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/356753/Gau-31042.inp -scrdir=/scratch/batch/356753/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 31047. 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=Ag1CORam.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 10:15:41 2008, MaxMem= 1468006400 cpu: 0.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) -------- Ag1CORam -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 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 10:15:43 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 10:15:44 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.959200 3 8 0 0.757407 0.000000 2.868078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 1.959200 0.000000 3 O 2.966402 1.183100 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(2) 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 10:15:46 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 17 alpha electrons 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 10:15:46 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1142. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 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 10:15:47 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 10:15:47 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= 1609.07673722985 of initial guess= 0.7500 Leave Link 401 at Mon Jun 2 10:15:48 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 2554784. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467149272 LenX=1467149272 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= -258.845606824950 DIIS: error= 2.07D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.845606824950 IErMin= 1 ErrMin= 2.07D-01 ErrMax= 2.07D-01 EMaxC= 1.00D-01 BMatC= 1.49D+00 BMatP= 1.49D+00 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= 0.121 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 GapD= 0.121 DampG=1.000 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=2.87D-02 MaxDP=4.18D-01 OVMax= 4.51D-01 Cycle 2 Pass 1 IDiag 1: E= -258.880374450006 Delta-E= -0.034767625056 Rises=F Damp=T DIIS: error= 1.81D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.880374450006 IErMin= 2 ErrMin= 1.81D-01 ErrMax= 1.81D-01 EMaxC= 1.00D-01 BMatC= 1.02D+00 BMatP= 1.49D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: -0.321D+01 0.421D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.110 Goal= None Shift= 0.000 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=2.28D-02 MaxDP=3.57D-01 DE=-3.48D-02 OVMax= 8.61D-02 Cycle 3 Pass 1 IDiag 1: E= -258.933178909393 Delta-E= -0.052804459386 Rises=F Damp=F DIIS: error= 4.25D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -258.933178909393 IErMin= 3 ErrMin= 4.25D-02 ErrMax= 4.25D-02 EMaxC= 1.00D-01 BMatC= 4.49D-01 BMatP= 1.02D+00 IDIUse=3 WtCom= 5.75D-01 WtEn= 4.25D-01 EnCoef did 100 forward-backward iterations Coeff-Com: 0.518D+01-0.569D+01 0.152D+01 Coeff-En: 0.308D+00 0.279D-02 0.689D+00 Coeff: 0.310D+01-0.327D+01 0.116D+01 Gap= 0.095 Goal= None Shift= 0.000 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=9.79D-03 MaxDP=1.06D-01 DE=-5.28D-02 OVMax= 2.42D-01 Cycle 4 Pass 1 IDiag 1: E= -259.019925743387 Delta-E= -0.086746833995 Rises=F Damp=F DIIS: error= 1.60D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.019925743387 IErMin= 4 ErrMin= 1.60D-02 ErrMax= 1.60D-02 EMaxC= 1.00D-01 BMatC= 5.74D-02 BMatP= 4.49D-01 IDIUse=3 WtCom= 8.40D-01 WtEn= 1.60D-01 Coeff-Com: -0.201D-01 0.152D-01 0.256D+00 0.748D+00 Coeff-En: 0.000D+00 0.000D+00 0.126D+00 0.874D+00 Coeff: -0.169D-01 0.128D-01 0.235D+00 0.769D+00 Gap= 0.094 Goal= None Shift= 0.000 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=3.04D-03 MaxDP=2.96D-02 DE=-8.67D-02 OVMax= 7.14D-02 Cycle 5 Pass 1 IDiag 1: E= -259.032881648772 Delta-E= -0.012955905384 Rises=F Damp=F DIIS: error= 2.97D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.032881648772 IErMin= 5 ErrMin= 2.97D-03 ErrMax= 2.97D-03 EMaxC= 1.00D-01 BMatC= 1.16D-03 BMatP= 5.74D-02 IDIUse=3 WtCom= 9.70D-01 WtEn= 2.97D-02 Coeff-Com: -0.170D+00 0.192D+00 0.114D-01 0.242D+00 0.724D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.165D+00 0.187D+00 0.110D-01 0.235D+00 0.733D+00 Gap= 0.095 Goal= None Shift= 0.000 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=4.69D-04 MaxDP=5.80D-03 DE=-1.30D-02 OVMax= 7.35D-03 Cycle 6 Pass 1 IDiag 1: E= -259.033104237145 Delta-E= -0.000222588374 Rises=F Damp=F DIIS: error= 6.71D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.033104237145 IErMin= 6 ErrMin= 6.71D-04 ErrMax= 6.71D-04 EMaxC= 1.00D-01 BMatC= 1.41D-04 BMatP= 1.16D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.71D-03 Coeff-Com: -0.124D+00 0.141D+00-0.605D-02 0.128D+00 0.520D+00 0.341D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.739D-01 0.926D+00 Coeff: -0.124D+00 0.140D+00-0.601D-02 0.127D+00 0.517D+00 0.345D+00 Gap= 0.094 Goal= None Shift= 0.000 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.84D-04 MaxDP=2.68D-03 DE=-2.23D-04 OVMax= 5.77D-03 Cycle 7 Pass 1 IDiag 1: E= -259.033154288580 Delta-E= -0.000050051435 Rises=F Damp=F DIIS: error= 1.63D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.033154288580 IErMin= 7 ErrMin= 1.63D-04 ErrMax= 1.63D-04 EMaxC= 1.00D-01 BMatC= 4.59D-06 BMatP= 1.41D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03 Coeff-Com: 0.122D-01-0.137D-01-0.327D-02-0.309D-01-0.734D-01-0.211D+00 Coeff-Com: 0.132D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.122D-01-0.137D-01-0.326D-02-0.308D-01-0.733D-01-0.211D+00 Coeff: 0.132D+01 Gap= 0.094 Goal= None Shift= 0.000 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=5.46D-05 MaxDP=5.65D-04 DE=-5.01D-05 OVMax= 9.44D-04 Cycle 8 Pass 1 IDiag 1: E= -259.033156571302 Delta-E= -0.000002282722 Rises=F Damp=F DIIS: error= 3.15D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.033156571302 IErMin= 8 ErrMin= 3.15D-05 ErrMax= 3.15D-05 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 4.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-02-0.341D-02-0.950D-04-0.177D-02-0.122D-01 0.165D-01 Coeff-Com: -0.172D+00 0.117D+01 Coeff: 0.300D-02-0.341D-02-0.950D-04-0.177D-02-0.122D-01 0.165D-01 Coeff: -0.172D+00 0.117D+01 Gap= 0.094 Goal= None Shift= 0.000 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=1.80D-04 DE=-2.28D-06 OVMax= 3.35D-04 Cycle 9 Pass 1 IDiag 1: E= -259.033156666701 Delta-E= -0.000000095399 Rises=F Damp=F DIIS: error= 7.33D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.033156666701 IErMin= 9 ErrMin= 7.33D-06 ErrMax= 7.33D-06 EMaxC= 1.00D-01 BMatC= 7.14D-09 BMatP= 1.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-02 0.227D-02 0.245D-04 0.282D-02 0.846D-02 0.115D-01 Coeff-Com: -0.709D-01-0.551D-01 0.110D+01 Coeff: -0.201D-02 0.227D-02 0.245D-04 0.282D-02 0.846D-02 0.115D-01 Coeff: -0.709D-01-0.551D-01 0.110D+01 Gap= 0.094 Goal= None Shift= 0.000 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=3.12D-06 MaxDP=5.02D-05 DE=-9.54D-08 OVMax= 6.28D-05 Cycle 10 Pass 1 IDiag 1: E= -259.033156675168 Delta-E= -0.000000008467 Rises=F Damp=F DIIS: error= 4.92D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.033156675168 IErMin=10 ErrMin= 4.92D-06 ErrMax= 4.92D-06 EMaxC= 1.00D-01 BMatC= 1.84D-09 BMatP= 7.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-03 0.286D-03 0.468D-04-0.432D-04 0.700D-03-0.338D-02 Coeff-Com: 0.248D-01-0.132D+00-0.228D+00 0.134D+01 Coeff: -0.251D-03 0.286D-03 0.468D-04-0.432D-04 0.700D-03-0.338D-02 Coeff: 0.248D-01-0.132D+00-0.228D+00 0.134D+01 Gap= 0.094 Goal= None Shift= 0.000 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.66D-06 MaxDP=2.82D-05 DE=-8.47D-09 OVMax= 3.60D-05 Cycle 11 Pass 1 IDiag 1: E= -259.033156677120 Delta-E= -0.000000001953 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -259.033156677120 IErMin=11 ErrMin= 1.17D-06 ErrMax= 1.17D-06 EMaxC= 1.00D-01 BMatC= 8.06D-11 BMatP= 1.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-03-0.195D-03-0.820D-05-0.258D-03-0.780D-03-0.590D-03 Coeff-Com: 0.486D-02 0.147D-01-0.108D+00-0.100D+00 0.119D+01 Coeff: 0.173D-03-0.195D-03-0.820D-05-0.258D-03-0.780D-03-0.590D-03 Coeff: 0.486D-02 0.147D-01-0.108D+00-0.100D+00 0.119D+01 Gap= 0.094 Goal= None Shift= 0.000 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=4.82D-07 MaxDP=1.06D-05 DE=-1.95D-09 OVMax= 1.22D-05 Cycle 12 Pass 1 IDiag 1: E= -259.033156677246 Delta-E= -0.000000000126 Rises=F Damp=F DIIS: error= 4.63D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -259.033156677246 IErMin=12 ErrMin= 4.63D-07 ErrMax= 4.63D-07 EMaxC= 1.00D-01 BMatC= 1.48D-11 BMatP= 8.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-04-0.127D-04-0.697D-05 0.234D-04 0.110D-03 0.266D-03 Coeff-Com: -0.154D-02 0.431D-02 0.227D-01-0.657D-01-0.857D-01 0.113D+01 Coeff: 0.111D-04-0.127D-04-0.697D-05 0.234D-04 0.110D-03 0.266D-03 Coeff: -0.154D-02 0.431D-02 0.227D-01-0.657D-01-0.857D-01 0.113D+01 Gap= 0.094 Goal= None Shift= 0.000 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=2.27D-06 DE=-1.26D-10 OVMax= 3.26D-06 Cycle 13 Pass 1 IDiag 1: E= -259.033156677255 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -259.033156677255 IErMin=13 ErrMin= 1.16D-07 ErrMax= 1.16D-07 EMaxC= 1.00D-01 BMatC= 1.13D-12 BMatP= 1.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-05 0.197D-05 0.319D-05-0.554D-05-0.769D-04-0.240D-04 Coeff-Com: 0.145D-03-0.123D-03 0.415D-03 0.148D-01-0.605D-01-0.156D+00 Coeff-Com: 0.120D+01 Coeff: -0.174D-05 0.197D-05 0.319D-05-0.554D-05-0.769D-04-0.240D-04 Coeff: 0.145D-03-0.123D-03 0.415D-03 0.148D-01-0.605D-01-0.156D+00 Coeff: 0.120D+01 Gap= 0.094 Goal= None Shift= 0.000 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=2.99D-08 MaxDP=6.79D-07 DE=-8.41D-12 OVMax= 7.50D-07 Cycle 14 Pass 1 IDiag 1: E= -259.033156677256 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.38D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -259.033156677256 IErMin=14 ErrMin= 1.38D-08 ErrMax= 1.38D-08 EMaxC= 1.00D-01 BMatC= 1.77D-14 BMatP= 1.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-05-0.137D-05-0.370D-06 0.217D-06 0.181D-04 0.329D-05 Coeff-Com: 0.131D-04-0.281D-03-0.428D-03-0.111D-02 0.149D-01-0.499D-02 Coeff-Com: -0.300D+00 0.129D+01 Coeff: 0.122D-05-0.137D-05-0.370D-06 0.217D-06 0.181D-04 0.329D-05 Coeff: 0.131D-04-0.281D-03-0.428D-03-0.111D-02 0.149D-01-0.499D-02 Coeff: -0.300D+00 0.129D+01 Gap= 0.094 Goal= None Shift= 0.000 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=6.23D-09 MaxDP=9.34D-08 DE=-7.96D-13 OVMax= 1.25D-07 SCF Done: E(UB+HF-LYP) = -259.033156677 A.U. after 14 cycles Convg = 0.6225D-08 -V/T = 2.5543 S**2 = 0.7541 KE= 1.666516033256D+02 PE=-7.369945199790D+02 EE= 2.319337461428D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7541, after 0.7500 Leave Link 502 at Mon Jun 2 10:15:50 2008, MaxMem= 1468006400 cpu: 6.6 (Enter 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0.03770 -0.01365 0.02305 0.11218 0.00934 38 5PX -0.00447 -0.01266 0.03071 0.03795 0.12857 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.01015 -0.01419 0.03284 0.04652 -0.03252 36 37 38 39 40 36 4PY 0.40259 37 4PZ 0.00000 0.42338 38 5PX 0.00000 -0.04033 0.04853 39 5PY 0.15989 0.00000 0.00000 0.06397 40 5PZ 0.00000 0.12369 -0.02105 0.00000 0.04290 Full Mulliken population analysis: 1 2 3 4 5 1 1 Ag 1S 1.97871 2 2S 0.00305 0.44830 3 3S 0.00487 0.11996 0.08733 4 4PX 0.00000 0.00000 0.00000 1.99790 5 4PY 0.00000 0.00000 0.00000 0.00000 1.99668 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00126 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00193 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 -0.00011 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.00012 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 -0.00184 0.00087 0.00000 0.00000 24 2S -0.00040 0.02162 -0.01277 0.00000 0.00000 25 3S -0.00096 0.04099 -0.02468 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 -0.00039 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 -0.00017 28 4PZ -0.00069 0.03828 0.00272 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 -0.00049 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 -0.00024 31 5PZ 0.00344 0.03853 0.01237 0.00000 0.00000 32 3 O 1S 0.00000 0.00004 -0.00012 0.00000 0.00000 33 2S 0.00000 -0.00073 0.00155 0.00000 0.00000 34 3S 0.00001 0.00027 0.00748 0.00000 0.00000 35 4PX 0.00000 0.00029 0.00036 0.00000 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 -0.00380 -0.00257 0.00000 0.00000 38 5PX 0.00004 0.00301 0.00174 0.00000 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 -0.00002 40 5PZ -0.00015 -0.01280 -0.00684 -0.00002 0.00000 6 7 8 9 10 6 4PZ 2.02595 7 5PX 0.00000 0.00905 8 5PY 0.00000 0.00000 0.00045 9 5PZ -0.00376 0.00000 0.00000 0.07683 10 6PX 0.00000 -0.00004 0.00000 0.00000 0.00030 11 6PY 0.00000 0.00000 -0.00008 0.00000 0.00000 12 6PZ -0.00021 0.00000 0.00000 0.00632 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00003 0.00000 0.00000 -0.00321 0.00000 24 2S -0.00263 0.00000 0.00000 0.04215 0.00000 25 3S -0.01208 0.00000 0.00000 0.08714 0.00000 26 4PX 0.00000 0.00882 0.00000 0.00000 -0.00007 27 4PY 0.00000 0.00000 0.00125 0.00000 0.00000 28 4PZ -0.00698 0.00000 0.00000 0.00609 0.00000 29 5PX 0.00000 0.00625 0.00000 0.00000 0.00030 30 5PY 0.00000 0.00000 0.00087 0.00000 0.00000 31 5PZ -0.00105 0.00000 0.00000 -0.00473 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 0.00004 -0.00002 33 2S 0.00000 -0.00007 0.00000 -0.00090 0.00024 34 3S 0.00007 -0.00045 0.00000 -0.00472 0.00067 35 4PX 0.00000 -0.00039 0.00000 -0.00206 0.00018 36 4PY 0.00000 0.00000 0.00015 0.00000 0.00000 37 4PZ 0.00000 0.00068 0.00000 0.00050 -0.00004 38 5PX 0.00017 -0.00115 0.00000 -0.00519 0.00030 39 5PY 0.00000 0.00000 0.00029 0.00000 0.00000 40 5PZ -0.00010 0.00025 0.00000 0.00504 -0.00005 11 12 13 14 15 11 6PY 0.00026 12 6PZ 0.00000 0.00338 13 7D 0 0.00000 0.00000 1.45224 14 7D+1 0.00000 0.00000 0.00000 1.50052 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.47014 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.16369 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.17365 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.17324 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00017 -0.00001 0.00000 0.00000 24 2S 0.00000 -0.00286 0.00063 0.00000 0.00000 25 3S 0.00000 0.00238 -0.01032 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00196 0.00000 27 4PY 0.00035 0.00000 0.00000 0.00000 0.00464 28 4PZ 0.00000 -0.00004 0.01530 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00261 0.00000 30 5PY 0.00019 0.00000 0.00000 0.00000 0.00316 31 5PZ 0.00000 0.00140 -0.00060 0.00000 0.00000 32 3 O 1S 0.00000 -0.00010 0.00000 0.00000 0.00000 33 2S 0.00000 0.00123 0.00000 0.00000 0.00000 34 3S 0.00000 0.00425 0.00030 -0.00015 0.00000 35 4PX 0.00000 -0.00025 0.00001 0.00000 0.00000 36 4PY 0.00026 0.00000 0.00000 0.00000 -0.00001 37 4PZ 0.00000 -0.00027 -0.00002 -0.00002 0.00000 38 5PX 0.00000 -0.00051 0.00070 -0.00005 0.00000 39 5PY 0.00061 0.00000 0.00000 0.00000 -0.00057 40 5PZ 0.00000 -0.00014 -0.00070 -0.00082 0.00000 16 17 18 19 20 16 7D+2 1.53409 17 7D-2 0.00000 1.53411 18 8D 0 0.00000 0.00000 0.10444 19 8D+1 0.00000 0.00000 0.00000 0.11214 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.11385 21 8D+2 0.17636 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.17638 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 -0.00041 0.00000 0.00000 24 2S 0.00000 0.00000 0.00540 0.00000 0.00000 25 3S 0.00000 0.00000 -0.01501 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00454 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00734 28 4PZ 0.00000 0.00000 0.00409 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00440 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 0.00450 31 5PZ 0.00000 0.00000 -0.00005 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 -0.00016 0.00000 34 3S 0.00000 0.00000 0.00219 -0.00127 0.00000 35 4PX 0.00000 0.00000 0.00093 -0.00005 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 -0.00053 37 4PZ 0.00000 0.00000 -0.00054 -0.00063 0.00000 38 5PX 0.00000 0.00000 0.00263 -0.00046 0.00000 39 5PY 0.00000 0.00001 0.00000 0.00000 -0.00270 40 5PZ 0.00001 0.00000 -0.00199 -0.00194 0.00000 21 22 23 24 25 21 8D+2 0.11297 22 8D-2 0.00000 0.11298 23 2 C 1S 0.00000 0.00000 2.09287 24 2S 0.00000 0.00000 -0.05034 0.51929 25 3S 0.00000 0.00000 -0.03438 0.31316 0.44233 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 -0.00024 0.00173 33 2S 0.00000 0.00000 -0.00026 0.00199 -0.02133 34 3S 0.00002 0.00000 0.00218 -0.04692 -0.06009 35 4PX 0.00000 0.00000 -0.00200 0.03072 -0.00841 36 4PY 0.00000 0.00001 0.00000 0.00000 0.00000 37 4PZ 0.00001 0.00000 -0.00295 0.04557 -0.00059 38 5PX 0.00004 0.00000 -0.00095 0.00807 -0.01400 39 5PY 0.00000 0.00007 0.00000 0.00000 0.00000 40 5PZ 0.00005 0.00000 -0.00135 0.01502 0.00120 26 27 28 29 30 26 4PX 0.54199 27 4PY 0.00000 0.32961 28 4PZ 0.00000 0.00000 0.55918 29 5PX 0.04187 0.00000 0.00000 0.03463 30 5PY 0.00000 0.03502 0.00000 0.00000 0.01316 31 5PZ 0.00000 0.00000 0.00928 0.00000 0.00000 32 3 O 1S -0.00197 0.00000 -0.00287 -0.00004 0.00000 33 2S 0.02503 0.00000 0.03586 0.00192 0.00000 34 3S 0.00340 0.00000 0.00113 0.01081 0.00000 35 4PX 0.00031 0.00000 0.10890 0.00487 0.00000 36 4PY 0.00000 0.07635 0.00000 0.00000 0.01639 37 4PZ 0.11032 0.00000 0.02023 -0.00125 0.00000 38 5PX 0.00387 0.00000 0.02962 0.00043 0.00000 39 5PY 0.00000 0.07064 0.00000 0.00000 0.02098 40 5PZ 0.03042 0.00000 -0.00054 -0.00148 0.00000 31 32 33 34 35 31 5PZ 0.03343 32 3 O 1S 0.00014 2.11844 33 2S 0.00026 -0.07094 0.60672 34 3S 0.00696 -0.04485 0.41168 0.52226 35 4PX -0.00325 0.00000 0.00000 0.00000 0.87350 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00419 0.00000 0.00000 0.00000 0.00000 38 5PX -0.00389 0.00000 0.00000 0.00000 0.15217 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.00145 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.80221 37 4PZ 0.00000 0.85874 38 5PX 0.00000 0.00000 0.12403 39 5PY 0.16017 0.00000 0.00000 0.12582 40 5PZ 0.00000 0.12894 0.00000 0.00000 0.09327 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 Ag 1S 1.98792 0.99396 0.99396 -0.00001 2 2S 0.69515 0.52545 0.16970 0.35575 3 3S 0.19226 0.17701 0.01525 0.16176 4 4PX 1.99814 0.99901 0.99913 -0.00011 5 4PY 1.99808 0.99896 0.99912 -0.00016 6 4PZ 1.99941 0.99955 0.99986 -0.00032 7 5PX 0.02422 0.01872 0.00550 0.01322 8 5PY 0.00487 0.00244 0.00243 0.00001 9 5PZ 0.19953 0.14356 0.05597 0.08760 10 6PX 0.00167 0.00098 0.00069 0.00029 11 6PY 0.00146 0.00072 0.00074 -0.00002 12 6PZ 0.01474 0.01354 0.00121 0.01233 13 7D 0 1.62123 0.80725 0.81398 -0.00673 14 7D+1 1.67771 0.84029 0.83742 0.00286 15 7D-1 1.65060 0.82292 0.82768 -0.00476 16 7D+2 1.71047 0.85291 0.85756 -0.00465 17 7D-2 1.71050 0.85291 0.85759 -0.00468 18 8D 0 0.26586 0.13512 0.13074 0.00438 19 8D+1 0.29022 0.14679 0.14343 0.00336 20 8D-1 0.29571 0.15035 0.14536 0.00500 21 8D+2 0.28945 0.14707 0.14238 0.00470 22 8D-2 0.28944 0.14707 0.14237 0.00470 23 2 C 1S 1.99841 0.99923 0.99918 0.00005 24 2S 0.88745 0.45944 0.42801 0.03142 25 3S 0.68708 0.35600 0.33109 0.02491 26 4PX 0.77010 0.45715 0.31295 0.14421 27 4PY 0.52501 0.26597 0.25904 0.00693 28 4PZ 0.81955 0.40526 0.41429 -0.00903 29 5PX 0.10486 0.06892 0.03593 0.03299 30 5PY 0.09403 0.04729 0.04674 0.00056 31 5PZ 0.09786 0.07371 0.02415 0.04956 32 3 O 1S 1.99922 0.99961 0.99961 -0.00001 33 2S 0.99257 0.49802 0.49454 0.00348 34 3S 0.81524 0.40638 0.40886 -0.00248 35 4PX 1.15583 0.61781 0.53802 0.07978 36 4PY 1.05499 0.52553 0.52946 -0.00393 37 4PZ 1.15649 0.58498 0.57151 0.01347 38 5PX 0.30065 0.14643 0.15422 -0.00780 39 5PY 0.37530 0.18583 0.18948 -0.00365 40 5PZ 0.24673 0.12587 0.12086 0.00501 Condensed to atoms (all electrons): 1 2 3 1 Ag 18.665436 0.272077 -0.018884 2 C 0.272077 5.195700 0.516586 3 O -0.018884 0.516586 7.599305 Mulliken atomic charges: 1 1 Ag 0.081371 2 C 0.015636 3 O -0.097008 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.081371 2 C 0.015636 3 O -0.097008 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Ag 0.648290 -0.009021 -0.004729 2 C -0.009021 0.384512 -0.093901 3 O -0.004729 -0.093901 0.182500 Mulliken atomic spin densities: 1 1 Ag 0.634540 2 C 0.281590 3 O 0.083871 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 407.1299 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8225 Y= 0.0000 Z= -0.7897 Tot= 1.1402 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0997 YY= -30.5189 ZZ= -36.2357 XY= 0.0000 XZ= -1.2351 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8518 YY= 2.4325 ZZ= -3.2843 XY= 0.0000 XZ= -1.2351 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.8649 YYY= 0.0000 ZZZ= -91.7447 XYY= -4.3390 XXY= 0.0000 XXZ= -27.6447 XZZ= -10.7920 YZZ= 0.0000 YYZ= -23.6606 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -56.6990 YYYY= -36.6630 ZZZZ= -485.8362 XXXY= 0.0000 XXXZ= -34.2289 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -54.9405 ZZZY= 0.0000 XXYY= -15.4133 XXZZ= -88.5001 YYZZ= -74.3828 XXYZ= 0.0000 YYXZ= -10.5444 ZZXY= 0.0000 N-N= 7.937601383325D+01 E-N=-7.369945194545D+02 KE= 1.666516033256D+02 Orbital energies and kinetic energies (alpha): 1 2 12 O -0.38069 3.30376 13 O -0.37984 3.32704 14 O -0.37158 3.38656 15 O -0.37157 3.38632 16 O -0.33385 2.72251 17 O -0.17491 0.96920 18 V -0.08119 1.57746 19 V -0.07711 1.39044 20 V -0.01249 0.37038 21 V 0.00140 0.60866 22 V 0.02773 0.32330 Orbital energies and kinetic energies (beta): 1 2 12 O -0.37739 3.32396 13 O -0.37432 3.33064 14 O -0.36837 3.40656 15 O -0.36824 3.40435 16 O -0.32480 2.66770 17 V -0.10584 0.84233 18 V -0.07397 1.58613 19 V -0.05306 1.31174 20 V -0.00017 0.47790 21 V 0.00823 0.54979 22 V 0.03137 0.31787 Total kinetic energy from orbitals= 1.666516033256D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00010 -0.01790 -0.00639 -0.00597 2 C(13) 0.17851 200.67960 71.60747 66.93951 3 O(17) 0.03488 -21.14372 -7.54460 -7.05279 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.016391 0.010438 -0.026829 2 Atom 0.279040 -0.121020 -0.158020 3 Atom 0.460203 -0.307154 -0.153049 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.032534 0.000000 2 Atom 0.000000 -0.067838 0.000000 3 Atom 0.000000 -0.305621 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0443 0.961 0.343 0.320 -0.4726 0.0000 0.8813 1 Ag(107 Bbb 0.0104 -0.226 -0.081 -0.076 0.0000 1.0000 0.0000 Bcc 0.0338 -0.734 -0.262 -0.245 0.8813 0.0000 0.4726 Baa -0.1683 -22.585 -8.059 -7.534 0.1499 0.0000 0.9887 2 C(13) Bbb -0.1210 -16.240 -5.795 -5.417 0.0000 1.0000 0.0000 Bcc 0.2893 38.825 13.854 12.951 0.9887 0.0000 -0.1499 Baa -0.3072 22.225 7.931 7.414 0.0000 1.0000 0.0000 3 O(17) Bbb -0.2793 20.213 7.213 6.742 0.3819 0.0000 0.9242 Bcc 0.5865 -42.439 -15.143 -14.156 0.9242 0.0000 -0.3819 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:15:51 2008, MaxMem= 1468006400 cpu: 2.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1142. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:15:52 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 10:15:52 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Mon Jun 2 10:15:54 2008, MaxMem= 1468006400 cpu: 4.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.23581378D-01 4.77064053D-13-3.10682531D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000693238 0.000000000 -0.048101574 2 6 -0.002344091 0.000000000 0.047883367 3 8 0.001650853 0.000000000 0.000218207 ------------------------------------------------------------------- Cartesian Forces: Max 0.048101574 RMS 0.022645398 Leave Link 716 at Mon Jun 2 10:15:54 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.048100331 RMS 0.027818364 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=-1.08923023D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09152081 RMS(Int)= 0.01496322 Iteration 2 RMS(Cart)= 0.01209282 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000360 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 0.04810 0.00000 0.22591 0.22591 3.92826 R2 2.23573 0.00123 0.00000 0.00107 0.00107 2.23680 A1 2.44685 -0.00254 0.00000 -0.00973 -0.00973 2.43712 Item Value Threshold Converged? Maximum Force 0.048100 0.000450 NO RMS Force 0.027818 0.000300 NO Maximum Displacement 0.144699 0.001800 NO RMS Displacement 0.103579 0.001200 NO Predicted change in Energy=-5.724615D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:15:56 2008, MaxMem= 1468006400 cpu: 0.9 (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 -0.008282 0.000000 -0.076571 2 6 0 -0.001839 0.000000 2.002165 3 8 0 0.767529 0.000000 2.901685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.078746 0.000000 3 O 3.077643 1.183665 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(2) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 210.3260771 3.1439657 3.0976617 Leave Link 202 at Mon Jun 2 10:15:56 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 76.6149143970 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 10:15:56 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= 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 10:15:57 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 10:15:57 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. of initial guess= 0.7542 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= 1611.08663670974 Leave Link 401 at Mon Jun 2 10:15:58 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 2554784. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467149272 LenX=1467149272 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -259.038569498275 DIIS: error= 4.23D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.038569498275 IErMin= 1 ErrMin= 4.23D-03 ErrMax= 4.23D-03 EMaxC= 1.00D-01 BMatC= 3.69D-03 BMatP= 3.69D-03 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.23D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.100 Goal= None Shift= 0.000 Gap= 0.238 Goal= None Shift= 0.000 GapD= 0.100 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.26D-03 MaxDP=2.09D-02 OVMax= 3.20D-02 Cycle 2 Pass 1 IDiag 1: E= -259.039469474516 Delta-E= -0.000899976241 Rises=F Damp=T DIIS: error= 1.97D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.039469474516 IErMin= 2 ErrMin= 1.97D-03 ErrMax= 1.97D-03 EMaxC= 1.00D-01 BMatC= 1.10D-03 BMatP= 3.69D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.97D-02 Coeff-Com: -0.112D+00 0.111D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=1.34D-03 MaxDP=1.32D-02 DE=-9.00D-04 OVMax= 2.65D-02 Cycle 3 Pass 1 IDiag 1: E= -259.040241077289 Delta-E= -0.000771602774 Rises=F Damp=F DIIS: error= 3.79D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -259.040241077289 IErMin= 2 ErrMin= 1.97D-03 ErrMax= 3.79D-03 EMaxC= 1.00D-01 BMatC= 1.86D-03 BMatP= 1.10D-03 IDIUse=3 WtCom= 1.40D-01 WtEn= 8.60D-01 Coeff-Com: -0.461D+00 0.903D+00 0.557D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.644D-01 0.126D+00 0.938D+00 Gap= 0.098 Goal= None Shift= 0.000 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=1.16D-03 MaxDP=1.87D-02 DE=-7.72D-04 OVMax= 2.23D-02 Cycle 4 Pass 1 IDiag 1: E= -259.038768860249 Delta-E= 0.001472217041 Rises=F Damp=F DIIS: error= 8.13D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -259.040241077289 IErMin= 2 ErrMin= 1.97D-03 ErrMax= 8.13D-03 EMaxC= 1.00D-01 BMatC= 9.07D-03 BMatP= 1.10D-03 IDIUse=3 WtCom= 9.98D-02 WtEn= 9.00D-01 Coeff-Com: -0.193D+00 0.331D+00 0.656D+00 0.207D+00 Coeff-En: 0.000D+00 0.000D+00 0.754D+00 0.246D+00 Coeff: -0.193D-01 0.330D-01 0.744D+00 0.242D+00 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=5.87D-04 MaxDP=9.72D-03 DE= 1.47D-03 OVMax= 1.19D-02 Cycle 5 Pass 1 IDiag 1: E= -259.040570240506 Delta-E= -0.001801380258 Rises=F Damp=F DIIS: error= 1.64D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.040570240506 IErMin= 5 ErrMin= 1.64D-03 ErrMax= 1.64D-03 EMaxC= 1.00D-01 BMatC= 4.03D-04 BMatP= 1.10D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.64D-02 Coeff-Com: 0.168D+00-0.346D+00 0.294D+00 0.505D-01 0.834D+00 Coeff-En: 0.000D+00 0.000D+00 0.243D+00 0.000D+00 0.757D+00 Coeff: 0.165D+00-0.340D+00 0.293D+00 0.497D-01 0.833D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=2.29D-04 MaxDP=3.44D-03 DE=-1.80D-03 OVMax= 5.06D-03 Cycle 6 Pass 1 IDiag 1: E= -259.040673251198 Delta-E= -0.000103010692 Rises=F Damp=F DIIS: error= 6.11D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.040673251198 IErMin= 6 ErrMin= 6.11D-05 ErrMax= 6.11D-05 EMaxC= 1.00D-01 BMatC= 5.53D-07 BMatP= 4.03D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.974D-01-0.193D+00 0.905D-01 0.105D-01 0.402D+00 0.592D+00 Coeff: 0.974D-01-0.193D+00 0.905D-01 0.105D-01 0.402D+00 0.592D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=1.33D-04 DE=-1.03D-04 OVMax= 3.40D-04 Cycle 7 Pass 1 IDiag 1: E= -259.040673437765 Delta-E= -0.000000186567 Rises=F Damp=F DIIS: error= 1.58D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.040673437765 IErMin= 7 ErrMin= 1.58D-05 ErrMax= 1.58D-05 EMaxC= 1.00D-01 BMatC= 3.53D-08 BMatP= 5.