+02 Isotropic polarizability for W= 0.000000 19.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 10:19:49 2008, MaxMem= 1468006400 cpu: 2.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.50103 -10.58258 -3.88431 -2.52715 -2.52321 Alpha occ. eigenvalues -- -2.52321 -1.41957 -0.79407 -0.70213 -0.70210 Alpha occ. eigenvalues -- -0.69745 -0.61268 -0.61268 -0.60898 -0.60898 Alpha occ. eigenvalues -- -0.57404 Alpha virt. eigenvalues -- -0.32454 -0.28945 -0.28943 -0.17322 -0.17319 Alpha virt. eigenvalues -- -0.12593 -0.06862 -0.04916 -0.04885 -0.03554 Alpha virt. eigenvalues -- 0.11552 0.11553 0.27080 0.32835 0.32837 Alpha virt. eigenvalues -- 0.36814 0.36814 0.42981 0.48123 0.57246 Alpha virt. eigenvalues -- 0.58652 0.58655 1.22704 2.15194 Condensed to atoms (all electrons): 1 2 3 1 Ag 18.059448 0.168798 0.000518 2 C 0.168798 5.042768 0.629350 3 O 0.000518 0.629350 7.300452 Mulliken atomic charges: 1 1 Ag 0.771236 2 C 0.159084 3 O 0.069680 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.771236 2 C 0.159084 3 O 0.069680 Sum of Mulliken charges= 1.00000 APT atomic charges: 1 1 Ag 0.827410 2 C 0.343282 3 O -0.170691 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.827410 2 C 0.343282 3 O -0.170691 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 419.4618 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3200 Y= -0.0737 Z= 0.8607 Tot= 0.9212 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.1151 YY= -25.4033 ZZ= -19.8782 XY= -0.0061 XZ= 1.1392 YZ= -0.0626 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6496 YY= -1.9378 ZZ= 3.5873 XY= -0.0061 XZ= 1.1392 YZ= -0.0626 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.2090 YYY= -0.1292 ZZZ= -59.0967 XYY= -2.0589 XXY= -0.0479 XXZ= -21.3695 XZZ= -1.5401 YZZ= -0.1825 YYZ= -21.3627 XYZ= -0.0244 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.6355 YYYY= -20.2821 ZZZZ= -407.6615 XXXY= -0.0072 XXXZ= -35.2044 YYYX= -0.0053 YYYZ= -0.0855 ZZZX= -38.3148 ZZZY= -0.4237 XXYY= -9.1469 XXZZ= -72.4585 YYZZ= -69.2803 XXYZ= -0.0394 YYXZ= -11.6759 ZZXY= -0.0624 N-N= 7.356676328354D+01 E-N=-7.176975584144D+02 KE= 1.666838909737D+02 Exact polarizability: 15.998 -0.019 15.352 2.897 -0.087 28.317 Approx polarizability: 19.200 -0.016 17.914 5.763 -0.070 43.682 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:19:49 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-1.25882653D-01-2.90121688D-02 3.38623280D-01 Polarizability= 1.59980762D+01-1.93753708D-02 1.53520506D+01 2.89700818D+00-8.68085381D-02 2.83166717D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000017205 -0.001614043 0.000023794 2 6 0.000055153 -0.000172675 0.000068243 3 8 -0.000037948 -0.000103009 -0.000092037 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614043 RMS 0.000544062 Leave Link 716 at Mon Jun 2 10:19:49 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 10:19:50 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 16 alpha electrons 16 beta electrons nuclear repulsion energy 73.5667632835 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 10:19:50 2008, MaxMem= 1468006400 cpu: 0.2 (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= 1119. 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 10:19:51 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 73.5667632835 hartrees. Leave Link 303 at Mon Jun 2 10:19:51 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 10:19:51 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 35520 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2146628. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467557428 LenX=1467557428 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -258.793155631210 DIIS: error= 3.79D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.793155631210 IErMin= 1 ErrMin= 3.79D-04 ErrMax= 3.79D-04 EMaxC= 1.00D-01 BMatC= 7.93D-06 BMatP= 7.93D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.79D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=2.22D-04 MaxDP=2.18D-03 OVMax= 4.08D-03 Cycle 2 Pass 1 IDiag 1: E= -258.793181505300 Delta-E= -0.000025874090 Rises=F Damp=F DIIS: error= 1.79D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.793181505300 IErMin= 2 ErrMin= 1.79D-04 ErrMax= 1.79D-04 EMaxC= 1.00D-01 BMatC= 6.15D-07 BMatP= 7.93D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.79D-03 Coeff-Com: 0.188D+00 0.812D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.187D+00 0.813D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=4.11D-05 MaxDP=4.59D-04 DE=-2.59D-05 OVMax= 7.56D-04 Cycle 3 Pass 1 IDiag 1: E= -258.793183030681 Delta-E= -0.000001525382 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -258.793183030681 IErMin= 3 ErrMin= 1.47D-05 ErrMax= 1.47D-05 EMaxC= 1.00D-01 BMatC= 5.92D-09 BMatP= 6.