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/356769/Gau-11508.inp -scrdir=/scratch/batch/356769/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 11509. 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=Ag1CONBOT.chk %mem=1400MW %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- #P B3LYP/LANL2DZ Opt(VeryTight) SCF=Tight Int=FineGrid nosymm Pop(Regu lar) Freq=Raman ---------------------------------------------------------------------- 1/7=1,14=-1,18=20,26=3,38=1/1,3; 2/9=110,15=1,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5,75=4/1,2,3; 4//1; 5/5=2,32=2,38=5/2; 6/28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110,15=1/2; 6/19=2,28=1/1; 99//99; 2/9=110,15=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5,75=4/1,2,3; 4/5=5,16=3/1; 5/5=2,32=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110,15=1/2; 6/19=2,28=1/1; 99/9=1/99; Leave Link 1 at Mon Jun 2 10:22:49 2008, MaxMem= 1468006400 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) --------- Ag1CONBOT --------- 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 10:22:50 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9592 estimate D2E/DX2 ! ! R2 R(2,3) 1.1831 estimate D2E/DX2 ! ! A1 A(1,2,3) 140.1941 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:22:51 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 10:22:52 2008, MaxMem= 1468006400 cpu: 0.4 (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= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:22:53 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1142. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:22:53 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 10:22:53 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 1609.07673722986 of initial guess= 0.7500 Leave Link 401 at Mon Jun 2 10:22:54 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= -258.845606824951 DIIS: error= 2.07D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.845606824951 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= -0.052804459387 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= -259.019925743388 Delta-E= -0.086746833995 Rises=F Damp=F DIIS: error= 1.60D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.019925743388 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= -259.033156677121 Delta-E= -0.000000001952 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -259.033156677121 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= -259.033156677247 Delta-E= -0.000000000126 Rises=F Damp=F DIIS: error= 4.63D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -259.033156677247 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=-6.82D-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 10:22:56 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 10:22:57 2008, MaxMem= 1468006400 cpu: 1.8 (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= 1142. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:22:58 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 10:22:58 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 10:23:00 2008, MaxMem= 1468006400 cpu: 4.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.23581378D-01 4.75999696D-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 10:23:00 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 0.000002 NO RMS Force 0.027818 0.000001 NO Maximum Displacement 0.144699 0.000006 NO RMS Displacement 0.103579 0.000004 NO Predicted change in Energy=-5.724615D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:23:01 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.008282 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 10:23:02 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= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:23:02 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= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:23:02 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 10:23:03 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 10:23:03 2008, MaxMem= 1468006400 cpu: 0.8 (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= -259.038569498274 DIIS: error= 4.23D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.038569498274 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= -259.039469474515 Delta-E= -0.000899976241 Rises=F Damp=T DIIS: error= 1.97D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.039469474515 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= -259.038768860248 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= -259.040673468162 Delta-E= -0.000000003322 Rises=F Damp=F DIIS: error= 1.23D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.040673468162 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=-2.59D-11 OVMax= 1.23D-06 Cycle 12 Pass 1 IDiag 1: E= -259.040673468462 Delta-E= -0.000000000003 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=-2.50D-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=-1.14D-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= 2.294052237423D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7541, after 0.7500 Leave Link 502 at Mon Jun 2 10:23:05 2008, MaxMem= 1468006400 cpu: 6.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1132. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:23:06 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 10:23:06 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 10:23:08 2008, MaxMem= 1468006400 cpu: 4.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.99775894D-01 2.17871148D-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 10:23:09 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 0.000002 NO RMS Force 0.012674 0.000001 NO Maximum Displacement 0.271491 0.000006 NO RMS Displacement 0.194279 0.000004 NO Predicted change in Energy=-1.744950D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:23:09 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 10:23:09 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= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:23:09 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= 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= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:23:10 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 10:23:10 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= 0.7542 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= 1614.38456293693 Leave Link 401 at Mon Jun 2 10:23:11 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= -0.000200110616 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= -259.044353189045 Delta-E= -0.000000012678 Rises=F Damp=F DIIS: error= 2.23D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.044353189045 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= -259.044353190184 Delta-E= -0.000000000100 Rises=F Damp=F DIIS: error= 3.49D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -259.044353190184 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= -0.000000000011 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=-1.08D-11 OVMax= 5.88D-07 Cycle 13 Pass 1 IDiag 1: E= -259.044353190195 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.25D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -259.044353190195 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 10:23:13 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 10:23:14 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 10:23:14 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 10:23:16 2008, MaxMem= 1468006400 cpu: 3.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.54577341D-01 1.38554407D-12-1.54255639D-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 10:23:16 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 0.000002 NO RMS Force 0.009032 0.000001 NO Maximum Displacement 0.029506 0.000006 NO RMS Displacement 0.024166 0.000004 NO Predicted change in Energy=-1.623573D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:23:16 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 10:23:17 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 71.9420969820 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:23:17 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= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:23:18 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 10:23:18 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= 1614.60152352716 Leave Link 401 at Mon Jun 2 10:23:18 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= -259.044175701026 DIIS: error= 2.22D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.044175701026 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= -259.044585316567 Delta-E= -0.000409615541 Rises=F Damp=F DIIS: error= 9.85D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.044585316567 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= 0.000074974433 Rises=F Damp=F DIIS: error= 2.04D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -259.044585316567 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= -259.044620694764 Delta-E= -0.000002099074 Rises=F Damp=F DIIS: error= 7.95D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.044620694764 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= -259.044620893058 Delta-E= -0.000000198293 Rises=F Damp=F DIIS: error= 1.78D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.044620893058 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=-6.42D-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=-7.96D-13 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=-1.14D-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=-7.226442943989D+02 EE= 2.250050045301D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 Leave Link 502 at Mon Jun 2 10:23:20 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= 1113. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:23:21 2008, MaxMem= 1468006400 cpu: 1.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 10:23:22 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Mon Jun 2 10:23:24 2008, MaxMem= 1468006400 cpu: 3.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.39386654D-01 3.59017082D-13-1.24309927D-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 10:23:24 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=-8.51059355D-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 0.000002 NO RMS Force 0.003052 0.000001 NO Maximum Displacement 0.028916 0.000006 NO RMS Displacement 0.028897 0.000004 NO Predicted change in Energy=-9.802923D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:23:24 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.012947 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 10:23:24 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 71.8448216486 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:23:25 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 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= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:23:25 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 10:23:26 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= 1614.72115028862 Leave Link 401 at Mon Jun 2 10:23:26 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= -259.044027171892 DIIS: error= 2.92D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.044027171892 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= -259.044733888377 Delta-E= -0.000706716486 Rises=F Damp=F DIIS: error= 6.03D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.044733888377 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= -259.044702685643 Delta-E= 0.000031202734 Rises=F Damp=F DIIS: error= 1.36D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -259.044733888377 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= -259.044751668445 Delta-E= -0.000000392887 Rises=F Damp=F DIIS: error= 6.31D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.044751668445 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= -0.000000000091 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=-9.06D-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=-5.63D-12 OVMax= 5.33D-07 Cycle 12 Pass 1 IDiag 1: E= -259.044751818684 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.07D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -259.044751818684 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=-2.84D-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= 1.666690120189D+02 PE=-7.224738793896D+02 EE= 2.249152939034D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 Leave Link 502 at Mon Jun 2 10:23:28 2008, MaxMem= 1468006400 cpu: 5.7 (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= 1116. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:23:29 2008, MaxMem= 1468006400 cpu: 1.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 10:23:29 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Mon Jun 2 10:23:31 2008, MaxMem= 1468006400 cpu: 3.