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.414D-02-0.673D-02-0.196D-01-0.343D-02-0.974D-02 0.920D-01 Coeff-Com: 0.943D+00 Coeff: 0.414D-02-0.673D-02-0.196D-01-0.343D-02-0.974D-02 0.920D-01 Coeff: 0.943D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=8.03D-06 MaxDP=1.37D-04 DE=-1.87D-07 OVMax= 2.43D-04 Cycle 8 Pass 1 IDiag 1: E= -259.040673464840 Delta-E= -0.000000027075 Rises=F Damp=F DIIS: error= 3.50D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.040673464840 IErMin= 8 ErrMin= 3.50D-06 ErrMax= 3.50D-06 EMaxC= 1.00D-01 BMatC= 3.23D-09 BMatP= 3.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.727D-02 0.142D-01-0.304D-02 0.443D-03-0.291D-01-0.102D+00 Coeff-Com: -0.106D-01 0.114D+01 Coeff: -0.727D-02 0.142D-01-0.304D-02 0.443D-03-0.291D-01-0.102D+00 Coeff: -0.106D-01 0.114D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=2.57D-06 MaxDP=3.42D-05 DE=-2.71D-08 OVMax= 6.61D-05 Cycle 9 Pass 1 IDiag 1: E= -259.040673468163 Delta-E= -0.000000003322 Rises=F Damp=F DIIS: error= 1.23D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.040673468163 IErMin= 9 ErrMin= 1.23D-06 ErrMax= 1.23D-06 EMaxC= 1.00D-01 BMatC= 2.37D-10 BMatP= 3.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-02-0.258D-02 0.234D-02 0.460D-03 0.545D-02-0.374D-02 Coeff-Com: -0.642D-01-0.116D+00 0.118D+01 Coeff: 0.125D-02-0.258D-02 0.234D-02 0.460D-03 0.545D-02-0.374D-02 Coeff: -0.642D-01-0.116D+00 0.118D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=6.93D-07 MaxDP=9.32D-06 DE=-3.32D-09 OVMax= 1.22D-05 Cycle 10 Pass 1 IDiag 1: E= -259.040673468433 Delta-E= -0.000000000271 Rises=F Damp=F DIIS: error= 5.98D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.040673468433 IErMin=10 ErrMin= 5.98D-07 ErrMax= 5.98D-07 EMaxC= 1.00D-01 BMatC= 1.80D-11 BMatP= 2.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.943D-04-0.140D-03-0.603D-03-0.152D-03 0.251D-03 0.113D-01 Coeff-Com: 0.280D-01-0.603D-01-0.467D+00 0.149D+01 Coeff: 0.943D-04-0.140D-03-0.603D-03-0.152D-03 0.251D-03 0.113D-01 Coeff: 0.280D-01-0.603D-01-0.467D+00 0.149D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=2.09D-07 MaxDP=4.52D-06 DE=-2.71D-10 OVMax= 5.52D-06 Cycle 11 Pass 1 IDiag 1: E= -259.040673468459 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -259.040673468459 IErMin=11 ErrMin= 1.41D-07 ErrMax= 1.41D-07 EMaxC= 1.00D-01 BMatC= 2.99D-12 BMatP= 1.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-03 0.387D-03-0.731D-04-0.487D-04-0.605D-03-0.299D-02 Coeff-Com: -0.552D-02 0.364D-01 0.638D-01-0.516D+00 0.142D+01 Coeff: -0.199D-03 0.387D-03-0.731D-04-0.487D-04-0.605D-03-0.299D-02 Coeff: -0.552D-02 0.364D-01 0.638D-01-0.516D+00 0.142D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=6.15D-08 MaxDP=1.17D-06 DE=-2.58D-11 OVMax= 1.23D-06 Cycle 12 Pass 1 IDiag 1: E= -259.040673468462 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 4.69D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -259.040673468462 IErMin=12 ErrMin= 4.69D-08 ErrMax= 4.69D-08 EMaxC= 1.00D-01 BMatC= 2.97D-13 BMatP= 2.99D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.683D-05-0.167D-04 0.533D-04 0.241D-04-0.232D-04-0.793D-03 Coeff-Com: -0.220D-02 0.340D-02 0.330D-01-0.106D+00 0.257D-01 0.105D+01 Coeff: 0.683D-05-0.167D-04 0.533D-04 0.241D-04-0.232D-04-0.793D-03 Coeff: -0.220D-02 0.340D-02 0.330D-01-0.106D+00 0.257D-01 0.105D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=1.87D-08 MaxDP=2.20D-07 DE=-2.33D-12 OVMax= 5.50D-07 Cycle 13 Pass 1 IDiag 1: E= -259.040673468462 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.19D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -259.040673468462 IErMin=13 ErrMin= 7.19D-09 ErrMax= 7.19D-09 EMaxC= 1.00D-01 BMatC= 7.02D-15 BMatP= 2.97D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.600D-05-0.115D-04-0.408D-06-0.806D-06 0.277D-04 0.147D-03 Coeff-Com: 0.374D-03-0.140D-02-0.439D-02 0.282D-01-0.777D-01-0.801D-01 Coeff-Com: 0.113D+01 Coeff: 0.600D-05-0.115D-04-0.408D-06-0.806D-06 0.277D-04 0.147D-03 Coeff: 0.374D-03-0.140D-02-0.439D-02 0.282D-01-0.777D-01-0.801D-01 Coeff: 0.113D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=3.28D-09 MaxDP=3.97D-08 DE=-3.98D-13 OVMax= 6.50D-08 SCF Done: E(UB+HF-LYP) = -259.040673468 A.U. after 13 cycles Convg = 0.3279D-08 -V/T = 2.5546 S**2 = 0.7541 KE= 1.666300096070D+02 PE=-7.316908212147D+02 EE= 2.294052237422D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7541, after 0.7500 Leave Link 502 at Mon Jun 2 10:16:00 2008, MaxMem= 1468006400 cpu: 6.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1132. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:16:01 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 10:16:02 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Mon Jun 2 10:16:04 2008, MaxMem= 1468006400 cpu: 4.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.99775894D-01 5.27668201D-13-2.58422235D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.001106737 0.000000000 -0.021043537 2 6 0.000149548 0.000000000 0.025632776 3 8 -0.001256285 0.000000000 -0.004589239 ------------------------------------------------------------------- Cartesian Forces: Max 0.025632776 RMS 0.011174158 Leave Link 716 at Mon Jun 2 10:16:04 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021038219 RMS 0.012673792 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= 1.31D+00 RLast= 2.26D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.12055 R2 0.01916 1.14282 A1 0.01970 0.00212 0.25010 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.938 Quartic linear search produced a step of 1.87627. Iteration 1 RMS(Cart)= 0.09028883 RMS(Int)= 0.12925023 Iteration 2 RMS(Cart)= 0.09328236 RMS(Int)= 0.01378087 Iteration 3 RMS(Cart)= 0.01120682 RMS(Int)= 0.00000203 Iteration 4 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.92826 0.02104 0.42387 0.00000 0.42387 4.35213 R2 2.23680 -0.00430 0.00200 0.00000 0.00200 2.23881 A1 2.43712 -0.00456 -0.01825 0.00000 -0.01825 2.41888 Item Value Threshold Converged? Maximum Force 0.021038 0.000450 NO RMS Force 0.012674 0.000300 NO Maximum Displacement 0.271491 0.001800 NO RMS Displacement 0.194279 0.001200 NO Predicted change in Energy=-1.744950D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:16:04 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 -0.023849 0.000000 -0.220238 2 6 0 -0.004830 0.000000 2.082730 3 8 0 0.786087 0.000000 2.964786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.303047 0.000000 3 O 3.286392 1.184725 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(2) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 190.4469464 2.7071311 2.6691895 Leave Link 202 at Mon Jun 2 10:16:05 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 72.1092330306 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:16:05 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= 1116. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:16:06 2008, MaxMem= 1468006400 cpu: 1.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 10:16:06 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. of initial guess= 0.7542 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= 1614.38456293692 Leave Link 401 at Mon Jun 2 10:16:06 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 2554784. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467149272 LenX=1467149272 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -259.039249671872 DIIS: error= 5.79D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.039249671872 IErMin= 1 ErrMin= 5.79D-03 ErrMax= 5.79D-03 EMaxC= 1.00D-01 BMatC= 6.98D-03 BMatP= 6.98D-03 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.79D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.244 Goal= None Shift= 0.000 GapD= 0.107 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.48D-03 MaxDP=3.22D-02 OVMax= 6.02D-02 Cycle 2 Pass 1 IDiag 1: E= -259.042762317285 Delta-E= -0.003512645413 Rises=F Damp=F DIIS: error= 5.46D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.042762317285 IErMin= 2 ErrMin= 5.46D-03 ErrMax= 5.46D-03 EMaxC= 1.00D-01 BMatC= 5.52D-03 BMatP= 6.98D-03 IDIUse=3 WtCom= 9.45D-01 WtEn= 5.46D-02 Coeff-Com: 0.455D+00 0.545D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.430D+00 0.570D+00 Gap= 0.098 Goal= None Shift= 0.000 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.48D-03 MaxDP=2.20D-02 DE=-3.51D-03 OVMax= 3.27D-02 Cycle 3 Pass 1 IDiag 1: E= -259.043284123960 Delta-E= -0.000521806675 Rises=F Damp=F DIIS: error= 6.07D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -259.043284123960 IErMin= 2 ErrMin= 5.46D-03 ErrMax= 6.07D-03 EMaxC= 1.00D-01 BMatC= 4.72D-03 BMatP= 5.52D-03 IDIUse=3 WtCom= 9.39D-01 WtEn= 6.07D-02 Coeff-Com: -0.847D-02 0.482D+00 0.527D+00 Coeff-En: 0.000D+00 0.419D+00 0.581D+00 Coeff: -0.796D-02 0.478D+00 0.530D+00 Gap= 0.098 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.74D-04 MaxDP=1.10D-02 DE=-5.22D-04 OVMax= 1.38D-02 Cycle 4 Pass 1 IDiag 1: E= -259.044147387312 Delta-E= -0.000863263352 Rises=F Damp=F DIIS: error= 1.57D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.044147387312 IErMin= 4 ErrMin= 1.57D-03 ErrMax= 1.57D-03 EMaxC= 1.00D-01 BMatC= 6.99D-04 BMatP= 4.72D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.57D-02 Coeff-Com: -0.352D-01 0.279D+00 0.372D+00 0.383D+00 Coeff-En: 0.000D+00 0.000D+00 0.949D-01 0.905D+00 Coeff: -0.346D-01 0.275D+00 0.368D+00 0.392D+00 Gap= 0.101 Goal= None Shift= 0.000 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=4.38D-04 MaxDP=5.11D-03 DE=-8.63D-04 OVMax= 1.59D-02 Cycle 5 Pass 1 IDiag 1: E= -259.044347497928 Delta-E= -0.000200110617 Rises=F Damp=F DIIS: error= 2.55D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.044347497928 IErMin= 5 ErrMin= 2.55D-04 ErrMax= 2.55D-04 EMaxC= 1.00D-01 BMatC= 8.72D-06 BMatP= 6.99D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03 Coeff-Com: -0.315D-02-0.289D-01-0.166D-01 0.773D-01 0.971D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.315D-02-0.289D-01-0.165D-01 0.771D-01 0.971D+00 Gap= 0.100 Goal= None Shift= 0.000 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=9.37D-05 MaxDP=9.14D-04 DE=-2.00D-04 OVMax= 2.23D-03 Cycle 6 Pass 1 IDiag 1: E= -259.044352216789 Delta-E= -0.000004718861 Rises=F Damp=F DIIS: error= 7.44D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.044352216789 IErMin= 6 ErrMin= 7.44D-05 ErrMax= 7.44D-05 EMaxC= 1.00D-01 BMatC= 1.51D-06 BMatP= 8.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.335D-02-0.413D-01-0.439D-01 0.107D-01 0.438D+00 0.633D+00 Coeff: 0.335D-02-0.413D-01-0.439D-01 0.107D-01 0.438D+00 0.633D+00 Gap= 0.100 Goal= None Shift= 0.000 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.76D-05 MaxDP=2.98D-04 DE=-4.72D-06 OVMax= 7.71D-04 Cycle 7 Pass 1 IDiag 1: E= -259.044353028078 Delta-E= -0.000000811289 Rises=F Damp=F DIIS: error= 2.68D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.044353028078 IErMin= 7 ErrMin= 2.68D-05 ErrMax= 2.68D-05 EMaxC= 1.00D-01 BMatC= 1.39D-07 BMatP= 1.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.904D-03-0.547D-02-0.928D-02-0.669D-02-0.897D-01 0.534D-01 Coeff-Com: 0.106D+01 Coeff: 0.904D-03-0.547D-02-0.928D-02-0.669D-02-0.897D-01 0.534D-01 Coeff: 0.106D+01 Gap= 0.100 Goal= None Shift= 0.000 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.98D-05 MaxDP=3.20D-04 DE=-8.11D-07 OVMax= 5.13D-04 Cycle 8 Pass 1 IDiag 1: E= -259.044353176368 Delta-E= -0.000000148290 Rises=F Damp=F DIIS: error= 9.42D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.044353176368 IErMin= 8 ErrMin= 9.42D-06 ErrMax= 9.42D-06 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 1.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.370D-03 0.492D-02 0.575D-02-0.830D-04-0.453D-01-0.953D-01 Coeff-Com: 0.729D-01 0.106D+01 Coeff: -0.370D-03 0.492D-02 0.575D-02-0.830D-04-0.453D-01-0.953D-01 Coeff: 0.729D-01 0.106D+01 Gap= 0.100 Goal= None Shift= 0.000 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=4.79D-06 MaxDP=6.91D-05 DE=-1.48D-07 OVMax= 1.09D-04 Cycle 9 Pass 1 IDiag 1: E= -259.044353189046 Delta-E= -0.000000012678 Rises=F Damp=F DIIS: error= 2.23D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.044353189046 IErMin= 9 ErrMin= 2.23D-06 ErrMax= 2.23D-06 EMaxC= 1.00D-01 BMatC= 5.91D-10 BMatP= 1.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-04-0.496D-03-0.323D-03 0.384D-03 0.169D-01 0.125D-01 Coeff-Com: -0.979D-01-0.203D+00 0.127D+01 Coeff: -0.126D-04-0.496D-03-0.323D-03 0.384D-03 0.169D-01 0.125D-01 Coeff: -0.979D-01-0.203D+00 0.127D+01 Gap= 0.100 Goal= None Shift= 0.000 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=2.11D-05 DE=-1.27D-08 OVMax= 2.48D-05 Cycle 10 Pass 1 IDiag 1: E= -259.044353190084 Delta-E= -0.000000001039 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.044353190084 IErMin=10 ErrMin= 1.28D-06 ErrMax= 1.28D-06 EMaxC= 1.00D-01 BMatC= 9.17D-11 BMatP= 5.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.350D-04-0.257D-03-0.444D-03 0.598D-04-0.175D-02 0.596D-02 Coeff-Com: 0.219D-01-0.290D-01-0.356D+00 0.136D+01 Coeff: 0.350D-04-0.257D-03-0.444D-03 0.598D-04-0.175D-02 0.596D-02 Coeff: 0.219D-01-0.290D-01-0.356D+00 0.136D+01 Gap= 0.100 Goal= None Shift= 0.000 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.86D-07 MaxDP=7.91D-06 DE=-1.04D-09 OVMax= 9.94D-06 Cycle 11 Pass 1 IDiag 1: E= -259.044353190185 Delta-E= -0.000000000100 Rises=F Damp=F DIIS: error= 3.49D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -259.044353190185 IErMin=11 ErrMin= 3.49D-07 ErrMax= 3.49D-07 EMaxC= 1.00D-01 BMatC= 9.60D-12 BMatP= 9.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-04 0.149D-03 0.219D-03-0.155D-03-0.702D-03-0.306D-02 Coeff-Com: -0.685D-03 0.328D-01 0.252D-01-0.556D+00 0.150D+01 Coeff: -0.121D-04 0.149D-03 0.219D-03-0.155D-03-0.702D-03-0.306D-02 Coeff: -0.685D-03 0.328D-01 0.252D-01-0.556D+00 0.150D+01 Gap= 0.100 Goal= None Shift= 0.000 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.33D-07 MaxDP=2.70D-06 DE=-1.00D-10 OVMax= 3.22D-06 Cycle 12 Pass 1 IDiag 1: E= -259.044353190195 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 7.58D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -259.044353190195 IErMin=12 ErrMin= 7.58D-08 ErrMax= 7.58D-08 EMaxC= 1.00D-01 BMatC= 7.36D-13 BMatP= 9.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-05 0.624D-05 0.109D-04 0.331D-04 0.119D-03-0.392D-03 Coeff-Com: -0.120D-02-0.712D-03 0.189D-01-0.357D-01-0.119D+00 0.114D+01 Coeff: -0.140D-05 0.624D-05 0.109D-04 0.331D-04 0.119D-03-0.392D-03 Coeff: -0.120D-02-0.712D-03 0.189D-01-0.357D-01-0.119D+00 0.114D+01 Gap= 0.100 Goal= None Shift= 0.000 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.94D-08 MaxDP=4.84D-07 DE=-1.05D-11 OVMax= 5.88D-07 Cycle 13 Pass 1 IDiag 1: E= -259.044353190196 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.25D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -259.044353190196 IErMin=13 ErrMin= 1.25D-08 ErrMax= 1.25D-08 EMaxC= 1.00D-01 BMatC= 2.09D-14 BMatP= 7.36D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.446D-06-0.555D-05-0.820D-05 0.412D-05 0.388D-04 0.120D-03 Coeff-Com: 0.430D-04-0.118D-02-0.775D-03 0.203D-01-0.684D-01 0.319D-01 Coeff-Com: 0.102D+01 Coeff: 0.446D-06-0.555D-05-0.820D-05 0.412D-05 0.388D-04 0.120D-03 Coeff: 0.430D-04-0.118D-02-0.775D-03 0.203D-01-0.684D-01 0.319D-01 Coeff: 0.102D+01 Gap= 0.100 Goal= None Shift= 0.000 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=5.42D-09 MaxDP=6.98D-08 DE=-4.55D-13 OVMax= 1.29D-07 SCF Done: E(UB+HF-LYP) = -259.044353190 A.U. after 13 cycles Convg = 0.5422D-08 -V/T = 2.5547 S**2 = 0.7537 KE= 1.666250410776D+02 PE=-7.229482623740D+02 EE= 2.251696350755D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7537, after 0.7500 Leave Link 502 at Mon Jun 2 10:16:08 2008, MaxMem= 1468006400 cpu: 6.0 (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= 1116. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:16:09 2008, MaxMem= 1468006400 cpu: 1.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 10:16:10 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Mon Jun 2 10:16:12 2008, MaxMem= 1468006400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.54577341D-01-1.05222066D-13-1.54255639D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.001416929 0.000000000 -0.000508755 2 6 0.006181681 0.000000000 0.013040471 3 8 -0.007598610 0.000000000 -0.012531716 ------------------------------------------------------------------- Cartesian Forces: Max 0.013040471 RMS 0.006874400 Leave Link 716 at Mon Jun 2 10:16:12 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014397423 RMS 0.009031665 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 A1 R1 0.04900 R2 0.01848 1.14952 A1 0.01437 0.00207 0.24970 Eigenvalues --- 0.04767 0.25071 1.14984 RFO step: Lambda=-3.63448437D-04. Quartic linear search produced a step of 0.08946. Iteration 1 RMS(Cart)= 0.02419402 RMS(Int)= 0.00030062 Iteration 2 RMS(Cart)= 0.00023936 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35213 0.00049 0.03792 0.00842 0.04634 4.39847 R2 2.23881 -0.01440 0.00018 -0.01339 -0.01321 2.22559 A1 2.41888 -0.00610 -0.00163 -0.02551 -0.02714 2.39174 Item Value Threshold Converged? Maximum Force 0.014397 0.000450 NO RMS Force 0.009032 0.000300 NO Maximum Displacement 0.029506 0.001800 NO RMS Displacement 0.024166 0.001200 NO Predicted change in Energy=-1.623573D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:16:12 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.019759 0.000000 -0.229217 2 6 0 -0.013843 0.000000 2.098344 3 8 0 0.791009 0.000000 2.958152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.327569 0.000000 3 O 3.288870 1.177734 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(2) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 178.7428998 2.6914294 2.6515042 Leave Link 202 at Mon Jun 2 10:16:12 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 71.9420969823 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:16:13 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 10:16:13 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 10:16:14 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. of initial guess= 0.7537 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= 1614.60152352693 Leave Link 401 at Mon Jun 2 10:16:14 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 2554784. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467149272 LenX=1467149272 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -259.044175701025 DIIS: error= 2.22D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.044175701025 IErMin= 1 ErrMin= 2.22D-03 ErrMax= 2.22D-03 EMaxC= 1.00D-01 BMatC= 7.53D-04 BMatP= 7.53D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.22D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.102 Goal= None Shift= 0.000 Gap= 0.210 Goal= None Shift= 0.000 GapD= 0.102 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=7.52D-04 MaxDP=1.01D-02 OVMax= 9.24D-03 Cycle 2 Pass 1 IDiag 1: E= -259.044585316566 Delta-E= -0.000409615541 Rises=F Damp=F DIIS: error= 9.85D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.044585316566 IErMin= 2 ErrMin= 9.85D-04 ErrMax= 9.85D-04 EMaxC= 1.00D-01 BMatC= 1.57D-04 BMatP= 7.53D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.85D-03 Coeff-Com: 0.184D+00 0.816D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.182D+00 0.818D+00 Gap= 0.102 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.75D-04 MaxDP=4.52D-03 DE=-4.10D-04 OVMax= 5.10D-03 Cycle 3 Pass 1 IDiag 1: E= -259.044510342134 Delta-E= 0.000074974432 Rises=F Damp=F DIIS: error= 2.04D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -259.044585316566 IErMin= 2 ErrMin= 9.85D-04 ErrMax= 2.04D-03 EMaxC= 1.00D-01 BMatC= 5.56D-04 BMatP= 1.57D-04 IDIUse=3 WtCom= 1.81D-01 WtEn= 8.19D-01 Coeff-Com: -0.505D-01 0.684D+00 0.367D+00 Coeff-En: 0.000D+00 0.711D+00 0.289D+00 Coeff: -0.914D-02 0.706D+00 0.303D+00 Gap= 0.102 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.56D-04 MaxDP=2.65D-03 DE= 7.50D-05 OVMax= 3.21D-03 Cycle 4 Pass 1 IDiag 1: E= -259.044618595691 Delta-E= -0.000108253557 Rises=F Damp=F DIIS: error= 2.45D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.044618595691 IErMin= 4 ErrMin= 2.45D-04 ErrMax= 2.45D-04 EMaxC= 1.00D-01 BMatC= 9.92D-06 BMatP= 1.57D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.45D-03 Coeff-Com: -0.234D-01 0.244D+00 0.411D-01 0.739D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.233D-01 0.243D+00 0.410D-01 0.739D+00 Gap= 0.102 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=3.51D-05 MaxDP=4.35D-04 DE=-1.08D-04 OVMax= 5.38D-04 Cycle 5 Pass 1 IDiag 1: E= -259.044620694765 Delta-E= -0.000002099074 Rises=F Damp=F DIIS: error= 7.95D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.044620694765 IErMin= 5 ErrMin= 7.95D-05 ErrMax= 7.95D-05 EMaxC= 1.00D-01 BMatC= 6.00D-07 BMatP= 9.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.408D-02 0.153D-01-0.330D-01 0.364D+00 0.657D+00 Coeff: -0.408D-02 0.153D-01-0.330D-01 0.364D+00 0.657D+00 Gap= 0.102 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=1.64D-04 DE=-2.10D-06 OVMax= 3.23D-04 Cycle 6 Pass 1 IDiag 1: E= -259.044620893057 Delta-E= -0.000000198293 Rises=F Damp=F DIIS: error= 1.78D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.044620893057 IErMin= 6 ErrMin= 1.78D-05 ErrMax= 1.78D-05 EMaxC= 1.00D-01 BMatC= 4.30D-08 BMatP= 6.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-02-0.253D-01-0.202D-01 0.350D-01 0.189D+00 0.819D+00 Coeff: 0.199D-02-0.253D-01-0.202D-01 0.350D-01 0.189D+00 0.819D+00 Gap= 0.102 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=9.87D-06 MaxDP=1.66D-04 DE=-1.98D-07 OVMax= 3.61D-04 Cycle 7 Pass 1 IDiag 1: E= -259.044620923659 Delta-E= -0.000000030601 Rises=F Damp=F DIIS: error= 8.93D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.044620923659 IErMin= 7 ErrMin= 8.93D-06 ErrMax= 8.93D-06 EMaxC= 1.00D-01 BMatC= 1.82D-08 BMatP= 4.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-02-0.119D-01-0.108D-02-0.716D-01-0.101D+00 0.426D+00 Coeff-Com: 0.758D+00 Coeff: 0.141D-02-0.119D-01-0.108D-02-0.716D-01-0.101D+00 0.426D+00 Coeff: 0.758D+00 Gap= 0.102 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=3.87D-06 MaxDP=4.94D-05 DE=-3.06D-08 OVMax= 1.07D-04 Cycle 8 Pass 1 IDiag 1: E= -259.044620935333 Delta-E= -0.000000011674 Rises=F Damp=F DIIS: error= 1.97D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.044620935333 IErMin= 8 ErrMin= 1.97D-06 ErrMax= 1.97D-06 EMaxC= 1.00D-01 BMatC= 4.93D-10 BMatP= 1.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-03 0.273D-02 0.307D-02-0.111D-01-0.288D-01-0.725D-01 Coeff-Com: 0.629D-01 0.104D+01 Coeff: -0.146D-03 0.273D-02 0.307D-02-0.111D-01-0.288D-01-0.725D-01 Coeff: 0.629D-01 0.104D+01 Gap= 0.102 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=2.42D-05 DE=-1.17D-08 OVMax= 4.17D-05 Cycle 9 Pass 1 IDiag 1: E= -259.044620936145 Delta-E= -0.000000000812 Rises=F Damp=F DIIS: error= 5.73D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.044620936145 IErMin= 9 ErrMin= 5.73D-07 ErrMax= 5.73D-07 EMaxC= 1.00D-01 BMatC= 4.07D-11 BMatP= 4.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-03 0.807D-03-0.573D-05 0.615D-02 0.116D-01-0.300D-01 Coeff-Com: -0.687D-01-0.876D-01 0.117D+01 Coeff: -0.110D-03 0.807D-03-0.573D-05 0.615D-02 0.116D-01-0.300D-01 Coeff: -0.687D-01-0.876D-01 0.117D+01 Gap= 0.102 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=3.51D-07 MaxDP=5.78D-06 DE=-8.12D-10 OVMax= 6.38D-06 Cycle 10 Pass 1 IDiag 1: E= -259.044620936209 Delta-E= -0.000000000064 Rises=F Damp=F DIIS: error= 2.86D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.044620936209 IErMin=10 ErrMin= 2.86D-07 ErrMax= 2.86D-07 EMaxC= 1.00D-01 BMatC= 5.33D-12 BMatP= 4.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.348D-04-0.353D-03-0.289D-03-0.408D-03-0.828D-03 0.139D-01 Coeff-Com: 0.669D-02-0.590D-01-0.272D+00 0.131D+01 Coeff: 0.348D-04-0.353D-03-0.289D-03-0.408D-03-0.828D-03 0.139D-01 Coeff: 0.669D-02-0.590D-01-0.272D+00 0.131D+01 Gap= 0.102 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=1.95D-06 DE=-6.43D-11 OVMax= 2.37D-06 Cycle 11 Pass 1 IDiag 1: E= -259.044620936216 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 8.00D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -259.044620936216 IErMin=11 ErrMin= 8.00D-08 ErrMax= 8.00D-08 EMaxC= 1.00D-01 BMatC= 9.26D-13 BMatP= 5.33D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.943D-05-0.765D-04 0.430D-04-0.735D-03-0.118D-02 0.845D-03 Coeff-Com: 0.121D-01 0.154D-01-0.973D-01-0.161D+00 0.123D+01 Coeff: 0.943D-05-0.765D-04 0.430D-04-0.735D-03-0.118D-02 0.845D-03 Coeff: 0.121D-01 0.154D-01-0.973D-01-0.161D+00 0.123D+01 Gap= 0.102 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=3.48D-08 MaxDP=6.28D-07 DE=-6.82D-12 OVMax= 7.25D-07 Cycle 12 Pass 1 IDiag 1: E= -259.044620936217 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.97D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -259.044620936217 IErMin=12 ErrMin= 1.97D-08 ErrMax= 1.97D-08 EMaxC= 1.00D-01 BMatC= 4.30D-14 BMatP= 9.26D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.642D-05 0.660D-04 0.230D-04 0.241D-03 0.324D-03-0.174D-02 Coeff-Com: -0.417D-02 0.319D-02 0.530D-01-0.113D+00-0.263D+00 0.133D+01 Coeff: -0.642D-05 0.660D-04 0.230D-04 0.241D-03 0.324D-03-0.174D-02 Coeff: -0.417D-02 0.319D-02 0.530D-01-0.113D+00-0.263D+00 0.133D+01 Gap= 0.102 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=2.00D-07 DE=-1.02D-12 OVMax= 2.51D-07 Cycle 13 Pass 1 IDiag 1: E= -259.044620936217 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.62D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -259.044620936217 IErMin=13 ErrMin= 2.62D-09 ErrMax= 2.62D-09 EMaxC= 1.00D-01 BMatC= 4.85D-16 BMatP= 4.30D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-06-0.239D-05-0.172D-05-0.130D-05 0.973D-05 0.853D-04 Coeff-Com: 0.783D-05-0.460D-03-0.141D-02 0.110D-01-0.572D-02-0.143D+00 Coeff-Com: 0.114D+01 Coeff: 0.116D-06-0.239D-05-0.172D-05-0.130D-05 0.973D-05 0.853D-04 Coeff: 0.783D-05-0.460D-03-0.141D-02 0.110D-01-0.572D-02-0.143D+00 Coeff: 0.114D+01 Gap= 0.102 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.20D-09 MaxDP=1.98D-08 DE=-1.71D-13 OVMax= 2.73D-08 SCF Done: E(UB+HF-LYP) = -259.044620936 A.U. after 13 cycles Convg = 0.1204D-08 -V/T = 2.5544 S**2 = 0.7535 KE= 1.666525719506D+02 PE=-7.226442943995D+02 EE= 2.250050045303D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 Leave Link 502 at Mon Jun 2 10:16:16 2008, MaxMem= 1468006400 cpu: 5.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1113. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:16:17 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 10:16:17 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Mon Jun 2 10:16:19 2008, MaxMem= 1468006400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.39386654D-01 1.18216258D-12-1.24309927D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.001074587 0.000000000 0.000057446 2 6 -0.000901732 0.000000000 0.003181801 3 8 -0.000172855 0.000000000 -0.003239247 ------------------------------------------------------------------- Cartesian Forces: Max 0.003239247 RMS 0.001585266 Leave Link 716 at Mon Jun 2 10:16:19 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004667581 RMS 0.003051573 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= 5.53D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.04523 R2 0.03802 1.28692 A1 0.03823 -0.12242 0.17757 Eigenvalues --- 0.03102 0.17753 1.30117 RFO step: Lambda=-8.51059352D-05. Quartic linear search produced a step of 0.69943. Iteration 1 RMS(Cart)= 0.02885181 RMS(Int)= 0.00056634 Iteration 2 RMS(Cart)= 0.00047939 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.39847 -0.00006 0.03241 0.00410 0.03651 4.43498 R2 2.22559 -0.00248 -0.00924 0.00256 -0.00668 2.21891 A1 2.39174 -0.00467 -0.01898 -0.01970 -0.03868 2.35306 Item Value Threshold Converged? Maximum Force 0.004668 0.000450 NO RMS Force 0.003052 0.000300 NO Maximum Displacement 0.028916 0.001800 NO RMS Displacement 0.028897 0.001200 NO Predicted change in Energy=-9.802923D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:16:20 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 -0.012947 0.000000 -0.233193 2 6 0 -0.028511 0.000000 2.113645 3 8 0 0.798866 0.000000 2.946825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.346889 0.000000 3 O 3.282005 1.174199 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(2) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 163.2918494 2.6913197 2.6476815 Leave Link 202 at Mon Jun 2 10:16:20 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 71.8448216510 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:16:20 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= 1116. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:16:21 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 10:16:21 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. of initial guess= 0.7535 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= 1614.72115028666 Leave Link 401 at Mon Jun 2 10:16:22 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 2554784. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467149272 LenX=1467149272 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -259.044027171897 DIIS: error= 2.92D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.044027171897 IErMin= 1 ErrMin= 2.92D-03 ErrMax= 2.92D-03 EMaxC= 1.00D-01 BMatC= 1.19D-03 BMatP= 1.19D-03 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.92D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.104 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 GapD= 0.104 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=9.27D-04 MaxDP=1.38D-02 OVMax= 1.24D-02 Cycle 2 Pass 1 IDiag 1: E= -259.044733888378 Delta-E= -0.000706716481 Rises=F Damp=F DIIS: error= 6.03D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.044733888378 IErMin= 2 ErrMin= 6.03D-04 ErrMax= 6.03D-04 EMaxC= 1.00D-01 BMatC= 5.43D-05 BMatP= 1.19D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.03D-03 Coeff-Com: -0.279D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.277D-01 0.103D+01 Gap= 0.105 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.98D-04 MaxDP=2.99D-03 DE=-7.07D-04 OVMax= 3.25D-03 Cycle 3 Pass 1 IDiag 1: E= -259.044702685644 Delta-E= 0.000031202734 Rises=F Damp=F DIIS: error= 1.36D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -259.044733888378 IErMin= 2 ErrMin= 6.03D-04 ErrMax= 1.36D-03 EMaxC= 1.00D-01 BMatC= 2.49D-04 BMatP= 5.43D-05 IDIUse=3 WtCom= 2.14D-01 WtEn= 7.86D-01 Coeff-Com: -0.620D-01 0.747D+00 0.315D+00 Coeff-En: 0.000D+00 0.741D+00 0.259D+00 Coeff: -0.132D-01 0.742D+00 0.271D+00 Gap= 0.104 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.19D-04 MaxDP=2.05D-03 DE= 3.12D-05 OVMax= 2.38D-03 Cycle 4 Pass 1 IDiag 1: E= -259.044751275558 Delta-E= -0.000048589915 Rises=F Damp=F DIIS: error= 8.25D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.044751275558 IErMin= 4 ErrMin= 8.25D-05 ErrMax= 8.25D-05 EMaxC= 1.00D-01 BMatC= 9.61D-07 BMatP= 5.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-01 0.140D+00 0.644D-01 0.813D+00 Coeff: -0.169D-01 0.140D+00 0.644D-01 0.813D+00 Gap= 0.104 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.65D-05 MaxDP=3.65D-04 DE=-4.86D-05 OVMax= 6.60D-04 Cycle 5 Pass 1 IDiag 1: E= -259.044751668446 Delta-E= -0.000000392887 Rises=F Damp=F DIIS: error= 6.31D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.044751668446 IErMin= 5 ErrMin= 6.31D-05 ErrMax= 6.31D-05 EMaxC= 1.00D-01 BMatC= 4.07D-07 BMatP= 9.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-02-0.147D-01-0.527D-02 0.385D+00 0.636D+00 Coeff: -0.109D-02-0.147D-01-0.527D-02 0.385D+00 0.636D+00 Gap= 0.104 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=1.18D-04 DE=-3.93D-07 OVMax= 2.56D-04 Cycle 6 Pass 1 IDiag 1: E= -259.044751800669 Delta-E= -0.000000132223 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.044751800669 IErMin= 6 ErrMin= 1.08D-05 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 1.66D-08 BMatP= 4.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-02-0.193D-01-0.113D-01-0.145D-01 0.106D+00 0.937D+00 Coeff: 0.162D-02-0.193D-01-0.113D-01-0.145D-01 0.106D+00 0.937D+00 Gap= 0.104 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=5.62D-06 MaxDP=8.81D-05 DE=-1.32D-07 OVMax= 1.54D-04 Cycle 7 Pass 1 IDiag 1: E= -259.044751814416 Delta-E= -0.000000013748 Rises=F Damp=F DIIS: error= 4.43D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.044751814416 IErMin= 7 ErrMin= 4.43D-06 ErrMax= 4.43D-06 EMaxC= 1.00D-01 BMatC= 5.76D-09 BMatP= 1.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.837D-03-0.696D-02-0.492D-02-0.515D-01-0.276D-01 0.457D+00 Coeff-Com: 0.633D+00 Coeff: 0.837D-03-0.696D-02-0.492D-02-0.515D-01-0.276D-01 0.457D+00 Coeff: 0.633D+00 Gap= 0.104 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.02D-06 MaxDP=2.86D-05 DE=-1.37D-08 OVMax= 5.26D-05 Cycle 8 Pass 1 IDiag 1: E= -259.044751817726 Delta-E= -0.000000003310 Rises=F Damp=F DIIS: error= 1.90D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.044751817726 IErMin= 8 ErrMin= 1.90D-06 ErrMax= 1.90D-06 EMaxC= 1.00D-01 BMatC= 8.13D-10 BMatP= 5.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-03 0.288D-02 0.106D-02-0.178D-01-0.368D-01-0.766D-01 Coeff-Com: 0.250D+00 0.877D+00 Coeff: -0.117D-03 0.288D-02 0.106D-02-0.178D-01-0.368D-01-0.766D-01 Coeff: 0.250D+00 0.877D+00 Gap= 0.104 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.35D-06 MaxDP=2.52D-05 DE=-3.31D-09 OVMax= 4.36D-05 Cycle 9 Pass 1 IDiag 1: E= -259.044751818588 Delta-E= -0.000000000862 Rises=F Damp=F DIIS: error= 6.23D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.044751818588 IErMin= 9 ErrMin= 6.23D-07 ErrMax= 6.23D-07 EMaxC= 1.00D-01 BMatC= 5.89D-11 BMatP= 8.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-03 0.769D-03 0.551D-03 0.798D-02 0.894D-02-0.510D-01 Coeff-Com: -0.130D+00-0.726D-01 0.124D+01 Coeff: -0.106D-03 0.769D-03 0.551D-03 0.798D-02 0.894D-02-0.510D-01 Coeff: -0.130D+00-0.726D-01 0.124D+01 Gap= 0.104 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=4.26D-07 MaxDP=6.90D-06 DE=-8.62D-10 OVMax= 7.96D-06 Cycle 10 Pass 1 IDiag 1: E= -259.044751818679 Delta-E= -0.000000000090 Rises=F Damp=F DIIS: error= 2.27D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.044751818679 IErMin=10 ErrMin= 2.27D-07 ErrMax= 2.27D-07 EMaxC= 1.00D-01 BMatC= 3.28D-12 BMatP= 5.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.521D-04-0.528D-03-0.336D-03-0.206D-02-0.112D-02 0.259D-01 Coeff-Com: 0.389D-01-0.238D-01-0.522D+00 0.149D+01 Coeff: 0.521D-04-0.528D-03-0.336D-03-0.206D-02-0.112D-02 0.259D-01 Coeff: 0.389D-01-0.238D-01-0.522D+00 0.149D+01 Gap= 0.104 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=9.61D-08 MaxDP=1.93D-06 DE=-9.05D-11 OVMax= 2.37D-06 Cycle 11 Pass 1 IDiag 1: E= -259.044751818684 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 4.53D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -259.044751818684 IErMin=11 ErrMin= 4.53D-08 ErrMax= 4.53D-08 EMaxC= 1.00D-01 BMatC= 3.03D-13 BMatP= 3.28D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.996D-05 0.115D-03 0.812D-04 0.272D-03-0.283D-03-0.559D-02 Coeff-Com: -0.173D-02 0.566D-02 0.110D+00-0.510D+00 0.140D+01 Coeff: -0.996D-05 0.115D-03 0.812D-04 0.272D-03-0.283D-03-0.559D-02 Coeff: -0.173D-02 0.566D-02 0.110D+00-0.510D+00 0.140D+01 Gap= 0.104 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.54D-08 MaxDP=4.57D-07 DE=-5.68D-12 OVMax= 5.33D-07 Cycle 12 Pass 1 IDiag 1: E= -259.044751818685 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.07D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -259.044751818685 IErMin=12 ErrMin= 1.07D-08 ErrMax= 1.07D-08 EMaxC= 1.00D-01 BMatC= 1.44D-14 BMatP= 3.03D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.386D-05 0.387D-04 0.227D-04 0.151D-03 0.101D-03-0.167D-02 Coeff-Com: -0.385D-02 0.197D-02 0.335D-01-0.753D-01-0.143D+00 0.119D+01 Coeff: -0.386D-05 0.387D-04 0.227D-04 0.151D-03 0.101D-03-0.167D-02 Coeff: -0.385D-02 0.197D-02 0.335D-01-0.753D-01-0.143D+00 0.119D+01 Gap= 0.104 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=7.18D-09 MaxDP=1.01D-07 DE=-5.12D-13 OVMax= 1.54D-07 SCF Done: E(UB+HF-LYP) = -259.044751819 A.U. after 12 cycles Convg = 0.7178D-08 -V/T = 2.5542 S**2 = 0.7534 KE= 1.666690120188D+02 PE=-7.224738793943D+02 EE= 2.249152939057D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 Leave Link 502 at Mon Jun 2 10:16:24 2008, MaxMem= 1468006400 cpu: 6.0 (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= 1116. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:16:25 2008, MaxMem= 1468006400 cpu: 1.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 10:16:25 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Mon Jun 2 10:16:27 2008, MaxMem= 1468006400 cpu: 3.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.26693026D-01 6.79925381D-13-1.22647274D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000645160 0.000000000 0.000464949 2 6 -0.004463918 0.000000000 -0.002463075 3 8 0.003818758 0.000000000 0.001998126 ------------------------------------------------------------------- Cartesian Forces: Max 0.004463918 RMS 0.002241059 Leave Link 716 at Mon Jun 2 10:16:27 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004107957 RMS 0.002910301 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 5 Trust test= 1.34D+00 RLast= 5.36D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.04338 R2 0.00251 1.78675 A1 0.03022 -0.13592 0.09809 Eigenvalues --- 0.02788 0.10271 1.79762 RFO step: Lambda=-5.49774604D-05. Quartic linear search produced a step of 0.53604. Iteration 1 RMS(Cart)= 0.02485838 RMS(Int)= 0.00042378 Iteration 2 RMS(Cart)= 0.00037764 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.43498 -0.00046 0.01957 -0.00608 0.01349 4.44847 R2 2.21891 0.00411 -0.00358 0.00326 -0.00032 2.21860 A1 2.35306 -0.00288 -0.02073 -0.01341 -0.03414 2.31892 Item Value Threshold Converged? Maximum Force 0.004108 0.000450 NO RMS Force 0.002910 0.000300 NO Maximum Displacement 0.026016 0.001800 NO RMS Displacement 0.024975 0.001200 NO Predicted change in Energy=-4.517601D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:16:28 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 -0.006231 0.000000 -0.230653 2 6 0 -0.042279 0.000000 2.123099 3 8 0 0.805917 0.000000 2.934832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.354029 0.000000 3 O 3.268009 1.174030 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(2) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 151.1593983 2.7070588 2.6594320 Leave Link 202 at Mon Jun 2 10:16:28 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 71.8749233571 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:16:28 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1117. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:16:29 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 10:16:29 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7534 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= 1614.70129076579 Leave Link 401 at Mon Jun 2 10:16:30 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 2554784. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467149272 LenX=1467149272 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -259.044295479139 DIIS: error= 2.47D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.044295479139 IErMin= 1 ErrMin= 2.47D-03 ErrMax= 2.47D-03 EMaxC= 1.00D-01 BMatC= 8.51D-04 BMatP= 8.51D-04 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.47D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 GapD= 0.106 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=7.84D-04 MaxDP=1.20D-02 OVMax= 1.03D-02 Cycle 2 Pass 1 IDiag 1: E= -259.044808494563 Delta-E= -0.000513015424 Rises=F Damp=F DIIS: error= 4.87D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.044808494563 IErMin= 2 ErrMin= 4.87D-04 ErrMax= 4.87D-04 EMaxC= 1.00D-01 BMatC= 1.47D-05 BMatP= 8.51D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.87D-03 Coeff-Com: -0.866D-01 0.109D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.861D-01 0.109D+01 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.05D-04 MaxDP=1.14D-03 DE=-5.13D-04 OVMax= 2.10D-03 Cycle 3 Pass 1 IDiag 1: E= -259.044814902818 Delta-E= -0.000006408256 Rises=F Damp=F DIIS: error= 1.29D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -259.044814902818 IErMin= 3 ErrMin= 1.29D-04 ErrMax= 1.29D-04 EMaxC= 1.00D-01 BMatC= 3.34D-06 BMatP= 1.47D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 Coeff-Com: -0.310D-01 0.360D+00 0.671D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.309D-01 0.360D+00 0.671D+00 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.98D-05 MaxDP=8.62D-04 DE=-6.41D-06 OVMax= 1.89D-03 Cycle 4 Pass 1 IDiag 1: E= -259.044815549315 Delta-E= -0.000000646497 Rises=F Damp=F DIIS: error= 1.52D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.044815549315 IErMin= 3 ErrMin= 1.29D-04 ErrMax= 1.52D-04 EMaxC= 1.00D-01 BMatC= 3.31D-06 BMatP= 3.34D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03 Coeff-Com: -0.900D-02 0.933D-01 0.484D+00 0.432D+00 Coeff-En: 0.000D+00 0.000D+00 0.374D+00 0.626D+00 Coeff: -0.899D-02 0.932D-01 0.483D+00 0.432D+00 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.94D-05 MaxDP=2.87D-04 DE=-6.46D-07 OVMax= 3.54D-04 Cycle 5 Pass 1 IDiag 1: E= -259.044816323609 Delta-E= -0.000000774294 Rises=F Damp=F DIIS: error= 4.45D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.044816323609 IErMin= 5 ErrMin= 4.45D-05 ErrMax= 4.45D-05 EMaxC= 1.00D-01 BMatC= 4.26D-07 BMatP= 3.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D-02 0.198D-01 0.268D+00 0.300D+00 0.415D+00 Coeff: -0.255D-02 0.198D-01 0.268D+00 0.300D+00 0.415D+00 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.00D-05 MaxDP=1.03D-04 DE=-7.74D-07 OVMax= 3.50D-04 Cycle 6 Pass 1 IDiag 1: E= -259.044816433564 Delta-E= -0.000000109955 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.044816433564 IErMin= 6 ErrMin= 1.09D-05 ErrMax= 1.09D-05 EMaxC= 1.00D-01 BMatC= 2.18D-08 BMatP= 4.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.949D-03-0.143D-01 0.457D-01 0.600D-01 0.191D+00 0.717D+00 Coeff: 0.949D-03-0.143D-01 0.457D-01 0.600D-01 0.191D+00 0.717D+00 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.61D-06 MaxDP=2.59D-05 DE=-1.10D-07 OVMax= 5.05D-05 Cycle 7 Pass 1 IDiag 1: E= -259.044816440898 Delta-E= -0.000000007334 Rises=F Damp=F DIIS: error= 5.62D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.044816440898 IErMin= 7 ErrMin= 5.62D-06 ErrMax= 5.62D-06 EMaxC= 1.00D-01 BMatC= 3.30D-09 BMatP= 2.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.813D-03-0.975D-02-0.200D-01-0.175D-01 0.258D-01 0.325D+00 Coeff-Com: 0.696D+00 Coeff: 0.813D-03-0.975D-02-0.200D-01-0.175D-01 0.258D-01 0.325D+00 Coeff: 0.696D+00 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.19D-06 MaxDP=1.76D-05 DE=-7.33D-09 OVMax= 2.91D-05 Cycle 8 Pass 1 IDiag 1: E= -259.044816442386 Delta-E= -0.000000001488 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.044816442386 IErMin= 8 ErrMin= 1.26D-06 ErrMax= 1.26D-06 EMaxC= 1.00D-01 BMatC= 2.57D-10 BMatP= 3.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.575D-04 0.113D-02-0.897D-02-0.102D-01-0.177D-01-0.763D-01 Coeff-Com: 0.897D-01 0.102D+01 Coeff: -0.575D-04 0.113D-02-0.897D-02-0.102D-01-0.177D-01-0.763D-01 Coeff: 0.897D-01 0.102D+01 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.31D-07 MaxDP=1.07D-05 DE=-1.49D-09 OVMax= 1.46D-05 Cycle 9 Pass 1 IDiag 1: E= -259.044816442677 Delta-E= -0.000000000290 Rises=F Damp=F DIIS: error= 5.62D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.044816442677 IErMin= 9 ErrMin= 5.62D-07 ErrMax= 5.62D-07 EMaxC= 1.00D-01 BMatC= 3.09D-11 BMatP= 2.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-03 0.127D-02 0.457D-02 0.525D-02 0.480D-02-0.317D-01 Coeff-Com: -0.130D+00-0.240D+00 0.139D+01 Coeff: -0.112D-03 0.127D-02 0.457D-02 0.525D-02 0.480D-02-0.317D-01 Coeff: -0.130D+00-0.240D+00 0.139D+01 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.14D-07 MaxDP=5.14D-06 DE=-2.90D-10 OVMax= 5.88D-06 Cycle 10 Pass 1 IDiag 1: E= -259.044816442729 Delta-E= -0.000000000052 Rises=F Damp=F DIIS: error= 1.56D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.044816442729 IErMin=10 ErrMin= 1.56D-07 ErrMax= 1.56D-07 EMaxC= 1.00D-01 BMatC= 1.73D-12 BMatP= 3.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.380D-04-0.473D-03-0.700D-03-0.872D-03-0.911D-03 0.165D-01 Coeff-Com: 0.301D-01 0.831D-02-0.430D+00 0.138D+01 Coeff: 0.380D-04-0.473D-03-0.700D-03-0.872D-03-0.911D-03 0.165D-01 Coeff: 0.301D-01 0.831D-02-0.430D+00 0.138D+01 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.88D-08 MaxDP=1.26D-06 DE=-5.20D-11 OVMax= 1.56D-06 Cycle 11 Pass 1 IDiag 1: E= -259.044816442731 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 5.23D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -259.044816442731 IErMin=11 ErrMin= 5.23D-08 ErrMax= 5.23D-08 EMaxC= 1.00D-01 BMatC= 1.66D-13 BMatP= 1.73D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.602D-05-0.685D-04-0.181D-03-0.235D-03 0.176D-03 0.835D-03 Coeff-Com: 0.684D-02 0.106D-01-0.665D-01-0.443D-01 0.109D+01 Coeff: 0.602D-05-0.685D-04-0.181D-03-0.235D-03 0.176D-03 0.835D-03 Coeff: 0.684D-02 0.106D-01-0.665D-01-0.443D-01 0.109D+01 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.85D-08 MaxDP=3.00D-07 DE=-2.44D-12 OVMax= 5.64D-07 Cycle 12 Pass 1 IDiag 1: E= -259.044816442731 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.41D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -259.044816442731 IErMin=12 ErrMin= 1.41D-08 ErrMax= 1.41D-08 EMaxC= 1.00D-01 BMatC= 3.16D-14 BMatP= 1.66D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.567D-05 0.694D-04 0.153D-03 0.147D-03-0.171D-03-0.171D-02 Coeff-Com: -0.505D-02-0.544D-02 0.702D-01-0.147D+00-0.242D+00 0.133D+01 Coeff: -0.567D-05 0.694D-04 0.153D-03 0.147D-03-0.171D-03-0.171D-02 Coeff: -0.505D-02-0.544D-02 0.702D-01-0.147D+00-0.242D+00 0.133D+01 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.48D-09 MaxDP=9.55D-08 DE=-3.98D-13 OVMax= 1.38D-07 SCF Done: E(UB+HF-LYP) = -259.044816443 A.U. after 12 cycles Convg = 0.6482D-08 -V/T = 2.5542 S**2 = 0.7534 KE= 1.666725623909D+02 PE=-7.225443332737D+02 EE= 2.249520310830D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 Leave Link 502 at Mon Jun 2 10:16:32 2008, MaxMem= 1468006400 cpu: 6.0 (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= 1117. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:16:33 2008, MaxMem= 1468006400 cpu: 1.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 10:16:33 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 10:16:35 2008, MaxMem= 1468006400 cpu: 3.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.19419470D-01 1.08644177D-12-1.39462428D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000287691 0.000000000 0.000566374 2 6 -0.004299776 0.000000000 -0.003524085 3 8 0.004012085 0.000000000 0.002957711 ------------------------------------------------------------------- Cartesian Forces: Max 0.004299776 RMS 0.002497903 Leave Link 716 at Mon Jun 2 10:16:35 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004938628 RMS 0.002979418 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= 1.43D+00 RLast= 3.67D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.04348 R2 0.00013 1.78444 A1 0.01428 0.00775 0.04940 Eigenvalues --- 0.03185 0.06101 1.78447 RFO step: Lambda=-2.67043702D-05. Quartic linear search produced a step of 0.72662. Iteration 1 RMS(Cart)= 0.02177867 RMS(Int)= 0.00026489 Iteration 2 RMS(Cart)= 0.00023871 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.44847 -0.00056 0.00980 -0.01366 -0.00385 4.44462 R2 2.21860 0.00494 -0.00023 0.00312 0.00289 2.22148 A1 2.31892 -0.00139 -0.02481 -0.00264 -0.02744 2.29147 Item Value Threshold Converged? Maximum Force 0.004939 0.000450 NO RMS Force 0.002979 0.000300 NO Maximum Displacement 0.021861 0.001800 NO RMS Displacement 0.021877 0.001200 NO Predicted change in Energy=-2.725905D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:16:36 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.000261 0.000000 -0.223716 2 6 0 -0.053847 0.000000 2.127664 3 8 0 0.811515 0.000000 2.923330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.351990 0.000000 3 O 3.250058 1.175558 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(2) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 142.3583279 2.7330582 2.6815761 Leave Link 202 at Mon Jun 2 10:16:36 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 17 alpha electrons 16 beta electrons nuclear repulsion energy 72.0049660297 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:16:36 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= 1118. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:16:37 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 10:16:37 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. of initial guess= 0.7534 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= 1614.58472055410 Leave Link 401 at Mon Jun 2 10:16:37 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 2554784. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467149272 LenX=1467149272 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -259.044527156724 DIIS: error= 1.89D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.044527156724 IErMin= 1 ErrMin= 1.89D-03 ErrMax= 1.89D-03 EMaxC= 1.00D-01 BMatC= 5.31D-04 BMatP= 5.31D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.89D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 GapD= 0.107 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=6.28D-04 MaxDP=9.85D-03 OVMax= 7.64D-03 Cycle 2 Pass 1 IDiag 1: E= -259.044843178978 Delta-E= -0.000316022254 Rises=F Damp=F DIIS: error= 3.56D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.044843178978 IErMin= 2 ErrMin= 3.56D-04 ErrMax= 3.56D-04 EMaxC= 1.00D-01 BMatC= 2.34D-05 BMatP= 5.31D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.56D-03 Coeff-Com: -0.400D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.398D-01 0.104D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.36D-04 MaxDP=1.79D-03 DE=-3.16D-04 OVMax= 2.20D-03 Cycle 3 Pass 1 IDiag 1: E= -259.044828377990 Delta-E= 0.000014800989 Rises=F Damp=F DIIS: error= 9.10D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -259.044843178978 IErMin= 2 ErrMin= 3.56D-04 ErrMax= 9.10D-04 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 2.34D-05 IDIUse=3 WtCom= 2.49D-01 WtEn= 7.51D-01 Coeff-Com: -0.652D-01 0.754D+00 0.311D+00 Coeff-En: 0.000D+00 0.744D+00 0.256D+00 Coeff: -0.162D-01 0.747D+00 0.270D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=8.01D-05 MaxDP=1.29D-03 DE= 1.48D-05 OVMax= 1.61D-03 Cycle 4 Pass 1 IDiag 1: E= -259.044850812598 Delta-E= -0.000022434608 Rises=F Damp=F DIIS: error= 5.32D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.044850812598 IErMin= 4 ErrMin= 5.32D-05 ErrMax= 5.32D-05 EMaxC= 1.00D-01 BMatC= 5.83D-07 BMatP= 2.34D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-01 0.174D+00 0.731D-01 0.771D+00 Coeff: -0.182D-01 0.174D+00 0.731D-01 0.771D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.27D-05 MaxDP=3.50D-04 DE=-2.24D-05 OVMax= 1.15D-03 Cycle 5 Pass 1 IDiag 1: E= -259.044850912846 Delta-E= -0.000000100248 Rises=F Damp=F DIIS: error= 5.44D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.044850912846 IErMin= 4 ErrMin= 5.32D-05 ErrMax= 5.44D-05 EMaxC= 1.00D-01 BMatC= 6.15D-07 BMatP= 5.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.312D-02 0.272D-02 0.289D-02 0.508D+00 0.489D+00 Coeff: -0.312D-02 0.272D-02 0.289D-02 0.508D+00 0.489D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=1.39D-04 DE=-1.00D-07 OVMax= 3.57D-04 Cycle 6 Pass 1 IDiag 1: E= -259.044851120710 Delta-E= -0.000000207863 Rises=F Damp=F DIIS: error= 6.43D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.044851120710 IErMin= 6 ErrMin= 6.43D-06 ErrMax= 6.43D-06 EMaxC= 1.00D-01 BMatC= 5.31D-09 BMatP= 5.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-02-0.179D-01-0.753D-02 0.477D-01 0.124D-01 0.964D+00 Coeff: 0.115D-02-0.179D-01-0.753D-02 0.477D-01 0.124D-01 0.964D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.09D-06 MaxDP=2.79D-05 DE=-2.08D-07 OVMax= 4.28D-05 Cycle 7 Pass 1 IDiag 1: E= -259.044851123844 Delta-E= -0.000000003134 Rises=F Damp=F DIIS: error= 2.45D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.044851123844 IErMin= 7 ErrMin= 2.45D-06 ErrMax= 2.45D-06 EMaxC= 1.00D-01 BMatC= 9.60D-10 BMatP= 5.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.697D-03-0.750D-02-0.348D-02-0.117D-01-0.276D-01 0.359D+00 Coeff-Com: 0.690D+00 Coeff: 0.697D-03-0.750D-02-0.348D-02-0.117D-01-0.276D-01 0.359D+00 Coeff: 0.690D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=8.13D-07 MaxDP=7.69D-06 DE=-3.13D-09 OVMax= 2.59D-05 Cycle 8 Pass 1 IDiag 1: E= -259.044851124277 Delta-E= -0.000000000433 Rises=F Damp=F DIIS: error= 8.43D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.044851124277 IErMin= 8 ErrMin= 8.43D-07 ErrMax= 8.43D-07 EMaxC= 1.00D-01 BMatC= 1.45D-10 BMatP= 9.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D-04 0.128D-02 0.622D-03-0.133D-01-0.122D-01-0.795D-01 Coeff-Com: 0.185D+00 0.919D+00 Coeff: -0.286D-04 0.128D-02 0.622D-03-0.133D-01-0.122D-01-0.795D-01 Coeff: 0.185D+00 0.919D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.11D-07 MaxDP=4.33D-06 DE=-4.33D-10 OVMax= 5.53D-06 Cycle 9 Pass 1 IDiag 1: E= -259.044851124383 Delta-E= -0.000000000107 Rises=F Damp=F DIIS: error= 3.99D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.044851124383 IErMin= 9 ErrMin= 3.99D-07 ErrMax= 3.99D-07 EMaxC= 1.00D-01 BMatC= 1.30D-11 BMatP= 1.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-03 0.985D-03 0.532D-03 0.482D-02 0.810D-02-0.379D-01 Coeff-Com: -0.152D+00-0.186D+00 0.136D+01 Coeff: -0.108D-03 0.985D-03 0.532D-03 0.482D-02 0.810D-02-0.379D-01 Coeff: -0.152D+00-0.186D+00 0.136D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.77D-07 MaxDP=3.20D-06 DE=-1.07D-10 OVMax= 3.91D-06 Cycle 10 Pass 1 IDiag 1: E= -259.044851124404 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.044851124404 IErMin=10 ErrMin= 1.34D-07 ErrMax= 1.34D-07 EMaxC= 1.00D-01 BMatC= 1.02D-12 BMatP= 1.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.225D-04-0.279D-03-0.192D-03 0.115D-03-0.116D-02 0.131D-01 Coeff-Com: 0.128D-01-0.300D-01-0.306D+00 0.131D+01 Coeff: 0.225D-04-0.279D-03-0.192D-03 0.115D-03-0.116D-02 0.131D-01 Coeff: 0.128D-01-0.300D-01-0.306D+00 0.131D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.37D-08 MaxDP=1.00D-06 DE=-2.07D-11 OVMax= 1.28D-06 Cycle 11 Pass 1 IDiag 1: E= -259.044851124405 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 4.25D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -259.044851124405 IErMin=11 ErrMin= 4.25D-08 ErrMax= 4.25D-08 EMaxC= 1.00D-01 BMatC= 1.91D-13 BMatP= 1.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-04-0.103D-03-0.347D-04-0.443D-03-0.403D-03 0.388D-02 Coeff-Com: 0.115D-01 0.214D-01-0.137D+00 0.738D-01 0.103D+01 Coeff: 0.104D-04-0.103D-03-0.347D-04-0.443D-03-0.403D-03 0.388D-02 Coeff: 0.115D-01 0.214D-01-0.137D+00 0.738D-01 0.103D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.21D-08 MaxDP=2.39D-07 DE=-1.53D-12 OVMax= 2.92D-07 Cycle 12 Pass 1 IDiag 1: E= -259.044851124406 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.86D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -259.044851124406 IErMin=12 ErrMin= 5.86D-09 ErrMax= 5.86D-09 EMaxC= 1.00D-01 BMatC= 2.45D-15 BMatP= 1.91D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.354D-05 0.375D-04 0.146D-04 0.118D-03 0.130D-03-0.157D-02 Coeff-Com: -0.353D-02-0.515D-02 0.494D-01-0.731D-01-0.289D+00 0.132D+01 Coeff: -0.354D-05 0.375D-04 0.146D-04 0.118D-03 0.130D-03-0.157D-02 Coeff: -0.353D-02-0.515D-02 0.494D-01-0.731D-01-0.289D+00 0.132D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.90D-09 MaxDP=4.38D-08 DE=-2.27D-13 OVMax= 6.08D-08 SCF Done: E(UB+HF-LYP) = -259.044851124 A.U. after 12 cycles Convg = 0.2896D-08 -V/T = 2.5542 S**2 = 0.7534 KE= 1.666692010948D+02 PE=-7.228051700507D+02 EE= 2.250861518017D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 Leave Link 502 at Mon Jun 2 10:16:39 2008, MaxMem= 1468006400 cpu: 5.6 (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= 1118. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:16:40 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 10:16:41 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Mon Jun 2 10:16:43 2008, MaxMem= 1468006400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.15719304D-01 5.51115063D-13-1.63640221D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000004500 0.000000000 0.000429212 2 6 -0.002183634 0.000000000 -0.002302179 3 8 0.002179134 0.000000000 0.001872967 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302179 RMS 0.001434076 Leave Link 716 at Mon Jun 2 10:16:43 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002863787 RMS 0.001674539 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= 1.27D+00 RLast= 2.79D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.03964 R2 0.03641 1.45602 A1 0.00317 0.07245 0.05142 Eigenvalues --- 0.03852 0.04788 1.46068 RFO step: Lambda=-8.49758524D-06. Quartic linear search produced a step of 0.36274. Iteration 1 RMS(Cart)= 0.00843513 RMS(Int)= 0.00001175 Iteration 2 RMS(Cart)= 0.00001033 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 4.44462 -0.00042 -0.00140 -0.01118 -0.01258 4.43204 R2 2.22148 0.00286 0.00105 0.00154 0.00258 2.22407 A1 2.29147 -0.00017 -0.00995 0.00386 -0.00609 2.28538 Item Value Threshold Converged? Maximum Force 0.002864 0.000450 NO RMS Force 0.001675 0.000300 NO Maximum Displacement 0.010140 0.001800 NO RMS Displacement 0.008441 0.001200 NO Predicted change in Energy=-6.937792D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:16:43 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.001489 0.000000 -0.218350 2 6 0 -0.056820 0.000000 2.126260 3 8 0 0.812738 0.000000 2.919369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.345335 0.000000 3 O 3.240896 1.176925 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(2) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 140.4880580 2.7493216 2.6965507 Leave Link 202 at Mon Jun 2 10:16:43 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 72.1226157684 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:16:44 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1117. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:16:44 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 10:16:45 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7534 Leave Link 401 at Mon Jun 2 10:16:45 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 2554784. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467149272 LenX=1467149272 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -259.044841652932 DIIS: error= 3.61D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.044841652932 IErMin= 1 ErrMin= 3.61D-04 ErrMax= 3.61D-04 EMaxC= 1.00D-01 BMatC= 3.01D-05 BMatP= 3.01D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.61D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.71D-04 MaxDP=2.35D-03 OVMax= 3.35D-03 Cycle 2 Pass 1 IDiag 1: E= -259.044857432837 Delta-E= -0.000015779904 Rises=F Damp=F DIIS: error= 2.81D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.044857432837 IErMin= 2 ErrMin= 2.81D-04 ErrMax= 2.81D-04 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 3.01D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.81D-03 Coeff-Com: 0.299D+00 0.701D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.298D+00 0.702D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.71D-05 MaxDP=1.01D-03 DE=-1.58D-05 OVMax= 1.24D-03 Cycle 3 Pass 1 IDiag 1: E= -259.044854910553 Delta-E= 0.000002522284 Rises=F Damp=F DIIS: error= 4.40D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -259.044857432837 IErMin= 2 ErrMin= 2.81D-04 ErrMax= 4.40D-04 EMaxC= 1.00D-01 BMatC= 2.53D-05 BMatP= 1.15D-05 IDIUse=3 WtCom= 3.23D-01 WtEn= 6.77D-01 Coeff-Com: -0.557D-01 0.624D+00 0.432D+00 Coeff-En: 0.000D+00 0.624D+00 0.376D+00 Coeff: -0.180D-01 0.624D+00 0.394D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.82D-05 MaxDP=6.30D-04 DE= 2.52D-06 OVMax= 7.78D-04 Cycle 4 Pass 1 IDiag 1: E= -259.044859968727 Delta-E= -0.000005058174 Rises=F Damp=F DIIS: error= 4.96D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.044859968727 IErMin= 4 ErrMin= 4.96D-05 ErrMax= 4.96D-05 EMaxC= 1.00D-01 BMatC= 3.39D-07 BMatP= 1.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.306D-01 0.325D+00 0.216D+00 0.489D+00 Coeff: -0.306D-01 0.325D+00 0.216D+00 0.489D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=1.66D-04 DE=-5.06D-06 OVMax= 4.70D-04 Cycle 5 Pass 1 IDiag 1: E= -259.044860094593 Delta-E= -0.000000125866 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.044860094593 IErMin= 5 ErrMin= 1.12D-05 ErrMax= 1.12D-05 EMaxC= 1.00D-01 BMatC= 2.53D-08 BMatP= 3.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.344D-02 0.239D-02 0.751D-02 0.194D+00 0.800D+00 Coeff: -0.344D-02 0.239D-02 0.751D-02 0.194D+00 0.800D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.21D-06 MaxDP=2.88D-05 DE=-1.26D-07 OVMax= 6.37D-05 Cycle 6 Pass 1 IDiag 1: E= -259.044860105283 Delta-E= -0.000000010690 Rises=F Damp=F DIIS: error= 2.84D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.044860105283 IErMin= 6 ErrMin= 2.84D-06 ErrMax= 2.84D-06 EMaxC= 1.00D-01 BMatC= 1.97D-09 BMatP= 2.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-02-0.259D-01-0.242D-01 0.254D-04-0.153D+00 0.120D+01 Coeff: 0.300D-02-0.259D-01-0.242D-01 0.254D-04-0.153D+00 0.120D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.82D-06 MaxDP=2.13D-05 DE=-1.07D-08 OVMax= 3.98D-05 Cycle 7 Pass 1 IDiag 1: E= -259.044860106842 Delta-E= -0.000000001559 Rises=F Damp=F DIIS: error= 6.60D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.044860106842 IErMin= 7 ErrMin= 6.60D-07 ErrMax= 6.60D-07 EMaxC= 1.00D-01 BMatC= 9.22D-11 BMatP= 1.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.462D-03-0.176D-02-0.264D-02-0.190D-01-0.107D+00 0.109D+00 Coeff-Com: 0.102D+01 Coeff: 0.462D-03-0.176D-02-0.264D-02-0.190D-01-0.107D+00 0.109D+00 Coeff: 0.102D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.92D-07 MaxDP=5.69D-06 DE=-1.56D-09 OVMax= 1.34D-05 Cycle 8 Pass 1 IDiag 1: E= -259.044860106928 Delta-E= -0.000000000086 Rises=F Damp=F DIIS: error= 5.43D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.044860106928 IErMin= 8 ErrMin= 5.43D-07 ErrMax= 5.43D-07 EMaxC= 1.00D-01 BMatC= 4.42D-11 BMatP= 9.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D-03 0.337D-02 0.312D-02-0.621D-02 0.271D-02-0.148D+00 Coeff-Com: 0.467D+00 0.678D+00 Coeff: -0.287D-03 0.337D-02 0.312D-02-0.621D-02 0.271D-02-0.148D+00 Coeff: 0.467D+00 0.678D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.91D-07 MaxDP=2.34D-06 DE=-8.64D-11 OVMax= 6.89D-06 Cycle 9 Pass 1 IDiag 1: E= -259.044860106952 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 8.42D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.044860106952 IErMin= 9 ErrMin= 8.42D-08 ErrMax= 8.42D-08 EMaxC= 1.00D-01 BMatC= 6.29D-13 BMatP= 4.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.785D-04 0.571D-03 0.586D-03 0.693D-03 0.749D-02-0.241D-01 Coeff-Com: -0.626D-01 0.297D-01 0.105D+01 Coeff: -0.785D-04 0.571D-03 0.586D-03 0.693D-03 0.749D-02-0.241D-01 Coeff: -0.626D-01 0.297D-01 0.105D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.94D-08 MaxDP=6.29D-07 DE=-2.39D-11 OVMax= 9.89D-07 Cycle 10 Pass 1 IDiag 1: E= -259.044860106953 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.74D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.044860106953 IErMin=10 ErrMin= 1.74D-08 ErrMax= 1.74D-08 EMaxC= 1.00D-01 BMatC= 3.28D-14 BMatP= 6.29D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-04-0.135D-03-0.152D-03 0.271D-03-0.356D-03 0.636D-02 Coeff-Com: -0.155D-01-0.362D-01-0.346D-01 0.108D+01 Coeff: 0.136D-04-0.135D-03-0.152D-03 0.271D-03-0.356D-03 0.636D-02 Coeff: -0.155D-01-0.362D-01-0.346D-01 0.108D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.60D-09 MaxDP=9.50D-08 DE=-1.02D-12 OVMax= 1.89D-07 SCF Done: E(UB+HF-LYP) = -259.044860107 A.U. after 10 cycles Convg = 0.7602D-08 -V/T = 2.5543 S**2 = 0.7535 KE= 1.666646151306D+02 PE=-7.230353727713D+02 EE= 2.252032817654D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 Leave Link 502 at Mon Jun 2 10:16:47 2008, MaxMem= 1468006400 cpu: 4.9 (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= 1117. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:16:48 2008, MaxMem= 1468006400 cpu: 1.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 10:16:48 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Mon Jun 2 10:16:50 2008, MaxMem= 1468006400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.16623388D-01-2.62694355D-13-1.76940056D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000059014 0.000000000 0.000225862 2 6 -0.000513867 0.000000000 -0.000794083 3 8 0.000572882 0.000000000 0.000568221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794083 RMS 0.000421662 Leave Link 716 at Mon Jun 2 10:16:50 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000797475 RMS 0.000482868 Search for a local minimum. Step number 8 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 Trust test= 1.29D+00 RLast= 1.42D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.03164 R2 0.08088 1.29614 A1 0.00215 0.04359 0.06196 Eigenvalues --- 0.02648 0.06044 1.30283 RFO step: Lambda=-1.61667526D-06. Quartic linear search produced a step of 0.42716. Iteration 1 RMS(Cart)= 0.00428309 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.43204 -0.00022 -0.00537 -0.00480 -0.01017 4.42187 R2 2.22407 0.00080 0.00110 0.00010 0.00120 2.22527 A1 2.28538 0.00012 -0.00260 0.00402 0.00142 2.28680 Item Value Threshold Converged? Maximum Force 0.000797 0.000450 NO RMS Force 0.000483 0.000300 NO Maximum Displacement 0.005748 0.001800 NO RMS Displacement 0.004283 0.001200 NO Predicted change in Energy=-1.702582D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:16:50 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.001557 0.000000 -0.215308 2 6 0 -0.056540 0.000000 2.123923 3 8 0 0.812390 0.000000 2.918663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.339953 0.000000 3 O 3.237164 1.177561 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(2) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 140.9201126 2.7573178 2.7044020 Leave Link 202 at Mon Jun 2 10:16:51 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 72.1987287063 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:16:51 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= 1117. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:16:51 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 10:16:52 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. of initial guess= 0.7535 Leave Link 401 at Mon Jun 2 10:16:52 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 2554784. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467149272 LenX=1467149272 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -259.044858187914 DIIS: error= 1.37D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.044858187914 IErMin= 1 ErrMin= 1.37D-04 ErrMax= 1.37D-04 EMaxC= 1.00D-01 BMatC= 5.67D-06 BMatP= 5.67D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=8.30D-05 MaxDP=8.01D-04 OVMax= 1.44D-03 Cycle 2 Pass 1 IDiag 1: E= -259.044861259484 Delta-E= -0.000003071570 Rises=F Damp=F DIIS: error= 1.56D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.044861259484 IErMin= 1 ErrMin= 1.37D-04 ErrMax= 1.56D-04 EMaxC= 1.00D-01 BMatC= 3.64D-06 BMatP= 5.67D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03 Coeff-Com: 0.412D+00 0.588D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.412D+00 0.588D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.19D-05 MaxDP=4.67D-04 DE=-3.07D-06 OVMax= 5.78D-04 Cycle 3 Pass 1 IDiag 1: E= -259.044861216990 Delta-E= 0.000000042493 Rises=F Damp=F DIIS: error= 1.83D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -259.044861259484 IErMin= 1 ErrMin= 1.37D-04 ErrMax= 1.83D-04 EMaxC= 1.00D-01 BMatC= 4.26D-06 BMatP= 3.64D-06 IDIUse=3 WtCom= 4.25D-01 WtEn= 5.75D-01 Coeff-Com: -0.411D-01 0.534D+00 0.507D+00 Coeff-En: 0.000D+00 0.509D+00 0.491D+00 Coeff: -0.175D-01 0.520D+00 0.498D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.89D-05 MaxDP=3.02D-04 DE= 4.25D-08 OVMax= 3.75D-04 Cycle 4 Pass 1 IDiag 1: E= -259.044862056260 Delta-E= -0.000000839270 Rises=F Damp=F DIIS: error= 2.96D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.044862056260 IErMin= 4 ErrMin= 2.96D-05 ErrMax= 2.96D-05 EMaxC= 1.00D-01 BMatC= 2.02D-07 BMatP= 3.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.296D-01 0.271D+00 0.311D+00 0.448D+00 Coeff: -0.296D-01 0.271D+00 0.311D+00 0.448D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.49D-06 MaxDP=9.66D-05 DE=-8.39D-07 OVMax= 2.56D-04 Cycle 5 Pass 1 IDiag 1: E= -259.044862113977 Delta-E= -0.000000057716 Rises=F Damp=F DIIS: error= 6.01D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.044862113977 IErMin= 5 ErrMin= 6.01D-06 ErrMax= 6.01D-06 EMaxC= 1.00D-01 BMatC= 6.84D-09 BMatP= 2.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.316D-02-0.224D-01 0.778D-02 0.138D+00 0.880D+00 Coeff: -0.316D-02-0.224D-01 0.778D-02 0.138D+00 0.880D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.44D-06 MaxDP=3.23D-05 DE=-5.77D-08 OVMax= 7.14D-05 Cycle 6 Pass 1 IDiag 1: E= -259.044862118552 Delta-E= -0.000000004575 Rises=F Damp=F DIIS: error= 1.98D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.044862118552 IErMin= 6 ErrMin= 1.98D-06 ErrMax= 1.98D-06 EMaxC= 1.00D-01 BMatC= 6.84D-10 BMatP= 6.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.347D-02-0.305D-01-0.384D-01-0.108D-01-0.279D-01 0.110D+01 Coeff: 0.347D-02-0.305D-01-0.384D-01-0.108D-01-0.279D-01 0.110D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=2.08D-05 DE=-4.57D-09 OVMax= 3.82D-05 Cycle 7 Pass 1 IDiag 1: E= -259.044862119257 Delta-E= -0.000000000706 Rises=F Damp=F DIIS: error= 6.63D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.044862119257 IErMin= 7 ErrMin= 6.63D-07 ErrMax= 6.63D-07 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 6.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-02-0.569D-02-0.127D-01-0.155D-01-0.141D+00 0.391D+00 Coeff-Com: 0.783D+00 Coeff: 0.132D-02-0.569D-02-0.127D-01-0.155D-01-0.141D+00 0.391D+00 Coeff: 0.783D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.51D-07 MaxDP=4.66D-06 DE=-7.06D-10 OVMax= 9.83D-06 Cycle 8 Pass 1 IDiag 1: E= -259.044862119332 Delta-E= -0.000000000075 Rises=F Damp=F DIIS: error= 2.70D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.044862119332 IErMin= 8 ErrMin= 2.70D-07 ErrMax= 2.70D-07 EMaxC= 1.00D-01 BMatC= 1.40D-11 BMatP= 1.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.297D-03 0.412D-02 0.403D-02-0.277D-02-0.194D-01-0.102D+00 Coeff-Com: 0.253D+00 0.863D+00 Coeff: -0.297D-03 0.412D-02 0.403D-02-0.277D-02-0.194D-01-0.102D+00 Coeff: 0.253D+00 0.863D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=2.22D-06 DE=-7.49D-11 OVMax= 4.46D-06 Cycle 9 Pass 1 IDiag 1: E= -259.044862119343 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 7.00D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.044862119343 IErMin= 9 ErrMin= 7.00D-08 ErrMax= 7.00D-08 EMaxC= 1.00D-01 BMatC= 6.16D-13 BMatP= 1.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-03 0.326D-03 0.945D-03 0.740D-03 0.133D-01-0.288D-01 Coeff-Com: -0.734D-01-0.689D-01 0.116D+01 Coeff: -0.102D-03 0.326D-03 0.945D-03 0.740D-03 0.133D-01-0.288D-01 Coeff: -0.734D-01-0.689D-01 0.116D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.75D-08 MaxDP=4.79D-07 DE=-1.13D-11 OVMax= 6.54D-07 Cycle 10 Pass 1 IDiag 1: E= -259.044862119344 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.32D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.044862119344 IErMin=10 ErrMin= 3.32D-08 ErrMax= 3.32D-08 EMaxC= 1.00D-01 BMatC= 8.48D-14 BMatP= 6.16D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.380D-04-0.342D-03-0.482D-03 0.412D-03-0.143D-02 0.129D-01 Coeff-Com: -0.106D-01-0.523D-01-0.178D+00 0.123D+01 Coeff: 0.380D-04-0.342D-03-0.482D-03 0.412D-03-0.143D-02 0.129D-01 Coeff: -0.106D-01-0.523D-01-0.178D+00 0.123D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=1.96D-07 DE=-6.82D-13 OVMax= 2.37D-07 Cycle 11 Pass 1 IDiag 1: E= -259.044862119344 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.43D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -259.044862119344 IErMin=11 ErrMin= 8.43D-09 ErrMax= 8.43D-09 EMaxC= 1.00D-01 BMatC= 9.03D-15 BMatP= 8.48D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.394D-05 0.240D-04-0.218D-04-0.262D-03-0.102D-02 0.593D-03 Coeff-Com: 0.139D-01 0.147D-01-0.917D-01-0.269D+00 0.133D+01 Coeff: 0.394D-05 0.240D-04-0.218D-04-0.262D-03-0.102D-02 0.593D-03 Coeff: 0.139D-01 0.147D-01-0.917D-01-0.269D+00 0.133D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.16D-09 MaxDP=7.42D-08 DE= 1.14D-13 OVMax= 9.15D-08 SCF Done: E(UB+HF-LYP) = -259.044862119 A.U. after 11 cycles Convg = 0.4160D-08 -V/T = 2.5543 S**2 = 0.7535 KE= 1.666620827857D+02 PE=-7.231830422403D+02 EE= 2.252773686289D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 Leave Link 502 at Mon Jun 2 10:16:54 2008, MaxMem= 1468006400 cpu: 5.6 (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= 1117. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:16:55 2008, MaxMem= 1468006400 cpu: 1.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 10:16:55 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Mon Jun 2 10:16:57 2008, MaxMem= 1468006400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.18269476D-01 5.30497026D-12-1.81979165D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000045795 0.000000000 0.000073283 2 6 0.000170317 0.000000000 0.000018748 3 8 -0.000124522 0.000000000 -0.000092031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170317 RMS 0.000082194 Leave Link 716 at Mon Jun 2 10:16:57 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000162536 RMS 0.000111625 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= 1.18D+00 RLast= 1.03D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.02577 R2 0.08256 1.46428 A1 0.00709 0.02792 0.05538 Eigenvalues --- 0.02018 0.05568 1.46957 RFO step: Lambda=-2.25840385D-07. Quartic linear search produced a step of 0.22555. Iteration 1 RMS(Cart)= 0.00166902 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000117 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 4.42187 -0.00007 -0.00229 -0.00105 -0.00334 4.41853 R2 2.22527 -0.00016 0.00027 -0.00023 0.00004 2.22531 A1 2.28680 0.00008 0.00032 0.00149 0.00181 2.28861 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.001887 0.001800 NO RMS Displacement 0.001669 0.001200 NO Predicted change in Energy=-1.846738D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:16:58 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 0.001299 0.000000 -0.214563 2 6 0 -0.055853 0.000000 2.122924 3 8 0 0.811961 0.000000 2.918916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.338185 0.000000 3 O 3.236644 1.177584 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(2) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 141.4912489 2.7589244 2.7061573 Leave Link 202 at Mon Jun 2 10:16:58 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 72.2217921049 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:16:58 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= 1117. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:16:59 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 10:16:59 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. of initial guess= 0.7535 Leave Link 401 at Mon Jun 2 10:17:00 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 2554784. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467149272 LenX=1467149272 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -259.044860524248 DIIS: error= 1.32D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.044860524248 IErMin= 1 ErrMin= 1.32D-04 ErrMax= 1.32D-04 EMaxC= 1.00D-01 BMatC= 2.83D-06 BMatP= 2.83D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.76D-05 MaxDP=6.73D-04 OVMax= 6.55D-04 Cycle 2 Pass 1 IDiag 1: E= -259.044862276181 Delta-E= -0.000001751933 Rises=F Damp=F DIIS: error= 2.90D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.044862276181 IErMin= 2 ErrMin= 2.90D-05 ErrMax= 2.90D-05 EMaxC= 1.00D-01 BMatC= 1.85D-07 BMatP= 2.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-02 0.999D+00 Coeff: 0.112D-02 0.999D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=1.77D-04 DE=-1.75D-06 OVMax= 1.83D-04 Cycle 3 Pass 1 IDiag 1: E= -259.044862172468 Delta-E= 0.000000103713 Rises=F Damp=F DIIS: error= 7.68D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -259.044862276181 IErMin= 2 ErrMin= 2.90D-05 ErrMax= 7.68D-05 EMaxC= 1.00D-01 BMatC= 7.79D-07 BMatP= 1.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.603D-01 0.729D+00 0.332D+00 Coeff: -0.603D-01 0.729D+00 0.332D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.63D-06 MaxDP=1.21D-04 DE= 1.04D-07 OVMax= 1.54D-04 Cycle 4 Pass 1 IDiag 1: E= -259.044862333193 Delta-E= -0.000000160725 Rises=F Damp=F DIIS: error= 9.88D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.044862333193 IErMin= 4 ErrMin= 9.88D-06 ErrMax= 9.88D-06 EMaxC= 1.00D-01 BMatC= 2.34D-08 BMatP= 1.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.293D-01 0.306D+00 0.191D+00 0.532D+00 Coeff: -0.293D-01 0.306D+00 0.191D+00 0.532D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.65D-06 MaxDP=3.23D-05 DE=-1.61D-07 OVMax= 8.66D-05 Cycle 5 Pass 1 IDiag 1: E= -259.044862338203 Delta-E= -0.000000005010 Rises=F Damp=F DIIS: error= 4.76D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.044862338203 IErMin= 5 ErrMin= 4.76D-06 ErrMax= 4.76D-06 EMaxC= 1.00D-01 BMatC= 3.52D-09 BMatP= 2.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.239D-02 0.120D-01 0.374D-01 0.315D+00 0.638D+00 Coeff: -0.239D-02 0.120D-01 0.374D-01 0.315D+00 0.638D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=9.97D-06 DE=-5.01D-09 OVMax= 2.45D-05 Cycle 6 Pass 1 IDiag 1: E= -259.044862339466 Delta-E= -0.000000001262 Rises=F Damp=F DIIS: error= 6.58D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.044862339466 IErMin= 6 ErrMin= 6.58D-07 ErrMax= 6.58D-07 EMaxC= 1.00D-01 BMatC= 5.03D-11 BMatP= 3.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D-02-0.281D-01-0.180D-01-0.313D-01-0.713D-02 0.108D+01 Coeff: 0.237D-02-0.281D-01-0.180D-01-0.313D-01-0.713D-02 0.108D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.22D-07 MaxDP=6.00D-06 DE=-1.26D-09 OVMax= 1.07D-05 Cycle 7 Pass 1 IDiag 1: E= -259.044862339545 Delta-E= -0.000000000080 Rises=F Damp=F DIIS: error= 1.99D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.044862339545 IErMin= 7 ErrMin= 1.99D-07 ErrMax= 1.99D-07 EMaxC= 1.00D-01 BMatC= 6.53D-12 BMatP= 5.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-03 0.279D-03-0.264D-02-0.243D-01-0.713D-01-0.398D-02 Coeff-Com: 0.110D+01 Coeff: 0.120D-03 0.279D-03-0.264D-02-0.243D-01-0.713D-01-0.398D-02 Coeff: 0.110D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.34D-07 MaxDP=1.99D-06 DE=-7.96D-11 OVMax= 3.88D-06 Cycle 8 Pass 1 IDiag 1: E= -259.044862339555 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 8.08D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.044862339555 IErMin= 8 ErrMin= 8.08D-08 ErrMax= 8.08D-08 EMaxC= 1.00D-01 BMatC= 1.07D-12 BMatP= 6.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-03 0.267D-02 0.719D-03-0.397D-02-0.206D-01-0.883D-01 Coeff-Com: 0.300D+00 0.810D+00 Coeff: -0.199D-03 0.267D-02 0.719D-03-0.397D-02-0.206D-01-0.883D-01 Coeff: 0.300D+00 0.810D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.50D-08 MaxDP=8.44D-07 DE=-9.44D-12 OVMax= 1.48D-06 Cycle 9 Pass 1 IDiag 1: E= -259.044862339556 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.47D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.044862339556 IErMin= 9 ErrMin= 3.47D-08 ErrMax= 3.47D-08 EMaxC= 1.00D-01 BMatC= 3.27D-13 BMatP= 1.07D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-03 0.107D-02 0.111D-02 0.533D-02 0.112D-01-0.326D-01 Coeff-Com: -0.199D+00 0.304D+00 0.909D+00 Coeff: -0.107D-03 0.107D-02 0.111D-02 0.533D-02 0.112D-01-0.326D-01 Coeff: -0.199D+00 0.304D+00 0.909D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.88D-08 MaxDP=2.60D-07 DE=-9.09D-13 OVMax= 3.47D-07 Cycle 10 Pass 1 IDiag 1: E= -259.044862339556 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.19D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.044862339556 IErMin=10 ErrMin= 1.19D-08 ErrMax= 1.19D-08 EMaxC= 1.00D-01 BMatC= 1.40D-14 BMatP= 3.27D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.583D-04-0.682D-03-0.488D-03-0.154D-02-0.133D-02 0.201D-01 Coeff-Com: 0.447D-01-0.194D+00-0.288D+00 0.142D+01 Coeff: 0.583D-04-0.682D-03-0.488D-03-0.154D-02-0.133D-02 0.201D-01 Coeff: 0.447D-01-0.194D+00-0.288D+00 0.142D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.67D-09 MaxDP=1.04D-07 DE=-1.14D-13 OVMax= 1.31D-07 SCF Done: E(UB+HF-LYP) = -259.044862340 A.U. after 10 cycles Convg = 0.5669D-08 -V/T = 2.5543 S**2 = 0.7535 KE= 1.666618040835D+02 PE=-7.232276267506D+02 EE= 2.252991682226D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 Leave Link 502 at Mon Jun 2 10:17:01 2008, MaxMem= 1468006400 cpu: 5.0 (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= 1117. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:17:02 2008, MaxMem= 1468006400 cpu: 1.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 10:17:03 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 10:17:04 2008, MaxMem= 1468006400 cpu: 3.