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-02 0.728D-01 0.925D+00 Coeff: 0.180D-02 0.728D-01 0.925D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=3.76D-06 MaxDP=3.70D-05 DE=-1.53D-06 OVMax= 7.69D-05 Cycle 4 Pass 1 IDiag 1: E= -258.793183038645 Delta-E= -0.000000007964 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.793183038645 IErMin= 4 ErrMin= 1.19D-05 ErrMax= 1.19D-05 EMaxC= 1.00D-01 BMatC= 5.29D-09 BMatP= 5.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-03 0.396D-01 0.575D+00 0.386D+00 Coeff: -0.159D-03 0.396D-01 0.575D+00 0.386D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.55D-06 MaxDP=2.56D-05 DE=-7.96D-09 OVMax= 2.97D-05 Cycle 5 Pass 1 IDiag 1: E= -258.793183042044 Delta-E= -0.000000003399 Rises=F Damp=F DIIS: error= 5.72D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.793183042044 IErMin= 5 ErrMin= 5.72D-06 ErrMax= 5.72D-06 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 5.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.698D-03-0.894D-03 0.339D-01 0.309D+00 0.658D+00 Coeff: -0.698D-03-0.894D-03 0.339D-01 0.309D+00 0.658D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=5.63D-07 MaxDP=8.92D-06 DE=-3.40D-09 OVMax= 1.02D-05 Cycle 6 Pass 1 IDiag 1: E= -258.793183042878 Delta-E= -0.000000000834 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.793183042878 IErMin= 6 ErrMin= 1.43D-06 ErrMax= 1.43D-06 EMaxC= 1.00D-01 BMatC= 5.33D-11 BMatP= 1.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.354D-03-0.273D-02-0.142D-01 0.149D+00 0.355D+00 0.513D+00 Coeff: -0.354D-03-0.273D-02-0.142D-01 0.149D+00 0.355D+00 0.513D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.65D-07 MaxDP=1.97D-06 DE=-8.34D-10 OVMax= 1.56D-06 Cycle 7 Pass 1 IDiag 1: E= -258.793183042930 Delta-E= -0.000000000052 Rises=F Damp=F DIIS: error= 6.11D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.793183042930 IErMin= 7 ErrMin= 6.11D-08 ErrMax= 6.11D-08 EMaxC= 1.00D-01 BMatC= 3.21D-13 BMatP= 5.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.456D-04-0.488D-03-0.282D-02 0.144D-01 0.330D-01 0.879D-01 Coeff-Com: 0.868D+00 Coeff: -0.456D-04-0.488D-03-0.282D-02 0.144D-01 0.330D-01 0.879D-01 Coeff: 0.868D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=2.64D-08 MaxDP=2.57D-07 DE=-5.20D-11 OVMax= 4.15D-07 Cycle 8 Pass 1 IDiag 1: E= -258.793183042930 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.86D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.793183042930 IErMin= 8 ErrMin= 2.86D-08 ErrMax= 2.86D-08 EMaxC= 1.00D-01 BMatC= 5.35D-14 BMatP= 3.21D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-04 0.681D-04 0.493D-03-0.924D-02-0.210D-01-0.196D-01 Coeff-Com: 0.303D+00 0.747D+00 Coeff: 0.144D-04 0.681D-04 0.493D-03-0.924D-02-0.210D-01-0.196D-01 Coeff: 0.303D+00 0.747D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=8.24D-09 MaxDP=8.73D-08 DE=-1.14D-13 OVMax= 1.14D-07 SCF Done: E(RB+HF-LYP) = -258.793183043 A.U. after 8 cycles Convg = 0.8239D-08 -V/T = 2.5526 S**2 = 0.0000 KE= 1.666838909737D+02 PE=-7.176975571854D+02 EE= 2.186537198852D+02 Leave Link 502 at Mon Jun 2 10:19:53 2008, MaxMem= 1468006400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 40 NOA= 16 NOB= 16 NVA= 24 NVB= 24 Leave Link 801 at Mon Jun 2 10:19:53 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= 1119. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Mon Jun 2 10:19:54 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 10:19:54 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 10:19:56 2008, MaxMem= 1468006400 cpu: 5.2 (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. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 4.66D-16 Conv= 1.00D-12. Inverted reduced A of dimension 25 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.159981D+02 2 0.193754D-01 0.153521D+02 3 0.289701D+01 0.868085D-01 0.283167D+02 Isotropic polarizability for W= 0.000000 19.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 10:19:58 2008, MaxMem= 1468006400 cpu: 2.