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.26693026D-01 6.41016020D-14-1.22647274D-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 10:23:31 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=-5.49774605D-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 0.000002 NO RMS Force 0.002910 0.000001 NO Maximum Displacement 0.026016 0.000006 NO RMS Displacement 0.024975 0.000004 NO Predicted change in Energy=-4.517601D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:23:31 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.006231 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 10:23:32 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 71.8749233526 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:23:32 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 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= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:23:33 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 10:23:33 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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= 1614.70129076927 Leave Link 401 at Mon Jun 2 10:23:33 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= -259.044295479137 DIIS: error= 2.47D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.044295479137 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= -259.044808494562 Delta-E= -0.000513015425 Rises=F Damp=F DIIS: error= 4.87D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.044808494562 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= -259.044815549314 Delta-E= -0.000000646497 Rises=F Damp=F DIIS: error= 1.52D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.044815549314 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= -259.044816323608 Delta-E= -0.000000774294 Rises=F Damp=F DIIS: error= 4.45D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.044816323608 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= -259.044816433563 Delta-E= -0.000000109955 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.044816433563 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= -259.044816440897 Delta-E= -0.000000007334 Rises=F Damp=F DIIS: error= 5.62D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.044816440897 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= -0.000000001489 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= -259.044816442676 Delta-E= -0.000000000290 Rises=F Damp=F DIIS: error= 5.62D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.044816442676 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= -259.044816442728 Delta-E= -0.000000000052 Rises=F Damp=F DIIS: error= 1.56D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.044816442728 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= -0.000000000003 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=-2.84D-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=-1.14D-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=-7.225443332650D+02 EE= 2.249520310787D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 Leave Link 502 at Mon Jun 2 10:23:35 2008, MaxMem= 1468006400 cpu: 5.7 (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= 1117. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:23:36 2008, MaxMem= 1468006400 cpu: 1.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 10:23:36 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Mon Jun 2 10:23:38 2008, MaxMem= 1468006400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.19419470D-01 2.78315080D-13-1.39462428D-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 10:23:39 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=-2.67043704D-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 0.000002 NO RMS Force 0.002979 0.000001 NO Maximum Displacement 0.021861 0.000006 NO RMS Displacement 0.021877 0.000004 NO Predicted change in Energy=-2.725905D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:23:39 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): 142.3583278 2.7330582 2.6815761 Leave Link 202 at Mon Jun 2 10:23:39 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 72.0049660245 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:23:40 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 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= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:23:40 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 10:23:41 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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= 1614.58472055808 Leave Link 401 at Mon Jun 2 10:23:41 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= -259.044527156718 DIIS: error= 1.89D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.044527156718 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= -0.000316022260 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= -259.044850812597 Delta-E= -0.000022434608 Rises=F Damp=F DIIS: error= 5.32D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.044850812597 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= -259.044851120709 Delta-E= -0.000000207863 Rises=F Damp=F DIIS: error= 6.43D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.044851120709 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= -259.044851123843 Delta-E= -0.000000003134 Rises=F Damp=F DIIS: error= 2.45D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.044851123843 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= -259.044851124276 Delta-E= -0.000000000433 Rises=F Damp=F DIIS: error= 8.43D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.044851124276 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= -0.000000000106 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=-1.06D-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=-2.08D-11 OVMax= 1.28D-06 Cycle 11 Pass 1 IDiag 1: E= -259.044851124405 Delta-E= -0.000000000001 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=-1.36D-12 OVMax= 2.92D-07 Cycle 12 Pass 1 IDiag 1: E= -259.044851124405 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.86D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -259.044851124405 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=-3.41D-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= 1.666692010949D+02 PE=-7.228051700405D+02 EE= 2.250861517968D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 Leave Link 502 at Mon Jun 2 10:23:43 2008, MaxMem= 1468006400 cpu: 5.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1118. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:23:44 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 10:23:44 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Mon Jun 2 10:23:46 2008, MaxMem= 1468006400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.15719304D-01 3.79417487D-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 10:23:47 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=-8.49758581D-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 0.000002 NO RMS Force 0.001675 0.000001 NO Maximum Displacement 0.010140 0.000006 NO RMS Displacement 0.008441 0.000004 NO Predicted change in Energy=-6.937792D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:23:47 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 0.001489 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): 140.4880582 2.7493216 2.6965507 Leave Link 202 at Mon Jun 2 10:23:47 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 72.1226157589 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:23:47 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 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= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:23:48 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 10:23:48 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 10:23:49 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= -259.044841652938 DIIS: error= 3.61D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.044841652938 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= -0.000015779899 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= -259.044854910554 Delta-E= 0.000002522283 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= -0.000005058173 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= -259.044860094592 Delta-E= -0.000000125866 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.044860094592 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= -259.044860106841 Delta-E= -0.000000001559 Rises=F Damp=F DIIS: error= 6.60D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.044860106841 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= -0.000000000087 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=-8.66D-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=-8.53D-13 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= 1.666646151307D+02 PE=-7.230353727524D+02 EE= 2.252032817560D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 Leave Link 502 at Mon Jun 2 10:23:50 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 10:23:51 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 10:23:52 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 10:23:53 2008, MaxMem= 1468006400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.16623388D-01 6.30392905D-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 10:23:54 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=-1.61667529D-06. Quartic linear search produced a step of 0.42716. Iteration 1 RMS(Cart)= 0.00428310 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 0.000002 NO RMS Force 0.000483 0.000001 NO Maximum Displacement 0.005748 0.000006 NO RMS Displacement 0.004283 0.000004 NO Predicted change in Energy=-1.702582D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:23:54 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 10:23:54 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 72.1987287278 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:23:54 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 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= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:23:55 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 10:23:55 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7535 Leave Link 401 at Mon Jun 2 10:23:56 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= -259.044858187914 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= -259.044861259483 Delta-E= -0.000003071569 Rises=F Damp=F DIIS: error= 1.56D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.044861259483 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= -259.044861216991 Delta-E= 0.000000042493 Rises=F Damp=F DIIS: error= 1.83D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -259.044861259483 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= -0.000000057717 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= -0.000000000705 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=-7.05D-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=-7.50D-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=-1.11D-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=-7.39D-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=11 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=-5.68D-14 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= 1.666620827853D+02 PE=-7.231830422823D+02 EE= 2.252773686498D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 Leave Link 502 at Mon Jun 2 10:23:57 2008, MaxMem= 1468006400 cpu: 5.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1117. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:23:59 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 10:23:59 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 10:24:01 2008, MaxMem= 1468006400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.18269476D-01 5.63792244D-13-1.81979167D-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 10:24:01 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=-2.25840310D-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 0.000002 NO RMS Force 0.000112 0.000001 NO Maximum Displacement 0.001887 0.000006 NO RMS Displacement 0.001669 0.000004 NO Predicted change in Energy=-1.846737D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:24:01 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): 141.4912488 2.7589244 2.7061573 Leave Link 202 at Mon Jun 2 10:24:01 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 72.2217920867 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:24:02 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= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:24:02 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 10:24:03 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 10:24:03 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= -259.044860524250 DIIS: error= 1.32D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.044860524250 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= -259.044862276182 Delta-E= -0.000001751932 Rises=F Damp=F DIIS: error= 2.90D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.044862276182 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= -259.044862172469 Delta-E= 0.000000103713 Rises=F Damp=F DIIS: error= 7.68D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -259.044862276182 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= -259.044862333194 Delta-E= -0.000000160725 Rises=F Damp=F DIIS: error= 9.88D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.044862333194 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= -0.000000000079 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=-7.95D-11 OVMax= 3.88D-06 Cycle 8 Pass 1 IDiag 1: E= -259.044862339555 Delta-E= -0.000000000010 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=-9.66D-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=-1.02D-12 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=-1.71D-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= 1.666618040839D+02 PE=-7.232276267152D+02 EE= 2.252991682050D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 Leave Link 502 at Mon Jun 2 10:24:05 2008, MaxMem= 1468006400 cpu: 5.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1117. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:24:06 2008, MaxMem= 1468006400 cpu: 1.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 10:24:06 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 10:24:08 2008, MaxMem= 1468006400 cpu: 3.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.18933612D-01 6.57600791D-13-1.81986329D-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 10:24:08 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=-2.18091123D-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 0.000002 NO RMS Force 0.000102 0.000001 NO Maximum Displacement 0.000437 0.000006 NO RMS Displacement 0.000425 0.000004 NO Predicted change in Energy=-1.972825D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:24:08 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.001238 0.000000 -0.214363 2 6 0 -0.055661 0.000000 2.122693 3 8 0 0.811831 0.000000 2.918948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.337748 0.000000 3 O 3.236464 1.177524 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): 141.6468874 2.7593837 2.7066561 Leave Link 202 at Mon Jun 2 10:24:09 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 72.2290879060 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:24:09 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= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:24:09 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 10:24:10 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 10:24:10 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= -259.044862251092 DIIS: error= 3.21D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.044862251092 IErMin= 1 ErrMin= 3.21D-05 ErrMax= 3.21D-05 EMaxC= 1.00D-01 BMatC= 1.79D-07 BMatP= 1.79D-07 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=1.19D-05 MaxDP=1.66D-04 OVMax= 1.62D-04 Cycle 2 Pass 1 IDiag 1: E= -259.044862359750 Delta-E= -0.000000108658 Rises=F Damp=F DIIS: error= 6.52D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.044862359750 IErMin= 2 ErrMin= 6.52D-06 ErrMax= 6.52D-06 EMaxC= 1.00D-01 BMatC= 7.32D-09 BMatP= 1.