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.18933612D-01 1.17529345D-12-1.81986330D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000028384 0.000000000 0.000022493 2 6 0.000141332 0.000000000 0.000100604 3 8 -0.000112948 0.000000000 -0.000123097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141332 RMS 0.000081184 Leave Link 716 at Mon Jun 2 10:17:05 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000174776 RMS 0.000101634 Search for a local minimum. Step number 10 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 Trust test= 1.19D+00 RLast= 3.80D-03 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.02123 R2 0.05154 1.44938 A1 0.00972 0.06762 0.05434 Eigenvalues --- 0.01778 0.05263 1.45453 RFO step: Lambda=-2.18091540D-08. Quartic linear search produced a step of 0.24342. Iteration 1 RMS(Cart)= 0.00042503 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41853 -0.00002 -0.00081 -0.00001 -0.00083 4.41770 R2 2.22531 -0.00017 0.00001 -0.00012 -0.00011 2.22520 A1 2.28861 0.00001 0.00044 0.00001 0.00045 2.28906 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.000437 0.001800 YES RMS Displacement 0.000425 0.001200 YES Predicted change in Energy=-1.972822D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3382 -DE/DX = 0.0 ! ! R2 R(2,3) 1.1776 -DE/DX = -0.0002 ! ! A1 A(1,2,3) 131.1276 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 1 0.075 Angstoms. Leave Link 103 at Mon Jun 2 10:17:05 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 0.001299 0.000000 -0.214563 2 6 0 -0.055853 0.000000 2.122924 3 8 0 0.811961 0.000000 2.918916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.338185 0.000000 3 O 3.236644 1.177584 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(2) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 141.4912489 2.7589244 2.7061573 Leave Link 202 at Mon Jun 2 10:17:05 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.25906 -10.34473 -3.62353 -2.26459 -2.26139 Alpha occ. eigenvalues -- -2.26055 -1.17576 -0.57558 -0.48261 -0.47100 Alpha occ. eigenvalues -- -0.43011 -0.35322 -0.35277 -0.34938 -0.34938 Alpha occ. eigenvalues -- -0.33224 -0.18122 Alpha virt. eigenvalues -- -0.07436 -0.07434 -0.01785 -0.00583 0.02259 Alpha virt. eigenvalues -- 0.08826 0.09172 0.11979 0.16237 0.26873 Alpha virt. eigenvalues -- 0.31016 0.48521 0.55228 0.55230 0.57119 Alpha virt. eigenvalues -- 0.59151 0.61665 0.67407 0.70236 0.72486 Alpha virt. eigenvalues -- 0.77531 1.33713 1.68454 Beta occ. eigenvalues -- -19.25656 -10.34176 -3.62229 -2.26408 -2.26052 Beta occ. eigenvalues -- -2.25977 -1.17080 -0.56940 -0.47018 -0.46837 Beta occ. eigenvalues -- -0.41899 -0.34927 -0.34853 -0.34546 -0.34541 Beta occ. eigenvalues -- -0.32530 Beta virt. eigenvalues -- -0.11741 -0.06861 -0.05190 -0.00677 0.00278 Beta virt. eigenvalues -- 0.02642 0.09709 0.10235 0.13120 0.16835 Beta virt. eigenvalues -- 0.27636 0.31213 0.49381 0.56551 0.56557 Beta virt. eigenvalues -- 0.57848 0.60233 0.62185 0.68120 0.70953 Beta virt. eigenvalues -- 0.72791 0.78578 1.34286 1.68757 Alpha Molecular Orbital Coefficients 12 13 14 15 16 O O O O O EIGENVALUES -- -0.35322 -0.35277 -0.34938 -0.34938 -0.33224 1 1 Ag 1S 0.00000 0.00246 0.00000 -0.00012 -0.00159 2 2S 0.00000 0.00241 0.00000 -0.00192 -0.12058 3 3S 0.00000 -0.00080 0.00000 0.00000 -0.05986 4 4PX 0.00000 0.00018 0.00000 0.00014 -0.00430 5 4PY -0.00059 0.00000 0.00028 0.00000 0.00000 6 4PZ 0.00000 0.00034 0.00000 0.00048 0.03120 7 5PX 0.00000 -0.00390 0.00000 0.00270 0.00909 8 5PY 0.00131 0.00000 0.00156 0.00000 0.00000 9 5PZ 0.00000 0.00798 0.00000 -0.00161 -0.06311 10 6PX 0.00000 -0.00552 0.00000 0.00120 0.00030 11 6PY -0.00652 0.00000 0.00118 0.00000 0.00000 12 6PZ 0.00000 -0.00385 0.00000 0.00037 -0.01735 13 7D 0 0.00000 0.18134 0.00000 -0.03617 0.76145 14 7D+1 0.00000 0.82064 0.00000 -0.18115 -0.18119 15 7D-1 0.84423 0.00000 -0.16271 0.00000 0.00000 16 7D+2 0.00000 0.18634 0.00000 0.84864 -0.00335 17 7D-2 0.16425 0.00000 0.85319 0.00000 0.00000 18 8D 0 0.00000 0.05576 0.00000 -0.01066 0.21468 19 8D+1 0.00000 0.23399 0.00000 -0.05064 -0.05045 20 8D-1 0.24357 0.00000 -0.04600 0.00000 0.00000 21 8D+2 0.00000 0.05364 0.00000 0.24281 -0.00077 22 8D-2 0.04736 0.00000 0.24417 0.00000 0.00000 23 2 C 1S 0.00000 0.00182 0.00000 -0.00049 0.06362 24 2S 0.00000 -0.00802 0.00000 0.00261 -0.13870 25 3S 0.00000 0.00927 0.00000 -0.00564 -0.22607 26 4PX 0.00000 -0.00177 0.00000 -0.00389 0.17593 27 4PY 0.00368 0.00000 -0.00523 0.00000 0.00000 28 4PZ 0.00000 0.00184 0.00000 0.00218 0.11129 29 5PX 0.00000 0.02835 0.00000 -0.01066 0.02131 30 5PY 0.02370 0.00000 -0.00795 0.00000 0.00000 31 5PZ 0.00000 0.01304 0.00000 -0.00103 -0.00587 32 3 O 1S 0.00000 0.00140 0.00000 -0.00020 -0.00782 33 2S 0.00000 -0.00224 0.00000 -0.00074 0.02591 34 3S 0.00000 -0.01961 0.00000 0.00791 0.02083 35 4PX 0.00000 -0.05120 0.00000 0.00862 -0.15103 36 4PY -0.09300 0.00000 0.01547 0.00000 0.00000 37 4PZ 0.00000 0.08776 0.00000 -0.01820 -0.03684 38 5PX 0.00000 -0.02496 0.00000 0.00609 -0.05084 39 5PY -0.04985 0.00000 0.01187 0.00000 0.00000 40 5PZ 0.00000 0.03691 0.00000 -0.01065 0.00577 17 18 19 20 21 O V V V V EIGENVALUES -- -0.18122 -0.07436 -0.07434 -0.01785 -0.00583 1 1 Ag 1S 0.04383 0.00000 0.00108 -0.00528 0.00000 2 2S 0.59524 0.00000 0.12235 -0.02115 0.00000 3 3S 0.33122 0.00000 0.34731 0.11201 0.00000 4 4PX -0.01429 0.00000 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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 0.00168 33 2S 0.00000 0.00000 -0.00025 0.00111 -0.02181 34 3S 0.00001 0.00000 0.00269 -0.05316 -0.06695 35 4PX 0.00000 0.00000 -0.00262 0.04028 -0.00946 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00000 -0.00227 0.03345 -0.00044 38 5PX 0.00001 0.00000 -0.00108 0.01005 -0.01567 39 5PY 0.00000 0.00003 0.00000 0.00000 0.00000 40 5PZ 0.00003 0.00000 -0.00091 0.00916 0.00186 26 27 28 29 30 26 4PX 0.53543 27 4PY 0.00000 0.30779 28 4PZ 0.00000 0.00000 0.48526 29 5PX 0.02649 0.00000 0.00000 0.02614 30 5PY 0.00000 0.02840 0.00000 0.00000 0.01023 31 5PZ 0.00000 0.00000 0.01085 0.00000 0.00000 32 3 O 1S -0.00272 0.00000 -0.00230 0.00010 0.00000 33 2S 0.03460 0.00000 0.02917 0.00066 0.00000 34 3S 0.00654 0.00000 0.00343 0.01004 0.00000 35 4PX 0.01185 0.00000 0.11694 0.00380 0.00000 36 4PY 0.00000 0.07815 0.00000 0.00000 0.01434 37 4PZ 0.11872 0.00000 0.00178 -0.00075 0.00000 38 5PX 0.00045 0.00000 0.03402 0.00129 0.00000 39 5PY 0.00000 0.07369 0.00000 0.00000 0.01870 40 5PZ 0.03302 0.00000 0.00476 -0.00060 0.00000 31 32 33 34 35 31 5PZ 0.03178 32 3 O 1S 0.00011 2.11870 33 2S -0.00012 -0.07123 0.60995 34 3S 0.00864 -0.04479 0.41238 0.52179 35 4PX -0.00309 0.00000 0.00000 0.00000 0.86597 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00871 0.00000 0.00000 0.00000 0.00000 38 5PX -0.00209 0.00000 0.00000 0.00000 0.13477 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.00637 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.80793 37 4PZ 0.00000 0.86364 38 5PX 0.00000 0.00000 0.10111 39 5PY 0.16237 0.00000 0.00000 0.12788 40 5PZ 0.00000 0.13482 0.00000 0.00000 0.09905 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 Ag 1S 1.99104 0.99552 0.99552 0.00000 2 2S 0.62679 0.55039 0.07640 0.47398 3 3S 0.26974 0.25020 0.01953 0.23067 4 4PX 1.99782 0.99880 0.99902 -0.00022 5 4PY 1.99779 0.99878 0.99901 -0.00023 6 4PZ 1.99839 0.99905 0.99934 -0.00029 7 5PX 0.01146 0.00766 0.00379 0.00387 8 5PY 0.00358 0.00192 0.00166 0.00026 9 5PZ 0.11663 0.07222 0.04442 0.02780 10 6PX 0.00140 0.00079 0.00061 0.00017 11 6PY 0.00127 0.00062 0.00066 -0.00004 12 6PZ 0.01572 0.01244 0.00329 0.00915 13 7D 0 1.66381 0.82688 0.83692 -0.01004 14 7D+1 1.68937 0.84252 0.84685 -0.00433 15 7D-1 1.67741 0.83545 0.84196 -0.00651 16 7D+2 1.69950 0.84653 0.85296 -0.00643 17 7D-2 1.69945 0.84650 0.85295 -0.00645 18 8D 0 0.29296 0.14994 0.14303 0.00691 19 8D+1 0.30123 0.15369 0.14753 0.00616 20 8D-1 0.30410 0.15536 0.14874 0.00662 21 8D+2 0.30042 0.15344 0.14698 0.00646 22 8D-2 0.30047 0.15347 0.14701 0.00646 23 2 C 1S 1.99848 0.99926 0.99922 0.00004 24 2S 0.90203 0.46279 0.43924 0.02354 25 3S 0.80067 0.40560 0.39506 0.01054 26 4PX 0.76961 0.43379 0.33582 0.09797 27 4PY 0.49165 0.24790 0.24375 0.00415 28 4PZ 0.73058 0.35970 0.37088 -0.01118 29 5PX 0.07630 0.04897 0.02734 0.02163 30 5PY 0.07891 0.03946 0.03945 0.00001 31 5PZ 0.10165 0.07273 0.02892 0.04381 32 3 O 1S 1.99922 0.99961 0.99961 -0.00001 33 2S 0.99532 0.49893 0.49639 0.00255 34 3S 0.80907 0.40387 0.40520 -0.00132 35 4PX 1.15736 0.60586 0.55149 0.05437 36 4PY 1.06299 0.53054 0.53245 -0.00191 37 4PZ 1.15056 0.58371 0.56685 0.01686 38 5PX 0.26433 0.12880 0.13553 -0.00673 39 5PY 0.38237 0.19000 0.19237 -0.00236 40 5PZ 0.26855 0.13631 0.13225 0.00406 Condensed to atoms (all electrons): 1 2 3 1 Ag 18.808841 0.168021 -0.016504 2 C 0.168021 5.248201 0.533645 3 O -0.016504 0.533645 7.572636 Mulliken atomic charges: 1 1 Ag 0.039643 2 C 0.050134 3 O -0.089777 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.039643 2 C 0.050134 3 O -0.089777 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Ag 0.766903 -0.017362 -0.005571 2 C -0.017362 0.273931 -0.066049 3 O -0.005571 -0.066049 0.137127 Mulliken atomic spin densities: 1 1 Ag 0.743971 2 C 0.190521 3 O 0.065508 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 434.4430 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5565 Y= 0.0000 Z= -0.4626 Tot= 0.7236 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.2269 YY= -30.5202 ZZ= -34.6969 XY= 0.0000 XZ= -1.3605 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2544 YY= 1.9611 ZZ= -2.2156 XY= 0.0000 XZ= -1.3605 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.2160 YYY= 0.0000 ZZZ= -77.4444 XYY= -4.1076 XXY= 0.0000 XXZ= -25.0980 XZZ= -10.8345 YZZ= 0.0000 YYZ= -20.4746 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -60.4913 YYYY= -38.0435 ZZZZ= -508.3826 XXXY= 0.0000 XXXZ= -35.6429 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -57.3480 ZZZY= 0.0000 XXYY= -16.2551 XXZZ= -96.7070 YYZZ= -80.2753 XXYZ= 0.0000 YYXZ= -10.9463 ZZXY= 0.0000 N-N= 7.222179210493D+01 E-N=-7.232276269742D+02 KE= 1.666618040835D+02 Orbital energies and kinetic energies (alpha): 1 2 12 O -0.35322 3.33379 13 O -0.35277 3.34427 14 O -0.34938 3.35968 15 O -0.34938 3.35982 16 O -0.33224 3.03787 17 O -0.18122 0.78342 18 V -0.07436 1.57040 19 V -0.07434 1.48121 20 V -0.01785 0.26071 21 V -0.00583 0.53276 22 V 0.02259 0.32572 Orbital energies and kinetic energies (beta): 1 2 12 O -0.34927 3.36192 13 O -0.34853 3.37301 14 O -0.34546 3.38744 15 O -0.34541 3.38753 16 O -0.32530 3.01570 17 V -0.11741 0.73911 18 V -0.06861 1.60357 19 V -0.05190 1.44856 20 V -0.00677 0.28639 21 V 0.00278 0.45517 22 V 0.02642 0.29473 Total kinetic energy from orbitals= 1.666618040835D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00018 -0.03217 -0.01148 -0.01073 2 C(13) 0.13985 157.21425 56.09795 52.44103 3 O(17) 0.02334 -14.14595 -5.04762 -4.71858 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.007756 0.010951 -0.018707 2 Atom 0.193405 -0.078386 -0.115020 3 Atom 0.292012 -0.227304 -0.064708 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.023205 0.000000 2 Atom 0.000000 -0.067697 0.000000 3 Atom 0.000000 -0.285186 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0322 0.698 0.249 0.233 -0.5023 0.0000 0.8647 1 Ag(107 Bbb 0.0110 -0.238 -0.085 -0.079 0.0000 1.0000 0.0000 Bcc 0.0212 -0.461 -0.164 -0.154 0.8647 0.0000 0.5023 Baa -0.1292 -17.341 -6.188 -5.784 0.2054 0.0000 0.9787 2 C(13) Bbb -0.0784 -10.519 -3.753 -3.509 0.0000 1.0000 0.0000 Bcc 0.2076 27.859 9.941 9.293 0.9787 0.0000 -0.2054 Baa -0.2273 16.448 5.869 5.486 0.0000 1.0000 0.0000 3 O(17) Bbb -0.2227 16.116 5.750 5.376 0.4846 0.0000 0.8747 Bcc 0.4500 -32.563 -11.619 -10.862 0.8747 0.0000 -0.4846 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:17:06 2008, MaxMem= 1468006400 cpu: 2.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l9999.exe) Final structure in terms of initial Z-matrix: Ag C,1,R1 O,2,R2,1,A1 Variables: R1=2.33818543 R2=1.17758393 A1=131.12764756 1\1\GINC-CO-COMPUTE2\FOpt\UB3LYP\LANL2DZ\C1Ag1O1(2)\ZNAMESKI\02-Jun-20 08\0\\#P B3LYP/LANL2DZ Opt nosymm Pop(Regular) Freq=Raman\\Ag1CORam\\0 ,2\Ag,0.0012987575,0.,-0.2145625095\C,-0.0558525244,0.,2.1229243509\O, 0.8119611476,0.,2.9189164065\\Version=IA64L-G03RevE.01\HF=-259.0448623 \S2=0.753491\S2-1=0.\S2A=0.750004\RMSD=5.669e-09\RMSF=8.118e-05\Therma l=0.\Dipole=-0.2189336,0.,-0.1819863\PG=CS [SG(C1Ag1O1)]\\@ MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD HIS ELECTRICAL DISCOVERIES WERE, REPLIED "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE ABLE TO TAX THEM." Leave Link 9999 at Mon Jun 2 10:17:07 2008, MaxMem= 1468006400 cpu: 0.1 Job cpu time: 0 days 0 hours 1 minutes 0.8 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon Jun 2 10:17:07 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 UB3LYP/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=2,69=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=2,16=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 10:17:07 2008, MaxMem= 1468006400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) -------- Ag1CORam -------- Redundant internal coordinates taken from checkpoint file: Ag1CORam.chk Charge = 0 Multiplicity = 2 Ag,0,0.0012987575,0.,-0.2145625095 C,0,-0.0558525244,0.,2.1229243509 O,0,0.8119611476,0.,2.9189164065 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 10:17:07 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) 2.3382 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.1776 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 131.1276 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 10:17:08 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Leave Link 106 at Mon Jun 2 10:17:08 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 0.001299 0.000000 -0.214563 2 6 0 -0.055853 0.000000 2.122924 3 8 0 0.811961 0.000000 2.918916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.338185 0.000000 3 O 3.236644 1.177584 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(2) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 141.4912489 2.7589244 2.7061573 Leave Link 202 at Mon Jun 2 10:17:08 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 72.2217921049 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:17:08 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1117. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:17:09 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 10:17:09 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the checkpoint file: Ag1CORam.chk Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7535 Leave Link 401 at Mon Jun 2 10:17:10 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 2554784. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467149272 LenX=1467149272 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -259.044862339556 DIIS: error= 4.54D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.044862339556 IErMin= 1 ErrMin= 4.54D-09 ErrMax= 4.54D-09 EMaxC= 1.00D-01 BMatC= 1.17D-15 BMatP= 1.17D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.31D-09 MaxDP=2.42D-08 OVMax= 3.16D-08 SCF Done: E(UB+HF-LYP) = -259.044862340 A.U. after 1 cycles Convg = 0.1308D-08 -V/T = 2.5543 S**2 = 0.7535 KE= 1.666618040207D+02 PE=-7.232276269114D+02 EE= 2.252991684462D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 Leave Link 502 at Mon Jun 2 10:17:10 2008, MaxMem= 1468006400 cpu: 1.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 17 NBE= 16 NFC= 0 NFV= 0 NROrb= 40 NOA= 17 NOB= 16 NVA= 23 NVB= 24 Leave Link 801 at Mon Jun 2 10:17:11 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= 1117. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Mon Jun 2 10:17:12 2008, MaxMem= 1468006400 cpu: 2.0 (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 10:17:12 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 3. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1468006374. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Mon Jun 2 10:17:15 2008, MaxMem= 1468006400 cpu: 6.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: UHF 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= 1637339. 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. 9 vectors were produced by pass 5. 9 vectors were produced by pass 6. 4 vectors were produced by pass 7. 3 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 1.82D-15 Conv= 1.00D-12. Inverted reduced A of dimension 72 with in-core refinement. FullF1: Do perturbations 1 to 12. Isotropic polarizability for W= 0.000000 71.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 10:17:16 2008, MaxMem= 1468006400 cpu: 6.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.25906 -10.34473 -3.62353 -2.26459 -2.26139 Alpha occ. eigenvalues -- -2.26055 -1.17576 -0.57558 -0.48261 -0.47100 Alpha occ. eigenvalues -- -0.43011 -0.35322 -0.35277 -0.34938 -0.34938 Alpha occ. eigenvalues -- -0.33224 -0.18122 Alpha virt. eigenvalues -- -0.07436 -0.07434 -0.01785 -0.00583 0.02259 Alpha virt. eigenvalues -- 0.08826 0.09172 0.11979 0.16237 0.26873 Alpha virt. eigenvalues -- 0.31016 0.48521 0.55228 0.55230 0.57119 Alpha virt. eigenvalues -- 0.59151 0.61665 0.67407 0.70236 0.72486 Alpha virt. eigenvalues -- 0.77531 1.33713 1.68454 Beta occ. eigenvalues -- -19.25656 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0.00000 1.48800 14 7D+1 0.00000 0.00000 0.00000 1.50882 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.49552 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.17619 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.17872 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.17907 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 24 2S 0.00000 -0.00079 -0.00051 0.00000 0.00000 25 3S 0.00000 0.00501 -0.00363 -0.00010 0.00000 26 4PX 0.00000 -0.00004 0.00014 0.00007 0.00000 27 4PY 0.00039 0.00000 0.00000 0.00000 0.00060 28 4PZ 0.00000 -0.00003 0.00322 -0.00002 0.00000 29 5PX 0.00000 -0.00003 0.00012 0.00204 0.00000 30 5PY 0.00017 0.00000 0.00000 0.00000 0.00237 31 5PZ 0.00000 0.00050 0.00057 0.00007 0.00000 32 3 O 1S 0.00000 -0.00009 0.00000 0.00000 0.00000 33 2S 0.00000 0.00102 0.00000 0.00000 0.00000 34 3S 0.00000 0.00360 0.00004 -0.00004 0.00000 35 4PX 0.00000 -0.00027 0.00000 0.00000 0.00000 36 4PY 0.00021 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 -0.00023 0.00000 0.00000 0.00000 38 5PX 0.00000 -0.00051 0.00021 0.00000 0.00000 39 5PY 0.00048 0.00000 0.00000 0.00000 -0.00014 40 5PZ 0.00000 -0.00001 -0.00053 -0.00018 0.00000 16 17 18 19 20 16 7D+2 1.51884 17 7D-2 0.00000 1.51876 18 8D 0 0.00000 0.00000 0.11710 19 8D+1 0.00000 0.00000 0.00000 0.11818 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.11945 21 8D+2 0.18064 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.18068 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 24 2S 0.00000 0.00000 -0.00006 -0.00003 0.00000 25 3S 0.00000 0.00000 -0.00347 -0.00016 0.00000 26 4PX 0.00000 0.00000 0.00013 0.00153 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00215 28 4PZ 0.00000 0.00000 0.00435 -0.00006 0.00000 29 5PX 0.00001 0.00000 0.00013 0.00402 0.00000 30 5PY 0.00000 0.00001 0.00000 0.00000 0.00438 31 5PZ 0.00000 0.00000 0.00015 0.00005 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 0.00011 -0.00003 0.00000 34 3S 0.00000 0.00000 0.00066 -0.00051 0.00000 35 4PX 0.00000 0.00000 0.00023 -0.00001 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 -0.00010 37 4PZ 0.00000 0.00000 -0.00079 -0.00006 0.00000 38 5PX 0.00000 0.00000 0.00104 -0.00006 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 -0.00084 40 5PZ 0.00000 0.00000 -0.00282 -0.00036 0.00000 21 22 23 24 25 21 8D+2 0.11970 22 8D-2 0.00000 0.11975 23 2 C 1S 0.00000 0.00000 2.09538 24 2S 0.00000 0.00000 -0.05173 0.52850 25 3S 0.00000 0.00000 -0.03926 0.36663 0.54490 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 0.00001 0.00000 0.00000 0.00000 0.00000 30 5PY 0.00000 0.00001 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 0.00168 33 2S 0.00000 0.00000 -0.00025 0.00111 -0.02181 34 3S 0.00001 0.00000 0.00269 -0.05316 -0.06695 35 4PX 0.00000 0.00000 -0.00262 0.04028 -0.00946 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00000 -0.00227 0.03345 -0.00044 38 5PX 0.00001 0.00000 -0.00108 0.01005 -0.01567 39 5PY 0.00000 0.00003 0.00000 0.00000 0.00000 40 5PZ 0.00003 0.00000 -0.00091 0.00916 0.00186 26 27 28 29 30 26 4PX 0.53543 27 4PY 0.00000 0.30779 28 4PZ 0.00000 0.00000 0.48526 29 5PX 0.02649 0.00000 0.00000 0.02614 30 5PY 0.00000 0.02840 0.00000 0.00000 0.01023 31 5PZ 0.00000 0.00000 0.01085 0.00000 0.00000 32 3 O 1S -0.00272 0.00000 -0.00230 0.00010 0.00000 33 2S 0.03460 0.00000 0.02917 0.00066 0.00000 34 3S 0.00654 0.00000 0.00343 0.01004 0.00000 35 4PX 0.01185 0.00000 0.11694 0.00380 0.00000 36 4PY 0.00000 0.07815 0.00000 0.00000 0.01434 37 4PZ 0.11872 0.00000 0.00178 -0.00075 0.00000 38 5PX 0.00045 0.00000 0.03402 0.00129 0.00000 39 5PY 0.00000 0.07369 0.00000 0.00000 0.01870 40 5PZ 0.03302 0.00000 0.00476 -0.00060 0.00000 31 32 33 34 35 31 5PZ 0.03178 32 3 O 1S 0.00011 2.11870 33 2S -0.00012 -0.07123 0.60995 34 3S 0.00864 -0.04479 0.41238 0.52179 35 4PX -0.00309 0.00000 0.00000 0.00000 0.86597 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00871 0.00000 0.00000 0.00000 0.00000 38 5PX -0.00209 0.00000 0.00000 0.00000 0.13477 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.00637 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.80793 37 4PZ 0.00000 0.86364 38 5PX 0.00000 0.00000 0.10111 39 5PY 0.16237 0.00000 0.00000 0.12788 40 5PZ 0.00000 0.13482 0.00000 0.00000 0.09905 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 Ag 1S 1.99104 0.99552 0.99552 0.00000 2 2S 0.62679 0.55039 0.07640 0.47398 3 3S 0.26974 0.25020 0.01953 0.23067 4 4PX 1.99782 0.99880 0.99902 -0.00022 5 4PY 1.99779 0.99878 0.99901 -0.00023 6 4PZ 1.99839 0.99905 0.99934 -0.00029 7 5PX 0.01146 0.00766 0.00379 0.00387 8 5PY 0.00358 0.00192 0.00166 0.00026 9 5PZ 0.11663 0.07222 0.04442 0.02780 10 6PX 0.00140 0.00079 0.00061 0.00017 11 6PY 0.00127 0.00062 0.00066 -0.00004 12 6PZ 0.01572 0.01244 0.00329 0.00915 13 7D 0 1.66381 0.82688 0.83692 -0.01004 14 7D+1 1.68937 0.84252 0.84685 -0.00433 15 7D-1 1.67741 0.83545 0.84196 -0.00651 16 7D+2 1.69950 0.84653 0.85296 -0.00643 17 7D-2 1.69945 0.84650 0.85295 -0.00645 18 8D 0 0.29296 0.14994 0.14303 0.00691 19 8D+1 0.30123 0.15369 0.14753 0.00616 20 8D-1 0.30410 0.15536 0.14874 0.00662 21 8D+2 0.30042 0.15344 0.14698 0.00646 22 8D-2 0.30047 0.15347 0.14701 0.00646 23 2 C 1S 1.99848 0.99926 0.99922 0.00004 24 2S 0.90203 0.46279 0.43924 0.02354 25 3S 0.80067 0.40560 0.39506 0.01054 26 4PX 0.76961 0.43379 0.33582 0.09797 27 4PY 0.49165 0.24790 0.24375 0.00415 28 4PZ 0.73058 0.35970 0.37088 -0.01118 29 5PX 0.07630 0.04897 0.02734 0.02163 30 5PY 0.07891 0.03946 0.03945 0.00001 31 5PZ 0.10165 0.07273 0.02892 0.04381 32 3 O 1S 1.99922 0.99961 0.99961 -0.00001 33 2S 0.99532 0.49893 0.49639 0.00255 34 3S 0.80907 0.40387 0.40520 -0.00132 35 4PX 1.15736 0.60586 0.55149 0.05437 36 4PY 1.06299 0.53054 0.53245 -0.00191 37 4PZ 1.15056 0.58371 0.56685 0.01686 38 5PX 0.26433 0.12880 0.13553 -0.00673 39 5PY 0.38237 0.19000 0.19237 -0.00236 40 5PZ 0.26855 0.13631 0.13225 0.00406 Condensed to atoms (all electrons): 1 2 3 1 Ag 18.808841 0.168021 -0.016504 2 C 0.168021 5.248201 0.533645 3 O -0.016504 0.533645 7.572636 Mulliken atomic charges: 1 1 Ag 0.039643 2 C 0.050134 3 O -0.089777 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.039643 2 C 0.050134 3 O -0.089777 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Ag 0.766903 -0.017362 -0.005571 2 C -0.017362 0.273931 -0.066049 3 O -0.005571 -0.066049 0.137127 Mulliken atomic spin densities: 1 1 Ag 0.743971 2 C 0.190521 3 O 0.065508 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Ag -0.058823 2 C 0.754163 3 O -0.695340 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.058823 2 C 0.754163 3 O -0.695340 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 434.4430 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5565 Y= 0.0000 Z= -0.4626 Tot= 0.7236 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.2269 YY= -30.5202 ZZ= -34.6969 XY= 0.0000 XZ= -1.3605 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2544 YY= 1.9611 ZZ= -2.2156 XY= 0.0000 XZ= -1.3605 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.2160 YYY= 0.0000 ZZZ= -77.4444 XYY= -4.1076 XXY= 0.0000 XXZ= -25.0980 XZZ= -10.8345 YZZ= 0.0000 YYZ= -20.4746 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -60.4913 YYYY= -38.0435 ZZZZ= -508.3826 XXXY= 0.0000 XXXZ= -35.6429 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -57.3480 ZZZY= 0.0000 XXYY= -16.2551 XXZZ= -96.7070 YYZZ= -80.2753 XXYZ= 0.0000 YYXZ= -10.9463 ZZXY= 0.0000 N-N= 7.222179210493D+01 E-N=-7.232276268733D+02 KE= 1.666618040207D+02 Orbital energies and kinetic energies (alpha): 1 2 12 O -0.35322 3.33379 13 O -0.35277 3.34427 14 O -0.34938 3.35968 15 O -0.34938 3.35982 16 O -0.33224 3.03787 17 O -0.18122 0.78342 18 V -0.07436 1.57040 19 V -0.07434 1.48121 20 V -0.01785 0.26071 21 V -0.00583 0.53276 22 V 0.02259 0.32572 Orbital energies and kinetic energies (beta): 1 2 12 O -0.34927 3.36192 13 O -0.34853 3.37301 14 O -0.34546 3.38744 15 O -0.34541 3.38753 16 O -0.32530 3.01570 17 V -0.11741 0.73911 18 V -0.06861 1.60357 19 V -0.05190 1.44856 20 V -0.00677 0.28639 21 V 0.00278 0.45517 22 V 0.02642 0.29473 Total kinetic energy from orbitals= 1.666618040207D+02 Exact polarizability: 52.476 0.000 51.279 7.438 0.001 111.954 Approx polarizability: 67.724 0.000 58.607 16.004 0.000 169.738 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00018 -0.03217 -0.01148 -0.01073 2 C(13) 0.13985 157.21428 56.09796 52.44104 3 O(17) 0.02334 -14.14592 -5.04762 -4.71857 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.007756 0.010951 -0.018707 2 Atom 0.193405 -0.078386 -0.115020 3 Atom 0.292012 -0.227304 -0.064708 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.023205 0.000000 2 Atom 0.000000 -0.067697 0.000000 3 Atom 0.000000 -0.285186 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0322 0.698 0.249 0.233 -0.5023 0.0000 0.8647 1 Ag(107 Bbb 0.0110 -0.238 -0.085 -0.079 0.0000 1.0000 0.0000 Bcc 0.0212 -0.461 -0.164 -0.154 0.8647 0.0000 0.5023 Baa -0.1292 -17.341 -6.188 -5.784 0.2054 0.0000 0.9787 2 C(13) Bbb -0.0784 -10.519 -3.753 -3.509 0.0000 1.0000 0.0000 Bcc 0.2076 27.859 9.941 9.293 0.9787 0.0000 -0.2054 Baa -0.2273 16.448 5.869 5.486 0.0000 1.0000 0.0000 3 O(17) Bbb -0.2227 16.116 5.750 5.376 0.4846 0.0000 0.8747 Bcc 0.4500 -32.563 -11.619 -10.862 0.8747 0.0000 -0.4846 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:17:17 2008, MaxMem= 1468006400 cpu: 2.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1241. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Mon Jun 2 10:17:20 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 10:17:20 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 10:17:26 2008, MaxMem= 1468006400 cpu: 11.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.18933488D-01 1.17054321D-12-1.81986099D-01 Polarizability= 5.24764645D+01 4.74583351D-04 5.12791914D+01 7.43846990D+00 7.90745716D-04 1.11953952D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000028384 0.000000000 0.000022491 2 6 0.000141346 0.000000000 0.000100617 3 8 -0.000112961 0.000000000 -0.000123108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141346 RMS 0.000081192 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.268927D-02 2 0.000000D+00 0.440421D-03 3 0.768996D-03 0.000000D+00 0.186708D-01 4 -0.233131D-02 0.000000D+00 0.132592D-01 0.510821D+00 5 0.000000D+00 -0.436418D-03 0.000000D+00 0.000000D+00 0.451314D-03 6 0.597105D-02 0.000000D+00 -0.226933D-02 0.448625D+00 0.000000D+00 7 -0.357960D-03 0.000000D+00 -0.140282D-01 -0.508489D+00 0.000000D+00 8 0.000000D+00 -0.400252D-05 0.000000D+00 0.000000D+00 -0.148955D-04 9 -0.674004D-02 0.000000D+00 -0.164015D-01 -0.461884D+00 0.000000D+00 6 7 8 9 6 0.435136D+00 7 -0.454596D+00 0.508847D+00 8 0.000000D+00 0.000000D+00 0.188980D-04 9 -0.432866D+00 0.468624D+00 0.000000D+00 0.449268D+00 Force constants in internal coordinates: 1 2 3 1 0.186056D-01 2 0.213080D-01 0.948547D+00 3 0.546842D-02 0.236754D-01 0.475794D-01 Leave Link 716 at Mon Jun 2 10:17:26 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will not be used. Leave Link 106 at Mon Jun 2 10:17:26 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 72.2217921049 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 10:17:27 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= 1117. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:17:27 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 72.2438800354 hartrees. Leave Link 303 at Mon Jun 2 10:17:28 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. of initial guess= 0.7535 Leave Link 401 at Mon Jun 2 10:17:28 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 2554784. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467149272 LenX=1467149272 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -259.045276063889 DIIS: error= 9.67D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.045276063889 IErMin= 1 ErrMin= 9.67D-04 ErrMax= 9.67D-04 EMaxC= 1.00D-01 BMatC= 7.41D-05 BMatP= 7.41D-05 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.67D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=4.80D-04 MaxDP=8.92D-03 OVMax= 1.98D-02 Cycle 2 Pass 1 IDiag 1: E= -259.045320700470 Delta-E= -0.000044636581 Rises=F Damp=F DIIS: error= 1.25D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.045320700470 IErMin= 1 ErrMin= 9.67D-04 ErrMax= 1.25D-03 EMaxC= 1.00D-01 BMatC= 2.05D-04 BMatP= 7.41D-05 IDIUse=3 WtCom= 2.21D-01 WtEn= 7.79D-01 Coeff-Com: 0.659D+00 0.341D+00 Coeff-En: 0.206D+00 0.794D+00 Coeff: 0.306D+00 0.694D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.03D-04 MaxDP=4.61D-03 DE=-4.46D-05 OVMax= 5.79D-03 Cycle 3 Pass 1 IDiag 1: E= -259.045263685580 Delta-E= 0.000057014890 Rises=F Damp=F DIIS: error= 1.98D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -259.045320700470 IErMin= 1 ErrMin= 9.67D-04 ErrMax= 1.98D-03 EMaxC= 1.00D-01 BMatC= 5.33D-04 BMatP= 7.41D-05 IDIUse=3 WtCom= 1.83D-01 WtEn= 8.17D-01 Coeff-Com: 0.183D+00 0.525D+00 0.292D+00 Coeff-En: 0.000D+00 0.639D+00 0.361D+00 Coeff: 0.335D-01 0.618D+00 0.349D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.59D-04 MaxDP=2.70D-03 DE= 5.70D-05 OVMax= 3.14D-03 Cycle 4 Pass 1 IDiag 1: E= -259.045368428732 Delta-E= -0.000104743151 Rises=F Damp=F DIIS: error= 1.68D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.045368428732 IErMin= 4 ErrMin= 1.68D-04 ErrMax= 1.68D-04 EMaxC= 1.00D-01 BMatC= 3.79D-06 BMatP= 7.41D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.68D-03 Coeff-Com: -0.830D-02 0.137D+00 0.167D-01 0.854D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.828D-02 0.137D+00 0.167D-01 0.855D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.00D-05 MaxDP=4.45D-04 DE=-1.05D-04 OVMax= 9.67D-04 Cycle 5 Pass 1 IDiag 1: E= -259.045369445499 Delta-E= -0.000001016767 Rises=F Damp=F DIIS: error= 2.52D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.045369445499 IErMin= 5 ErrMin= 2.52D-05 ErrMax= 2.52D-05 EMaxC= 1.00D-01 BMatC= 1.58D-07 BMatP= 3.