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.50103 -10.58258 -3.88431 -2.52715 -2.52321 Alpha occ. eigenvalues -- -2.52321 -1.41957 -0.79407 -0.70213 -0.70210 Alpha occ. eigenvalues -- -0.69745 -0.61268 -0.61268 -0.60898 -0.60898 Alpha occ. eigenvalues -- -0.57404 Alpha virt. eigenvalues -- -0.32454 -0.28945 -0.28943 -0.17322 -0.17319 Alpha virt. eigenvalues -- -0.12593 -0.06862 -0.04916 -0.04885 -0.03554 Alpha virt. eigenvalues -- 0.11552 0.11553 0.27080 0.32835 0.32837 Alpha virt. eigenvalues -- 0.36814 0.36814 0.42981 0.48123 0.57246 Alpha virt. eigenvalues -- 0.58652 0.58655 1.22704 2.15194 Condensed to atoms (all electrons): 1 2 3 1 Ag 18.059448 0.168798 0.000518 2 C 0.168798 5.042768 0.629350 3 O 0.000518 0.629350 7.300452 Mulliken atomic charges: 1 1 Ag 0.771236 2 C 0.159084 3 O 0.069680 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.771236 2 C 0.159084 3 O 0.069680 Sum of Mulliken charges= 1.00000 APT atomic charges: 1 1 Ag 0.827410 2 C 0.343282 3 O -0.170691 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.827410 2 C 0.343282 3 O -0.170691 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 419.4618 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3200 Y= 0.0737 Z= 0.8607 Tot= 0.9212 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.1151 YY= -25.4033 ZZ= -19.8782 XY= 0.0061 XZ= 1.1392 YZ= 0.0626 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6496 YY= -1.9378 ZZ= 3.5873 XY= 0.0061 XZ= 1.1392 YZ= 0.0626 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.2090 YYY= 0.1292 ZZZ= -59.0967 XYY= -2.0589 XXY= 0.0479 XXZ= -21.3695 XZZ= -1.5401 YZZ= 0.1825 YYZ= -21.3627 XYZ= 0.0244 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.6355 YYYY= -20.2821 ZZZZ= -407.6615 XXXY= 0.0072 XXXZ= -35.2044 YYYX= 0.0053 YYYZ= 0.0855 ZZZX= -38.3148 ZZZY= 0.4237 XXYY= -9.1469 XXZZ= -72.4585 YYZZ= -69.2803 XXYZ= 0.0394 YYXZ= -11.6759 ZZXY= 0.0624 N-N= 7.356676328354D+01 E-N=-7.176975584144D+02 KE= 1.666838909737D+02 Exact polarizability: 15.998 0.019 15.352 2.897 0.087 28.317 Approx polarizability: 19.200 0.016 17.914 5.763 0.070 43.682 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:19:58 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-1.25882653D-01 2.90121688D-02 3.38623280D-01 Polarizability= 1.59980762D+01 1.93753714D-02 1.53520506D+01 2.89700818D+00 8.68085369D-02 2.83166717D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000017205 0.001614043 0.000023794 2 6 0.000055153 0.000172675 0.000068243 3 8 -0.000037948 0.000103009 -0.000092037 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614043 RMS 0.000544062 Leave Link 716 at Mon Jun 2 10:19:58 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 10:19:59 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 16 alpha electrons 16 beta electrons nuclear repulsion energy 73.5667632835 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 10:19:59 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= 1119. 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 10:20:00 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 73.6830842348 hartrees. Leave Link 303 at Mon Jun 2 10:20:00 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 10:20:00 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= -258.792515881039 DIIS: error= 5.51D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.792515881039 IErMin= 1 ErrMin= 5.51D-04 ErrMax= 5.51D-04 EMaxC= 1.00D-01 BMatC= 1.78D-05 BMatP= 1.78D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.51D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=3.60D-04 MaxDP=2.86D-03 OVMax= 4.27D-03 Cycle 2 Pass 1 IDiag 1: E= -258.792501591652 Delta-E= 0.000014289386 Rises=F Damp=F DIIS: error= 1.50D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -258.792515881039 IErMin= 1 ErrMin= 5.51D-04 ErrMax= 1.50D-03 EMaxC= 1.00D-01 BMatC= 8.07D-05 BMatP= 1.78D-05 IDIUse=3 WtCom= 2.05D-01 WtEn= 7.95D-01 Coeff-Com: 0.723D+00 0.277D+00 Coeff-En: 0.577D+00 0.423D+00 Coeff: 0.607D+00 0.393D+00 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.95D-04 MaxDP=3.37D-03 DE= 1.43D-05 OVMax= 3.83D-03 Cycle 3 Pass 1 IDiag 1: E= -258.792551263231 Delta-E= -0.000049671578 Rises=F Damp=F DIIS: error= 7.54D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -258.792551263231 IErMin= 1 ErrMin= 5.51D-04 ErrMax= 7.54D-04 EMaxC= 1.00D-01 BMatC= 1.98D-05 BMatP= 1.78D-05 IDIUse=3 WtCom= 2.67D-01 WtEn= 7.33D-01 Coeff-Com: 0.762D-01 0.317D+00 0.606D+00 Coeff-En: 0.000D+00 0.257D+00 0.743D+00 Coeff: 0.203D-01 0.273D+00 0.706D+00 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=9.65D-05 MaxDP=1.53D-03 DE=-4.97D-05 OVMax= 1.84D-03 Cycle 4 Pass 1 IDiag 1: E= -258.792562875893 Delta-E= -0.000011612663 Rises=F Damp=F DIIS: error= 3.58D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.792562875893 IErMin= 4 ErrMin= 3.58D-04 ErrMax= 3.58D-04 EMaxC= 1.00D-01 BMatC= 4.31D-06 BMatP= 1.78D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.58D-03 Coeff-Com: 0.293D-01 0.123D+00 0.422D+00 0.425D+00 Coeff-En: 0.000D+00 0.000D+00 0.256D+00 0.744D+00 Coeff: 0.292D-01 0.123D+00 0.422D+00 0.426D+00 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=3.35D-05 MaxDP=4.70D-04 DE=-1.16D-05 OVMax= 6.19D-04 Cycle 5 Pass 1 IDiag 1: E= -258.792566408130 Delta-E= -0.000003532237 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.792566408130 IErMin= 5 ErrMin= 1.16D-05 ErrMax= 1.16D-05 EMaxC= 1.00D-01 BMatC= 5.70D-09 BMatP= 4.