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-01 0.102D+01 Coeff: -0.217D-01 0.102D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.99D-06 MaxDP=3.34D-05 DE=-1.09D-07 OVMax= 8.52D-05 Cycle 3 Pass 1 IDiag 1: E= -259.044862359705 Delta-E= 0.000000000045 Rises=F Damp=F DIIS: error= 6.17D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -259.044862359750 IErMin= 3 ErrMin= 6.17D-06 ErrMax= 6.17D-06 EMaxC= 1.00D-01 BMatC= 9.02D-09 BMatP= 7.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.493D-01 0.563D+00 0.486D+00 Coeff: -0.493D-01 0.563D+00 0.486D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=2.33D-05 DE= 4.54D-11 OVMax= 6.61D-05 Cycle 4 Pass 1 IDiag 1: E= -259.044862362876 Delta-E= -0.000000003171 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.044862362876 IErMin= 4 ErrMin= 1.47D-06 ErrMax= 1.47D-06 EMaxC= 1.00D-01 BMatC= 3.32D-10 BMatP= 7.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-01 0.865D-01 0.192D+00 0.733D+00 Coeff: -0.107D-01 0.865D-01 0.192D+00 0.733D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.38D-07 MaxDP=4.17D-06 DE=-3.17D-09 OVMax= 7.27D-06 Cycle 5 Pass 1 IDiag 1: E= -259.044862362989 Delta-E= -0.000000000113 Rises=F Damp=F DIIS: error= 7.45D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.044862362989 IErMin= 5 ErrMin= 7.45D-07 ErrMax= 7.45D-07 EMaxC= 1.00D-01 BMatC= 7.89D-11 BMatP= 3.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.282D-02 0.142D-01 0.881D-01 0.458D+00 0.442D+00 Coeff: -0.282D-02 0.142D-01 0.881D-01 0.458D+00 0.442D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=1.84D-06 DE=-1.13D-10 OVMax= 2.20D-06 Cycle 6 Pass 1 IDiag 1: E= -259.044862363003 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 3.93D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.044862363003 IErMin= 6 ErrMin= 3.93D-07 ErrMax= 3.93D-07 EMaxC= 1.00D-01 BMatC= 2.09D-11 BMatP= 7.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-02-0.179D-01-0.831D-03 0.878D-01 0.346D+00 0.584D+00 Coeff: 0.138D-02-0.179D-01-0.831D-03 0.878D-01 0.346D+00 0.584D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.75D-08 MaxDP=1.11D-06 DE=-1.43D-11 OVMax= 1.55D-06 Cycle 7 Pass 1 IDiag 1: E= -259.044862363009 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.044862363009 IErMin= 7 ErrMin= 1.01D-07 ErrMax= 1.01D-07 EMaxC= 1.00D-01 BMatC= 1.54D-12 BMatP= 2.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-02-0.116D-01-0.198D-01-0.535D-01 0.593D-01 0.265D+00 Coeff-Com: 0.759D+00 Coeff: 0.106D-02-0.116D-01-0.198D-01-0.535D-01 0.593D-01 0.265D+00 Coeff: 0.759D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.43D-08 MaxDP=7.68D-07 DE=-5.91D-12 OVMax= 1.47D-06 Cycle 8 Pass 1 IDiag 1: E= -259.044862363010 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.62D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.044862363010 IErMin= 8 ErrMin= 2.62D-08 ErrMax= 2.62D-08 EMaxC= 1.00D-01 BMatC= 1.67D-13 BMatP= 1.54D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-03 0.267D-02 0.615D-03-0.194D-01-0.649D-01-0.628D-01 Coeff-Com: 0.122D+00 0.102D+01 Coeff: -0.169D-03 0.267D-02 0.615D-03-0.194D-01-0.649D-01-0.628D-01 Coeff: 0.122D+00 0.102D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.54D-08 MaxDP=2.39D-07 DE=-9.09D-13 OVMax= 4.20D-07 Cycle 9 Pass 1 IDiag 1: E= -259.044862363010 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.22D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.044862363010 IErMin= 9 ErrMin= 1.22D-08 ErrMax= 1.22D-08 EMaxC= 1.00D-01 BMatC= 1.26D-14 BMatP= 1.67D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-03 0.117D-02 0.261D-02 0.873D-02-0.389D-02-0.198D-01 Coeff-Com: -0.894D-01-0.215D+00 0.132D+01 Coeff: -0.122D-03 0.117D-02 0.261D-02 0.873D-02-0.389D-02-0.198D-01 Coeff: -0.894D-01-0.215D+00 0.132D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.08D-09 MaxDP=9.40D-08 DE=-5.68D-14 OVMax= 1.14D-07 SCF Done: E(UB+HF-LYP) = -259.044862363 A.U. after 9 cycles Convg = 0.6085D-08 -V/T = 2.5543 S**2 = 0.7535 KE= 1.666619673422D+02 PE=-7.232418771421D+02 EE= 2.253059595309D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 Leave Link 502 at Mon Jun 2 10:24:12 2008, MaxMem= 1468006400 cpu: 4.8 (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= 1117. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:24:13 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 10:24:13 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 10:24:15 2008, MaxMem= 1468006400 cpu: 3.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.19039000D-01 1.01658229D-12-1.81656419D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000024596 0.000000000 0.000007258 2 6 0.000049682 0.000000000 0.000043881 3 8 -0.000025086 0.000000000 -0.000051139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051139 RMS 0.000030361 Leave Link 716 at Mon Jun 2 10:24:16 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061337 RMS 0.000035611 Search for a local minimum. Step number 11 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 Trust test= 1.19D+00 RLast= 9.49D-04 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.01921 R2 0.02518 1.07114 A1 0.00751 0.06116 0.06060 Eigenvalues --- 0.01768 0.05782 1.07545 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.23540. Iteration 1 RMS(Cart)= 0.00007414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41770 0.00000 -0.00019 0.00008 -0.00011 4.41759 R2 2.22520 -0.00006 -0.00003 -0.00003 -0.00005 2.22515 A1 2.28906 -0.00001 0.00011 -0.00013 -0.00002 2.28904 Item Value Threshold Converged? Maximum Force 0.000061 0.000002 NO RMS Force 0.000036 0.000001 NO Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-1.902797D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:24:16 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 0.001249 0.000000 -0.214312 2 6 0 -0.055662 0.000000 2.122684 3 8 0 0.811821 0.000000 2.918907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.337688 0.000000 3 O 3.236369 1.177496 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): 141.6477906 2.7595421 2.7068088 Leave Link 202 at Mon Jun 2 10:24:16 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 72.2309960936 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:24:17 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= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:24:17 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 10:24:18 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 10:24:18 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= -259.044862364200 DIIS: error= 3.10D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.044862364200 IErMin= 1 ErrMin= 3.10D-06 ErrMax= 3.10D-06 EMaxC= 1.00D-01 BMatC= 2.42D-09 BMatP= 2.42D-09 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=1.37D-06 MaxDP=1.12D-05 OVMax= 9.88D-06 Cycle 2 Pass 1 IDiag 1: E= -259.044862364952 Delta-E= -0.000000000752 Rises=F Damp=F DIIS: error= 1.84D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.044862364952 IErMin= 2 ErrMin= 1.84D-06 ErrMax= 1.84D-06 EMaxC= 1.00D-01 BMatC= 7.96D-10 BMatP= 2.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D+00 0.685D+00 Coeff: 0.315D+00 0.685D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.07D-07 MaxDP=7.97D-06 DE=-7.52D-10 OVMax= 2.39D-05 Cycle 3 Pass 1 IDiag 1: E= -259.044862364933 Delta-E= 0.000000000019 Rises=F Damp=F DIIS: error= 2.26D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -259.044862364952 IErMin= 2 ErrMin= 1.84D-06 ErrMax= 2.26D-06 EMaxC= 1.00D-01 BMatC= 9.90D-10 BMatP= 7.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.379D-01 0.522D+00 0.440D+00 Coeff: 0.379D-01 0.522D+00 0.440D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.48D-07 MaxDP=4.93D-06 DE= 1.86D-11 OVMax= 8.07D-06 Cycle 4 Pass 1 IDiag 1: E= -259.044862365135 Delta-E= -0.000000000202 Rises=F Damp=F DIIS: error= 8.76D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.044862365135 IErMin= 4 ErrMin= 8.76D-07 ErrMax= 8.76D-07 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 7.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-01 0.266D+00 0.317D+00 0.429D+00 Coeff: -0.125D-01 0.266D+00 0.317D+00 0.429D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=2.17D-06 DE=-2.02D-10 OVMax= 3.96D-06 Cycle 5 Pass 1 IDiag 1: E= -259.044862365161 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 1.65D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.044862365161 IErMin= 5 ErrMin= 1.65D-07 ErrMax= 1.65D-07 EMaxC= 1.00D-01 BMatC= 3.82D-12 BMatP= 1.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.934D-02 0.730D-01 0.130D+00 0.207D+00 0.599D+00 Coeff: -0.934D-02 0.730D-01 0.130D+00 0.207D+00 0.599D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.46D-08 MaxDP=4.51D-07 DE=-2.55D-11 OVMax= 1.02D-06 Cycle 6 Pass 1 IDiag 1: E= -259.044862365162 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.62D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.044862365162 IErMin= 6 ErrMin= 3.62D-08 ErrMax= 3.62D-08 EMaxC= 1.00D-01 BMatC= 2.20D-13 BMatP= 3.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-02-0.993D-03 0.230D-01 0.429D-01 0.238D+00 0.698D+00 Coeff: -0.171D-02-0.993D-03 0.230D-01 0.429D-01 0.238D+00 0.698D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=1.72D-07 DE=-1.25D-12 OVMax= 4.85D-07 Cycle 7 Pass 1 IDiag 1: E= -259.044862365162 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.23D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.044862365162 IErMin= 7 ErrMin= 8.23D-09 ErrMax= 8.23D-09 EMaxC= 1.00D-01 BMatC= 1.47D-14 BMatP= 2.20D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.592D-03-0.508D-02-0.112D-01-0.182D-01-0.308D-01 0.914D-01 Coeff-Com: 0.973D+00 Coeff: 0.592D-03-0.508D-02-0.112D-01-0.182D-01-0.308D-01 0.914D-01 Coeff: 0.973D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.00D-09 MaxDP=2.89D-08 DE=-2.27D-13 OVMax= 7.57D-08 SCF Done: E(UB+HF-LYP) = -259.044862365 A.U. after 7 cycles Convg = 0.3000D-08 -V/T = 2.5543 S**2 = 0.7535 KE= 1.666620688062D+02 PE=-7.232456685768D+02 EE= 2.253077413119D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 Leave Link 502 at Mon Jun 2 10:24:19 2008, MaxMem= 1468006400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1117. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:24:20 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 10:24:20 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Mon Jun 2 10:24:22 2008, MaxMem= 1468006400 cpu: 3.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.19017000D-01 3.52029458D-13-1.81553926D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000025156 0.000000000 0.000003875 2 6 0.000011611 0.000000000 0.000010058 3 8 0.000013544 0.000000000 -0.000013932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025156 RMS 0.000011839 Leave Link 716 at Mon Jun 2 10:24:23 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007717 RMS 0.000004686 Search for a local minimum. Step number 12 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 Trust test= 1.13D+00 RLast= 1.27D-04 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.01892 R2 0.02056 0.95227 A1 0.00584 0.02001 0.05514 Eigenvalues --- 0.01768 0.05548 0.95317 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.15115. Iteration 1 RMS(Cart)= 0.00003420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41759 0.00000 -0.00002 0.00002 0.00000 4.41759 R2 2.22515 -0.00001 -0.00001 0.00000 -0.00001 2.22514 A1 2.28904 0.00000 0.00000 -0.00004 -0.00004 2.28900 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-8.123166D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:24:23 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 0.001258 0.000000 -0.214303 2 6 0 -0.055678 0.000000 2.122694 3 8 0 0.811828 0.000000 2.918887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.337691 0.000000 3 O 3.236340 1.177492 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): 141.6357920 2.7595807 2.7068416 Leave Link 202 at Mon Jun 2 10:24:23 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 72.2312616341 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:24:23 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= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:24:24 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 10:24:24 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 10:24:24 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= -259.044862364417 DIIS: error= 3.12D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.044862364417 IErMin= 1 ErrMin= 3.12D-06 ErrMax= 3.12D-06 EMaxC= 1.00D-01 BMatC= 1.38D-09 BMatP= 1.38D-09 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=9.97D-07 MaxDP=1.51D-05 OVMax= 1.23D-05 Cycle 2 Pass 1 IDiag 1: E= -259.044862365232 Delta-E= -0.000000000815 Rises=F Damp=F DIIS: error= 6.37D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.044862365232 IErMin= 2 ErrMin= 6.37D-07 ErrMax= 6.37D-07 EMaxC= 1.00D-01 BMatC= 4.19D-11 BMatP= 1.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.552D-01 0.106D+01 Coeff: -0.552D-01 0.106D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.21D-07 MaxDP=2.45D-06 DE=-8.15D-10 OVMax= 6.83D-06 Cycle 3 Pass 1 IDiag 1: E= -259.044862365223 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 6.96D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -259.044862365232 IErMin= 2 ErrMin= 6.37D-07 ErrMax= 6.96D-07 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 4.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.583D-01 0.691D+00 0.367D+00 Coeff: -0.583D-01 0.691D+00 0.367D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.32D-07 MaxDP=1.66D-06 DE= 8.64D-12 OVMax= 3.98D-06 Cycle 4 Pass 1 IDiag 1: E= -259.044862365247 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 2.73D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.044862365247 IErMin= 4 ErrMin= 2.73D-07 ErrMax= 2.73D-07 EMaxC= 1.00D-01 BMatC= 9.89D-12 BMatP= 4.