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-01 0.339D-01-0.148D-01 0.470D+00 0.525D+00 Coeff: -0.141D-01 0.339D-01-0.148D-01 0.470D+00 0.525D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=1.16D-04 DE=-1.02D-06 OVMax= 3.98D-04 Cycle 6 Pass 1 IDiag 1: E= -259.045369518622 Delta-E= -0.000000073123 Rises=F Damp=F DIIS: error= 8.09D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.045369518622 IErMin= 6 ErrMin= 8.09D-06 ErrMax= 8.09D-06 EMaxC= 1.00D-01 BMatC= 9.54D-09 BMatP= 1.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.460D-02-0.667D-02-0.954D-02 0.758D-01 0.223D+00 0.722D+00 Coeff: -0.460D-02-0.667D-02-0.954D-02 0.758D-01 0.223D+00 0.722D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=2.15D-05 DE=-7.31D-08 OVMax= 5.52D-05 Cycle 7 Pass 1 IDiag 1: E= -259.045369522430 Delta-E= -0.000000003808 Rises=F Damp=F DIIS: error= 2.80D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.045369522430 IErMin= 7 ErrMin= 2.80D-06 ErrMax= 2.80D-06 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 9.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.712D-03-0.811D-02-0.328D-02-0.188D-01 0.635D-01 0.326D+00 Coeff-Com: 0.642D+00 Coeff: -0.712D-03-0.811D-02-0.328D-02-0.188D-01 0.635D-01 0.326D+00 Coeff: 0.642D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.03D-07 MaxDP=6.25D-06 DE=-3.81D-09 OVMax= 1.88D-05 Cycle 8 Pass 1 IDiag 1: E= -259.045369522906 Delta-E= -0.000000000476 Rises=F Damp=F DIIS: error= 4.58D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.045369522906 IErMin= 8 ErrMin= 4.58D-07 ErrMax= 4.58D-07 EMaxC= 1.00D-01 BMatC= 4.28D-11 BMatP= 1.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.341D-03-0.825D-03 0.412D-03-0.101D-01-0.615D-02-0.260D-01 Coeff-Com: 0.864D-01 0.956D+00 Coeff: 0.341D-03-0.825D-03 0.412D-03-0.101D-01-0.615D-02-0.260D-01 Coeff: 0.864D-01 0.956D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.00D-07 MaxDP=2.47D-06 DE=-4.76D-10 OVMax= 3.87D-06 Cycle 9 Pass 1 IDiag 1: E= -259.045369522929 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 6.44D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.045369522929 IErMin= 9 ErrMin= 6.44D-08 ErrMax= 6.44D-08 EMaxC= 1.00D-01 BMatC= 6.49D-13 BMatP= 4.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.542D-05 0.317D-03 0.447D-04 0.158D-02-0.684D-03-0.596D-02 Coeff-Com: -0.292D-01-0.560D-01 0.109D+01 Coeff: -0.542D-05 0.317D-03 0.447D-04 0.158D-02-0.684D-03-0.596D-02 Coeff: -0.292D-01-0.560D-01 0.109D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.72D-08 MaxDP=4.23D-07 DE=-2.31D-11 OVMax= 9.22D-07 Cycle 10 Pass 1 IDiag 1: E= -259.045369522930 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.17D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.045369522930 IErMin=10 ErrMin= 3.17D-08 ErrMax= 3.17D-08 EMaxC= 1.00D-01 BMatC= 9.58D-14 BMatP= 6.49D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-04-0.409D-04-0.263D-04 0.169D-04 0.819D-03 0.215D-02 Coeff-Com: 0.221D-02-0.365D-01-0.283D+00 0.131D+01 Coeff: -0.130D-04-0.409D-04-0.263D-04 0.169D-04 0.819D-03 0.215D-02 Coeff: 0.221D-02-0.365D-01-0.283D+00 0.131D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=1.95D-07 DE=-9.09D-13 OVMax= 2.69D-07 Cycle 11 Pass 1 IDiag 1: E= -259.045369522930 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.16D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -259.045369522930 IErMin=11 ErrMin= 1.16D-08 ErrMax= 1.16D-08 EMaxC= 1.00D-01 BMatC= 1.62D-14 BMatP= 9.58D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-05-0.238D-04-0.338D-05-0.146D-03-0.267D-03 0.486D-03 Coeff-Com: 0.326D-02 0.124D-01-0.586D-01-0.260D+00 0.130D+01 Coeff: 0.273D-05-0.238D-04-0.338D-05-0.146D-03-0.267D-03 0.486D-03 Coeff: 0.326D-02 0.124D-01-0.586D-01-0.260D+00 0.130D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.10D-09 MaxDP=8.31D-08 DE= 1.14D-13 OVMax= 9.83D-08 SCF Done: E(UB+HF-LYP) = -259.045369523 A.U. after 11 cycles Convg = 0.5103D-08 -V/T = 2.5543 S**2 = 0.7535 KE= 1.666632422094D+02 PE=-7.232565210891D+02 EE= 2.253040293215D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 Leave Link 502 at Mon Jun 2 10:17:29 2008, MaxMem= 1468006400 cpu: 5.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 17 NBE= 16 NFC= 0 NFV= 0 NROrb= 40 NOA= 17 NOB= 16 NVA= 23 NVB= 24 Leave Link 801 at Mon Jun 2 10:17:30 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 3. Will process 4 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1117. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Mon Jun 2 10:17:31 2008, MaxMem= 1468006400 cpu: 2.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 3. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Jun 2 10:17:31 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 3. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1468006374. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Mon Jun 2 10:17:34 2008, MaxMem= 1468006400 cpu: 6.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: UHF 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= 1637276. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 9.85D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.520666D+02 2 0.000000D+00 0.511180D+02 3 0.610170D+01 0.000000D+00 0.111641D+03 Isotropic polarizability for W= 0.000000 71.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 10:17:35 2008, MaxMem= 1468006400 cpu: 3.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.25958 -10.34566 -3.62385 -2.26491 -2.26173 Alpha occ. eigenvalues -- -2.26087 -1.17655 -0.57681 -0.48354 -0.47193 Alpha occ. eigenvalues -- -0.43034 -0.35356 -0.35308 -0.34970 -0.34969 Alpha occ. eigenvalues -- -0.33251 -0.18177 Alpha virt. eigenvalues -- -0.07469 -0.07416 -0.01862 -0.00607 0.02275 Alpha virt. eigenvalues -- 0.08907 0.09163 0.11928 0.16208 0.26895 Alpha virt. eigenvalues -- 0.31023 0.48496 0.55204 0.55212 0.56975 Alpha virt. eigenvalues -- 0.59103 0.61608 0.67352 0.70118 0.72371 Alpha virt. eigenvalues -- 0.77460 1.33705 1.68362 Beta occ. eigenvalues -- -19.25708 -10.34268 -3.62262 -2.26442 -2.26086 Beta occ. eigenvalues -- -2.26009 -1.17159 -0.57064 -0.47115 -0.46931 Beta occ. eigenvalues -- -0.41917 -0.34963 -0.34886 -0.34579 -0.34574 Beta occ. eigenvalues -- -0.32555 Beta virt. eigenvalues -- -0.11785 -0.06892 -0.05145 -0.00783 0.00255 Beta virt. eigenvalues -- 0.02657 0.09813 0.10222 0.13052 0.16799 Beta virt. eigenvalues -- 0.27660 0.31220 0.49349 0.56524 0.56537 Beta virt. eigenvalues -- 0.57692 0.60177 0.62135 0.68065 0.70844 Beta virt. eigenvalues -- 0.72679 0.78506 1.34275 1.68665 Condensed to atoms (all electrons): 1 2 3 1 Ag 18.809181 0.168465 -0.016979 2 C 0.168465 5.241489 0.533564 3 O -0.016979 0.533564 7.579230 Mulliken atomic charges: 1 1 Ag 0.039333 2 C 0.056482 3 O -0.095815 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.039333 2 C 0.056482 3 O -0.095815 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Ag 0.767240 -0.016926 -0.006019 2 C -0.016926 0.273106 -0.065595 3 O -0.006019 -0.065595 0.136734 Mulliken atomic spin densities: 1 1 Ag 0.744295 2 C 0.190585 3 O 0.065120 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Ag -0.055046 2 C 0.747027 3 O -0.691981 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.055046 2 C 0.747027 3 O -0.691981 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 434.5239 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8076 Y= 0.0000 Z= -0.4951 Tot= 0.9473 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.2788 YY= -30.5196 ZZ= -34.7545 XY= 0.0000 XZ= -1.3951 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2388 YY= 1.9981 ZZ= -2.2369 XY= 0.0000 XZ= -1.3951 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.1019 YYY= 0.0000 ZZZ= -77.8220 XYY= -4.3972 XXY= 0.0000 XXZ= -25.1807 XZZ= -11.4566 YZZ= 0.0000 YYZ= -20.4956 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -60.8462 YYYY= -38.0763 ZZZZ= -509.4910 XXXY= 0.0000 XXXZ= -35.5087 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -58.0327 ZZZY= 0.0000 XXYY= -16.3175 XXZZ= -96.9470 YYZZ= -80.2727 XXYZ= 0.0000 YYXZ= -10.8827 ZZXY= 0.0000 N-N= 7.224388003538D+01 E-N=-7.232565213300D+02 KE= 1.666632422094D+02 Exact polarizability: 52.067 0.000 51.118 6.102 0.000 111.641 Approx polarizability: 67.163 0.000 58.449 14.086 0.000 169.040 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00017 -0.03177 -0.01134 -0.01060 2 C(13) 0.14048 157.92408 56.35124 52.67780 3 O(17) 0.02325 -14.09685 -5.03011 -4.70220 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.007934 0.010861 -0.018795 2 Atom 0.194275 -0.078794 -0.115480 3 Atom 0.290731 -0.227257 -0.063475 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.022728 0.000000 2 Atom 0.000000 -0.068149 0.000000 3 Atom 0.000000 -0.285649 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0318 0.690 0.246 0.230 -0.4965 0.0000 0.8680 1 Ag(107 Bbb 0.0109 -0.236 -0.084 -0.079 0.0000 1.0000 0.0000 Bcc 0.0209 -0.454 -0.162 -0.152 0.8680 0.0000 0.4965 Baa -0.1298 -17.419 -6.216 -5.810 0.2058 0.0000 0.9786 2 C(13) Bbb -0.0788 -10.573 -3.773 -3.527 0.0000 1.0000 0.0000 Bcc 0.2086 27.993 9.989 9.337 0.9786 0.0000 -0.2058 Baa -0.2273 16.444 5.868 5.485 0.0000 1.0000 0.0000 3 O(17) Bbb -0.2225 16.098 5.744 5.370 0.4863 0.0000 0.8738 Bcc 0.4497 -32.542 -11.612 -10.855 0.8738 0.0000 -0.4863 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:17:36 2008, MaxMem= 1468006400 cpu: 1.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-3.17717237D-01 1.96280957D-12-1.94797152D-01 Polarizability= 5.20666456D+01-1.17494864D-08 5.11180129D+01 6.10169708D+00 2.81493498D-08 1.11641456D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000188970 0.000000000 0.000153297 2 6 -0.000266993 0.000000000 -0.000751810 3 8 0.000455963 0.000000000 0.000598513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000751810 RMS 0.000374438 Leave Link 716 at Mon Jun 2 10:17:36 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 10:17:36 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 72.2217921049 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 10:17:36 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= 1117. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:17:37 2008, MaxMem= 1468006400 cpu: 1.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 72.1997041745 hartrees. Leave Link 303 at Mon Jun 2 10:17:37 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. of initial guess= 0.7535 Leave Link 401 at Mon Jun 2 10:17:38 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 2554784. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467149272 LenX=1467149272 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -259.044448615223 DIIS: error= 9.67D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.044448615223 IErMin= 1 ErrMin= 9.67D-04 ErrMax= 9.67D-04 EMaxC= 1.00D-01 BMatC= 7.41D-05 BMatP= 7.41D-05 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.67D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.82D-04 MaxDP=9.10D-03 OVMax= 2.01D-02 Cycle 2 Pass 1 IDiag 1: E= -259.044492503284 Delta-E= -0.000043888061 Rises=F Damp=F DIIS: error= 1.27D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.044492503284 IErMin= 1 ErrMin= 9.67D-04 ErrMax= 1.27D-03 EMaxC= 1.00D-01 BMatC= 2.12D-04 BMatP= 7.41D-05 IDIUse=3 WtCom= 2.19D-01 WtEn= 7.81D-01 Coeff-Com: 0.663D+00 0.337D+00 Coeff-En: 0.217D+00 0.783D+00 Coeff: 0.314D+00 0.686D+00 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.04D-04 MaxDP=4.66D-03 DE=-4.39D-05 OVMax= 5.81D-03 Cycle 3 Pass 1 IDiag 1: E= -259.044437311565 Delta-E= 0.000055191720 Rises=F Damp=F DIIS: error= 1.97D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -259.044492503284 IErMin= 1 ErrMin= 9.67D-04 ErrMax= 1.97D-03 EMaxC= 1.00D-01 BMatC= 5.30D-04 BMatP= 7.41D-05 IDIUse=3 WtCom= 1.84D-01 WtEn= 8.16D-01 Coeff-Com: 0.185D+00 0.520D+00 0.295D+00 Coeff-En: 0.000D+00 0.633D+00 0.367D+00 Coeff: 0.340D-01 0.612D+00 0.354D+00 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.60D-04 MaxDP=2.71D-03 DE= 5.52D-05 OVMax= 3.13D-03 Cycle 4 Pass 1 IDiag 1: E= -259.044541576502 Delta-E= -0.000104264937 Rises=F Damp=F DIIS: error= 1.60D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.044541576502 IErMin= 4 ErrMin= 1.60D-04 ErrMax= 1.60D-04 EMaxC= 1.00D-01 BMatC= 3.42D-06 BMatP= 7.41D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 Coeff-Com: -0.130D-01 0.122D+00 0.110D-01 0.880D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.129D-01 0.122D+00 0.110D-01 0.880D+00 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.76D-05 MaxDP=4.59D-04 DE=-1.04D-04 OVMax= 9.16D-04 Cycle 5 Pass 1 IDiag 1: E= -259.044542516707 Delta-E= -0.000000940206 Rises=F Damp=F DIIS: error= 2.09D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.044542516707 IErMin= 5 ErrMin= 2.09D-05 ErrMax= 2.09D-05 EMaxC= 1.00D-01 BMatC= 1.26D-07 BMatP= 3.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-01 0.327D-01-0.135D-01 0.474D+00 0.521D+00 Coeff: -0.147D-01 0.327D-01-0.135D-01 0.474D+00 0.521D+00 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=8.97D-06 MaxDP=1.01D-04 DE=-9.40D-07 OVMax= 3.44D-04 Cycle 6 Pass 1 IDiag 1: E= -259.044542570643 Delta-E= -0.000000053936 Rises=F Damp=F DIIS: error= 7.29D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.044542570643 IErMin= 6 ErrMin= 7.29D-06 ErrMax= 7.29D-06 EMaxC= 1.00D-01 BMatC= 8.96D-09 BMatP= 1.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.310D-02-0.113D-01-0.807D-02 0.216D-01 0.219D+00 0.781D+00 Coeff: -0.310D-02-0.113D-01-0.807D-02 0.216D-01 0.219D+00 0.781D+00 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.02D-06 MaxDP=2.32D-05 DE=-5.39D-08 OVMax= 6.01D-05 Cycle 7 Pass 1 IDiag 1: E= -259.044542574627 Delta-E= -0.000000003984 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.044542574627 IErMin= 7 ErrMin= 1.44D-06 ErrMax= 1.44D-06 EMaxC= 1.00D-01 BMatC= 5.79D-10 BMatP= 8.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.425D-03-0.728D-02-0.251D-02-0.226D-01 0.705D-01 0.280D+00 Coeff-Com: 0.683D+00 Coeff: -0.425D-03-0.728D-02-0.251D-02-0.226D-01 0.705D-01 0.280D+00 Coeff: 0.683D+00 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.75D-07 MaxDP=4.69D-06 DE=-3.98D-09 OVMax= 1.45D-05 Cycle 8 Pass 1 IDiag 1: E= -259.044542574894 Delta-E= -0.000000000267 Rises=F Damp=F DIIS: error= 6.27D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.044542574894 IErMin= 8 ErrMin= 6.27D-07 ErrMax= 6.27D-07 EMaxC= 1.00D-01 BMatC= 5.36D-11 BMatP= 5.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.357D-03-0.762D-03 0.391D-03-0.100D-01-0.560D-02-0.332D-01 Coeff-Com: 0.212D+00 0.837D+00 Coeff: 0.357D-03-0.762D-03 0.391D-03-0.100D-01-0.560D-02-0.332D-01 Coeff: 0.212D+00 0.837D+00 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.23D-07 MaxDP=2.05D-06 DE=-2.67D-10 OVMax= 6.57D-06 Cycle 9 Pass 1 IDiag 1: E= -259.044542574921 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 5.87D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.044542574921 IErMin= 9 ErrMin= 5.87D-08 ErrMax= 5.87D-08 EMaxC= 1.00D-01 BMatC= 1.16D-12 BMatP= 5.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-04 0.373D-03 0.479D-04 0.209D-02-0.116D-02-0.826D-02 Coeff-Com: -0.550D-01-0.285D-01 0.109D+01 Coeff: -0.180D-04 0.373D-03 0.479D-04 0.209D-02-0.116D-02-0.826D-02 Coeff: -0.550D-01-0.285D-01 0.109D+01 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.45D-08 MaxDP=4.65D-07 DE=-2.67D-11 OVMax= 1.58D-06 Cycle 10 Pass 1 IDiag 1: E= -259.044542574922 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.93D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.044542574922 IErMin=10 ErrMin= 2.93D-08 ErrMax= 2.93D-08 EMaxC= 1.00D-01 BMatC= 1.87D-13 BMatP= 1.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-04-0.458D-04-0.258D-04 0.377D-04 0.122D-02 0.277D-02 Coeff-Com: -0.527D-02-0.357D-01-0.273D+00 0.131D+01 Coeff: -0.163D-04-0.458D-04-0.258D-04 0.377D-04 0.122D-02 0.277D-02 Coeff: -0.527D-02-0.357D-01-0.273D+00 0.131D+01 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.82D-08 MaxDP=2.16D-07 DE=-1.08D-12 OVMax= 4.77D-07 Cycle 11 Pass 1 IDiag 1: E= -259.044542574922 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.65D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -259.044542574922 IErMin=11 ErrMin= 9.65D-09 ErrMax= 9.65D-09 EMaxC= 1.00D-01 BMatC= 1.32D-14 BMatP= 1.87D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-05-0.219D-04-0.431D-05-0.137D-03-0.183D-03 0.537D-03 Coeff-Com: 0.551D-02 0.565D-02-0.443D-01-0.144D+00 0.118D+01 Coeff: 0.244D-05-0.219D-04-0.431D-05-0.137D-03-0.183D-03 0.537D-03 Coeff: 0.551D-02 0.565D-02-0.443D-01-0.144D+00 0.118D+01 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.95D-09 MaxDP=5.48D-08 DE= 5.68D-14 OVMax= 1.36D-07 SCF Done: E(UB+HF-LYP) = -259.044542575 A.U. after 11 cycles Convg = 0.4952D-08 -V/T = 2.5543 S**2 = 0.7534 KE= 1.666602550974D+02 PE=-7.231955888757D+02 EE= 2.252910870289D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 Leave Link 502 at Mon Jun 2 10:17:40 2008, MaxMem= 1468006400 cpu: 5.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 17 NBE= 16 NFC= 0 NFV= 0 NROrb= 40 NOA= 17 NOB= 16 NVA= 23 NVB= 24 Leave Link 801 at Mon Jun 2 10:17:40 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= 1117. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Mon Jun 2 10:17:41 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 10:17:42 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 10:17:44 2008, MaxMem= 1468006400 cpu: 6.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: UHF 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= 1637276. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.17D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.529089D+02 2 0.000000D+00 0.514201D+02 3 0.879059D+01 0.000000D+00 0.112201D+03 Isotropic polarizability for W= 0.000000 72.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 10:17:46 2008, MaxMem= 1468006400 cpu: 3.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.25870 -10.34395 -3.62329 -2.26435 -2.26114 Alpha occ. eigenvalues -- -2.26032 -1.17512 -0.57448 -0.48180 -0.47020 Alpha occ. eigenvalues -- -0.42998 -0.35296 -0.35254 -0.34914 -0.34914 Alpha occ. eigenvalues -- -0.33205 -0.18082 Alpha virt. eigenvalues -- -0.07467 -0.07413 -0.01710 -0.00563 0.02241 Alpha virt. eigenvalues -- 0.08697 0.09178 0.12077 0.16269 0.26847 Alpha virt. eigenvalues -- 0.31001 0.48539 0.55244 0.55249 0.57256 Alpha virt. eigenvalues -- 0.59192 0.61717 0.67453 0.70347 0.72594 Alpha virt. eigenvalues -- 0.77596 1.33715 1.68535 Beta occ. eigenvalues -- -19.25620 -10.34100 -3.62204 -2.26382 -2.26025 Beta occ. eigenvalues -- -2.25952 -1.17016 -0.56830 -0.46937 -0.46757 Beta occ. eigenvalues -- -0.41894 -0.34899 -0.34827 -0.34521 -0.34516 Beta occ. eigenvalues -- -0.32513 Beta virt. eigenvalues -- -0.11711 -0.06841 -0.05255 -0.00574 0.00297 Beta virt. eigenvalues -- 0.02625 0.09572 0.10245 0.13224 0.16870 Beta virt. eigenvalues -- 0.27607 0.31197 0.49403 0.56574 0.56574 Beta virt. eigenvalues -- 0.57996 0.60283 0.62228 0.68165 0.71056 Beta virt. eigenvalues -- 0.72895 0.78643 1.34292 1.68838 Condensed to atoms (all electrons): 1 2 3 1 Ag 18.809724 0.167024 -0.016010 2 C 0.167024 5.254792 0.533849 3 O -0.016010 0.533849 7.565758 Mulliken atomic charges: 1 1 Ag 0.039262 2 C 0.044335 3 O -0.083597 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.039262 2 C 0.044335 3 O -0.083597 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Ag 0.767850 -0.018325 -0.005102 2 C -0.018325 0.274454 -0.066284 3 O -0.005102 -0.066284 0.137120 Mulliken atomic spin densities: 1 1 Ag 0.744422 2 C 0.189844 3 O 0.065734 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Ag -0.063291 2 C 0.761756 3 O -0.698464 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.063291 2 C 0.761756 3 O -0.698464 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 434.3751 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3034 Y= 0.0000 Z= -0.4235 Tot= 0.5210 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.1941 YY= -30.5284 ZZ= -34.6301 XY= 0.0000 XZ= -1.3275 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2568 YY= 1.9225 ZZ= -2.1792 XY= 0.0000 XZ= -1.3275 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.3240 YYY= 0.0000 ZZZ= -77.0096 XYY= -3.8162 XXY= 0.0000 XXZ= -25.0022 XZZ= -10.2080 YZZ= 0.0000 YYZ= -20.4483 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -60.3467 YYYY= -38.0769 ZZZZ= -507.1854 XXXY= 0.0000 XXXZ= -35.7856 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -56.6673 ZZZY= 0.0000 XXYY= -16.2390 XXZZ= -96.4950 YYZZ= -80.2923 XXYZ= 0.0000 YYXZ= -11.0135 ZZXY= 0.0000 N-N= 7.219970417447D+01 E-N=-7.231955886116D+02 KE= 1.666602550974D+02 Exact polarizability: 52.909 0.000 51.420 8.791 0.000 112.201 Approx polarizability: 68.307 0.000 58.768 17.935 0.000 170.212 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00018 -0.03235 -0.01154 -0.01079 2 C(13) 0.13924 156.53328 55.85496 52.21388 3 O(17) 0.02335 -14.15695 -5.05155 -4.72225 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.007682 0.011032 -0.018714 2 Atom 0.192262 -0.077780 -0.114482 3 Atom 0.293000 -0.226893 -0.066107 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.023656 0.000000 2 Atom 0.000000 -0.066946 0.000000 3 Atom 0.000000 -0.283994 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0326 0.707 0.252 0.236 -0.5063 0.0000 0.8623 1 Ag(107 Bbb 0.0110 -0.239 -0.085 -0.080 0.0000 1.0000 0.0000 Bcc 0.0216 -0.468 -0.167 -0.156 0.8623 0.0000 0.5063 Baa -0.1285 -17.238 -6.151 -5.750 0.2043 0.0000 0.9789 2 C(13) Bbb -0.0778 -10.437 -3.724 -3.482 0.0000 1.0000 0.0000 Bcc 0.2062 27.675 9.875 9.231 0.9789 0.0000 -0.2043 Baa -0.2269 16.418 5.858 5.476 0.0000 1.0000 0.0000 3 O(17) Bbb -0.2225 16.103 5.746 5.372 0.4825 0.0000 0.8759 Bcc 0.4494 -32.521 -11.604 -10.848 0.8759 0.0000 -0.4825 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:17:47 2008, MaxMem= 1468006400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-1.19354625D-01 5.26481308D-13-1.66635178D-01 Polarizability= 5.29089274D+01-7.84283297D-09 5.14201207D+01 8.79059161D+00 1.07848792D-08 1.12201322D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000118189 0.000000000 -0.000138514 2 6 0.000614539 0.000000000 0.001022673 3 8 -0.000732728 0.000000000 -0.000884159 ------------------------------------------------------------------- Cartesian Forces: Max 0.001022673 RMS 0.000555308 Leave Link 716 at Mon Jun 2 10:17:47 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Leave Link 106 at Mon Jun 2 10:17:48 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 72.2217921049 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 10:17:48 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= 1117. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:17:49 2008, MaxMem= 1468006400 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 72.2217921049 hartrees. Leave Link 303 at Mon Jun 2 10:17:49 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. of initial guess= 0.7535 Leave Link 401 at Mon Jun 2 10:17:49 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 2554784. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467149272 LenX=1467149272 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -259.044862339556 DIIS: error= 1.00D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.044862339556 IErMin= 1 ErrMin= 1.00D-03 ErrMax= 1.00D-03 EMaxC= 1.00D-01 BMatC= 5.63D-05 BMatP= 5.63D-05 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.00D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 GapD= 0.107 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=4.48D-04 MaxDP=9.20D-03 OVMax= 2.04D-02 Cycle 2 Pass 1 IDiag 1: E= -259.044943735934 Delta-E= -0.000081396379 Rises=F Damp=F DIIS: error= 2.72D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.044943735934 IErMin= 2 ErrMin= 2.72D-04 ErrMax= 2.72D-04 EMaxC= 1.00D-01 BMatC= 1.28D-05 BMatP= 5.63D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.72D-03 Coeff-Com: 0.298D+00 0.702D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.298D+00 0.702D+00 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.20D-04 MaxDP=1.50D-03 DE=-8.14D-05 OVMax= 1.52D-03 Cycle 3 Pass 1 IDiag 1: E= -259.044953289285 Delta-E= -0.000009553351 Rises=F Damp=F DIIS: error= 4.78D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -259.044953289285 IErMin= 3 ErrMin= 4.78D-05 ErrMax= 4.78D-05 EMaxC= 1.00D-01 BMatC= 2.44D-07 BMatP= 1.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-01-0.670D-01 0.109D+01 Coeff: -0.184D-01-0.670D-01 0.109D+01 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.42D-05 MaxDP=4.95D-04 DE=-9.55D-06 OVMax= 1.50D-03 Cycle 4 Pass 1 IDiag 1: E= -259.044953802195 Delta-E= -0.000000512910 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.044953802195 IErMin= 4 ErrMin= 1.16D-05 ErrMax= 1.16D-05 EMaxC= 1.00D-01 BMatC= 3.79D-08 BMatP= 2.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-01-0.423D-01 0.118D+00 0.935D+00 Coeff: -0.107D-01-0.423D-01 0.118D+00 0.935D+00 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=1.69D-04 DE=-5.13D-07 OVMax= 5.80D-04 Cycle 5 Pass 1 IDiag 1: E= -259.044953858666 Delta-E= -0.000000056472 Rises=F Damp=F DIIS: error= 1.22D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.044953858666 IErMin= 4 ErrMin= 1.16D-05 ErrMax= 1.22D-05 EMaxC= 1.00D-01 BMatC= 3.22D-08 BMatP= 3.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D-02-0.156D-01-0.625D-01 0.545D+00 0.536D+00 Coeff: -0.286D-02-0.156D-01-0.625D-01 0.545D+00 0.536D+00 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.30D-06 MaxDP=6.08D-05 DE=-5.65D-08 OVMax= 2.15D-04 Cycle 6 Pass 1 IDiag 1: E= -259.044953875545 Delta-E= -0.000000016878 Rises=F Damp=F DIIS: error= 7.69D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.044953875545 IErMin= 6 ErrMin= 7.69D-06 ErrMax= 7.69D-06 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 3.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.367D-03-0.257D-02-0.743D-01 0.210D+00 0.381D+00 0.485D+00 Coeff: 0.367D-03-0.257D-02-0.743D-01 0.210D+00 0.381D+00 0.485D+00 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.62D-06 MaxDP=3.59D-05 DE=-1.69D-08 OVMax= 9.81D-05 Cycle 7 Pass 1 IDiag 1: E= -259.044953880451 Delta-E= -0.000000004906 Rises=F Damp=F DIIS: error= 3.50D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.044953880451 IErMin= 7 ErrMin= 3.50D-06 ErrMax= 3.50D-06 EMaxC= 1.00D-01 BMatC= 2.40D-09 BMatP= 1.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-02 0.742D-02-0.294D-01-0.144D+00-0.184D-01 0.347D+00 Coeff-Com: 0.835D+00 Coeff: 0.222D-02 0.742D-02-0.294D-01-0.144D+00-0.184D-01 0.347D+00 Coeff: 0.835D+00 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.18D-06 MaxDP=4.60D-05 DE=-4.91D-09 OVMax= 1.24D-04 Cycle 8 Pass 1 IDiag 1: E= -259.044953883138 Delta-E= -0.000000002687 Rises=F Damp=F DIIS: error= 1.79D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.044953883138 IErMin= 8 ErrMin= 1.79D-06 ErrMax= 1.79D-06 EMaxC= 1.00D-01 BMatC= 5.54D-10 BMatP= 2.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-02 0.513D-02-0.288D-02-0.127D+00-0.801D-01 0.116D+00 Coeff-Com: 0.484D+00 0.604D+00 Coeff: 0.131D-02 0.513D-02-0.288D-02-0.127D+00-0.801D-01 0.116D+00 Coeff: 0.484D+00 0.604D+00 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=9.64D-07 MaxDP=1.24D-05 DE=-2.69D-09 OVMax= 3.37D-05 Cycle 9 Pass 1 IDiag 1: E= -259.044953883498 Delta-E= -0.000000000360 Rises=F Damp=F DIIS: error= 5.41D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.044953883498 IErMin= 9 ErrMin= 5.41D-07 ErrMax= 5.41D-07 EMaxC= 1.00D-01 BMatC= 5.16D-11 BMatP= 5.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.441D-03-0.125D-02 0.104D-01 0.249D-01-0.126D-01-0.909D-01 Coeff-Com: -0.159D+00 0.148D+00 0.108D+01 Coeff: -0.441D-03-0.125D-02 0.104D-01 0.249D-01-0.126D-01-0.909D-01 Coeff: -0.159D+00 0.148D+00 0.108D+01 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.03D-07 MaxDP=5.23D-06 DE=-3.60D-10 OVMax= 8.89D-06 Cycle 10 Pass 1 IDiag 1: E= -259.044953883555 Delta-E= -0.000000000057 Rises=F Damp=F DIIS: error= 7.94D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.044953883555 IErMin=10 ErrMin= 7.94D-08 ErrMax= 7.94D-08 EMaxC= 1.00D-01 BMatC= 6.46D-13 BMatP= 5.