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.626D-02 0.254D-01 0.979D-01 0.127D+00 0.744D+00 Coeff: 0.626D-02 0.254D-01 0.979D-01 0.127D+00 0.744D+00 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.12D-06 MaxDP=2.20D-05 DE=-3.53D-06 OVMax= 3.34D-05 Cycle 6 Pass 1 IDiag 1: E= -258.792566413071 Delta-E= -0.000000004941 Rises=F Damp=F DIIS: error= 2.95D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.792566413071 IErMin= 6 ErrMin= 2.95D-06 ErrMax= 2.95D-06 EMaxC= 1.00D-01 BMatC= 5.95D-10 BMatP= 5.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.780D-03-0.153D-02-0.564D-02 0.369D-02 0.242D+00 0.763D+00 Coeff: -0.780D-03-0.153D-02-0.564D-02 0.369D-02 0.242D+00 0.763D+00 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=6.58D-07 MaxDP=7.01D-06 DE=-4.94D-09 OVMax= 5.77D-06 Cycle 7 Pass 1 IDiag 1: E= -258.792566413726 Delta-E= -0.000000000655 Rises=F Damp=F DIIS: error= 1.78D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.792566413726 IErMin= 7 ErrMin= 1.78D-07 ErrMax= 1.78D-07 EMaxC= 1.00D-01 BMatC= 1.86D-12 BMatP= 5.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-03-0.369D-03-0.159D-02-0.123D-02 0.264D-01 0.939D-01 Coeff-Com: 0.883D+00 Coeff: -0.129D-03-0.369D-03-0.159D-02-0.123D-02 0.264D-01 0.939D-01 Coeff: 0.883D+00 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=5.10D-08 MaxDP=4.41D-07 DE=-6.55D-10 OVMax= 9.01D-07 Cycle 8 Pass 1 IDiag 1: E= -258.792566413728 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.31D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.792566413728 IErMin= 8 ErrMin= 3.31D-08 ErrMax= 3.31D-08 EMaxC= 1.00D-01 BMatC= 5.79D-14 BMatP= 1.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.745D-05 0.560D-05 0.379D-04-0.224D-03-0.360D-02-0.137D-01 Coeff-Com: 0.770D-01 0.940D+00 Coeff: 0.745D-05 0.560D-05 0.379D-04-0.224D-03-0.360D-02-0.137D-01 Coeff: 0.770D-01 0.940D+00 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=9.10D-09 MaxDP=7.99D-08 DE=-2.61D-12 OVMax= 1.99D-07 SCF Done: E(RB+HF-LYP) = -258.792566414 A.U. after 8 cycles Convg = 0.9095D-08 -V/T = 2.5525 S**2 = 0.0000 KE= 1.666888205199D+02 PE=-7.178154759772D+02 EE= 2.186510048087D+02 Leave Link 502 at Mon Jun 2 10:20:01 2008, MaxMem= 1468006400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 40 NOA= 16 NOB= 16 NVA= 24 NVB= 24 Leave Link 801 at Mon Jun 2 10:20:02 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= 1119. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Mon Jun 2 10:20:03 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 10:20:03 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 10:20:05 2008, MaxMem= 1468006400 cpu: 5.2 (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. 2 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 3.64D-16 Conv= 1.00D-12. Inverted reduced A of dimension 24 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.159236D+02 2 0.000000D+00 0.152648D+02 3 0.292746D+01 0.000000D+00 0.282856D+02 Isotropic polarizability for W= 0.000000 19.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 10:20:06 2008, MaxMem= 1468006400 cpu: 2.6 (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 -- -19.50766 -10.58957 -3.88535 -2.52822 -2.52424 Alpha occ. eigenvalues -- -2.52424 -1.42683 -0.80153 -0.70947 -0.70947 Alpha occ. eigenvalues -- -0.70267 -0.61382 -0.61382 -0.60996 -0.60996 Alpha occ. eigenvalues -- -0.57617 Alpha virt. eigenvalues -- -0.32331 -0.29540 -0.29540 -0.17354 -0.17354 Alpha virt. eigenvalues -- -0.12788 -0.07262 -0.04885 -0.04883 -0.03060 Alpha virt. eigenvalues -- 0.10980 0.10981 0.26466 0.32784 0.32786 Alpha virt. eigenvalues -- 0.36546 0.36547 0.42052 0.47676 0.56788 Alpha virt. eigenvalues -- 0.57947 0.57948 1.22150 2.14754 Condensed to atoms (all electrons): 1 2 3 1 Ag 18.053425 0.167913 0.000241 2 C 0.167913 5.041285 0.629363 3 O 0.000241 0.629363 7.310258 Mulliken atomic charges: 1 1 Ag 0.778422 2 C 0.161439 3 O 0.060138 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.778422 2 C 0.161439 3 O 0.060138 Sum of Mulliken charges= 1.00000 APT atomic charges: 1 1 Ag 0.827874 2 C 