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.239D-01 0.257D+00 0.247D+00 0.520D+00 Coeff: -0.239D-01 0.257D+00 0.247D+00 0.520D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.39D-08 MaxDP=6.68D-07 DE=-2.38D-11 OVMax= 1.02D-06 Cycle 5 Pass 1 IDiag 1: E= -259.044862365249 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 7.29D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.044862365249 IErMin= 5 ErrMin= 7.29D-08 ErrMax= 7.29D-08 EMaxC= 1.00D-01 BMatC= 1.28D-12 BMatP= 9.89D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.374D-02 0.309D-01 0.898D-01 0.329D+00 0.554D+00 Coeff: -0.374D-02 0.309D-01 0.898D-01 0.329D+00 0.554D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.13D-08 MaxDP=2.94D-07 DE=-1.71D-12 OVMax= 7.21D-07 Cycle 6 Pass 1 IDiag 1: E= -259.044862365249 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.36D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.044862365249 IErMin= 6 ErrMin= 2.36D-08 ErrMax= 2.36D-08 EMaxC= 1.00D-01 BMatC= 5.40D-14 BMatP= 1.28D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.606D-03-0.112D-01 0.189D-01 0.115D+00 0.240D+00 0.637D+00 Coeff: 0.606D-03-0.112D-01 0.189D-01 0.115D+00 0.240D+00 0.637D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.01D-09 MaxDP=3.99D-08 DE=-3.98D-13 OVMax= 7.42D-08 SCF Done: E(UB+HF-LYP) = -259.044862365 A.U. after 6 cycles Convg = 0.4011D-08 -V/T = 2.5543 S**2 = 0.7535 KE= 1.666620860246D+02 PE=-7.232462105343D+02 EE= 2.253080005104D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 Leave Link 502 at Mon Jun 2 10:24:25 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1117. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:24:26 2008, MaxMem= 1468006400 cpu: 1.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 10:24:27 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Mon Jun 2 10:24:29 2008, MaxMem= 1468006400 cpu: 3.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.19003632D-01-4.44394310D-13-1.81556257D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000025659 0.000000000 0.000003559 2 6 0.000007007 0.000000000 0.000004346 3 8 0.000018652 0.000000000 -0.000007905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025659 RMS 0.000011301 Leave Link 716 at Mon Jun 2 10:24:29 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000285 RMS 0.000000178 Search for a local minimum. Step number 13 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 Trust test= 1.07D+00 RLast= 4.39D-05 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.01884 R2 0.01979 0.98324 A1 0.00561 0.01744 0.04894 Eigenvalues --- 0.01755 0.04949 0.98398 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.07513. Iteration 1 RMS(Cart)= 0.00000456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41759 0.00000 0.00000 0.00000 0.00000 4.41760 R2 2.22514 0.00000 0.00000 0.00000 0.00000 2.22514 A1 2.28900 0.00000 0.00000 0.00000 -0.00001 2.28899 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.606873D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:24:29 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.001259 0.000000 -0.214302 2 6 0 -0.055680 0.000000 2.122696 3 8 0 0.811829 0.000000 2.918884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.337691 0.000000 3 O 3.236337 1.177492 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): 141.6339978 2.7595852 2.7068452 Leave Link 202 at Mon Jun 2 10:24:29 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 72.2312802026 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:24:30 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= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:24:30 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 10:24:30 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7535 Leave Link 401 at Mon Jun 2 10:24:31 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= -259.044862365235 DIIS: error= 4.15D-07 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.044862365235 IErMin= 1 ErrMin= 4.15D-07 ErrMax= 4.15D-07 EMaxC= 1.00D-01 BMatC= 2.54D-11 BMatP= 2.54D-11 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=1.37D-07 MaxDP=2.10D-06 OVMax= 1.73D-06 Cycle 2 Pass 1 IDiag 1: E= -259.044862365250 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 8.17D-08 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.044862365250 IErMin= 2 ErrMin= 8.17D-08 ErrMax= 8.17D-08 EMaxC= 1.00D-01 BMatC= 5.10D-13 BMatP= 2.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.841D-01 0.108D+01 Coeff: -0.841D-01 0.108D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.14D-08 MaxDP=2.60D-07 DE=-1.53D-11 OVMax= 4.65D-07 Cycle 3 Pass 1 IDiag 1: E= -259.044862365250 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.29D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -259.044862365250 IErMin= 3 ErrMin= 6.29D-08 ErrMax= 6.29D-08 EMaxC= 1.00D-01 BMatC= 5.71D-13 BMatP= 5.10D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.536D-01 0.625D+00 0.428D+00 Coeff: -0.536D-01 0.625D+00 0.428D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=1.77D-07 DE=-3.41D-13 OVMax= 2.68D-07 Cycle 4 Pass 1 IDiag 1: E= -259.044862365250 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.49D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -259.044862365250 IErMin= 4 ErrMin= 3.49D-08 ErrMax= 3.49D-08 EMaxC= 1.00D-01 BMatC= 1.53D-13 BMatP= 5.10D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-01 0.150D+00 0.326D+00 0.538D+00 Coeff: -0.135D-01 0.150D+00 0.326D+00 0.538D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.91D-09 MaxDP=6.62D-08 DE= 1.14D-13 OVMax= 1.35D-07 SCF Done: E(UB+HF-LYP) = -259.044862365 A.U. after 4 cycles Convg = 0.4914D-08 -V/T = 2.5543 S**2 = 0.7535 KE= 1.666620867946D+02 PE=-7.232462471901D+02 EE= 2.253080178276D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 Leave Link 502 at Mon Jun 2 10:24:32 2008, MaxMem= 1468006400 cpu: 2.9 (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 10:24:33 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 10:24:33 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 10:24:35 2008, MaxMem= 1468006400 cpu: 3.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.19002483D-01 4.23741563D-12-1.81560572D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000025720 0.000000000 0.000003543 2 6 0.000007144 0.000000000 0.000004269 3 8 0.000018576 0.000000000 -0.000007812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025720 RMS 0.000011301 Leave Link 716 at Mon Jun 2 10:24:35 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000125 RMS 0.000000073 Search for a local minimum. Step number 14 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 14 Trust test= 0.00D+00 RLast= 6.06D-06 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.01891 R2 0.01983 0.97518 A1 0.00563 0.02116 0.04805 Eigenvalues --- 0.01761 0.04846 0.97608 RFO step: Lambda= 0.00000000D+00. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41760 0.00000 0.00000 0.00000 0.00000 4.41760 R2 2.22514 0.00000 0.00000 0.00000 0.00000 2.22514 A1 2.28899 0.00000 0.00000 0.00000 0.00000 2.28899 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000000 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-1.223753D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3377 -DE/DX = 0.0 ! ! R2 R(2,3) 1.1775 -DE/DX = 0.0 ! ! A1 A(1,2,3) 131.1496 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 1 0.074 Angstoms. Leave Link 103 at Mon Jun 2 10:24:36 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 0.001259 0.000000 -0.214302 2 6 0 -0.055680 0.000000 2.122696 3 8 0 0.811829 0.000000 2.918884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.337691 0.000000 3 O 3.236337 1.177492 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): 141.6339978 2.7595852 2.7068452 Leave Link 202 at Mon Jun 2 10:24:36 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 -- -19.25907 -10.34472 -3.62355 -2.26460 -2.26140 Alpha occ. eigenvalues -- -2.26056 -1.17583 -0.57559 -0.48266 -0.47104 Alpha occ. eigenvalues -- -0.43017 -0.35323 -0.35279 -0.34939 -0.34938 Alpha occ. eigenvalues -- -0.33223 -0.18120 Alpha virt. eigenvalues -- -0.07436 -0.07432 -0.01784 -0.00581 0.02260 Alpha virt. eigenvalues -- 0.08826 0.09173 0.11976 0.16237 0.26876 Alpha virt. eigenvalues -- 0.31016 0.48519 0.55228 0.55230 0.57119 Alpha virt. eigenvalues -- 0.59152 0.61675 0.67420 0.70241 0.72491 Alpha virt. eigenvalues -- 0.77537 1.33822 1.68476 Beta occ. eigenvalues -- -19.25657 -10.34175 -3.62230 -2.26409 -2.26053 Beta occ. eigenvalues -- -2.25978 -1.17086 -0.56941 -0.47023 -0.46841 Beta occ. eigenvalues -- -0.41905 -0.34928 -0.34854 -0.34547 -0.34542 Beta occ. eigenvalues -- -0.32528 Beta virt. eigenvalues -- -0.11738 -0.06860 -0.05189 -0.00676 0.00279 Beta virt. eigenvalues -- 0.02643 0.09709 0.10236 0.13117 0.16835 Beta virt. eigenvalues -- 0.27639 0.31213 0.49379 0.56551 0.56557 Beta virt. eigenvalues -- 0.57847 0.60235 0.62195 0.68132 0.70959 Beta virt. eigenvalues -- 0.72795 0.78585 1.34395 1.68779 Alpha Molecular Orbital Coefficients 12 13 14 15 16 O O O O O EIGENVALUES -- -0.35323 -0.35279 -0.34939 -0.34938 -0.33223 1 1 Ag 1S 0.00000 0.00246 0.00000 -0.00012 -0.00158 2 2S 0.00000 0.00241 0.00000 -0.00193 -0.12068 3 3S 0.00000 -0.00080 0.00000 0.00000 -0.05987 4 4PX 0.00000 0.00018 0.00000 0.00014 -0.00430 5 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0.00000 0.00000 0.00020 0.00000 0.00000 40 5PZ -0.00007 0.00036 0.00000 0.00079 -0.00003 11 12 13 14 15 11 6PY 0.00018 12 6PZ 0.00000 0.00287 13 7D 0 0.00000 0.00000 1.48798 14 7D+1 0.00000 0.00000 0.00000 1.50880 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.49549 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 0.17618 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.17871 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.17906 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 -0.00052 0.00000 0.00000 25 3S 0.00000 0.00501 -0.00364 -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 0.00323 -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 0.00051 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 1.51885 17 7D-2 0.00000 1.51877 18 8D 0 0.00000 0.00000 0.11709 19 8D+1 0.00000 0.00000 0.00000 0.11818 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.11944 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 -0.00005 -0.00003 0.00000 25 3S 0.00000 0.00000 -0.00348 -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 0.00434 -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 -0.00283 -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 0.52847 25 3S 0.00000 0.00000 -0.03925 0.36657 0.54478 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 -0.05317 -0.06694 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 0.03349 -0.00043 38 5PX 0.00001 0.00000 -0.00108 0.01005 -0.01566 39 5PY 0.00000 0.00003 0.00000 0.00000 0.00000 40 5PZ 0.00003 0.00000 -0.00092 0.00916 0.00187 26 27 28 29 30 26 4PX 0.53541 27 4PY 0.00000 0.30783 28 4PZ 0.00000 0.00000 0.48540 29 5PX 0.02651 0.00000 0.00000 0.02615 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 0.03459 0.00000 0.02920 0.00066 0.00000 34 3S 0.00653 0.00000 0.00342 0.01005 0.00000 35 4PX 0.01180 0.00000 0.11696 0.00380 0.00000 36 4PY 0.00000 0.07818 0.00000 0.00000 0.01434 37 4PZ 0.11874 0.00000 0.00180 -0.00075 0.00000 38 5PX 0.00046 0.00000 0.03401 0.00129 0.00000 39 5PY 0.00000 0.07370 0.00000 0.00000 0.01869 40 5PZ 0.03301 0.00000 0.00475 -0.00060 0.00000 31 32 33 34 35 31 5PZ 0.03179 32 3 O 1S 0.00011 2.11870 33 2S -0.00012 -0.07123 0.60995 34 3S 0.00864 -0.04479 0.41235 0.52176 35 4PX -0.00309 0.00000 0.00000 0.00000 0.86599 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00870 0.00000 0.00000 0.00000 0.00000 38 5PX -0.00210 0.00000 0.00000 0.00000 0.13478 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.00636 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.80793 37 4PZ 0.00000 0.86366 38 5PX 0.00000 0.00000 0.10113 39 5PY 0.16236 0.00000 0.00000 0.12786 40 5PZ 0.00000 0.13478 0.00000 0.00000 0.09901 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 Ag 1S 1.99104 0.99552 0.99552 0.00000 2 2S 0.62685 0.55036 0.07649 0.47387 3 3S 0.26968 0.25014 0.01954 0.23061 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 0.00767 0.00379 0.00388 8 5PY 0.00358 0.00192 0.00166 0.00026 9 5PZ 0.11674 0.07230 0.04444 0.02786 10 6PX 0.00141 0.00079 0.00061 0.00018 11 6PY 0.00127 0.00062 0.00066 -0.00004 12 6PZ 0.01572 0.01244 0.00328 0.00915 13 7D 0 1.66378 0.82687 0.83691 -0.01004 14 7D+1 1.68935 0.84252 0.84684 -0.00432 15 7D-1 1.67739 0.83544 0.84194 -0.00650 16 7D+2 1.69950 0.84654 0.85297 -0.00643 17 7D-2 1.69946 0.84650 0.85296 -0.00645 18 8D 0 0.29294 0.14992 0.14302 0.00691 19 8D+1 0.30122 0.15369 0.14753 0.00616 20 8D-1 0.30410 0.15536 0.14874 0.00662 21 8D+2 0.30041 0.15343 0.14697 0.00646 22 8D-2 0.30047 0.15346 0.14700 0.00646 23 2 C 1S 1.99848 0.99926 0.99922 0.00004 24 2S 0.90199 0.46277 0.43922 0.02356 25 3S 0.80054 0.40555 0.39499 0.01056 26 4PX 0.76957 0.43380 0.33578 0.09802 27 4PY 0.49171 0.24794 0.24378 0.00416 28 4PZ 0.73076 0.35978 0.37098 -0.01119 29 5PX 0.07634 0.04899 0.02735 0.02164 30 5PY 0.07890 0.03946 0.03945 0.00001 31 5PZ 0.10166 0.07275 0.02892 0.04383 32 3 O 1S 1.99922 0.99961 0.99961 -0.00001 33 2S 0.99532 0.49893 0.49639 0.00255 34 3S 0.80901 0.40384 0.40517 -0.00133 35 4PX 1.15737 0.60588 0.55149 0.05439 36 4PY 1.06300 0.53054 0.53245 -0.00191 37 4PZ 1.15061 0.58372 0.56689 0.01684 38 5PX 0.26437 0.12882 0.13555 -0.00673 39 5PY 0.38233 0.18998 0.19235 -0.00237 40 5PZ 0.26845 0.13626 0.13219 0.00406 Condensed to atoms (all electrons): 1 2 3 1 Ag 18.808752 0.168115 -0.016505 2 C 0.168115 5.248122 0.533719 3 O -0.016505 0.533719 7.572468 Mulliken atomic charges: 1 1 Ag 0.039638 2 C 0.050044 3 O -0.089682 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.039638 2 C 0.050044 3 O -0.089682 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Ag 0.766814 -0.017374 -0.005564 2 C -0.017374 0.274088 -0.066086 3 O -0.005564 -0.066086 0.137146 Mulliken atomic spin densities: 1 1 Ag 0.743876 2 C 0.190628 3 O 0.065496 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 434.4018 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5566 Y= 0.0000 Z= -0.4615 Tot= 0.7231 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.2261 YY= -30.5202 ZZ= -34.6965 XY= 0.0000 XZ= -1.3597 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2548 YY= 1.9607 ZZ= -2.2155 XY= 0.0000 XZ= -1.3597 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.2149 YYY= 0.0000 ZZZ= -77.4511 XYY= -4.1073 XXY= 0.0000 XXZ= -25.0981 XZZ= -10.8322 YZZ= 0.0000 YYZ= -20.4770 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -60.4821 YYYY= -38.0430 ZZZZ= -508.3236 XXXY= 0.0000 XXXZ= -35.6411 