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.870D-05-0.561D-05-0.161D-02-0.788D-03 0.513D-02 0.131D-01 Coeff-Com: 0.136D-01-0.488D-01-0.194D+00 0.121D+01 Coeff: 0.870D-05-0.561D-05-0.161D-02-0.788D-03 0.513D-02 0.131D-01 Coeff: 0.136D-01-0.488D-01-0.194D+00 0.121D+01 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.62D-08 MaxDP=7.40D-07 DE=-5.68D-11 OVMax= 1.53D-06 Cycle 11 Pass 1 IDiag 1: E= -259.044953883557 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.55D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -259.044953883557 IErMin=11 ErrMin= 1.55D-08 ErrMax= 1.55D-08 EMaxC= 1.00D-01 BMatC= 2.33D-14 BMatP= 6.46D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.866D-05 0.188D-04 0.710D-04-0.525D-03-0.686D-03 0.713D-03 Coeff-Com: 0.290D-02 0.383D-02 0.115D-03-0.201D+00 0.119D+01 Coeff: 0.866D-05 0.188D-04 0.710D-04-0.525D-03-0.686D-03 0.713D-03 Coeff: 0.290D-02 0.383D-02 0.115D-03-0.201D+00 0.119D+01 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.44D-08 MaxDP=2.65D-07 DE=-1.65D-12 OVMax= 6.03D-07 Cycle 12 Pass 1 IDiag 1: E= -259.044953883557 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.96D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -259.044953883557 IErMin=12 ErrMin= 2.96D-09 ErrMax= 2.96D-09 EMaxC= 1.00D-01 BMatC= 9.15D-16 BMatP= 2.33D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-05-0.352D-05 0.294D-04 0.132D-03 0.155D-04-0.570D-03 Coeff-Com: -0.967D-03 0.852D-03 0.561D-02 0.335D-02-0.245D+00 0.124D+01 Coeff: -0.201D-05-0.352D-05 0.294D-04 0.132D-03 0.155D-04-0.570D-03 Coeff: -0.967D-03 0.852D-03 0.561D-02 0.335D-02-0.245D+00 0.124D+01 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.67D-09 MaxDP=2.04D-08 DE= 0.00D+00 OVMax= 3.70D-08 SCF Done: E(UB+HF-LYP) = -259.044953884 A.U. after 12 cycles Convg = 0.1670D-08 -V/T = 2.5543 S**2 = 0.7535 KE= 1.666617702564D+02 PE=-7.232259957864D+02 EE= 2.252974795415D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 Leave Link 502 at Mon Jun 2 10:17:52 2008, MaxMem= 1468006400 cpu: 6.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 17 NBE= 16 NFC= 0 NFV= 0 NROrb= 40 NOA= 17 NOB= 16 NVA= 23 NVB= 24 Leave Link 801 at Mon Jun 2 10:17:52 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 3. Will process 4 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1117. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Mon Jun 2 10:17:53 2008, MaxMem= 1468006400 cpu: 1.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 3. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Jun 2 10:17:53 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 3. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1468006374. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Mon Jun 2 10:17:56 2008, MaxMem= 1468006400 cpu: 6.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: UHF 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= 1637276. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 7.12D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.524790D+02 2 -0.151347D+00 0.512695D+02 3 0.744046D+01 -0.124865D+01 0.111911D+03 Isotropic polarizability for W= 0.000000 71.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 10:17:57 2008, MaxMem= 1468006400 cpu: 3.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.25914 -10.34481 -3.62358 -2.26463 -2.26143 Alpha occ. eigenvalues -- -2.26060 -1.17583 -0.57564 -0.48267 -0.47106 Alpha occ. eigenvalues -- -0.43016 -0.35326 -0.35282 -0.34942 -0.34942 Alpha occ. eigenvalues -- -0.33228 -0.18130 Alpha virt. eigenvalues -- -0.07495 -0.07387 -0.01788 -0.00587 0.02258 Alpha virt. eigenvalues -- 0.08816 0.09156 0.12004 0.16239 0.26870 Alpha virt. eigenvalues -- 0.31013 0.48519 0.55226 0.55228 0.57116 Alpha virt. eigenvalues -- 0.59148 0.61660 0.67402 0.70231 0.72483 Alpha virt. eigenvalues -- 0.77528 1.33710 1.68449 Beta occ. eigenvalues -- -19.25664 -10.34184 -3.62233 -2.26412 -2.26056 Beta occ. eigenvalues -- -2.25981 -1.17087 -0.56947 -0.47026 -0.46844 Beta occ. eigenvalues -- -0.41905 -0.34931 -0.34857 -0.34551 -0.34545 Beta occ. eigenvalues -- -0.32535 Beta virt. eigenvalues -- -0.11749 -0.06869 -0.05196 -0.00680 0.00275 Beta virt. eigenvalues -- 0.02641 0.09701 0.10224 0.13140 0.16835 Beta virt. eigenvalues -- 0.27633 0.31210 0.49378 0.56549 0.56555 Beta virt. eigenvalues -- 0.57844 0.60230 0.62180 0.68115 0.70949 Beta virt. eigenvalues -- 0.72787 0.78574 1.34283 1.68751 Condensed to atoms (all electrons): 1 2 3 1 Ag 18.809464 0.167751 -0.016501 2 C 0.167751 5.248101 0.533723 3 O -0.016501 0.533723 7.572488 Mulliken atomic charges: 1 1 Ag 0.039286 2 C 0.050424 3 O -0.089710 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.039286 2 C 0.050424 3 O -0.089710 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Ag 0.767555 -0.017621 -0.005567 2 C -0.017621 0.273763 -0.065930 3 O -0.005567 -0.065930 0.136917 Mulliken atomic spin densities: 1 1 Ag 0.744367 2 C 0.190212 3 O 0.065420 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Ag -0.059069 2 C 0.754174 3 O -0.695104 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.059069 2 C 0.754174 3 O -0.695104 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 434.4501 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5561 Y= -0.2463 Z= -0.4596 Tot= 0.7623 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.2301 YY= -30.5317 ZZ= -34.6919 XY= -0.0196 XZ= -1.3606 YZ= 0.0320 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2545 YY= 1.9529 ZZ= -2.2074 XY= -0.0196 XZ= -1.3606 YZ= 0.0320 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.2151 YYY= -0.8963 ZZZ= -77.4159 XYY= -4.1075 XXY= -0.3019 XXZ= -25.0935 XZZ= -10.8339 YZZ= -0.4361 YYZ= -20.4706 XYZ= -0.0179 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -60.5237 YYYY= -38.1628 ZZZZ= -508.3321 XXXY= -0.0623 XXXZ= -35.6429 YYYX= -0.0581 YYYZ= 0.2811 ZZZX= -57.3472 ZZZY= 0.0053 XXYY= -16.2805 XXZZ= -96.7079 YYZZ= -80.2968 XXYZ= 0.0814 YYXZ= -10.9468 ZZXY= -0.0709 N-N= 7.222179210493D+01 E-N=-7.232259957930D+02 KE= 1.666617702564D+02 Exact polarizability: 52.479 -0.151 51.270 7.440 -1.249 111.911 Approx polarizability: 67.726 -0.191 58.603 16.005 -1.674 169.609 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00018 -0.03204 -0.01143 -0.01069 2 C(13) 0.13987 157.24307 56.10823 52.45064 3 O(17) 0.02330 -14.12552 -5.04034 -4.71177 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.007756 0.011003 -0.018759 2 Atom 0.193242 -0.078258 -0.114984 3 Atom 0.291776 -0.226962 -0.064814 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000119 0.023182 -0.000153 2 Atom 0.002982 -0.067529 -0.000322 3 Atom 0.007229 -0.284761 -0.003939 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0322 0.699 0.249 0.233 -0.5018 0.0045 0.8650 1 Ag(107 Bbb 0.0110 -0.239 -0.085 -0.080 0.0000 1.0000 -0.0051 Bcc 0.0212 -0.460 -0.164 -0.153 0.8650 0.0026 0.5018 Baa -0.1291 -17.328 -6.183 -5.780 0.2051 -0.0058 0.9787 2 C(13) Bbb -0.0783 -10.505 -3.749 -3.504 -0.0090 0.9999 0.0078 Bcc 0.2074 27.834 9.932 9.284 0.9787 0.0104 -0.2050 Baa -0.2271 16.430 5.863 5.480 -0.0166 0.9999 -0.0048 3 O(17) Bbb -0.2225 16.099 5.745 5.370 0.4842 0.0122 0.8748 Bcc 0.4496 -32.529 -11.607 -10.851 0.8748 0.0122 -0.4844 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:17:58 2008, MaxMem= 1468006400 cpu: 2.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-2.18790555D-01-9.68869469D-02-1.80806260D-01 Polarizability= 5.24790173D+01-1.51347297D-01 5.12695197D+01 7.44046015D+00-1.24865137D+00 1.11911448D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000031704 0.000008352 0.000009653 2 6 0.000179912 -0.000260014 0.000136029 3 8 -0.000148208 0.000251662 -0.000145682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260014 RMS 0.000158524 Leave Link 716 at Mon Jun 2 10:17:58 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= 1. Leave Link 106 at Mon Jun 2 10:17:59 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 -0.0019 0.0000 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 72.2217921049 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= 1117. 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. The nuclear repulsion energy is now 72.2217921049 hartrees. 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) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7535 Leave Link 401 at Mon Jun 2 10:18:00 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 2554784. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467149272 LenX=1467149272 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -259.044862339556 DIIS: error= 1.00D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.044862339556 IErMin= 1 ErrMin= 1.00D-03 ErrMax= 1.00D-03 EMaxC= 1.00D-01 BMatC= 5.63D-05 BMatP= 5.63D-05 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.00D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 GapD= 0.107 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=4.48D-04 MaxDP=9.20D-03 OVMax= 2.04D-02 Cycle 2 Pass 1 IDiag 1: E= -259.044943735934 Delta-E= -0.000081396379 Rises=F Damp=F DIIS: error= 2.72D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.044943735934 IErMin= 2 ErrMin= 2.72D-04 ErrMax= 2.72D-04 EMaxC= 1.00D-01 BMatC= 1.28D-05 BMatP= 5.63D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.72D-03 Coeff-Com: 0.298D+00 0.702D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.298D+00 0.702D+00 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.20D-04 MaxDP=1.50D-03 DE=-8.14D-05 OVMax= 1.52D-03 Cycle 3 Pass 1 IDiag 1: E= -259.044953289286 Delta-E= -0.000009553351 Rises=F Damp=F DIIS: error= 4.78D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -259.044953289286 IErMin= 3 ErrMin= 4.78D-05 ErrMax= 4.78D-05 EMaxC= 1.00D-01 BMatC= 2.44D-07 BMatP= 1.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-01-0.670D-01 0.109D+01 Coeff: -0.184D-01-0.670D-01 0.109D+01 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.42D-05 MaxDP=4.95D-04 DE=-9.55D-06 OVMax= 1.50D-03 Cycle 4 Pass 1 IDiag 1: E= -259.044953802195 Delta-E= -0.000000512909 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.044953802195 IErMin= 4 ErrMin= 1.16D-05 ErrMax= 1.16D-05 EMaxC= 1.00D-01 BMatC= 3.79D-08 BMatP= 2.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-01-0.423D-01 0.118D+00 0.935D+00 Coeff: -0.107D-01-0.423D-01 0.118D+00 0.935D+00 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=1.69D-04 DE=-5.13D-07 OVMax= 5.80D-04 Cycle 5 Pass 1 IDiag 1: E= -259.044953858667 Delta-E= -0.000000056472 Rises=F Damp=F DIIS: error= 1.22D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.044953858667 IErMin= 4 ErrMin= 1.16D-05 ErrMax= 1.22D-05 EMaxC= 1.00D-01 BMatC= 3.22D-08 BMatP= 3.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D-02-0.156D-01-0.625D-01 0.545D+00 0.536D+00 Coeff: -0.286D-02-0.156D-01-0.625D-01 0.545D+00 0.536D+00 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.30D-06 MaxDP=6.08D-05 DE=-5.65D-08 OVMax= 2.15D-04 Cycle 6 Pass 1 IDiag 1: E= -259.044953875545 Delta-E= -0.000000016878 Rises=F Damp=F DIIS: error= 7.69D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.044953875545 IErMin= 6 ErrMin= 7.69D-06 ErrMax= 7.69D-06 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 3.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.367D-03-0.257D-02-0.743D-01 0.210D+00 0.381D+00 0.485D+00 Coeff: 0.367D-03-0.257D-02-0.743D-01 0.210D+00 0.381D+00 0.485D+00 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.62D-06 MaxDP=3.59D-05 DE=-1.69D-08 OVMax= 9.81D-05 Cycle 7 Pass 1 IDiag 1: E= -259.044953880451 Delta-E= -0.000000004907 Rises=F Damp=F DIIS: error= 3.50D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.044953880451 IErMin= 7 ErrMin= 3.50D-06 ErrMax= 3.50D-06 EMaxC= 1.00D-01 BMatC= 2.40D-09 BMatP= 1.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-02 0.742D-02-0.294D-01-0.144D+00-0.184D-01 0.347D+00 Coeff-Com: 0.835D+00 Coeff: 0.222D-02 0.742D-02-0.294D-01-0.144D+00-0.184D-01 0.347D+00 Coeff: 0.835D+00 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.18D-06 MaxDP=4.60D-05 DE=-4.91D-09 OVMax= 1.24D-04 Cycle 8 Pass 1 IDiag 1: E= -259.044953883138 Delta-E= -0.000000002687 Rises=F Damp=F DIIS: error= 1.79D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.044953883138 IErMin= 8 ErrMin= 1.79D-06 ErrMax= 1.79D-06 EMaxC= 1.00D-01 BMatC= 5.54D-10 BMatP= 2.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-02 0.513D-02-0.288D-02-0.127D+00-0.801D-01 0.116D+00 Coeff-Com: 0.484D+00 0.604D+00 Coeff: 0.131D-02 0.513D-02-0.288D-02-0.127D+00-0.801D-01 0.116D+00 Coeff: 0.484D+00 0.604D+00 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=9.64D-07 MaxDP=1.24D-05 DE=-2.69D-09 OVMax= 3.37D-05 Cycle 9 Pass 1 IDiag 1: E= -259.044953883498 Delta-E= -0.000000000360 Rises=F Damp=F DIIS: error= 5.41D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.044953883498 IErMin= 9 ErrMin= 5.41D-07 ErrMax= 5.41D-07 EMaxC= 1.00D-01 BMatC= 5.16D-11 BMatP= 5.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.441D-03-0.125D-02 0.104D-01 0.249D-01-0.126D-01-0.909D-01 Coeff-Com: -0.159D+00 0.148D+00 0.108D+01 Coeff: -0.441D-03-0.125D-02 0.104D-01 0.249D-01-0.126D-01-0.909D-01 Coeff: -0.159D+00 0.148D+00 0.108D+01 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.03D-07 MaxDP=5.23D-06 DE=-3.60D-10 OVMax= 8.89D-06 Cycle 10 Pass 1 IDiag 1: E= -259.044953883555 Delta-E= -0.000000000057 Rises=F Damp=F DIIS: error= 7.94D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.044953883555 IErMin=10 ErrMin= 7.94D-08 ErrMax= 7.94D-08 EMaxC= 1.00D-01 BMatC= 6.46D-13 BMatP= 5.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.870D-05-0.561D-05-0.161D-02-0.788D-03 0.513D-02 0.131D-01 Coeff-Com: 0.136D-01-0.488D-01-0.194D+00 0.121D+01 Coeff: 0.870D-05-0.561D-05-0.161D-02-0.788D-03 0.513D-02 0.131D-01 Coeff: 0.136D-01-0.488D-01-0.194D+00 0.121D+01 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.62D-08 MaxDP=7.40D-07 DE=-5.70D-11 OVMax= 1.53D-06 Cycle 11 Pass 1 IDiag 1: E= -259.044953883557 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.55D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -259.044953883557 IErMin=11 ErrMin= 1.55D-08 ErrMax= 1.55D-08 EMaxC= 1.00D-01 BMatC= 2.33D-14 BMatP= 6.46D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.866D-05 0.188D-04 0.710D-04-0.525D-03-0.686D-03 0.713D-03 Coeff-Com: 0.290D-02 0.383D-02 0.115D-03-0.201D+00 0.119D+01 Coeff: 0.866D-05 0.188D-04 0.710D-04-0.525D-03-0.686D-03 0.713D-03 Coeff: 0.290D-02 0.383D-02 0.115D-03-0.201D+00 0.119D+01 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.44D-08 MaxDP=2.65D-07 DE=-1.53D-12 OVMax= 6.03D-07 Cycle 12 Pass 1 IDiag 1: E= -259.044953883557 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.96D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -259.044953883557 IErMin=12 ErrMin= 2.96D-09 ErrMax= 2.96D-09 EMaxC= 1.00D-01 BMatC= 9.15D-16 BMatP= 2.33D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-05-0.352D-05 0.294D-04 0.132D-03 0.155D-04-0.570D-03 Coeff-Com: -0.967D-03 0.852D-03 0.561D-02 0.335D-02-0.245D+00 0.124D+01 Coeff: -0.201D-05-0.352D-05 0.294D-04 0.132D-03 0.155D-04-0.570D-03 Coeff: -0.967D-03 0.852D-03 0.561D-02 0.335D-02-0.245D+00 0.124D+01 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.67D-09 MaxDP=2.04D-08 DE=-1.71D-13 OVMax= 3.70D-08 SCF Done: E(UB+HF-LYP) = -259.044953884 A.U. after 12 cycles Convg = 0.1670D-08 -V/T = 2.5543 S**2 = 0.7535 KE= 1.666617702564D+02 PE=-7.232259957864D+02 EE= 2.252974795415D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 Leave Link 502 at Mon Jun 2 10:18:02 2008, MaxMem= 1468006400 cpu: 5.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 17 NBE= 16 NFC= 0 NFV= 0 NROrb= 40 NOA= 17 NOB= 16 NVA= 23 NVB= 24 Leave Link 801 at Mon Jun 2 10:18:02 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= 1117. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Mon Jun 2 10:18:03 2008, MaxMem= 1468006400 cpu: 2.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 3. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Jun 2 10:18:04 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 3. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1468006374. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Mon Jun 2 10:18:06 2008, MaxMem= 1468006400 cpu: 6.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: UHF 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= 1637276. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.37D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.524790D+02 2 0.151347D+00 0.512695D+02 3 0.744046D+01 0.124865D+01 0.111911D+03 Isotropic polarizability for W= 0.000000 71.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 10:18:08 2008, MaxMem= 1468006400 cpu: 3.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.25914 -10.34481 -3.62358 -2.26463 -2.26143 Alpha occ. eigenvalues -- -2.26060 -1.17583 -0.57564 -0.48267 -0.47106 Alpha occ. eigenvalues -- -0.43016 -0.35326 -0.35282 -0.34942 -0.34942 Alpha occ. eigenvalues -- -0.33228 -0.18130 Alpha virt. eigenvalues -- -0.07495 -0.07387 -0.01788 -0.00587 0.02258 Alpha virt. eigenvalues -- 0.08816 0.09156 0.12004 0.16239 0.26870 Alpha virt. eigenvalues -- 0.31013 0.48519 0.55226 0.55228 0.57116 Alpha virt. eigenvalues -- 0.59148 0.61660 0.67402 0.70231 0.72483 Alpha virt. eigenvalues -- 0.77528 1.33710 1.68449 Beta occ. eigenvalues -- -19.25664 -10.34184 -3.62233 -2.26412 -2.26056 Beta occ. eigenvalues -- -2.25981 -1.17087 -0.56947 -0.47026 -0.46844 Beta occ. eigenvalues -- -0.41905 -0.34931 -0.34857 -0.34551 -0.34545 Beta occ. eigenvalues -- -0.32535 Beta virt. eigenvalues -- -0.11749 -0.06869 -0.05196 -0.00680 0.00275 Beta virt. eigenvalues -- 0.02641 0.09701 0.10224 0.13140 0.16835 Beta virt. eigenvalues -- 0.27633 0.31210 0.49378 0.56549 0.56555 Beta virt. eigenvalues -- 0.57844 0.60230 0.62180 0.68115 0.70949 Beta virt. eigenvalues -- 0.72787 0.78574 1.34283 1.68751 Condensed to atoms (all electrons): 1 2 3 1 Ag 18.809464 0.167751 -0.016501 2 C 0.167751 5.248101 0.533723 3 O -0.016501 0.533723 7.572488 Mulliken atomic charges: 1 1 Ag 0.039286 2 C 0.050424 3 O -0.089710 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.039286 2 C 0.050424 3 O -0.089710 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Ag 0.767555 -0.017621 -0.005567 2 C -0.017621 0.273763 -0.065930 3 O -0.005567 -0.065930 0.136917 Mulliken atomic spin densities: 1 1 Ag 0.744367 2 C 0.190212 3 O 0.065420 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Ag -0.059069 2 C 0.754174 3 O -0.695104 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.059069 2 C 0.754174 3 O -0.695104 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 434.4501 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5561 Y= 0.2463 Z= -0.4596 Tot= 0.7623 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.2301 YY= -30.5317 ZZ= -34.6919 XY= 0.0196 XZ= -1.3606 YZ= -0.0320 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2545 YY= 1.9529 ZZ= -2.2074 XY= 0.0196 XZ= -1.3606 YZ= -0.0320 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.2151 YYY= 0.8963 ZZZ= -77.4159 XYY= -4.1075 XXY= 0.3019 XXZ= -25.0935 XZZ= -10.8339 YZZ= 0.4361 YYZ= -20.4706 XYZ= 0.0179 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -60.5237 YYYY= -38.1628 ZZZZ= -508.3321 XXXY= 0.0623 XXXZ= -35.6429 YYYX= 0.0581 YYYZ= -0.2811 ZZZX= -57.3472 ZZZY= -0.0053 XXYY= -16.2805 XXZZ= -96.7079 YYZZ= -80.2968 XXYZ= -0.0814 YYXZ= -10.9468 ZZXY= 0.0709 N-N= 7.222179210493D+01 E-N=-7.232259957930D+02 KE= 1.666617702564D+02 Exact polarizability: 52.479 0.151 51.270 7.440 1.249 111.911 Approx polarizability: 67.726 0.191 58.603 16.005 1.674 169.609 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00018 -0.03204 -0.01143 -0.01069 2 C(13) 0.13987 157.24307 56.10823 52.45064 3 O(17) 0.02330 -14.12552 -5.04034 -4.71177 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.007756 0.011003 -0.018759 2 Atom 0.193242 -0.078258 -0.114984 3 Atom 0.291776 -0.226962 -0.064814 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000119 0.023182 0.000153 2 Atom -0.002982 -0.067529 0.000322 3 Atom -0.007229 -0.284761 0.003939 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0322 0.699 0.249 0.233 -0.5018 -0.0045 0.8650 1 Ag(107 Bbb 0.0110 -0.239 -0.085 -0.080 0.0000 1.0000 0.0051 Bcc 0.0212 -0.460 -0.164 -0.153 0.8650 -0.0026 0.5018 Baa -0.1291 -17.328 -6.183 -5.780 0.2051 0.0058 0.9787 2 C(13) Bbb -0.0783 -10.505 -3.749 -3.504 0.0090 0.9999 -0.0078 Bcc 0.2074 27.834 9.932 9.284 0.9787 -0.0104 -0.2050 Baa -0.2271 16.430 5.863 5.480 0.0166 0.9999 0.0048 3 O(17) Bbb -0.2225 16.099 5.745 5.370 0.4842 -0.0122 0.8748 Bcc 0.4496 -32.529 -11.607 -10.851 0.8748 -0.0122 -0.4844 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:18:09 2008, MaxMem= 1468006400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-2.18790555D-01 9.68869469D-02-1.80806260D-01 Polarizability= 5.24790173D+01 1.51347280D-01 5.12695197D+01 7.44046016D+00 1.24865138D+00 1.11911448D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000031704 -0.000008352 0.000009653 2 6 0.000179912 0.000260014 0.000136029 3 8 -0.000148208 -0.000251662 -0.000145682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260014 RMS 0.000158524 Leave Link 716 at Mon Jun 2 10:18:09 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Leave Link 106 at Mon Jun 2 10:18:09 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 72.2217921049 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 10:18:09 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= 1117. 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 10:18:10 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 72.3361097106 hartrees. Leave Link 303 at Mon Jun 2 10:18:10 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. of initial guess= 0.7535 Leave Link 401 at Mon Jun 2 10:18:11 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 2554784. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467149272 LenX=1467149272 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -259.045206243444 DIIS: error= 1.69D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.045206243444 IErMin= 1 ErrMin= 1.69D-03 ErrMax= 1.69D-03 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 1.08D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.69D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.101 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 GapD= 0.101 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.12D-03 MaxDP=1.14D-02 OVMax= 4.72D-02 Cycle 2 Pass 1 IDiag 1: E= -259.045219295770 Delta-E= -0.000013052326 Rises=F Damp=F DIIS: error= 1.59D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.045219295770 IErMin= 2 ErrMin= 1.59D-03 ErrMax= 1.59D-03 EMaxC= 1.00D-01 BMatC= 5.20D-04 BMatP= 1.08D-04 IDIUse=3 WtCom= 2.00D-01 WtEn= 8.00D-01 Coeff-Com: 0.738D+00 0.262D+00 Coeff-En: 0.478D+00 0.522D+00 Coeff: 0.530D+00 0.470D+00 Gap= 0.105 Goal= None Shift= 0.000 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=5.17D-04 MaxDP=6.04D-03 DE=-1.31D-05 OVMax= 1.78D-02 Cycle 3 Pass 1 IDiag 1: E= -259.045365369439 Delta-E= -0.000146073669 Rises=F Damp=F DIIS: error= 1.04D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -259.045365369439 IErMin= 3 ErrMin= 1.04D-03 ErrMax= 1.04D-03 EMaxC= 1.00D-01 BMatC= 1.95D-04 BMatP= 1.08D-04 IDIUse=3 WtCom= 2.36D-01 WtEn= 7.64D-01 Coeff-Com: 0.276D+00 0.304D+00 0.420D+00 Coeff-En: 0.000D+00 0.185D+00 0.815D+00 Coeff: 0.653D-01 0.213D+00 0.721D+00 Gap= 0.105 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.39D-04 MaxDP=3.81D-03 DE=-1.46D-04 OVMax= 4.23D-03 Cycle 4 Pass 1 IDiag 1: E= -259.045350466363 Delta-E= 0.000014903076 Rises=F Damp=F DIIS: error= 1.42D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -259.045365369439 IErMin= 3 ErrMin= 1.04D-03 ErrMax= 1.42D-03 EMaxC= 1.00D-01 BMatC= 2.77D-04 BMatP= 1.08D-04 IDIUse=3 WtCom= 2.10D-01 WtEn= 7.90D-01 Coeff-Com: 0.901D-01 0.125D+00 0.492D+00 0.292D+00 Coeff-En: 0.000D+00 0.000D+00 0.557D+00 0.443D+00 Coeff: 0.189D-01 0.263D-01 0.544D+00 0.411D+00 Gap= 0.105 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.42D-04 MaxDP=2.15D-03 DE= 1.49D-05 OVMax= 2.70D-03 Cycle 5 Pass 1 IDiag 1: E= -259.045402964883 Delta-E= -0.000052498520 Rises=F Damp=F DIIS: error= 1.81D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.045402964883 IErMin= 5 ErrMin= 1.81D-04 ErrMax= 1.81D-04 EMaxC= 1.00D-01 BMatC= 9.14D-06 BMatP= 1.08D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-03 Coeff-Com: 0.732D-02-0.332D-01 0.256D+00 0.244D+00 0.525D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.731D-02-0.331D-01 0.256D+00 0.244D+00 0.526D+00 Gap= 0.105 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=4.58D-05 MaxDP=5.28D-04 DE=-5.25D-05 OVMax= 1.19D-03 Cycle 6 Pass 1 IDiag 1: E= -259.045406245849 Delta-E= -0.000003280966 Rises=F Damp=F DIIS: error= 3.38D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.045406245849 IErMin= 6 ErrMin= 3.38D-05 ErrMax= 3.38D-05 EMaxC= 1.00D-01 BMatC= 2.80D-07 BMatP= 9.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-01-0.576D-01 0.572D-02 0.590D-01 0.239D+00 0.770D+00 Coeff: -0.157D-01-0.576D-01 0.572D-02 0.590D-01 0.239D+00 0.770D+00 Gap= 0.105 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.38D-05 MaxDP=1.33D-04 DE=-3.28D-06 OVMax= 2.93D-04 Cycle 7 Pass 1 IDiag 1: E= -259.045406399483 Delta-E= -0.000000153634 Rises=F Damp=F DIIS: error= 7.87D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.045406399483 IErMin= 7 ErrMin= 7.87D-06 ErrMax= 7.87D-06 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 2.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.394D-02 0.140D-01-0.259D-01-0.378D-01-0.118D+00-0.162D+00 Coeff-Com: 0.133D+01 Coeff: 0.394D-02 0.140D-01-0.259D-01-0.378D-01-0.118D+00-0.162D+00 Coeff: 0.133D+01 Gap= 0.105 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=5.98D-06 MaxDP=7.49D-05 DE=-1.54D-07 OVMax= 1.40D-04 Cycle 8 Pass 1 IDiag 1: E= -259.045406412437 Delta-E= -0.000000012954 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.045406412437 IErMin= 8 ErrMin= 1.04D-06 ErrMax= 1.04D-06 EMaxC= 1.00D-01 BMatC= 1.49D-10 BMatP= 1.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D-03 0.693D-03 0.285D-02 0.196D-02 0.538D-02-0.518D-02 Coeff-Com: -0.157D+00 0.115D+01 Coeff: 0.152D-03 0.693D-03 0.285D-02 0.196D-02 0.538D-02-0.518D-02 Coeff: -0.157D+00 0.115D+01 Gap= 0.105 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=6.26D-07 MaxDP=8.55D-06 DE=-1.30D-08 OVMax= 1.38D-05 Cycle 9 Pass 1 IDiag 1: E= -259.045406412659 Delta-E= -0.000000000222 Rises=F Damp=F DIIS: error= 2.73D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.045406412659 IErMin= 9 ErrMin= 2.73D-07 ErrMax= 2.73D-07 EMaxC= 1.00D-01 BMatC= 1.62D-11 BMatP= 1.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-03-0.569D-03 0.122D-02 0.173D-02 0.607D-02 0.947D-02 Coeff-Com: -0.664D-01-0.161D-01 0.106D+01 Coeff: -0.197D-03-0.569D-03 0.122D-02 0.173D-02 0.607D-02 0.947D-02 Coeff: -0.664D-01-0.161D-01 0.106D+01 Gap= 0.105 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.33D-07 MaxDP=1.52D-06 DE=-2.22D-10 OVMax= 3.26D-06 Cycle 10 Pass 1 IDiag 1: E= -259.045406412672 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 7.67D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.045406412672 IErMin=10 ErrMin= 7.67D-08 ErrMax= 7.67D-08 EMaxC= 1.00D-01 BMatC= 4.65D-13 BMatP= 1.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-05 0.331D-04-0.235D-03-0.253D-03-0.738D-03-0.745D-03 Coeff-Com: 0.121D-01-0.511D-01-0.503D-01 0.109D+01 Coeff: 0.256D-05 0.331D-04-0.235D-03-0.253D-03-0.738D-03-0.745D-03 Coeff: 0.121D-01-0.511D-01-0.503D-01 0.109D+01 Gap= 0.105 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=3.02D-08 MaxDP=4.10D-07 DE=-1.34D-11 OVMax= 6.49D-07 Cycle 11 Pass 1 IDiag 1: E= -259.045406412673 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.94D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -259.045406412673 IErMin=11 ErrMin= 2.94D-08 ErrMax= 2.94D-08 EMaxC= 1.00D-01 BMatC= 6.07D-14 BMatP= 4.65D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-04 0.239D-04-0.377D-04-0.626D-04-0.269D-03-0.506D-03 Coeff-Com: 0.298D-02 0.759D-02-0.745D-01-0.173D+00 0.124D+01 Coeff: 0.117D-04 0.239D-04-0.377D-04-0.626D-04-0.269D-03-0.506D-03 Coeff: 0.298D-02 0.759D-02-0.745D-01-0.173D+00 0.124D+01 Gap= 0.105 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=1.51D-07 DE=-6.82D-13 OVMax= 2.56D-07 Cycle 12 Pass 1 IDiag 1: E= -259.045406412673 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.32D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -259.045406412673 IErMin=12 ErrMin= 1.32D-08 ErrMax= 1.32D-08 EMaxC= 1.00D-01 BMatC= 1.06D-14 BMatP= 6.07D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-05-0.923D-05 0.369D-04 0.405D-04 0.133D-03 0.146D-03 Coeff-Com: -0.194D-02 0.572D-02 0.176D-01-0.127D+00-0.137D+00 0.124D+01 Coeff: -0.133D-05-0.923D-05 0.369D-04 0.405D-04 0.133D-03 0.146D-03 Coeff: -0.194D-02 0.572D-02 0.176D-01-0.127D+00-0.137D+00 0.124D+01 Gap= 0.105 Goal= None Shift= 0.000 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=4.46D-09 MaxDP=8.66D-08 DE= 1.71D-13 OVMax= 1.10D-07 SCF Done: E(UB+HF-LYP) = -259.045406413 A.U. after 12 cycles Convg = 0.4464D-08 -V/T = 2.5542 S**2 = 0.7538 KE= 1.666747696741D+02 PE=-7.234153394288D+02 EE= 2.253590536315D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7538, after 0.7500 Leave Link 502 at Mon Jun 2 10:18:12 2008, MaxMem= 1468006400 cpu: 5.