0.358065 3 O -0.185940 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.827874 2 C 0.358065 3 O -0.185940 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 419.7436 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3340 Y= 0.0000 Z= 0.7246 Tot= 0.7978 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.1139 YY= -25.3908 ZZ= -20.2709 XY= 0.0000 XZ= 1.0774 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5220 YY= -1.7989 ZZ= 3.3209 XY= 0.0000 XZ= 1.0774 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.2302 YYY= 0.0000 ZZZ= -60.6361 XYY= -2.0638 XXY= 0.0000 XXZ= -21.4675 XZZ= -1.7749 YZZ= 0.0000 YYZ= -21.4214 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.6323 YYYY= -20.2472 ZZZZ= -413.0482 XXXY= 0.0000 XXXZ= -35.2982 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -39.1573 ZZZY= 0.0000 XXYY= -9.1399 XXZZ= -72.7481 YYZZ= -69.4307 XXYZ= 0.0000 YYXZ= -11.6994 ZZXY= 0.0000 N-N= 7.368308423484D+01 E-N=-7.178154747708D+02 KE= 1.666888205199D+02 Exact polarizability: 15.924 0.000 15.265 2.927 0.000 28.286 Approx polarizability: 19.111 0.000 17.813 5.791 0.000 43.644 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:20:07 2008, MaxMem= 1468006400 cpu: 1.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-1.31402027D-01-5.28402411D-12 2.85068938D-01 Polarizability= 1.59235659D+01 2.03787869D-10 1.52648049D+01 2.92745658D+00-5.11356115D-10 2.82855684D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000016422 0.000000000 -0.001444759 2 6 -0.000254894 0.000000000 -0.001496020 3 8 0.000238472 0.000000000 0.001051053 ------------------------------------------------------------------- Cartesian Forces: Max 0.001496020 RMS 0.000785439 Leave Link 716 at Mon Jun 2 10:20:07 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 10:20:08 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 16 alpha electrons 16 beta electrons nuclear repulsion energy 73.5667632835 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 10:20:08 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= 1119. 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 10:20:09 2008, MaxMem= 1468006400 cpu: 1.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 73.4504423322 hartrees. Leave Link 303 at Mon Jun 2 10:20:09 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. Leave Link 401 at Mon Jun 2 10:20:09 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 35520 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2146628. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467557428 LenX=1467557428 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -258.793795381380 DIIS: error= 5.51D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.793795381380 IErMin= 1 ErrMin= 5.51D-04 ErrMax= 5.51D-04 EMaxC= 1.00D-01 BMatC= 1.78D-05 BMatP= 1.78D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.51D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=3.59D-04 MaxDP=2.89D-03 OVMax= 4.22D-03 Cycle 2 Pass 1 IDiag 1: E= -258.793779775599 Delta-E= 0.000015605781 Rises=F Damp=F DIIS: error= 1.53D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -258.793795381380 IErMin= 1 ErrMin= 5.51D-04 ErrMax= 1.53D-03 EMaxC= 1.00D-01 BMatC= 8.28D-05 BMatP= 1.78D-05 IDIUse=3 WtCom= 2.04D-01 WtEn= 7.96D-01 Coeff-Com: 0.726D+00 0.274D+00 Coeff-En: 0.583D+00 0.417D+00 Coeff: 0.612D+00 0.388D+00 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.95D-04 MaxDP=3.40D-03 DE= 1.56D-05 OVMax= 3.85D-03 Cycle 3 Pass 1 IDiag 1: E= -258.793830826077 Delta-E= -0.000051050478 Rises=F Damp=F DIIS: error= 7.54D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -258.793830826077 IErMin= 1 ErrMin= 5.51D-04 ErrMax= 7.54D-04 EMaxC= 1.00D-01 BMatC= 1.97D-05 BMatP= 1.78D-05 IDIUse=3 WtCom= 2.67D-01 WtEn= 7.33D-01 Coeff-Com: 0.779D-01 0.314D+00 0.608D+00 Coeff-En: 0.000D+00 0.255D+00 0.745D+00 Coeff: 0.208D-01 0.271D+00 0.709D+00 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=9.71D-05 MaxDP=1.53D-03 DE=-5.11D-05 OVMax= 1.83D-03 Cycle 4 Pass 1 IDiag 1: E= -258.793842353150 Delta-E= -0.000011527072 Rises=F Damp=F DIIS: error= 3.63D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.793842353150 IErMin= 4 ErrMin= 3.63D-04 ErrMax= 3.63D-04 EMaxC= 1.00D-01 BMatC= 4.40D-06 BMatP= 1.78D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.63D-03 Coeff-Com: 0.298D-01 0.118D+00 0.421D+00 0.431D+00 Coeff-En: 0.000D+00 0.000D+00 0.261D+00 0.739D+00 Coeff: 0.297D-01 0.118D+00 0.420D+00 0.433D+00 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=3.38D-05 MaxDP=4.73D-04 DE=-1.15D-05 OVMax= 6.23D-04 Cycle 5 Pass 1 IDiag 1: E= -258.793845963051 Delta-E= -0.000003609901 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.793845963051 IErMin= 5 ErrMin= 1.24D-05 ErrMax= 1.24D-05 EMaxC= 1.00D-01 BMatC= 5.55D-09 BMatP= 4.