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -57.3413 ZZZY= 0.0000 XXYY= -16.2535 XXZZ= -96.6898 YYZZ= -80.2649 XXYZ= 0.0000 YYXZ= -10.9459 ZZXY= 0.0000 N-N= 7.223128020259D+01 E-N=-7.232462480927D+02 KE= 1.666620867946D+02 Orbital energies and kinetic energies (alpha): 1 2 12 O -0.35323 3.33378 13 O -0.35279 3.34426 14 O -0.34939 3.35970 15 O -0.34938 3.35984 16 O -0.33223 3.03765 17 O -0.18120 0.78356 18 V -0.07436 1.57026 19 V -0.07432 1.48112 20 V -0.01784 0.26089 21 V -0.00581 0.53299 22 V 0.02260 0.32569 Orbital energies and kinetic energies (beta): 1 2 12 O -0.34928 3.36189 13 O -0.34854 3.37300 14 O -0.34547 3.38745 15 O -0.34542 3.38754 16 O -0.32528 3.01545 17 V -0.11738 0.73922 18 V -0.06860 1.60342 19 V -0.05189 1.44833 20 V -0.00676 0.28671 21 V 0.00279 0.45539 22 V 0.02643 0.29474 Total kinetic energy from orbitals= 1.666620867946D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00018 -0.03215 -0.01147 -0.01072 2 C(13) 0.13992 157.29411 56.12645 52.46767 3 O(17) 0.02334 -14.15107 -5.04945 -4.72029 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.007779 0.010963 -0.018742 2 Atom 0.193506 -0.078419 -0.115087 3 Atom 0.292213 -0.227331 -0.064882 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.023222 0.000000 2 Atom 0.000000 -0.067630 0.000000 3 Atom 0.000000 -0.285068 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- 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 -0.5021 0.0000 0.8648 1 Ag(107 Bbb 0.0110 -0.238 -0.085 -0.079 0.0000 1.0000 0.0000 Bcc 0.0213 -0.461 -0.165 -0.154 0.8648 0.0000 0.5021 Baa -0.1293 -17.345 -6.189 -5.786 0.2051 0.0000 0.9787 2 C(13) Bbb -0.0784 -10.523 -3.755 -3.510 0.0000 1.0000 0.0000 Bcc 0.2077 27.868 9.944 9.296 0.9787 0.0000 -0.2051 Baa -0.2273 16.450 5.870 5.487 0.0000 1.0000 0.0000 3 O(17) Bbb -0.2227 16.115 5.750 5.375 0.4843 0.0000 0.8749 Bcc 0.4500 -32.564 -11.620 -10.862 0.8749 0.0000 -0.4843 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:24:37 2008, MaxMem= 1468006400 cpu: 2.1 (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=2.33769099 R2=1.17749247 A1=131.1496049 1\1\GINC-CO-COMPUTE2\FOpt\UB3LYP\LANL2DZ\C1Ag1O1(2)\ZNAMESKI\02-Jun-20 08\0\\#P B3LYP/LANL2DZ Opt(VeryTight) SCF=Tight Int=FineGrid nosymm Po p(Regular) Freq=Raman\\Ag1CONBOT\\0,2\Ag,0.0012591831,0.,-0.21430176\C ,-0.0556804818,0.,2.1226956793\O,0.8118286793,0.,2.9188843287\\Version =IA64L-G03RevE.01\HF=-259.0448624\S2=0.753491\S2-1=0.\S2A=0.750004\RMS D=4.914e-09\RMSF=1.130e-05\Thermal=0.\Dipole=-0.2190025,0.,-0.1815606\ PG=CS [SG(C1Ag1O1)]\\@ FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW. Leave Link 9999 at Mon Jun 2 10:24:37 2008, MaxMem= 1468006400 cpu: 0.1 Job cpu time: 0 days 0 hours 1 minutes 20.3 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 03 at Mon Jun 2 10:24:37 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 ----------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1121,40=1,46=1/1,3,6; 2/15=1,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,70=2,71=2,74=-5,75=4/1,2,3; 4/5=1,7=2,69=2/1; 5/5=2,32=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/28=1/1; 7/10=1,25=1,30=1/1,2,3,16; 1/38=1120,46=1/6(3); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; 3/5=6,6=3,11=2,14=-3,16=1,25=1,30=1,70=5,71=2,74=-5,75=4/1,2,3; 4/5=5,7=2,16=3,69=2/1; 5/5=2,32=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=101,13=10,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,30=1/16; 1/38=1120,46=1/6(-8); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; Leave Link 1 at Mon Jun 2 10:24:38 2008, MaxMem= 1468006400 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) --------- Ag1CONBOT --------- Redundant internal coordinates taken from checkpoint file: Ag1CONBOT.chk Charge = 0 Multiplicity = 2 Ag,0,0.0012591831,0.,-0.21430176 C,0,-0.0556804818,0.,2.1226956793 O,0,0.8118286793,0.,2.9188843287 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 10:24:38 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) 2.3377 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.1775 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 131.1496 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 10:24:38 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 10:24:38 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 0.001259 0.000000 -0.214302 2 6 0 -0.055680 0.000000 2.122696 3 8 0 0.811829 0.000000 2.918884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.337691 0.000000 3 O 3.236337 1.177492 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): 141.6339978 2.7595852 2.7068452 Leave Link 202 at Mon Jun 2 10:24:39 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 72.2312802026 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:24:39 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 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= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:24:40 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 10:24:40 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the checkpoint file: Ag1CONBOT.chk Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7535 Leave Link 401 at Mon Jun 2 10:24:40 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= -259.044862365251 DIIS: error= 1.02D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.044862365251 IErMin= 1 ErrMin= 1.02D-08 ErrMax= 1.02D-08 EMaxC= 1.00D-01 BMatC= 2.21D-14 BMatP= 2.21D-14 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=6.92D-09 MaxDP=7.52D-08 OVMax= 2.48D-07 SCF Done: E(UB+HF-LYP) = -259.044862365 A.U. after 1 cycles Convg = 0.6920D-08 -V/T = 2.5543 S**2 = 0.7535 KE= 1.666620860745D+02 PE=-7.232462473725D+02 EE= 2.253080187302D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 Leave Link 502 at Mon Jun 2 10:24:41 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 17 NBE= 16 NFC= 0 NFV= 0 NROrb= 40 NOA= 17 NOB= 16 NVA= 23 NVB= 24 Leave Link 801 at Mon Jun 2 10:24:41 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 10:24:42 2008, MaxMem= 1468006400 cpu: 1.8 (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 10:24:43 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 10:24:45 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= 1.22D-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 10:24:47 2008, MaxMem= 1468006400 cpu: 6.0 (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 -- -19.25907 -10.34472 -3.62355 -2.26460 -2.26140 Alpha occ. eigenvalues -- -2.26057 -1.17583 -0.57559 -0.48266 -0.47104 Alpha occ. eigenvalues -- -0.43017 -0.35323 -0.35279 -0.34939 -0.34938 Alpha occ. eigenvalues -- -0.33223 -0.18120 Alpha virt. eigenvalues -- -0.07436 -0.07432 -0.01784 -0.00581 0.02260 Alpha virt. eigenvalues -- 0.08826 0.09173 0.11976 0.16237 0.26876 Alpha virt. eigenvalues -- 0.31016 0.48519 0.55228 0.55230 0.57119 Alpha virt. eigenvalues -- 0.59152 0.61675 0.67420 0.70241 0.72491 Alpha virt. eigenvalues -- 0.77537 1.33822 1.68476 Beta occ. eigenvalues -- -19.25657 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37 4PZ -0.00075 0.00000 0.03085 -0.08112 0.02298 38 5PX 0.00063 0.00000 0.00891 -0.02133 0.00011 39 5PY 0.00000 0.00122 0.00000 0.00000 0.00000 40 5PZ -0.00101 0.00000 0.00059 -0.00298 0.01379 26 27 28 29 30 26 4PX 0.22377 27 4PY 0.00000 0.15215 28 4PZ 0.07803 0.00000 0.24915 29 5PX 0.00861 0.00000 -0.01646 0.00643 30 5PY 0.00000 0.02620 0.00000 0.00000 0.00513 31 5PZ -0.02859 0.00000 0.00562 0.00106 0.00000 32 3 O 1S -0.02541 0.00000 -0.02517 0.00112 0.00000 33 2S 0.06157 0.00000 0.06090 0.00036 0.00000 34 3S 0.00487 0.00000 0.00949 0.00899 0.00000 35 4PX -0.03263 0.00000 -0.26008 0.03683 0.00000 36 4PY 0.00000 0.24486 0.00000 0.00000 0.03963 37 4PZ -0.27082 0.00000 -0.01543 -0.00357 0.00000 38 5PX 0.02235 0.00000 -0.06920 0.01062 0.00000 39 5PY 0.00000 0.09676 0.00000 0.00000 0.01529 40 5PZ -0.07625 0.00000 0.02109 -0.00527 0.00000 31 32 33 34 35 31 5PZ 0.00788 32 3 O 1S 0.00049 1.05926 33 2S 0.00098 -0.13012 0.30368 34 3S 0.01311 -0.12200 0.26008 0.25983 35 4PX 0.00351 -0.01417 0.02594 0.10739 0.40526 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.05254 -0.01141 0.01869 0.09579 0.01589 38 5PX -0.00439 -0.01474 0.03497 0.04606 0.11877 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.01484 -0.01254 0.02908 0.03896 -0.03385 36 37 38 39 40 36 4PY 0.40463 37 4PZ 0.00000 0.42423 38 5PX 0.00000 -0.03679 0.04183 39 5PY 0.16141 0.00000 0.00000 0.06461 40 5PZ 0.00000 0.12841 -0.02004 0.00000 0.04534 Full Mulliken population analysis: 1 2 3 4 5 1 1 Ag 1S 1.98440 2 2S -0.00179 0.41731 3 3S 0.00564 0.15471 0.12065 4 4PX 0.00000 0.00000 0.00000 1.99604 5 4PY 0.00000 0.00000 0.00000 0.00000 1.99572 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00208 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00228 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 -0.00016 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.00016 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 -0.00044 0.00048 0.00000 0.00000 24 2S -0.00005 0.00555 -0.00703 0.00000 0.00000 25 3S -0.00012 0.00384 -0.01958 -0.00001 0.00000 26 4PX 0.00000 0.00018 0.00006 -0.00004 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 -0.00002 28 4PZ 0.00004 0.02515 0.00502 0.00000 0.00000 29 5PX 0.00003 0.00059 0.00030 -0.00009 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 -0.00004 31 5PZ 0.00294 0.03093 0.01158 0.00001 0.00000 32 3 O 1S 0.00000 0.00001 -0.00006 0.00000 0.00000 33 2S 0.00000 -0.00030 0.00076 0.00000 0.00000 34 3S 0.00000 0.00030 0.00513 0.00000 0.00000 35 4PX 0.00000 0.00019 0.00016 0.00000 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 -0.00228 -0.00259 0.00000 0.00000 38 5PX 0.00001 0.00205 0.00134 0.00000 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ -0.00007 -0.00917 -0.00689 -0.00001 0.00000 6 7 8 9 10 6 4PZ 2.00467 7 5PX 0.00000 0.00329 8 5PY 0.00000 0.00000 0.00017 9 5PZ -0.00053 0.00000 0.00000 0.03501 10 6PX 0.00000 0.00005 0.00000 0.00000 0.00018 11 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 6PZ -0.00022 0.00000 0.00000 0.00492 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 0.00000 -0.00156 0.00000 24 2S -0.00038 0.00003 0.00000 0.02121 0.00002 25 3S -0.00366 0.00026 0.00000 0.06082 0.00003 26 4PX 0.00003 0.00377 0.00000 -0.00070 0.00010 27 4PY 0.00000 0.00000 0.00048 0.00000 0.00000 28 4PZ -0.00125 0.00003 0.00000 0.01021 0.00000 29 5PX 0.00003 0.00206 0.00000 -0.00031 0.00022 30 5PY 0.00000 0.00000 0.00035 0.00000 0.00000 31 5PZ -0.00028 -0.00016 0.00000 -0.00586 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 0.00004 -0.00002 33 2S 0.00000 -0.00001 0.00000 -0.00087 0.00021 34 3S 0.00001 -0.00027 0.00000 -0.00098 0.00052 35 4PX 0.00000 -0.00014 0.00000 -0.00135 0.00010 36 4PY 0.00000 0.00000 0.00008 0.00000 0.00000 37 4PZ 0.00000 0.00045 0.00000 -0.00159 -0.00002 38 5PX 0.00004 -0.00033 0.00000 -0.00250 0.00018 39 5PY 0.00000 0.00000 0.00020 0.00000 0.00000 40 5PZ -0.00007 0.00036 0.00000 0.00079 -0.00003 11 12 13 14 15 11 6PY 0.00018 12 6PZ 0.00000 0.00287 13 7D 0 0.00000 0.00000 1.48798 14 7D+1 0.00000 0.00000 0.00000 1.50880 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.49549 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 0.17618 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.17871 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.17906 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 -0.00052 0.00000 0.00000 25 3S 0.00000 0.00501 -0.00364 -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 0.00323 -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 0.00051 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 1.51885 17 7D-2 0.00000 1.51877 18 8D 0 0.00000 0.00000 0.11709 19 8D+1 0.00000 0.00000 0.00000 0.11818 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.11944 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 -0.00005 -0.00003 0.00000 25 3S 0.00000 0.00000 -0.00348 -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 0.00434 -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 -0.00283 -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 0.52847 25 3S 0.00000 0.00000 -0.03925 0.36657 0.54478 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 -0.05317 -0.06694 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 0.03349 -0.00043 38 5PX 0.00001 0.00000 -0.00108 0.01005 -0.01566 39 5PY 0.00000 0.00003 0.00000 0.00000 0.00000 40 5PZ 0.00003 0.00000 -0.00092 0.00916 0.00187 26 27 28 29 30 26 4PX 0.53541 27 4PY 0.00000 0.30783 28 4PZ 0.00000 0.00000 0.48540 29 5PX 0.02651 0.00000 0.00000 0.02615 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 0.03459 0.00000 0.02920 0.00066 0.00000 34 3S 0.00653 0.00000 0.00342 0.01005 0.00000 35 4PX 0.01180 0.00000 0.11696 0.00380 0.00000 36 4PY 0.00000 0.07818 0.00000 0.00000 0.01434 37 4PZ 0.11874 0.00000 0.00180 -0.00075 0.00000 38 5PX 0.00046 0.00000 0.03401 0.00129 0.00000 39 5PY 0.00000 0.07370 0.00000 0.00000 0.01869 40 5PZ 0.03301 0.00000 0.00475 -0.00060 0.00000 31 32 33 34 35 31 5PZ 0.03179 32 3 O 1S 0.00011 2.11870 33 2S -0.00012 -0.07123 0.60995 34 3S 0.00864 -0.04479 0.41235 0.52176 35 4PX -0.00309 0.00000 0.00000 0.00000 0.86599 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00870 0.00000 0.00000 0.00000 0.00000 38 5PX -0.00210 0.00000 0.00000 0.00000 0.13478 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.00636 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.80793 37 4PZ 0.00000 0.86366 38 5PX 0.00000 0.00000 0.10113 39 5PY 0.16236 0.00000 0.00000 0.12786 40 5PZ 0.00000 0.13478 0.00000 0.00000 0.09901 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 Ag 1S 1.99104 0.99552 0.99552 0.00000 2 2S 0.62685 0.55036 0.07649 0.47387 3 3S 0.26968 0.25014 0.01954 0.23061 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 0.00767 0.00379 0.00388 8 5PY 0.00358 0.00192 0.00166 0.00026 9 5PZ 0.11674 0.07230 0.04444 0.02786 10 6PX 0.00141 0.00079 0.00061 0.00018 11 6PY 0.00127 0.00062 0.00066 -0.00004 12 6PZ 0.01572 0.01244 0.00328 0.00915 13 7D 0 1.66378 0.82687 0.83691 -0.01004 14 7D+1 1.68935 0.84252 0.84684 -0.00432 15 7D-1 1.67739 0.83544 0.84194 -0.00650 16 7D+2 1.69950 0.84654 0.85297 -0.00643 17 7D-2 1.69946 0.84650 0.85296 -0.00645 18 8D 0 0.29294 0.14992 0.14302 0.00691 19 8D+1 0.30122 0.15369 0.14753 0.00616 20 8D-1 0.30410 0.15536 0.14874 0.00662 21 8D+2 0.30041 0.15343 0.14697 0.00646 22 8D-2 0.30047 0.15346 0.14700 0.00646 23 2 C 1S 1.99848 0.99926 0.99922 0.00004 24 2S 0.90199 0.46277 0.43922 0.02356 25 3S 0.80054 0.40555 0.39499 0.01056 