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 17 NBE= 16 NFC= 0 NFV= 0 NROrb= 40 NOA= 17 NOB= 16 NVA= 23 NVB= 24 Leave Link 801 at Mon Jun 2 10:18:13 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= 1117. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Mon Jun 2 10:18:14 2008, MaxMem= 1468006400 cpu: 1.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 3. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Jun 2 10:18:14 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 3. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1468006374. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Mon Jun 2 10:18:16 2008, MaxMem= 1468006400 cpu: 6.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: UHF 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= 1637276. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 7.60D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.511014D+02 2 0.000000D+00 0.499767D+02 3 0.713455D+01 0.000000D+00 0.112310D+03 Isotropic polarizability for W= 0.000000 71.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 10:18:18 2008, MaxMem= 1468006400 cpu: 3.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.26005 -10.34577 -3.62496 -2.26605 -2.26283 Alpha occ. eigenvalues -- -2.26199 -1.17764 -0.57857 -0.48544 -0.47351 Alpha occ. eigenvalues -- -0.43221 -0.35465 -0.35421 -0.35080 -0.35080 Alpha occ. eigenvalues -- -0.33381 -0.18188 Alpha virt. eigenvalues -- -0.07647 -0.07613 -0.01764 -0.00551 0.02320 Alpha virt. eigenvalues -- 0.08859 0.09168 0.12275 0.15927 0.26542 Alpha virt. eigenvalues -- 0.30682 0.48165 0.55129 0.55131 0.56759 Alpha virt. eigenvalues -- 0.58993 0.61287 0.67246 0.69962 0.72078 Alpha virt. eigenvalues -- 0.77321 1.33496 1.68067 Beta occ. eigenvalues -- -19.25729 -10.34261 -3.62375 -2.26557 -2.26199 Beta occ. eigenvalues -- -2.26123 -1.17217 -0.57183 -0.47159 -0.47064 Beta occ. eigenvalues -- -0.42060 -0.35076 -0.34999 -0.34692 -0.34686 Beta occ. eigenvalues -- -0.32679 Beta virt. eigenvalues -- -0.11774 -0.07053 -0.05270 -0.00671 0.00302 Beta virt. eigenvalues -- 0.02696 0.09723 0.10206 0.13348 0.16537 Beta virt. eigenvalues -- 0.27373 0.30889 0.49059 0.56438 0.56445 Beta virt. eigenvalues -- 0.57473 0.60055 0.61843 0.67978 0.70693 Beta virt. eigenvalues -- 0.72396 0.78400 1.34059 1.68399 Condensed to atoms (all electrons): 1 2 3 1 Ag 18.781699 0.171689 -0.017569 2 C 0.171689 5.263917 0.527532 3 O -0.017569 0.527532 7.591081 Mulliken atomic charges: 1 1 Ag 0.064182 2 C 0.036862 3 O -0.101044 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.064182 2 C 0.036862 3 O -0.101044 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Ag 0.739201 -0.014782 -0.006093 2 C -0.014782 0.298843 -0.074739 3 O -0.006093 -0.074739 0.153183 Mulliken atomic spin densities: 1 1 Ag 0.718326 2 C 0.209322 3 O 0.072352 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Ag -0.039094 2 C 0.774474 3 O -0.735380 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.039094 2 C 0.774474 3 O -0.735380 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 434.7590 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5915 Y= 0.0000 Z= -1.0013 Tot= 1.1630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.1835 YY= -30.4041 ZZ= -35.2815 XY= 0.0000 XZ= -1.4555 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4396 YY= 2.2190 ZZ= -2.6585 XY= 0.0000 XZ= -1.4555 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.3025 YYY= 0.0000 ZZZ= -81.3896 XYY= -4.1257 XXY= 0.0000 XXZ= -25.7317 XZZ= -11.1258 YZZ= 0.0000 YYZ= -20.9024 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -59.9635 YYYY= -37.3286 ZZZZ= -515.9556 XXXY= 0.0000 XXXZ= -35.8968 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -58.4233 ZZZY= 0.0000 XXYY= -16.0399 XXZZ= -97.1877 YYZZ= -80.1462 XXYZ= 0.0000 YYXZ= -10.9949 ZZXY= 0.0000 N-N= 7.233610971062D+01 E-N=-7.234153392524D+02 KE= 1.666747696741D+02 Exact polarizability: 51.101 0.000 49.977 7.135 0.000 112.310 Approx polarizability: 66.076 0.000 57.176 15.641 0.000 173.614 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00018 -0.03293 -0.01175 -0.01099 2 C(13) 0.14026 157.68300 56.26521 52.59739 3 O(17) 0.02550 -15.46090 -5.51683 -5.15720 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.006870 0.010110 -0.016980 2 Atom 0.206914 -0.087912 -0.119002 3 Atom 0.309056 -0.248008 -0.061048 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.024143 0.000000 2 Atom 0.000000 -0.082923 0.000000 3 Atom 0.000000 -0.316744 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0320 0.694 0.248 0.231 -0.5278 0.0000 0.8494 1 Ag(107 Bbb 0.0101 -0.219 -0.078 -0.073 0.0000 1.0000 0.0000 Bcc 0.0219 -0.475 -0.169 -0.158 0.8494 0.0000 0.5278 Baa -0.1389 -18.637 -6.650 -6.217 0.2332 0.0000 0.9724 2 C(13) Bbb -0.0879 -11.797 -4.209 -3.935 0.0000 1.0000 0.0000 Bcc 0.2268 30.434 10.860 10.152 0.9724 0.0000 -0.2332 Baa -0.2480 17.946 6.403 5.986 0.0000 1.0000 0.0000 3 O(17) Bbb -0.2428 17.571 6.270 5.861 0.4978 0.0000 0.8673 Bcc 0.4908 -35.517 -12.673 -11.847 0.8673 0.0000 -0.4978 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:18:19 2008, MaxMem= 1468006400 cpu: 2.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-2.32729224D-01 1.13572334D-12-3.93947885D-01 Polarizability= 5.11014407D+01-9.63442531D-09 4.99766882D+01 7.13455178D+00 1.27814436D-08 1.12309877D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000250459 0.000000000 0.000496611 2 6 -0.004180690 0.000000000 -0.003568225 3 8 0.003930231 0.000000000 0.003071614 ------------------------------------------------------------------- Cartesian Forces: Max 0.004180690 RMS 0.002481068 Leave Link 716 at Mon Jun 2 10:18:19 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 10:18:19 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 72.2217921049 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 10:18:20 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= 1117. 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 10:18:20 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 72.1074744992 hartrees. Leave Link 303 at Mon Jun 2 10:18:21 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. of initial guess= 0.7535 Leave Link 401 at Mon Jun 2 10:18:21 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 2554784. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467149272 LenX=1467149272 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -259.044518435668 DIIS: error= 1.69D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.044518435668 IErMin= 1 ErrMin= 1.69D-03 ErrMax= 1.69D-03 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 1.08D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.69D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.113 Goal= None Shift= 0.000 Gap= 0.207 Goal= None Shift= 0.000 GapD= 0.113 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.07D-03 MaxDP=1.09D-02 OVMax= 4.49D-02 Cycle 2 Pass 1 IDiag 1: E= -259.044558892346 Delta-E= -0.000040456678 Rises=F Damp=F DIIS: error= 1.36D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.044558892346 IErMin= 2 ErrMin= 1.36D-03 ErrMax= 1.36D-03 EMaxC= 1.00D-01 BMatC= 4.60D-04 BMatP= 1.08D-04 IDIUse=3 WtCom= 2.13D-01 WtEn= 7.87D-01 Coeff-Com: 0.724D+00 0.276D+00 Coeff-En: 0.421D+00 0.579D+00 Coeff: 0.486D+00 0.514D+00 Gap= 0.108 Goal= None Shift= 0.000 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=4.87D-04 MaxDP=4.81D-03 DE=-4.05D-05 OVMax= 1.58D-02 Cycle 3 Pass 1 IDiag 1: E= -259.044663356520 Delta-E= -0.000104464174 Rises=F Damp=F DIIS: error= 1.25D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -259.044663356520 IErMin= 3 ErrMin= 1.25D-03 ErrMax= 1.25D-03 EMaxC= 1.00D-01 BMatC= 2.64D-04 BMatP= 1.08D-04 IDIUse=3 WtCom= 2.20D-01 WtEn= 7.80D-01 Coeff-Com: 0.278D+00 0.341D+00 0.380D+00 Coeff-En: 0.000D+00 0.273D+00 0.727D+00 Coeff: 0.614D-01 0.288D+00 0.651D+00 Gap= 0.108 Goal= None Shift= 0.000 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=2.40D-04 MaxDP=3.94D-03 DE=-1.04D-04 OVMax= 4.40D-03 Cycle 4 Pass 1 IDiag 1: E= -259.044667801558 Delta-E= -0.000004445038 Rises=F Damp=F DIIS: error= 1.36D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.044667801558 IErMin= 3 ErrMin= 1.25D-03 ErrMax= 1.36D-03 EMaxC= 1.00D-01 BMatC= 2.44D-04 BMatP= 1.08D-04 IDIUse=3 WtCom= 2.13D-01 WtEn= 7.87D-01 Coeff-Com: 0.839D-01 0.160D+00 0.448D+00 0.307D+00 Coeff-En: 0.000D+00 0.000D+00 0.484D+00 0.516D+00 Coeff: 0.179D-01 0.343D-01 0.476D+00 0.471D+00 Gap= 0.109 Goal= None Shift= 0.000 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.60D-04 MaxDP=2.55D-03 DE=-4.45D-06 OVMax= 3.36D-03 Cycle 5 Pass 1 IDiag 1: E= -259.044713254119 Delta-E= -0.000045452561 Rises=F Damp=F DIIS: error= 1.85D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.044713254119 IErMin= 5 ErrMin= 1.85D-04 ErrMax= 1.85D-04 EMaxC= 1.00D-01 BMatC= 1.28D-05 BMatP= 1.08D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.85D-03 Coeff-Com: 0.718D-02-0.186D-01 0.232D+00 0.292D+00 0.488D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.181D-01 0.982D+00 Coeff: 0.717D-02-0.186D-01 0.232D+00 0.291D+00 0.489D+00 Gap= 0.108 Goal= None Shift= 0.000 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=5.46D-05 MaxDP=6.08D-04 DE=-4.55D-05 OVMax= 1.45D-03 Cycle 6 Pass 1 IDiag 1: E= -259.044717761981 Delta-E= -0.000004507862 Rises=F Damp=F DIIS: error= 3.47D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.044717761981 IErMin= 6 ErrMin= 3.47D-05 ErrMax= 3.47D-05 EMaxC= 1.00D-01 BMatC= 2.62D-07 BMatP= 1.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-01-0.581D-01 0.557D-02 0.780D-01 0.228D+00 0.761D+00 Coeff: -0.144D-01-0.581D-01 0.557D-02 0.780D-01 0.228D+00 0.761D+00 Gap= 0.108 Goal= None Shift= 0.000 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.36D-05 MaxDP=1.32D-04 DE=-4.51D-06 OVMax= 2.77D-04 Cycle 7 Pass 1 IDiag 1: E= -259.044717907182 Delta-E= -0.000000145201 Rises=F Damp=F DIIS: error= 8.23D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.044717907182 IErMin= 7 ErrMin= 8.23D-06 ErrMax= 8.23D-06 EMaxC= 1.00D-01 BMatC= 9.53D-09 BMatP= 2.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.384D-02 0.138D-01-0.247D-01-0.502D-01-0.115D+00-0.180D+00 Coeff-Com: 0.135D+01 Coeff: 0.384D-02 0.138D-01-0.247D-01-0.502D-01-0.115D+00-0.180D+00 Coeff: 0.135D+01 Gap= 0.108 Goal= None Shift= 0.000 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=6.17D-06 MaxDP=8.11D-05 DE=-1.45D-07 OVMax= 1.42D-04 Cycle 8 Pass 1 IDiag 1: E= -259.044717920878 Delta-E= -0.000000013696 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.044717920878 IErMin= 8 ErrMin= 1.17D-06 ErrMax= 1.17D-06 EMaxC= 1.00D-01 BMatC= 1.91D-10 BMatP= 9.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-03 0.111D-02 0.318D-02 0.293D-02 0.532D-02-0.369D-02 Coeff-Com: -0.177D+00 0.117D+01 Coeff: 0.169D-03 0.111D-02 0.318D-02 0.293D-02 0.532D-02-0.369D-02 Coeff: -0.177D+00 0.117D+01 Gap= 0.108 Goal= None Shift= 0.000 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=6.95D-07 MaxDP=9.91D-06 DE=-1.37D-08 OVMax= 1.56D-05 Cycle 9 Pass 1 IDiag 1: E= -259.044717921157 Delta-E= -0.000000000278 Rises=F Damp=F DIIS: error= 2.88D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.044717921157 IErMin= 9 ErrMin= 2.88D-07 ErrMax= 2.88D-07 EMaxC= 1.00D-01 BMatC= 1.51D-11 BMatP= 1.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-03-0.587D-03 0.103D-02 0.221D-02 0.552D-02 0.100D-01 Coeff-Com: -0.602D-01-0.417D-01 0.108D+01 Coeff: -0.195D-03-0.587D-03 0.103D-02 0.221D-02 0.552D-02 0.100D-01 Coeff: -0.602D-01-0.417D-01 0.108D+01 Gap= 0.108 Goal= None Shift= 0.000 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=1.68D-06 DE=-2.78D-10 OVMax= 3.42D-06 Cycle 10 Pass 1 IDiag 1: E= -259.044717921171 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.044717921171 IErMin=10 ErrMin= 1.01D-07 ErrMax= 1.01D-07 EMaxC= 1.00D-01 BMatC= 7.10D-13 BMatP= 1.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.891D-05 0.257D-04-0.289D-03-0.443D-03-0.964D-03-0.140D-02 Coeff-Com: 0.162D-01-0.531D-01-0.969D-01 0.114D+01 Coeff: 0.891D-05 0.257D-04-0.289D-03-0.443D-03-0.964D-03-0.140D-02 Coeff: 0.162D-01-0.531D-01-0.969D-01 0.114D+01 Gap= 0.108 Goal= None Shift= 0.000 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=3.65D-08 MaxDP=5.12D-07 DE=-1.41D-11 OVMax= 7.17D-07 Cycle 11 Pass 1 IDiag 1: E= -259.044717921172 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.49D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -259.044717921172 IErMin=11 ErrMin= 3.49D-08 ErrMax= 3.49D-08 EMaxC= 1.00D-01 BMatC= 1.12D-13 BMatP= 7.10D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-04 0.361D-04-0.166D-04-0.817D-04-0.260D-03-0.559D-03 Coeff-Com: 0.228D-02 0.145D-01-0.958D-01-0.254D+00 0.133D+01 Coeff: 0.153D-04 0.361D-04-0.166D-04-0.817D-04-0.260D-03-0.559D-03 Coeff: 0.228D-02 0.145D-01-0.958D-01-0.254D+00 0.133D+01 Gap= 0.108 Goal= None Shift= 0.000 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.64D-08 MaxDP=2.57D-07 DE=-1.31D-12 OVMax= 3.75D-07 Cycle 12 Pass 1 IDiag 1: E= -259.044717921172 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.38D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -259.044717921172 IErMin=12 ErrMin= 1.38D-08 ErrMax= 1.38D-08 EMaxC= 1.00D-01 BMatC= 1.22D-14 BMatP= 1.12D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-05-0.717D-05 0.375D-04 0.612D-04 0.140D-03 0.208D-03 Coeff-Com: -0.223D-02 0.610D-02 0.203D-01-0.141D+00-0.584D-01 0.118D+01 Coeff: -0.150D-05-0.717D-05 0.375D-04 0.612D-04 0.140D-03 0.208D-03 Coeff: -0.223D-02 0.610D-02 0.203D-01-0.141D+00-0.584D-01 0.118D+01 Gap= 0.108 Goal= None Shift= 0.000 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=5.64D-09 MaxDP=1.06D-07 DE= 0.00D+00 OVMax= 1.37D-07 SCF Done: E(UB+HF-LYP) = -259.044717921 A.U. after 12 cycles Convg = 0.5643D-08 -V/T = 2.5544 S**2 = 0.7532 KE= 1.666494436156D+02 PE=-7.230393678333D+02 EE= 2.252377317972D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7532, after 0.7500 Leave Link 502 at Mon Jun 2 10:18:23 2008, MaxMem= 1468006400 cpu: 5.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 17 NBE= 16 NFC= 0 NFV= 0 NROrb= 40 NOA= 17 NOB= 16 NVA= 23 NVB= 24 Leave Link 801 at Mon Jun 2 10:18:23 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= 1117. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Mon Jun 2 10:18:24 2008, MaxMem= 1468006400 cpu: 1.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 3. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Jun 2 10:18:25 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 3. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1468006374. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Mon Jun 2 10:18:27 2008, MaxMem= 1468006400 cpu: 6.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: UHF 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= 1637276. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 8.52D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.537866D+02 2 0.000000D+00 0.524715D+02 3 0.769463D+01 0.000000D+00 0.111160D+03 Isotropic polarizability for W= 0.000000 72.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 10:18:29 2008, MaxMem= 1468006400 cpu: 4.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.25795 -10.34352 -3.62229 -2.26330 -2.26014 Alpha occ. eigenvalues -- -2.25931 -1.17376 -0.57250 -0.47973 -0.46838 Alpha occ. eigenvalues -- -0.42795 -0.35196 -0.35150 -0.34816 -0.34815 Alpha occ. eigenvalues -- -0.33080 -0.18080 Alpha virt. eigenvalues -- -0.07249 -0.07223 -0.01812 -0.00616 0.02167 Alpha virt. eigenvalues -- 0.08792 0.09172 0.11708 0.16557 0.27205 Alpha virt. eigenvalues -- 0.31355 0.48882 0.55314 0.55319 0.57474 Alpha virt. eigenvalues -- 0.59301 0.62052 0.67569 0.70520 0.72901 Alpha virt. eigenvalues -- 0.77743 1.33930 1.68850 Beta occ. eigenvalues -- -19.25570 -10.34074 -3.62101 -2.26275 -2.25924 Beta occ. eigenvalues -- -2.25850 -1.16928 -0.56685 -0.46865 -0.46599 Beta occ. eigenvalues -- -0.41734 -0.34796 -0.34725 -0.34422 -0.34416 Beta occ. eigenvalues -- -0.32394 Beta virt. eigenvalues -- -0.11722 -0.06664 -0.05109 -0.00691 0.00251 Beta virt. eigenvalues -- 0.02564 0.09692 0.10256 0.12913 0.17140 Beta virt. eigenvalues -- 0.27906 0.31543 0.49704 0.56647 0.56654 Beta virt. eigenvalues -- 0.58219 0.60402 0.62538 0.68264 0.71221 Beta virt. eigenvalues -- 0.73192 0.78757 1.34513 1.69125 Condensed to atoms (all electrons): 1 2 3 1 Ag 18.834971 0.164719 -0.015482 2 C 0.164719 5.232979 0.539489 3 O -0.015482 0.539489 7.554598 Mulliken atomic charges: 1 1 Ag 0.015792 2 C 0.062813 3 O -0.078605 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.015792 2 C 0.062813 3 O -0.078605 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Ag 0.793202 -0.019687 -0.005087 2 C -0.019687 0.250143 -0.057767 3 O -0.005087 -0.057767 0.121737 Mulliken atomic spin densities: 1 1 Ag 0.768429 2 C 0.172688 3 O 0.058883 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Ag -0.075841 2 C 0.729494 3 O -0.653653 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.075841 2 C 0.729494 3 O -0.653653 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 434.1618 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5201 Y= 0.0000 Z= 0.0734 Tot= 0.5252 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.2728 YY= -30.6366 ZZ= -34.1564 XY= 0.0000 XZ= -1.2670 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0825 YY= 1.7187 ZZ= -1.8012 XY= 0.0000 XZ= -1.2670 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.1234 YYY= 0.0000 ZZZ= -73.5044 XYY= -4.0873 XXY= 0.0000 XXZ= -24.4553 XZZ= -10.5429 YZZ= 0.0000 YYZ= -20.0319 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -61.0530 YYYY= -38.7844 ZZZZ= -501.3264 XXXY= 0.0000 XXXZ= -35.3911 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -56.2796 ZZZY= 0.0000 XXYY= -16.4799 XXZZ= -96.3054 YYZZ= -80.4658 XXYZ= 0.0000 YYXZ= -10.8978 ZZXY= 0.0000 N-N= 7.210747449924D+01 E-N=-7.230393680148D+02 KE= 1.666494436156D+02 Exact polarizability: 53.787 0.000 52.471 7.695 0.000 111.160 Approx polarizability: 69.279 0.000 59.937 16.269 0.000 164.855 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00017 -0.03117 -0.01112 -0.01040 2 C(13) 0.13893 156.17938 55.72868 52.09583 3 O(17) 0.02124 -12.87579 -4.59440 -4.29490 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.008532 0.011655 -0.020187 2 Atom 0.179680 -0.069565 -0.110116 3 Atom 0.274746 -0.207387 -0.067359 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.022221 0.000000 2 Atom 0.000000 -0.053732 0.000000 3 Atom 0.000000 -0.254796 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0323 0.700 0.250 0.234 -0.4781 0.0000 0.8783 1 Ag(107 Bbb 0.0117 -0.253 -0.090 -0.084 0.0000 1.0000 0.0000 Bcc 0.0206 -0.448 -0.160 -0.149 0.8783 0.0000 0.4781 Baa -0.1198 -16.070 -5.734 -5.360 0.1766 0.0000 0.9843 2 C(13) Bbb -0.0696 -9.335 -3.331 -3.114 0.0000 1.0000 0.0000 Bcc 0.1893 25.405 9.065 8.474 0.9843 0.0000 -0.1766 Baa -0.2074 15.006 5.355 5.006 0.0000 1.0000 0.0000 3 O(17) Bbb -0.2032 14.703 5.246 4.904 0.4704 0.0000 0.8824 Bcc 0.4106 -29.709 -10.601 -9.910 0.8824 0.0000 -0.4704 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:18:30 2008, MaxMem= 1468006400 cpu: 2.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-2.04607569D-01 1.65192078D-12 2.88904447D-02 Polarizability= 5.37866279D+01-7.17515127D-09 5.24714994D+01 7.69463372D+00 7.20228320D-09 1.11160111D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000318520 0.000000000 -0.000458965 2 6 0.004326197 0.000000000 0.003577384 3 8 -0.004007677 0.000000000 -0.003118419 ------------------------------------------------------------------- Cartesian Forces: Max 0.004326197 RMS 0.002530081 Leave Link 716 at Mon Jun 2 10:18:30 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Max difference between analytic and numerical Dipole moment IMax= 3 EMax= 1.81D-04 Max difference between off-diagonal Polarizability IMax= 1 JMax= 3 EMax= 1.07D-02 Max difference between analytic and numerical Polarizability IMax= 6 EMax= 7.57D-02 Max difference between off-diagonal HyperPolarizability IMax= 1 JMax= 1 KMax= 3 EMax= 9.81D-01 Final packed hyperpolarizability: K= 1 block: 1 1 -0.222858D+03 K= 2 block: 1 2 1 0.000000D+00 2 -0.800378D+02 0.125105D-05 K= 3 block: 1 2 3 1 -0.711124D+03 2 0.000000D+00 -0.660538D+03 3 -0.148172D+03 0.223781D-05 0.304215D+03 Max difference between off-diagonal Polar Derivs IMax= 1 JMax= 3 KMax= 4 EMax= 2.16D-02 Leave Link 106 at Mon Jun 2 10:18:30 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.18933488D-01 1.17054321D-12-1.81986099D-01 Polarizability= 5.24764645D+01 4.74583351D-04 5.12791914D+01 7.43846990D+00 7.90745716D-04 1.11953952D+02 HyperPolar =-2.22858143D+02-4.85156697D-07-8.00377819D+01 1.25104704D-06-7.11123877D+02-1.16185542D-07 -6.60538108D+02-1.48172240D+02 2.23781332D-06 3.04214911D+02 Full mass-weighted force constant matrix: Low frequencies --- -0.0006 0.0007 0.0007 5.8900 16.4614 33.1543 Low frequencies --- 140.4456 247.2473 1894.7462 Diagonal vibrational polarizability: 1.7123966 0.0000000 18.5028506 Diagonal vibrational hyperpolarizability: 29.7782837 -0.0000067 67.0901264 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 -- 140.4455 247.2450 1894.7462 Red. masses -- 17.4904 12.7758 13.4628 Frc consts -- 0.2033 0.4601 28.4766 IR Inten -- 6.4715 6.0682 1162.5642 Raman Activ -- 14.7507 45.1262 680.0736 Depolar (P) -- 0.1497 0.5332 0.7192 Depolar (U) -- 0.2604 0.6956 0.8367 Atom AN X Y Z X Y Z X Y Z 1 47 0.04 0.00 0.18 -0.03 0.00 0.04 0.00 0.00 0.00 2 6 -0.28 0.00 -0.53 0.61 0.00 -0.70 0.59 0.00 0.54 3 8 -0.04 0.00 -0.78 -0.27 0.00 0.26 -0.44 0.00 -0.41 ------------------- - 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 -- 12.75514 654.14667 666.90181 X 0.18064 0.98355 0.00000 Y 0.00000 0.00000 1.00000 Z 0.98355 -0.18064 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.79050 0.13241 0.12987 Rotational constants (GHZ): 141.49125 2.75892 2.70616 Zero-point vibrational energy 13652.0 (Joules/Mol) 3.26291 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 202.07 355.73 2726.11 (Kelvin) Zero-point correction= 0.005200 (Hartree/Particle) Thermal correction to Energy= 0.009184 Thermal correction to Enthalpy= 0.010128 Thermal correction to Gibbs Free Energy= -0.023024 Sum of electronic and zero-point Energies= -259.039663 Sum of electronic and thermal Energies= -259.035679 Sum of electronic and thermal Enthalpies= -259.034734 Sum of electronic and thermal Free Energies= -259.067886 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.763 9.660 69.773 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.610 Rotational 0.889 2.981 23.235 Vibrational 3.985 3.698 4.550 Vibration 1 0.615 1.913 2.798 Vibration 2 0.661 1.767 1.750 Q Log10(Q) Ln(Q) Total Bot 0.389173D+11 10.590143 24.384706 Total V=0 0.959109D+13 12.981868 29.891856 Vib (Bot) 0.118327D-01 -1.926917 -4.436891 Vib (Bot) 1 0.144762D+01 0.160654 0.369919 Vib (Bot) 2 0.790412D+00 -0.102147 -0.235202 Vib (V=0) 0.291613D+01 0.464807 1.070258 Vib (V=0) 1 0.203153D+01 0.307824 0.708791 Vib (V=0) 2 0.143528D+01 0.156937 0.361361 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.615847D+08 7.789473 17.935925 Rotational 0.267028D+05 4.426558 10.192525 Ag1CORam IR Spectrum 1 8 2 1 9 4 4 5 7 0 X X X X X X X X X X X X X X X X X X X X X X Ag1CORam Raman Spectrum 1 8 2 1 9 4 4 5 7 0 X X X X X X X X X X X X X X X X X X X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000028384 0.000000000 0.000022491 2 6 0.000141346 0.000000000 0.000100617 3 8 -0.000112961 0.000000000 -0.000123108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141346 RMS 0.000081192 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.268927D-02 2 0.000000D+00 0.440421D-03 3 0.768996D-03 0.000000D+00 0.186708D-01 4 -0.233131D-02 0.000000D+00 0.132592D-01 0.510821D+00 5 0.000000D+00 -0.436418D-03 0.000000D+00 0.000000D+00 0.451314D-03 6 0.597105D-02 0.000000D+00 -0.226933D-02 0.448625D+00 0.000000D+00 7 -0.357960D-03 0.000000D+00 -0.140282D-01 -0.508489D+00 0.000000D+00 8 0.000000D+00 -0.400252D-05 0.000000D+00 0.000000D+00 -0.148955D-04 9 -0.674004D-02 0.000000D+00 -0.164015D-01 -0.461884D+00 0.000000D+00 6 7 8 9 6 0.435136D+00 7 -0.454596D+00 0.508847D+00 8 0.000000D+00 0.000000D+00 0.188980D-04 9 -0.432866D+00 0.468624D+00 0.000000D+00 0.449268D+00 Force constants in internal coordinates: 1 2 3 1 0.186056D-01 2 0.213080D-01 0.948547D+00 3 0.546842D-02 0.236754D-01 0.475794D-01 Leave Link 716 at Mon Jun 2 10:18:31 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000174794 RMS 0.000101644 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 0.01861 R2 0.02131 0.94855 A1 0.00547 0.02368 0.04758 Eigenvalues --- 0.01730 0.04777 0.94966 Angle between quadratic step and forces= 73.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044995 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41853 -0.00002 0.00000 -0.00093 -0.00093 4.41760 R2 2.22531 -0.00017 0.00000 -0.00017 -0.00017 2.22514 A1 2.28861 0.00001 0.00000 0.00038 0.00038 2.28899 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.000493 0.001800 YES RMS Displacement 0.000450 0.001200 YES Predicted change in Energy=-2.570213D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3382 -DE/DX = 0.0 ! ! R2 R(2,3) 1.1776 -DE/DX = -0.0002 ! ! A1 A(1,2,3) 131.1276 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:18:31 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l9999.exe) 1\1\GINC-CO-COMPUTE2\Freq\UB3LYP\LANL2DZ\C1Ag1O1(2)\ZNAMESKI\02-Jun-20 08\0\\#P Geom=AllCheck Guess=Read SCRF=Check GenChk UB3LYP/LANL2DZ Fre q\\Ag1CORam\\0,2\Ag,0.0012987575,0.,-0.2145625095\C,-0.0558525244,0.,2 .1229243509\O,0.8119611476,0.,2.9189164065\\Version=IA64L-G03RevE.01\H F=-259.0448623\S2=0.753491\S2-1=0.\S2A=0.750004\RMSD=1.308e-09\RMSF=8. 119e-05\ZeroPoint=0.0051998\Thermal=0.0091837\Dipole=-0.2189335,0.,-0. 1819861\DipoleDeriv=0.0816262,0.0000007,-0.1507804,0.0000006,-0.004164 9,0.000001,-0.0773061,0.0000002,-0.2539306,0.2328458,-0.0000037,2.2531 267,-0.0000067,0.1368347,-0.0000113,0.4696689,-0.0000053,1.89281,-0.31 44719,0.000003,-2.1023463,0.000006,-0.1326698,0.0000103,-0.3923629,0.0 000051,-1.6388793\Polar=52.4764645,0.0004746,51.2791914,7.4384699,0.00 07907,111.9539524\PolarDeriv=-3.9254916,0.,-1.8589161,-15.2058081,0.,- 3.156675,0.,-1.4035638,0.,0.,-11.9155917,0.,-8.440803,0.,-7.1741864,-1 .2160786,0.,-2.0508923,18.1568335,0.,21.5943928,11.4433552,0.,-38.3872 961,0.,0.56826,0.,0.,6.5883367,0.,19.4722604,0.,19.8130727,-7.0276724, 0.,-53.7300332,-14.2313419,0.,-19.7354767,3.7624529,0.,41.5439711,0.,0 .8353038,0.,0.,5.327255,0.,-11.0314574,0.,-12.6388863,8.243751,0.,55.7 809254\HyperPolar=-222.8581429,-0.0000005,-80.0377819,0.0000013,-711.1 238774,-0.0000001,-660.5381077,-148.1722396,0.0000022,304.2149113\PG=C S [SG(C1Ag1O1)]\NImag=0\\0.00268927,0.,0.00044042,0.00076900,0.,0.0186 7079,-0.00233131,0.,0.01325925,0.51082081,0.,-0.00043642,-0.00000002,- 0.00000002,0.00045131,0.00597105,0.00000001,-0.00226933,0.44862454,-0. 00000004,0.43513561,-0.00035796,0.,-0.01402824,-0.50848950,0.00000002, -0.45459559,0.50884746,0.,-0.00000400,0.00000002,0.00000001,-0.0000149 0,0.00000003,0.,0.00001890,-0.00674004,0.,-0.01640146,-0.46188379,0.00 000006,-0.43286628,0.46862383,-0.00000005,0.44926775\\0.00002838,0.,-0 .00002249,-0.00014135,0.,-0.00010062,0.00011296,0.,0.00012311\\\@ THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 03 at Mon Jun 2 10:18:31 2008.