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.654D-02 0.245D-01 0.101D+00 0.132D+00 0.735D+00 Coeff: 0.654D-02 0.245D-01 0.101D+00 0.132D+00 0.735D+00 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=2.16D-06 MaxDP=2.31D-05 DE=-3.61D-06 OVMax= 3.36D-05 Cycle 6 Pass 1 IDiag 1: E= -258.793845967952 Delta-E= -0.000000004901 Rises=F Damp=F DIIS: error= 3.09D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.793845967952 IErMin= 6 ErrMin= 3.09D-06 ErrMax= 3.09D-06 EMaxC= 1.00D-01 BMatC= 5.86D-10 BMatP= 5.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.786D-03-0.174D-02-0.539D-02 0.404D-02 0.242D+00 0.762D+00 Coeff: -0.786D-03-0.174D-02-0.539D-02 0.404D-02 0.242D+00 0.762D+00 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=6.54D-07 MaxDP=6.87D-06 DE=-4.90D-09 OVMax= 5.73D-06 Cycle 7 Pass 1 IDiag 1: E= -258.793845968601 Delta-E= -0.000000000649 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.793845968601 IErMin= 7 ErrMin= 1.74D-07 ErrMax= 1.74D-07 EMaxC= 1.00D-01 BMatC= 1.74D-12 BMatP= 5.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-03-0.378D-03-0.154D-02-0.121D-02 0.258D-01 0.905D-01 Coeff-Com: 0.887D+00 Coeff: -0.129D-03-0.378D-03-0.154D-02-0.121D-02 0.258D-01 0.905D-01 Coeff: 0.887D+00 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=5.11D-08 MaxDP=4.39D-07 DE=-6.49D-10 OVMax= 9.18D-07 Cycle 8 Pass 1 IDiag 1: E= -258.793845968604 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.96D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.793845968604 IErMin= 8 ErrMin= 2.96D-08 ErrMax= 2.96D-08 EMaxC= 1.00D-01 BMatC= 5.08D-14 BMatP= 1.74D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.741D-05 0.940D-05 0.330D-04-0.218D-03-0.355D-02-0.136D-01 Coeff-Com: 0.787D-01 0.939D+00 Coeff: 0.741D-05 0.940D-05 0.330D-04-0.218D-03-0.355D-02-0.136D-01 Coeff: 0.787D-01 0.939D+00 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=9.12D-09 MaxDP=8.06D-08 DE=-2.67D-12 OVMax= 2.00D-07 SCF Done: E(RB+HF-LYP) = -258.793845969 A.U. after 8 cycles Convg = 0.9119D-08 -V/T = 2.5526 S**2 = 0.0000 KE= 1.666788363187D+02 PE=-7.175793691846D+02 EE= 2.186562445651D+02 Leave Link 502 at Mon Jun 2 10:20:11 2008, MaxMem= 1468006400 cpu: 3.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 40 NOA= 16 NOB= 16 NVA= 24 NVB= 24 Leave Link 801 at Mon Jun 2 10:20:11 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= 1119. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Mon Jun 2 10:20:12 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 10:20:12 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 10:20:14 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. 2 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 4.69D-16 Conv= 1.00D-12. Inverted reduced A of dimension 24 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.160759D+02 2 0.000000D+00 0.154385D+02 3 0.287059D+01 0.000000D+00 0.283776D+02 Isotropic polarizability for W= 0.000000 19.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 10:20:16 2008, MaxMem= 1468006400 cpu: 2.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.49440 -10.57559 -3.88329 -2.52609 -2.52219 Alpha occ. eigenvalues -- -2.52219 -1.41230 -0.78668 -0.69475 -0.69474 Alpha occ. eigenvalues -- -0.69232 -0.61153 -0.61153 -0.60802 -0.60802 Alpha occ. eigenvalues -- -0.57186 Alpha virt. eigenvalues -- -0.32570 -0.28356 -0.28356 -0.17280 -0.17280 Alpha virt. eigenvalues -- -0.12451 -0.06350 -0.04893 -0.04890 -0.04164 Alpha virt. eigenvalues -- 0.12128 0.12128 0.27683 0.32885 0.32887 Alpha virt. eigenvalues -- 0.37075 0.37076 0.43900 0.48573 0.57724 Alpha virt. eigenvalues -- 0.59366 0.59367 1.23257 2.15637 Condensed to atoms (all electrons): 1 2 3 1 Ag 18.065388 0.169683 0.000804 2 C 0.169683 5.044438 0.629228 3 O 0.000804 0.629228 7.290743 Mulliken atomic charges: 1 1 Ag 0.764125 2 C 0.156651 3 O 0.079224 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.764125 2 C 0.156651 3 O 0.079224 Sum of Mulliken charges= 1.00000 APT atomic charges: 1 1 Ag 0.826855 2 C 0.328672 3 O -0.155526 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.826855 2 C 0.328672 3 O -0.155526 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 419.1805 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3062 Y= 0.0000 Z= 0.9966 Tot= 1.0426 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.1165 YY= -25.4153 