26 4PX 0.76957 0.43380 0.33578 0.09802 27 4PY 0.49171 0.24794 0.24378 0.00416 28 4PZ 0.73076 0.35978 0.37098 -0.01119 29 5PX 0.07634 0.04899 0.02735 0.02164 30 5PY 0.07890 0.03946 0.03945 0.00001 31 5PZ 0.10166 0.07275 0.02892 0.04383 32 3 O 1S 1.99922 0.99961 0.99961 -0.00001 33 2S 0.99532 0.49893 0.49639 0.00255 34 3S 0.80901 0.40384 0.40517 -0.00133 35 4PX 1.15737 0.60588 0.55149 0.05439 36 4PY 1.06300 0.53054 0.53245 -0.00191 37 4PZ 1.15061 0.58372 0.56689 0.01684 38 5PX 0.26437 0.12882 0.13555 -0.00673 39 5PY 0.38233 0.18998 0.19235 -0.00237 40 5PZ 0.26845 0.13626 0.13219 0.00406 Condensed to atoms (all electrons): 1 2 3 1 Ag 18.808752 0.168115 -0.016505 2 C 0.168115 5.248122 0.533719 3 O -0.016505 0.533719 7.572468 Mulliken atomic charges: 1 1 Ag 0.039638 2 C 0.050044 3 O -0.089682 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.039638 2 C 0.050044 3 O -0.089682 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Ag 0.766814 -0.017374 -0.005564 2 C -0.017374 0.274088 -0.066086 3 O -0.005564 -0.066086 0.137146 Mulliken atomic spin densities: 1 1 Ag 0.743876 2 C 0.190628 3 O 0.065496 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Ag -0.058903 2 C 0.754522 3 O -0.695619 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.058903 2 C 0.754522 3 O -0.695619 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 434.4018 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5566 Y= 0.0000 Z= -0.4615 Tot= 0.7231 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.2261 YY= -30.5202 ZZ= -34.6965 XY= 0.0000 XZ= -1.3597 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2548 YY= 1.9607 ZZ= -2.2155 XY= 0.0000 XZ= -1.3597 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.2149 YYY= 0.0000 ZZZ= -77.4510 XYY= -4.1073 XXY= 0.0000 XXZ= -25.0981 XZZ= -10.8322 YZZ= 0.0000 YYZ= -20.4770 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -60.4821 YYYY= -38.0430 ZZZZ= -508.3235 XXXY= 0.0000 XXXZ= -35.6411 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -57.3413 ZZZY= 0.0000 XXYY= -16.2536 XXZZ= -96.6898 YYZZ= -80.2649 XXYZ= 0.0000 YYXZ= -10.9459 ZZXY= 0.0000 N-N= 7.223128020259D+01 E-N=-7.232462467113D+02 KE= 1.666620860745D+02 Orbital energies and kinetic energies (alpha): 1 2 12 O -0.35323 3.33378 13 O -0.35279 3.34426 14 O -0.34939 3.35970 15 O -0.34938 3.35984 16 O -0.33223 3.03765 17 O -0.18120 0.78356 18 V -0.07436 1.57026 19 V -0.07432 1.48112 20 V -0.01784 0.26089 21 V -0.00581 0.53299 22 V 0.02260 0.32569 Orbital energies and kinetic energies (beta): 1 2 12 O -0.34928 3.36189 13 O -0.34854 3.37300 14 O -0.34547 3.38745 15 O -0.34542 3.38754 16 O -0.32528 3.01545 17 V -0.11738 0.73921 18 V -0.06860 1.60342 19 V -0.05189 1.44833 20 V -0.00676 0.28671 21 V 0.00279 0.45539 22 V 0.02643 0.29474 Total kinetic energy from orbitals= 1.666620860745D+02 Exact polarizability: 52.474 0.000 51.280 7.444 0.001 111.950 Approx polarizability: 67.715 0.000 58.607 16.011 0.000 169.746 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00018 -0.03215 -0.01147 -0.01072 2 C(13) 0.13992 157.29414 56.12646 52.46768 3 O(17) 0.02334 -14.15109 -5.04946 -4.72030 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.007779 0.010963 -0.018742 2 Atom 0.193506 -0.078419 -0.115087 3 Atom 0.292213 -0.227331 -0.064882 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.023221 0.000000 2 Atom 0.000000 -0.067629 0.000000 3 Atom 0.000000 -0.285068 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- 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 -0.5021 0.0000 0.8648 1 Ag(107 Bbb 0.0110 -0.238 -0.085 -0.079 0.0000 1.0000 0.0000 Bcc 0.0213 -0.461 -0.165 -0.154 0.8648 0.0000 0.5021 Baa -0.1293 -17.345 -6.189 -5.786 0.2051 0.0000 0.9787 2 C(13) Bbb -0.0784 -10.523 -3.755 -3.510 0.0000 1.0000 0.0000 Bcc 0.2077 27.868 9.944 9.296 0.9787 0.0000 -0.2051 Baa -0.2273 16.450 5.870 5.487 0.0000 1.0000 0.0000 3 O(17) Bbb -0.2227 16.115 5.750 5.375 0.4843 0.0000 0.8749 Bcc 0.4500 -32.564 -11.620 -10.862 0.8749 0.0000 -0.4843 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:24:48 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 10:24:51 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 10:24:51 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 10:24:57 2008, MaxMem= 1468006400 cpu: 11.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.19002258D-01 4.26170286D-12-1.81558703D-01 Polarizability= 5.24742967D+01 4.73914719D-04 5.12799136D+01 7.44430924D+00 7.70960415D-04 1.11950127D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000025723 0.000000000 0.000003533 2 6 0.000007271 0.000000000 0.000004392 3 8 0.000018452 0.000000000 -0.000007924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025723 RMS 0.000011302 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.268785D-02 2 0.000000D+00 0.434894D-03 3 0.767446D-03 0.000000D+00 0.187077D-01 4 -0.232941D-02 0.000000D+00 0.132566D-01 0.510845D+00 5 0.000000D+00 -0.429700D-03 0.000000D+00 0.000000D+00 0.363497D-03 6 0.597968D-02 0.000000D+00 -0.229886D-02 0.448992D+00 0.000000D+00 7 -0.358445D-03 0.000000D+00 -0.140241D-01 -0.508516D+00 0.000000D+00 8 0.000000D+00 -0.519378D-05 0.000000D+00 0.000000D+00 0.662034D-04 9 -0.674713D-02 0.000000D+00 -0.164089D-01 -0.462249D+00 0.000000D+00 6 7 8 9 6 0.435693D+00 7 -0.454972D+00 0.508874D+00 8 0.000000D+00 0.000000D+00 -0.610096D-04 9 -0.433394D+00 0.468996D+00 0.000000D+00 0.449803D+00 Force constants in internal coordinates: 1 2 3 1 0.186421D-01 2 0.213117D-01 0.949182D+00 3 0.546977D-02 0.236897D-01 0.475970D-01 Leave Link 716 at Mon Jun 2 10:24:57 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will not be used. Leave Link 106 at Mon Jun 2 10:24:57 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 72.2312802026 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:24:58 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= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:24:58 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 72.2533653498 hartrees. Leave Link 303 at Mon Jun 2 10:24:59 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 10:24:59 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= -259.045276219541 DIIS: error= 9.68D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.045276219541 IErMin= 1 ErrMin= 9.68D-04 ErrMax= 9.68D-04 EMaxC= 1.00D-01 BMatC= 7.40D-05 BMatP= 7.40D-05 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.68D-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= -259.045320886832 Delta-E= -0.000044667291 Rises=F Damp=F DIIS: error= 1.25D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.045320886832 IErMin= 1 ErrMin= 9.68D-04 ErrMax= 1.25D-03 EMaxC= 1.00D-01 BMatC= 2.05D-04 BMatP= 7.40D-05 IDIUse=3 WtCom= 2.21D-01 WtEn= 7.79D-01 Coeff-Com: 0.659D+00 0.341D+00 Coeff-En: 0.205D+00 0.795D+00 Coeff: 0.305D+00 0.695D+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=-4.47D-05 OVMax= 5.79D-03 Cycle 3 Pass 1 IDiag 1: E= -259.045263818391 Delta-E= 0.000057068441 Rises=F Damp=F DIIS: error= 1.98D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -259.045320886832 IErMin= 1 ErrMin= 9.68D-04 ErrMax= 1.98D-03 EMaxC= 1.00D-01 BMatC= 5.33D-04 BMatP= 7.40D-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= 5.71D-05 OVMax= 3.14D-03 Cycle 4 Pass 1 IDiag 1: E= -259.045368578361 Delta-E= -0.000104759970 Rises=F Damp=F DIIS: error= 1.68D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.045368578361 IErMin= 4 ErrMin= 1.68D-04 ErrMax= 1.68D-04 EMaxC= 1.00D-01 BMatC= 3.80D-06 BMatP= 7.40D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.68D-03 Coeff-Com: -0.834D-02 0.137D+00 0.165D-01 0.855D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.833D-02 0.137D+00 0.165D-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= -259.045369597358 Delta-E= -0.000001018997 Rises=F Damp=F DIIS: error= 2.52D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.045369597358 IErMin= 5 ErrMin= 2.52D-05 ErrMax= 2.52D-05 EMaxC= 1.00D-01 BMatC= 1.58D-07 BMatP= 3.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-01 0.340D-01-0.149D-01 0.470D+00 0.525D+00 Coeff: -0.141D-01 0.340D-01-0.149D-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= -259.045369670356 Delta-E= -0.000000072999 Rises=F Damp=F DIIS: error= 8.09D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.045369670356 IErMin= 6 ErrMin= 8.09D-06 ErrMax= 8.09D-06 EMaxC= 1.00D-01 BMatC= 9.55D-09 BMatP= 1.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.460D-02-0.669D-02-0.955D-02 0.756D-01 0.223D+00 0.722D+00 Coeff: -0.460D-02-0.669D-02-0.955D-02 0.756D-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=-7.30D-08 OVMax= 5.53D-05 Cycle 7 Pass 1 IDiag 1: E= -259.045369674170 Delta-E= -0.000000003814 Rises=F Damp=F DIIS: error= 2.80D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.045369674170 IErMin= 7 ErrMin= 2.80D-06 ErrMax= 2.80D-06 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 9.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.712D-03-0.812D-02-0.328D-02-0.189D-01 0.636D-01 0.326D+00 Coeff-Com: 0.641D+00 Coeff: -0.712D-03-0.812D-02-0.328D-02-0.189D-01 0.636D-01 0.326D+00 Coeff: 0.641D+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= -259.045369674647 Delta-E= -0.000000000476 Rises=F Damp=F DIIS: error= 4.58D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.045369674647 IErMin= 8 ErrMin= 4.58D-07 ErrMax= 4.58D-07 EMaxC= 1.00D-01 BMatC= 4.29D-11 BMatP= 1.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.341D-03-0.825D-03 0.414D-03-0.101D-01-0.615D-02-0.261D-01 Coeff-Com: 0.864D-01 0.956D+00 Coeff: 0.341D-03-0.825D-03 0.414D-03-0.101D-01-0.615D-02-0.261D-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=2.48D-06 DE=-4.76D-10 OVMax= 3.87D-06 Cycle 9 Pass 1 IDiag 1: E= -259.045369674670 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 6.45D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.045369674670 IErMin= 9 ErrMin= 6.45D-08 ErrMax= 6.45D-08 EMaxC= 1.00D-01 BMatC= 6.51D-13 BMatP= 4.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.549D-05 0.317D-03 0.444D-04 0.159D-02-0.686D-03-0.596D-02 Coeff-Com: -0.292D-01-0.561D-01 0.109D+01 Coeff: -0.549D-05 0.317D-03 0.444D-04 0.159D-02-0.686D-03-0.596D-02 Coeff: -0.292D-01-0.561D-01 0.109D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.73D-08 MaxDP=4.24D-07 DE=-2.30D-11 OVMax= 9.25D-07 Cycle 10 Pass 1 IDiag 1: E= -259.045369674670 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.18D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.045369674670 IErMin=10 ErrMin= 3.18D-08 ErrMax= 3.18D-08 EMaxC= 1.00D-01 BMatC= 9.63D-14 BMatP= 6.51D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-04-0.411D-04-0.263D-04 0.165D-04 0.822D-03 0.216D-02 Coeff-Com: 0.221D-02-0.365D-01-0.283D+00 0.131D+01 Coeff: -0.130D-04-0.411D-04-0.263D-04 0.165D-04 0.822D-03 0.216D-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=1.35D-08 MaxDP=1.95D-07 DE=-7.96D-13 OVMax= 2.69D-07 Cycle 11 Pass 1 IDiag 1: E= -259.045369674671 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.16D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -259.045369674671 IErMin=11 ErrMin= 1.16D-08 ErrMax= 1.16D-08 EMaxC= 1.00D-01 BMatC= 1.63D-14 BMatP= 9.63D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-05-0.239D-04-0.336D-05-0.146D-03-0.267D-03 0.487D-03 Coeff-Com: 0.327D-02 0.124D-01-0.587D-01-0.259D+00 0.130D+01 Coeff: 0.273D-05-0.239D-04-0.336D-05-0.146D-03-0.267D-03 0.487D-03 Coeff: 0.327D-02 0.124D-01-0.587D-01-0.259D+00 0.130D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.11D-09 MaxDP=8.34D-08 DE=-3.41D-13 OVMax= 9.87D-08 SCF Done: E(UB+HF-LYP) = -259.045369675 A.U. after 11 cycles Convg = 0.5114D-08 -V/T = 2.5543 S**2 = 0.7535 KE= 1.666635254828D+02 PE=-7.232751397711D+02 EE= 2.253128792639D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 Leave Link 502 at Mon Jun 2 10:25:01 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 10:25:01 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 3. Will process 4 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1117. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Mon Jun 2 10:25:02 2008, MaxMem= 1468006400 cpu: 1.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 3. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Jun 2 10:25:02 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 3. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1468006374. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Mon Jun 2 10:25:05 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= 6.69D-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 0.520640D+02 2 0.000000D+00 0.511186D+02 3 0.610736D+01 0.000000D+00 0.111637D+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 10:25:06 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 -- -19.25959 -10.34566 -3.62386 -2.26493 -2.26174 Alpha occ. eigenvalues -- -2.26088 -1.17661 -0.57682 -0.48358 -0.47197 Alpha occ. eigenvalues -- -0.43040 -0.35357 -0.35309 -0.34970 -0.34969 Alpha occ. eigenvalues -- -0.33250 -0.18175 Alpha virt. eigenvalues -- -0.07468 -0.07415 -0.01861 -0.00606 0.02276 Alpha virt. eigenvalues -- 0.08907 0.09164 0.11925 0.16208 0.26899 Alpha virt. eigenvalues -- 0.31023 0.48494 0.55204 0.55212 0.56974 Alpha virt. eigenvalues -- 0.59104 0.61617 0.67364 0.70124 0.72376 Alpha virt. eigenvalues -- 0.77466 1.33813 1.68384 Beta occ. eigenvalues -- -19.25709 -10.34267 -3.62263 -2.26443 -2.26087 Beta occ. eigenvalues -- -2.26010 -1.17165 -0.57065 -0.47120 -0.46935 Beta occ. eigenvalues -- -0.41922 -0.34964 -0.34887 -0.34580 -0.34574 Beta occ. eigenvalues -- -0.32554 Beta virt. eigenvalues -- -0.11783 -0.06891 -0.05144 -0.00782 0.00256 Beta virt. eigenvalues -- 0.02658 0.09813 0.10223 0.13049 0.16800 Beta virt. eigenvalues -- 0.27664 0.31220 0.49347 0.56524 0.56537 Beta virt. eigenvalues -- 0.57691 0.60178 0.62145 0.68078 0.70850 Beta virt. eigenvalues -- 0.72683 0.78513 1.34383 1.68687 Condensed to atoms (all electrons): 1 2 3 1 Ag 18.809091 0.168560 -0.016980 2 C 0.168560 5.241412 0.533639 3 O -0.016980 0.533639 7.579060 Mulliken atomic charges: 1 1 Ag 0.039329 2 C 0.056389 3 O -0.095719 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.039329 2 C 0.056389 3 O -0.095719 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Ag 0.767150 -0.016938 -0.006013 2 C -0.016938 0.273263 -0.065632 3 O -0.006013 -0.065632 0.136754 Mulliken atomic spin densities: 1 1 Ag 0.744198 2 C 0.190693 3 O 0.065109 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Ag -0.055121 2 C 0.747374 3 O -0.692253 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.055121 2 C 0.747374 3 O -0.692253 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 434.4828 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8077 Y= 0.0000 Z= -0.4941 Tot= 0.9468 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.2780 YY= -30.5196 ZZ= -34.7541 XY= 0.0000 XZ= -1.3942 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2392 YY= 1.9977 ZZ= -2.2369 XY= 0.0000 XZ= -1.3942 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.1008 YYY= 0.0000 ZZZ= -77.8289 XYY= -4.3968 XXY= 0.0000 XXZ= -25.1809 XZZ= -11.4541 YZZ= 0.0000 YYZ= -20.4980 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -60.8372 YYYY= -38.0758 ZZZZ= -509.4320 XXXY= 0.0000 XXXZ= -35.5069 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -58.0256 ZZZY= 0.0000 XXYY= -16.3160 XXZZ= -96.9298 YYZZ= -80.2623 XXYZ= 0.0000 YYXZ= -10.8822 ZZXY= 0.0000 N-N= 7.225336534975D+01 E-N=-7.232751400127D+02 KE= 1.666635254828D+02 Exact polarizability: 52.064 0.000 51.119 6.107 0.000 111.637 Approx polarizability: 67.154 0.000 58.449 14.094 0.000 169.048 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00017 -0.03175 -0.01133 -0.01059 2 C(13) 0.14055 158.00431 56.37987 52.70457 3 O(17) 0.02326 -14.10207 -5.03197 -4.70394 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.007956 0.010873 -0.018830 2 Atom 0.194377 -0.078828 -0.115549 3 Atom 0.290933 -0.227285 -0.063648 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.022745 0.000000 2 Atom 0.000000 -0.068082 0.000000 3 Atom 0.000000 -0.285536 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0318 0.691 0.246 0.230 -0.4963 0.0000 0.8682 1 Ag(107 Bbb 0.0109 -0.236 -0.084 -0.079 0.0000 1.0000 0.0000 Bcc 0.0210 -0.455 -0.162 -0.152 0.8682 0.0000 0.4963 Baa -0.1298 -17.424 -6.217 -5.812 0.2055 0.0000 0.9787 2 C(13) Bbb -0.0788 -10.578 -3.774 -3.528 0.0000 1.0000 0.0000 Bcc 0.2087 28.002 9.992 9.340 0.9787 0.0000 -0.2055 Baa -0.2273 16.446 5.868 5.486 0.0000 1.0000 0.0000 3 O(17) Bbb -0.2225 16.097 5.744 5.369 0.4861 0.0000 0.8739 Bcc 0.4497 -32.543 -11.612 -10.855 0.8739 0.0000 -0.4861 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:25:07 2008, MaxMem= 1468006400 cpu: 2.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-3.17781601D-01 4.09678651D-12-1.94381737D-01 Polarizability= 5.20640303D+01-1.07139548D-08 5.11185791D+01 6.10736103D+00 2.86255781D-08 1.11637442D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000186144 0.000000000 0.000134522 2 6 -0.000401078 0.000000000 -0.000848430 3 8 0.000587223 0.000000000 0.000713907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000848430 RMS 0.000445713 Leave Link 716 at Mon Jun 2 10:25:07 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Leave Link 106 at Mon Jun 2 10:25:08 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 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 72.2312802026 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:25:08 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= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:25:09 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 72.2091950554 hartrees. Leave Link 303 at Mon Jun 2 10:25:09 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7535 Leave Link 401 at Mon Jun 2 10:25:09 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= -259.044448510959 DIIS: error= 9.68D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.044448510959 IErMin= 1 ErrMin= 9.68D-04 ErrMax= 9.68D-04 EMaxC= 1.00D-01 BMatC= 7.40D-05 BMatP= 7.40D-05 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.68D-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= -259.044492435555 Delta-E= -0.000043924595 Rises=F Damp=F DIIS: error= 1.27D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.044492435555 IErMin= 1 ErrMin= 9.68D-04 ErrMax= 1.27D-03 EMaxC= 1.00D-01 BMatC= 2.11D-04 BMatP= 7.40D-05 IDIUse=3 WtCom= 2.19D-01 WtEn= 7.81D-01 Coeff-Com: 0.663D+00 0.337D+00 Coeff-En: 0.216D+00 0.784D+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= -259.044437176220 Delta-E= 0.000055259334 Rises=F Damp=F DIIS: error= 1.97D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -259.044492435555 IErMin= 1 ErrMin= 9.68D-04 ErrMax= 1.97D-03 EMaxC= 1.00D-01 BMatC= 5.30D-04 BMatP= 7.40D-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= 5.53D-05 OVMax= 3.13D-03 Cycle 4 Pass 1 IDiag 1: E= -259.044541465840 Delta-E= -0.000104289619 Rises=F Damp=F DIIS: error= 1.60D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.044541465840 IErMin= 4 ErrMin= 1.60D-04 ErrMax= 1.60D-04 EMaxC= 1.00D-01 BMatC= 3.43D-06 BMatP= 7.40D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 Coeff-Com: -0.130D-01 0.122D+00 0.108D-01 0.880D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.130D-01 0.122D+00 0.108D-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=4.60D-04 DE=-1.04D-04 OVMax= 9.16D-04 Cycle 5 Pass 1 IDiag 1: E= -259.044542408705 Delta-E= -0.000000942865 Rises=F Damp=F DIIS: error= 2.09D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.044542408705 IErMin= 5 ErrMin= 2.09D-05 ErrMax= 2.09D-05 EMaxC= 1.00D-01 BMatC= 1.26D-07 BMatP= 3.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-01 0.328D-01-0.136D-01 0.474D+00 0.521D+00 Coeff: -0.147D-01 0.328D-01-0.136D-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=-9.43D-07 OVMax= 3.44D-04 Cycle 6 Pass 1 IDiag 1: E= -259.044542462575 Delta-E= -0.000000053871 Rises=F Damp=F DIIS: error= 7.29D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.044542462575 IErMin= 6 ErrMin= 7.29D-06 ErrMax= 7.29D-06 EMaxC= 1.00D-01 BMatC= 8.97D-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 0.214D-01 0.220D+00 0.782D+00 Coeff: -0.310D-02-0.113D-01-0.807D-02 0.214D-01 0.220D+00 0.782D+00 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.02D-06 MaxDP=2.33D-05 DE=-5.39D-08 OVMax= 6.01D-05 Cycle 7 Pass 1 IDiag 1: E= -259.044542466565 Delta-E= -0.000000003990 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.044542466565 IErMin= 7 ErrMin= 1.44D-06 ErrMax= 1.44D-06 EMaxC= 1.00D-01 BMatC= 5.78D-10 BMatP= 8.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.423D-03-0.728D-02-0.250D-02-0.226D-01 0.705D-01 0.279D+00 Coeff-Com: 0.683D+00 Coeff: -0.423D-03-0.728D-02-0.250D-02-0.226D-01 0.705D-01 0.279D+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=4.68D-06 DE=-3.99D-09 OVMax= 1.45D-05 Cycle 8 Pass 1 IDiag 1: E= -259.044542466832 Delta-E= -0.000000000267 Rises=F Damp=F DIIS: error= 6.28D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.044542466832 IErMin= 8 ErrMin= 6.28D-07 ErrMax= 6.28D-07 EMaxC= 1.00D-01 BMatC= 5.37D-11 BMatP= 5.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.357D-03-0.761D-03 0.394D-03-0.100D-01-0.560D-02-0.332D-01 Coeff-Com: 0.213D+00 0.836D+00 Coeff: 0.357D-03-0.761D-03 0.394D-03-0.100D-01-0.560D-02-0.332D-01 Coeff: 0.213D+00 0.836D+00 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.24D-07 MaxDP=2.05D-06 DE=-2.67D-10 OVMax= 6.58D-06 Cycle 9 Pass 1 IDiag 1: E= -259.044542466859 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 5.88D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.044542466859 IErMin= 9 ErrMin= 5.88D-08 ErrMax= 5.88D-08 EMaxC= 1.00D-01 BMatC= 1.16D-12 BMatP= 5.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-04 0.374D-03 0.475D-04 0.210D-02-0.116D-02-0.826D-02 Coeff-Com: -0.552D-01-0.284D-01 0.109D+01 Coeff: -0.181D-04 0.374D-03 0.475D-04 0.210D-02-0.116D-02-0.826D-02 Coeff: -0.552D-01-0.284D-01 0.109D+01 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.46D-08 MaxDP=4.66D-07 DE=-2.64D-11 OVMax= 1.58D-06 Cycle 10 Pass 1 IDiag 1: E= -259.044542466860 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.93D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.044542466860 IErMin=10 ErrMin= 2.93D-08 ErrMax= 2.93D-08 EMaxC= 1.00D-01 BMatC= 1.88D-13 BMatP= 1.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-04-0.459D-04-0.258D-04 0.373D-04 0.123D-02 0.277D-02 Coeff-Com: -0.529D-02-0.358D-01-0.273D+00 0.131D+01 Coeff: -0.163D-04-0.459D-04-0.258D-04 0.373D-04 0.123D-02 0.277D-02 Coeff: -0.529D-02-0.358D-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=2.17D-07 DE=-1.59D-12 OVMax= 4.78D-07 Cycle 11 Pass 1 IDiag 1: E= -259.044542466860 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.66D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -259.044542466860 IErMin=11 ErrMin= 9.66D-09 ErrMax= 9.66D-09 EMaxC= 1.00D-01 BMatC= 1.32D-14 BMatP= 1.88D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.245D-05-0.219D-04-0.429D-05-0.137D-03-0.183D-03 0.537D-03 Coeff-Com: 0.552D-02 0.563D-02-0.443D-01-0.144D+00 0.118D+01 Coeff: 0.245D-05-0.219D-04-0.429D-05-0.137D-03-0.183D-03 0.537D-03 Coeff: 0.552D-02 0.563D-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=4.96D-09 MaxDP=5.49D-08 DE= 1.14D-13 OVMax= 1.37D-07 SCF Done: E(UB+HF-LYP) = -259.044542467 A.U. after 11 cycles Convg = 0.4955D-08 -V/T = 2.5543 S**2 = 0.7534 KE= 1.666605366200D+02 PE=-7.232142102813D+02 EE= 2.252999361390D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 Leave Link 502 at Mon Jun 2 10:25:11 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 10:25:11 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 10:25:12 2008, MaxMem= 1468006400 cpu: 1.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 3. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Jun 2 10:25:12 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 3. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1468006374. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Mon Jun 2 10:25:15 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= 7.13D-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 0.529073D+02 2 0.000000D+00 0.514211D+02 3 0.879662D+01 0.000000D+00 0.112198D+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 10:25:17 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 -- -19.25871 -10.34394 -3.62331 -2.26436 -2.26115 Alpha occ. eigenvalues -- -2.26033 -1.17519 -0.57449 -0.48185 -0.47024 Alpha occ. eigenvalues -- -0.43004 -0.35297 -0.35255 -0.34915 -0.34915 Alpha occ. eigenvalues -- -0.33204 -0.18080 Alpha virt. eigenvalues -- -0.07466 -0.07413 -0.01709 -0.00561 0.02242 Alpha virt. eigenvalues -- 0.08696 0.09179 0.12074 0.16269 0.26851 Alpha virt. eigenvalues -- 0.31001 0.48537 0.55244 0.55249 0.57256 Alpha virt. eigenvalues -- 0.59194 0.61727 0.67466 0.70352 0.72598 Alpha virt. eigenvalues -- 0.77602 1.33824 1.68557 Beta occ. eigenvalues -- -19.25621 -10.34100 -3.62205 -2.26384 -2.26026 Beta occ. eigenvalues -- -2.25953 -1.17022 -0.56831 -0.46941 -0.46761 Beta occ. eigenvalues -- -0.41899 -0.34900 -0.34828 -0.34522 -0.34517 Beta occ. eigenvalues -- -0.32512 Beta virt. eigenvalues -- -0.11708 -0.06840 -0.05254 -0.00572 0.00299 Beta virt. eigenvalues -- 0.02625 0.09572 0.10245 0.13221 0.16870 Beta virt. eigenvalues -- 0.27611 0.31197 0.49401 0.56573 0.56574 Beta virt. eigenvalues -- 0.57995 0.60284 0.62238 0.68178 0.71062 Beta virt. eigenvalues -- 0.72900 0.78649 1.34400 1.68860 Condensed to atoms (all electrons): 1 2 3 1 Ag 18.809637 0.167118 -0.016011 2 C 0.167118 5.254712 0.533922 3 O -0.016011 0.533922 7.565592 Mulliken atomic charges: 1 1 Ag 0.039256 2 C 0.044247 3 O -0.083503 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.039256 2 C 0.044247 3 O -0.083503 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Ag 0.767762 -0.018338 -0.005096 2 C -0.018338 0.274610 -0.066321 3 O -0.005096 -0.066321 0.137138 Mulliken atomic spin densities: 1 1 Ag 0.744328 2 C 0.189951 3 O 0.065721 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Ag -0.063376 2 C 0.762126 3 O -0.698749 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.063376 2 C 0.762126 3 O -0.698749 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 434.3339 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3036 Y= 0.0000 Z= -0.4224 Tot= 0.5202 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.1933 YY= -30.5284 ZZ= -34.6297 XY= 0.0000 XZ= -1.3267 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2572 YY= 1.9220 ZZ= -2.1792 XY= 0.0000 XZ= -1.3267 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.3230 YYY= 0.0000 ZZZ= -77.0161 XYY= -3.8159 XXY= 0.0000 XXZ= -25.0024 XZZ= -10.2059 YZZ= 0.0000 YYZ= -20.4506 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -60.3376 YYYY= -38.0764 ZZZZ= -507.1263 XXXY= 0.0000 XXXZ= -35.7838 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -56.6609 ZZZY= 0.0000 XXYY= -16.2374 XXZZ= -96.4778 YYZZ= -80.2819 XXYZ= 0.0000 YYXZ= -11.0130 ZZXY= 0.0000 N-N= 7.220919505544D+01 E-N=-7.232142100168D+02 KE= 1.666605366200D+02 Exact polarizability: 52.907 0.000 51.421 8.797 0.000 112.198 Approx polarizability: 68.299 0.000 58.769 17.943 0.000 170.221 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00018 -0.03232 -0.01153 -0.01078 2 C(13) 0.13931 156.61269 55.88330 52.24037 3 O(17) 0.02336 -14.16212 -5.05340 -4.72397 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.007705 0.011044 -0.018749 2 Atom 0.192361 -0.077812 -0.114549 3 Atom 0.293199 -0.226918 -0.066281 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.023673 0.000000 2 Atom 0.000000 -0.066877 0.000000 3 Atom 0.000000 -0.283873 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0326 0.708 0.253 0.236 -0.5061 0.0000 0.8625 1 Ag(107 Bbb 0.0110 -0.240 -0.086 -0.080 0.0000 1.0000 0.0000 Bcc 0.0216 -0.469 -0.167 -0.156 0.8625 0.0000 0.5061 Baa -0.1285 -17.242 -6.152 -5.751 0.2041 0.0000 0.9790 2 C(13) Bbb -0.0778 -10.442 -3.726 -3.483 0.0000 1.0000 0.0000 Bcc 0.2063 27.684 9.878 9.234 0.9790 0.0000 -0.2041 Baa -0.2269 16.420 5.859 5.477 0.0000 1.0000 0.0000 3 O(17) Bbb -0.2225 16.102 5.746 5.371 0.4822 0.0000 0.8761 Bcc 0.4495 -32.522 -11.605 -10.848 0.8761 0.0000 -0.4822 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:25:18 2008, MaxMem= 1468006400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-1.19427118D-01 3.58403028D-12-1.66197595D-01 Polarizability= 5.29072978D+01-6.64211335D-09 5.14210601D+01 8.79661715D+00 1.05753327D-08 1.12197731D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000120669 0.000000000 -0.000157648 2 6 0.000480383 0.000000000 0.000926750 3 8 -0.000601052 0.000000000 -0.000769102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926750 RMS 0.000480951 Leave Link 716 at Mon Jun 2 10:25:18 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Leave Link 106 at Mon Jun 2 10:25:18 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 72.2312802026 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:25:19 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 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= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:25:19 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 72.2312802026 hartrees. Leave Link 303 at Mon Jun 2 10:25:20 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7535 Leave Link 401 at Mon Jun 2 10:25:20 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= -259.044862365250 DIIS: error= 1.00D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.044862365250 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= -259.044943760295 Delta-E= -0.000081395045 Rises=F Damp=F DIIS: error= 2.72D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.044943760295 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= -259.044953315768 Delta-E= -0.000009555473 Rises=F Damp=F DIIS: error= 4.78D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -259.044953315768 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=-9.56D-06 OVMax= 1.50D-03 Cycle 4 Pass 1 IDiag 1: E= -259.044953829185 Delta-E= -0.000000513417 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.044953829185 IErMin= 4 ErrMin= 1.16D-05 ErrMax= 1.16D-05 EMaxC= 1.00D-01 BMatC= 3.77D-08 BMatP= 2.