ZZ= -19.4866 XY= 0.0000 XZ= 1.2011 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7770 YY= -2.0758 ZZ= 3.8529 XY= 0.0000 XZ= 1.2011 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.1884 YYY= 0.0000 ZZZ= -57.5605 XYY= -2.0542 XXY= 0.0000 XXZ= -21.2717 XZZ= -1.3057 YZZ= 0.0000 YYZ= -21.3041 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.6391 YYYY= -20.3142 ZZZZ= -402.2901 XXXY= 0.0000 XXXZ= -35.1107 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -37.4740 ZZZY= 0.0000 XXYY= -9.1536 XXZZ= -72.1702 YYZZ= -69.1298 XXYZ= 0.0000 YYXZ= -11.6524 ZZXY= 0.0000 N-N= 7.345044233224D+01 E-N=-7.175793703601D+02 KE= 1.666788363187D+02 Exact polarizability: 16.076 0.000 15.438 2.871 0.000 28.378 Approx polarizability: 19.294 0.000 18.013 5.742 0.000 43.767 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:20:16 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-1.20453714D-01-5.67719774D-12 3.92100336D-01 Polarizability= 1.60759465D+01 2.57642851D-10 1.54384587D+01 2.87058845D+00 4.35216112D-11 2.83776042D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000047835 0.000000000 0.001495133 2 6 0.000353973 0.000000000 0.001569648 3 8 -0.000306139 0.000000000 -0.001175055 ------------------------------------------------------------------- Cartesian Forces: Max 0.001569648 RMS 0.000836745 Leave Link 716 at Mon Jun 2 10:20:16 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= 1 EMax= 1.75D-05 Max difference between off-diagonal Polarizability IMax= 1 JMax= 3 EMax= 4.12D-04 Max difference between analytic and numerical Polarizability IMax= 6 EMax= 4.84D-03 Max difference between off-diagonal HyperPolarizability IMax= 1 JMax= 1 KMax= 3 EMax= 1.36D-02 Final packed hyperpolarizability: K= 1 block: 1 1 -0.294843D+02 K= 2 block: 1 2 1 0.000000D+00 2 -0.102532D+02 0.000000D+00 K= 3 block: 1 2 3 1 -0.403091D+02 2 0.000000D+00 -0.459403D+02 3 0.150424D+02 0.000000D+00 -0.243516D+02 Max difference between off-diagonal Polar Derivs IMax= 2 JMax= 3 KMax= 2 EMax= 1.03D-03 Leave Link 106 at Mon Jun 2 10:20:17 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.25900946D-01-5.45190064D-12 3.38541209D-01 Polarizability= 1.59972589D+01 8.08231375D-06 1.53493659D+01 2.89660205D+00 1.04288398D-05 2.83144516D+01 HyperPolar =-2.94842956D+01-8.61939976D-08-1.02531996D+01 -1.89687788D-07-4.03091028D+01-9.90073330D-08 -4.59403318D+01 1.50424000D+01-3.50685975D-07 -2.43516204D+01 Full mass-weighted force constant matrix: Low frequencies --- -4.9246 -0.0005 -0.0004 0.0003 8.6193 232.2288 Low frequencies --- 232.9751 238.9932 2161.3858 Diagonal vibrational polarizability: 0.0506884 0.0000000 0.4406498 Diagonal vibrational hyperpolarizability: -1.6044594 0.0000177 -11.2722787 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 -- 232.2271 238.9850 2161.3858 Red. masses -- 13.1550 16.7154 13.3884 Frc consts -- 0.4180 0.5625 36.8504 IR Inten -- 0.0557 0.0052 80.0428 Raman Activ -- 1.1246 0.3735 52.8695 Depolar (P) -- 0.7226 0.1311 0.2793 Depolar (U) -- 0.8390 0.2318 0.4367 Atom AN X Y Z X Y Z X Y Z 1 47 0.04 0.00 0.04 0.03 0.00 0.17 0.00 0.00 0.00 2 6 -0.88 0.00 0.02 0.14 0.00 -0.69 0.18 0.00 0.79 3 8 0.38 0.00 -0.26 -0.28 0.00 -0.62 -0.13 0.00 -0.58 ------------------- - 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 -- 0.00001 678.01239 678.01240 X 0.21784 0.97599 0.00000 Y 0.00000 0.00000 1.00000 Z 0.97599 -0.21784 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) ************ 0.12775 0.12775 Rotational constants (GHZ): ************ 2.66181 2.66181 Zero-point vibrational energy 15746.4 (Joules/Mol) 3.76349 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 334.12 343.85 3109.75 (Kelvin) Zero-point correction= 0.005997 (Hartree/Particle) Thermal correction to Energy= 0.009844 Thermal correction to Enthalpy= 0.010789 Thermal correction to Gibbs Free Energy= -0.014780 Sum of electronic and zero-point Energies= -258.787158 Sum of electronic and thermal Energies= -258.783311 Sum of electronic and thermal Enthalpies= -258.782367 Sum of electronic and thermal Free Energies= -258.807936 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.177 9.541 53.814 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.610 Rotational 0.889 2.981 9.531 Vibrational 4.400 3.579 3.673 Vibration 1 0.653 1.792 1.862 Vibration 2 0.657 1.781 1.810 Q Log10(Q) Ln(Q) Total Bot 0.628554D+07 6.798342 15.653762 Total V=0 0.360574D+10 9.556995 22.005794 Vib (Bot) 0.377952D-02 -2.422563 -5.578158 Vib (Bot) 1 0.847299D+00 -0.071963 -0.165702 Vib (Bot) 2 0.820852D+00 -0.085735 -0.197412 Vib (V=0) 0.216815D+01 0.336089 0.773874 Vib (V=0) 1 0.148383D+01 0.171383 0.394625 Vib (V=0) 2 0.146114D+01 0.164693 0.379220 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.615847D+08 7.789473 17.935925 Rotational 0.270043D+02 1.431432 3.295995 Ag1CORamp1 IR Spectrum 2 1 22 6 33 1 92 X X X X X X X X X X X X X X X X X X X X X Ag1CORamp1 Raman Spectrum 2 1 22 6 33 1 92 X XX 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 -0.000017684 0.000000000 0.000021643 2 6 0.000055737 0.000000000 0.000070869 3 8 -0.000038054 0.000000000 -0.000092512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092512 RMS 0.000045846 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.408921D-02 2 0.000000D+00 0.228544D-02 3 0.935816D-02 0.000000D+00 0.467086D-01 4 -0.830346D-02 0.000000D+00 -0.966553D-02 0.768718D-01 5 0.000000D+00 -0.643284D-02 0.000000D+00 0.000000D+00 0.184909D-01 6 -0.964543D-02 0.000000D+00 -0.521781D-01 0.261862D+00 0.000000D+00 7 0.421425D-02 0.000000D+00 0.307375D-03 -0.685683D-01 0.000000D+00 8 0.000000D+00 0.414740D-02 0.000000D+00 0.000000D+00 -0.120581D-01 9 0.287278D-03 0.000000D+00 0.546949D-02 -0.252197D+00 0.000000D+00 6 7 8 9 6 0.119086D+01 7 -0.252217D+00 0.643541D-01 8 0.000000D+00 0.000000D+00 0.791065D-02 9 -0.113868D+01 0.251909D+00 0.000000D+00 0.113321D+01 Force constants in internal coordinates: 1 2 3 1 0.486655D-01 2 -0.553622D-02 0.118960D+01 3 -0.710270D-03 -0.792355D-04 0.373335D-01 Leave Link 716 at Mon Jun 2 10:20:17 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000098593 RMS 0.000065393 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 0.04867 R2 -0.00554 1.18960 A1 -0.00071 -0.00008 0.03733 Eigenvalues --- 0.03729 0.04868 1.18963 Angle between quadratic step and forces= 57.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00095324 RMS(Int)= 0.00068130 Iteration 2 RMS(Cart)= 0.00078087 RMS(Int)= 0.00068126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15314 -0.00002 0.00000 -0.00034 -0.00034 4.15280 R2 2.17292 -0.00010 0.00000 -0.00008 -0.00008 2.17284 A1 3.14077 0.00005 0.00000 0.00141 0.00023 3.14100 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.000267 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-1.859289D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1977 -DE/DX = 0.0 ! ! R2 R(2,3) 1.1499 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 179.9528 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:20:17 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l9999.exe) 1\1\GINC-CO-COMPUTE2\Freq\RB3LYP\LANL2DZ\C1Ag1O1(1+)\ZNAMESKI\02-Jun-2 008\0\\#P Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/LANL2DZ Fr eq\\Ag1CORamp1\\1,1\Ag,-0.1501030144,0.,-0.1949883605\C,0.3281756374,0 .,1.9500852195\O,0.5793347577,0.,3.0721813889\\Version=IA64L-G03RevE.0 1\HF=-258.7931556\RMSD=8.507e-10\RMSF=4.585e-05\ZeroPoint=0.0059975\Th ermal=0.0098444\Dipole=-0.3407442,0.,-1.5267435\DipoleDeriv=0.8502887, 0.,-0.0169782,0.,0.854114,0.,-0.0169836,0.0000007,0.7779109,0.1273694, -0.0000019,0.1610849,-0.0000001,0.0913833,-0.0000001,0.1608091,-0.0000 064,0.8110461,0.0223419,0.0000019,-0.1441068,0.0000001,0.0545027,0.000 0002,-0.1438255,0.0000057,-0.5889571\Polar=15.9972589,0.0000081,15.349 3659,2.8966021,0.0000104,28.3144516\PolarDeriv=-0.3547232,0.,0.2676394 ,-1.3017685,0.,1.1073098,0.,-0.3321679,0.,0.,-1.4890778,0.,1.3895818,0 .,1.2033503,0.5072907,0.,1.9823732,-1.2808333,0.,-0.3263196,-2.4807849 ,0.,-3.4713588,0.,-0.3989676,0.,0.,-1.7787025,0.,-2.1662598,0.,-1.4672 661,-3.536386,0.,-19.0729705,1.6355565,0.,0.0586803,3.7825534,0.,2.364 049,0.,0.7311356,0.,0.,3.2677804,0.,0.7766781,0.,0.2639158,3.0290953,0 .,17.0905974\HyperPolar=-29.4842956,0.,-10.2531996,-0.0000002,-40.3091 028,0.,-45.9403318,15.0424,-0.0000004,-24.3516204\PG=CS [SG(C1Ag1O1)]\ NImag=0\\0.00408921,0.,0.00228544,0.00935816,0.,0.04670863,-0.00830346 ,0.,-0.00966553,0.07687181,0.,-0.00643284,0.,-0.00000002,0.01849089,-0 .00964543,-0.00000002,-0.05217812,0.26186206,-0.00000008,1.19085769,0. 00421425,0.,0.00030737,-0.06856835,0.00000002,-0.25221662,0.06435410,0 .,0.00414740,-0.00000001,0.00000003,-0.01205805,0.00000010,-0.00000003 ,0.00791065,0.00028728,0.00000001,0.00546949,-0.25219653,0.00000007,-1 .13867957,0.25190925,-0.00000009,1.13321007\\0.00001768,0.,-0.00002164 ,-0.00005574,0.,-0.00007087,0.00003805,0.,0.00009251\\\@ A people that values its privileges above its principles soon loses both. -- Dwight D. Eisenhower Job cpu time: 0 days 0 hours 0 minutes 55.7 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 03 at Mon Jun 2 10:20:18 2008.