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-01-0.423D-01 0.116D+00 0.937D+00 Coeff: -0.107D-01-0.423D-01 0.116D+00 0.937D+00 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=1.70D-04 DE=-5.13D-07 OVMax= 5.81D-04 Cycle 5 Pass 1 IDiag 1: E= -259.044953885940 Delta-E= -0.000000056755 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.044953885940 IErMin= 4 ErrMin= 1.16D-05 ErrMax= 1.21D-05 EMaxC= 1.00D-01 BMatC= 3.11D-08 BMatP= 3.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-02-0.153D-01-0.638D-01 0.540D+00 0.542D+00 Coeff: -0.278D-02-0.153D-01-0.638D-01 0.540D+00 0.542D+00 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.32D-06 MaxDP=6.12D-05 DE=-5.68D-08 OVMax= 2.16D-04 Cycle 6 Pass 1 IDiag 1: E= -259.044953902722 Delta-E= -0.000000016782 Rises=F Damp=F DIIS: error= 7.49D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.044953902722 IErMin= 6 ErrMin= 7.49D-06 ErrMax= 7.49D-06 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 3.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.394D-03-0.245D-02-0.741D-01 0.207D+00 0.382D+00 0.487D+00 Coeff: 0.394D-03-0.245D-02-0.741D-01 0.207D+00 0.382D+00 0.487D+00 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.61D-06 MaxDP=3.57D-05 DE=-1.68D-08 OVMax= 9.75D-05 Cycle 7 Pass 1 IDiag 1: E= -259.044953907514 Delta-E= -0.000000004792 Rises=F Damp=F DIIS: error= 3.59D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.044953907514 IErMin= 7 ErrMin= 3.59D-06 ErrMax= 3.59D-06 EMaxC= 1.00D-01 BMatC= 2.47D-09 BMatP= 1.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-02 0.743D-02-0.293D-01-0.145D+00-0.182D-01 0.359D+00 Coeff-Com: 0.824D+00 Coeff: 0.222D-02 0.743D-02-0.293D-01-0.145D+00-0.182D-01 0.359D+00 Coeff: 0.824D+00 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.16D-06 MaxDP=4.58D-05 DE=-4.79D-09 OVMax= 1.23D-04 Cycle 8 Pass 1 IDiag 1: E= -259.044953910187 Delta-E= -0.000000002673 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.044953910187 IErMin= 8 ErrMin= 1.78D-06 ErrMax= 1.78D-06 EMaxC= 1.00D-01 BMatC= 5.56D-10 BMatP= 2.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-02 0.513D-02-0.286D-02-0.127D+00-0.802D-01 0.122D+00 Coeff-Com: 0.479D+00 0.603D+00 Coeff: 0.131D-02 0.513D-02-0.286D-02-0.127D+00-0.802D-01 0.122D+00 Coeff: 0.479D+00 0.603D+00 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=9.61D-07 MaxDP=1.23D-05 DE=-2.67D-09 OVMax= 3.35D-05 Cycle 9 Pass 1 IDiag 1: E= -259.044953910547 Delta-E= -0.000000000359 Rises=F Damp=F DIIS: error= 5.42D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.044953910547 IErMin= 9 ErrMin= 5.42D-07 ErrMax= 5.42D-07 EMaxC= 1.00D-01 BMatC= 5.19D-11 BMatP= 5.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.441D-03-0.125D-02 0.105D-01 0.249D-01-0.129D-01-0.932D-01 Coeff-Com: -0.157D+00 0.150D+00 0.108D+01 Coeff: -0.441D-03-0.125D-02 0.105D-01 0.249D-01-0.129D-01-0.932D-01 Coeff: -0.157D+00 0.150D+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=5.22D-06 DE=-3.59D-10 OVMax= 8.88D-06 Cycle 10 Pass 1 IDiag 1: E= -259.044953910604 Delta-E= -0.000000000057 Rises=F Damp=F DIIS: error= 7.94D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.044953910604 IErMin=10 ErrMin= 7.94D-08 ErrMax= 7.94D-08 EMaxC= 1.00D-01 BMatC= 6.47D-13 BMatP= 5.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.869D-05-0.562D-05-0.161D-02-0.787D-03 0.520D-02 0.133D-01 Coeff-Com: 0.133D-01-0.491D-01-0.194D+00 0.121D+01 Coeff: 0.869D-05-0.562D-05-0.161D-02-0.787D-03 0.520D-02 0.133D-01 Coeff: 0.133D-01-0.491D-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= -259.044953910605 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.55D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -259.044953910605 IErMin=11 ErrMin= 1.55D-08 ErrMax= 1.55D-08 EMaxC= 1.00D-01 BMatC= 2.33D-14 BMatP= 6.47D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.866D-05 0.188D-04 0.710D-04-0.525D-03-0.689D-03 0.763D-03 Coeff-Com: 0.286D-02 0.383D-02 0.942D-04-0.201D+00 0.119D+01 Coeff: 0.866D-05 0.188D-04 0.710D-04-0.525D-03-0.689D-03 0.763D-03 Coeff: 0.286D-02 0.383D-02 0.942D-04-0.201D+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=-1.25D-12 OVMax= 6.03D-07 Cycle 12 Pass 1 IDiag 1: E= -259.044953910605 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.96D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -259.044953910605 IErMin=12 ErrMin= 2.96D-09 ErrMax= 2.96D-09 EMaxC= 1.00D-01 BMatC= 9.14D-16 BMatP= 2.33D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-05-0.352D-05 0.295D-04 0.132D-03 0.137D-04-0.588D-03 Coeff-Com: -0.946D-03 0.858D-03 0.560D-02 0.332D-02-0.245D+00 0.124D+01 Coeff: -0.201D-05-0.352D-05 0.295D-04 0.132D-03 0.137D-04-0.588D-03 Coeff: -0.946D-03 0.858D-03 0.560D-02 0.332D-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=-5.68D-14 OVMax= 3.71D-08 SCF Done: E(UB+HF-LYP) = -259.044953911 A.U. after 12 cycles Convg = 0.1671D-08 -V/T = 2.5543 S**2 = 0.7535 KE= 1.666620526708D+02 PE=-7.232446158387D+02 EE= 2.253063290547D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 Leave Link 502 at Mon Jun 2 10:25:22 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 10:25:22 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 10:25:23 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 10:25:23 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 10:25:26 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= 9.56D-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 0.524769D+02 2 -0.151533D+00 0.512703D+02 3 0.744630D+01 -0.124872D+01 0.111908D+03 Isotropic polarizability for W= 0.000000 71.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 10:25:27 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 -- -19.25915 -10.34480 -3.62359 -2.26465 -2.26145 Alpha occ. eigenvalues -- -2.26061 -1.17590 -0.57565 -0.48271 -0.47111 Alpha occ. eigenvalues -- -0.43022 -0.35327 -0.35283 -0.34943 -0.34942 Alpha occ. eigenvalues -- -0.33227 -0.18128 Alpha virt. eigenvalues -- -0.07494 -0.07386 -0.01787 -0.00585 0.02259 Alpha virt. eigenvalues -- 0.08816 0.09156 0.12001 0.16238 0.26874 Alpha virt. eigenvalues -- 0.31013 0.48517 0.55226 0.55228 0.57115 Alpha virt. eigenvalues -- 0.59150 0.61670 0.67415 0.70237 0.72487 Alpha virt. eigenvalues -- 0.77534 1.33818 1.68471 Beta occ. eigenvalues -- -19.25665 -10.34183 -3.62235 -2.26414 -2.26057 Beta occ. eigenvalues -- -2.25982 -1.17094 -0.56948 -0.47031 -0.46848 Beta occ. eigenvalues -- -0.41911 -0.34933 -0.34858 -0.34551 -0.34546 Beta occ. eigenvalues -- -0.32533 Beta virt. eigenvalues -- -0.11746 -0.06868 -0.05195 -0.00679 0.00276 Beta virt. eigenvalues -- 0.02642 0.09700 0.10225 0.13137 0.16835 Beta virt. eigenvalues -- 0.27636 0.31210 0.49376 0.56548 0.56555 Beta virt. eigenvalues -- 0.57843 0.60232 0.62190 0.68128 0.70954 Beta virt. eigenvalues -- 0.72792 0.78581 1.34392 1.68773 Condensed to atoms (all electrons): 1 2 3 1 Ag 18.809375 0.167846 -0.016502 2 C 0.167846 5.248022 0.533798 3 O -0.016502 0.533798 7.572320 Mulliken atomic charges: 1 1 Ag 0.039281 2 C 0.050334 3 O -0.089616 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.039281 2 C 0.050334 3 O -0.089616 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Ag 0.767466 -0.017633 -0.005561 2 C -0.017633 0.273920 -0.065967 3 O -0.005561 -0.065967 0.136936 Mulliken atomic spin densities: 1 1 Ag 0.744272 2 C 0.190320 3 O 0.065408 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Ag -0.059149 2 C 0.754532 3 O -0.695383 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.059149 2 C 0.754532 3 O -0.695383 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 434.4090 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5563 Y= -0.2463 Z= -0.4585 Tot= 0.7618 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.2293 YY= -30.5317 ZZ= -34.6915 XY= -0.0196 XZ= -1.3598 YZ= 0.0320 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2549 YY= 1.9525 ZZ= -2.2073 XY= -0.0196 XZ= -1.3598 YZ= 0.0320 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.2140 YYY= -0.8963 ZZZ= -77.4226 XYY= -4.1072 XXY= -0.3019 XXZ= -25.0937 XZZ= -10.8316 YZZ= -0.4360 YYZ= -20.4730 XYZ= -0.0180 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -60.5146 YYYY= -38.1623 ZZZZ= -508.2730 XXXY= -0.0624 XXXZ= -35.6411 YYYX= -0.0582 YYYZ= 0.2811 ZZZX= -57.3405 ZZZY= 0.0054 XXYY= -16.2790 XXZZ= -96.6907 YYZZ= -80.2864 XXYZ= 0.0814 YYXZ= -10.9463 ZZXY= -0.0709 N-N= 7.223128020259D+01 E-N=-7.232446158452D+02 KE= 1.666620526708D+02 Exact polarizability: 52.477 -0.152 51.270 7.446 -1.249 111.908 Approx polarizability: 67.718 -0.192 58.604 16.012 -1.674 169.617 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00018 -0.03202 -0.01143 -0.01068 2 C(13) 0.13994 157.32289 56.13672 52.47727 3 O(17) 0.02331 -14.13072 -5.04219 -4.71350 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.007779 0.011016 -0.018794 2 Atom 0.193342 -0.078291 -0.115051 3 Atom 0.291976 -0.226989 -0.064988 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000119 0.023199 -0.000153 2 Atom 0.002985 -0.067461 -0.000321 3 Atom 0.007235 -0.284643 -0.003940 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0322 0.700 0.250 0.233 -0.5015 0.0044 0.8651 1 Ag(107 Bbb 0.0110 -0.239 -0.085 -0.080 0.0000 1.0000 -0.0051 Bcc 0.0212 -0.461 -0.164 -0.154 0.8652 0.0026 0.5015 Baa -0.1292 -17.333 -6.185 -5.782 0.2048 -0.0058 0.9788 2 C(13) Bbb -0.0783 -10.510 -3.750 -3.506 -0.0090 0.9999 0.0078 Bcc 0.2075 27.843 9.935 9.287 0.9788 0.0105 -0.2047 Baa -0.2271 16.432 5.863 5.481 -0.0165 0.9999 -0.0046 3 O(17) Bbb -0.2225 16.098 5.744 5.370 0.4840 0.0120 0.8750 Bcc 0.4496 -32.530 -11.608 -10.851 0.8749 0.0122 -0.4841 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:25:28 2008, MaxMem= 1468006400 cpu: 2.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-2.18859275D-01-9.68883945D-02-1.80379871D-01 Polarizability= 5.24768610D+01-1.51532636D-01 5.12703023D+01 7.44629957D+00-1.24871598D+00 1.11907643D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000029047 0.000008610 -0.000009299 2 6 0.000045783 -0.000260424 0.000039752 3 8 -0.000016737 0.000251814 -0.000030453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260424 RMS 0.000123432 Leave Link 716 at Mon Jun 2 10:25:29 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 10:25:29 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 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 72.2312802026 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:25:29 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 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= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:25:30 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 72.2312802026 hartrees. Leave Link 303 at Mon Jun 2 10:25:30 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7535 Leave Link 401 at Mon Jun 2 10:25:30 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= -259.044862365250 DIIS: error= 1.00D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.044862365250 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= -259.044943760295 Delta-E= -0.000081395044 Rises=F Damp=F DIIS: error= 2.72D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.044943760295 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= -259.044953315768 Delta-E= -0.000009555473 Rises=F Damp=F DIIS: error= 4.78D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -259.044953315768 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=-9.56D-06 OVMax= 1.50D-03 Cycle 4 Pass 1 IDiag 1: E= -259.044953829185 Delta-E= -0.000000513417 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.044953829185 IErMin= 4 ErrMin= 1.16D-05 ErrMax= 1.16D-05 EMaxC= 1.00D-01 BMatC= 3.77D-08 BMatP= 2.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-01-0.423D-01 0.116D+00 0.937D+00 Coeff: -0.107D-01-0.423D-01 0.116D+00 0.937D+00 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=1.70D-04 DE=-5.13D-07 OVMax= 5.81D-04 Cycle 5 Pass 1 IDiag 1: E= -259.044953885940 Delta-E= -0.000000056755 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.044953885940 IErMin= 4 ErrMin= 1.16D-05 ErrMax= 1.21D-05 EMaxC= 1.00D-01 BMatC= 3.11D-08 BMatP= 3.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-02-0.153D-01-0.638D-01 0.540D+00 0.542D+00 Coeff: -0.278D-02-0.153D-01-0.638D-01 0.540D+00 0.542D+00 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.32D-06 MaxDP=6.12D-05 DE=-5.68D-08 OVMax= 2.16D-04 Cycle 6 Pass 1 IDiag 1: E= -259.044953902722 Delta-E= -0.000000016782 Rises=F Damp=F DIIS: error= 7.49D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.044953902722 IErMin= 6 ErrMin= 7.49D-06 ErrMax= 7.49D-06 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 3.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.394D-03-0.245D-02-0.741D-01 0.207D+00 0.382D+00 0.487D+00 Coeff: 0.394D-03-0.245D-02-0.741D-01 0.207D+00 0.382D+00 0.487D+00 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.61D-06 MaxDP=3.57D-05 DE=-1.68D-08 OVMax= 9.75D-05 Cycle 7 Pass 1 IDiag 1: E= -259.044953907514 Delta-E= -0.000000004792 Rises=F Damp=F DIIS: error= 3.59D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.044953907514 IErMin= 7 ErrMin= 3.59D-06 ErrMax= 3.59D-06 EMaxC= 1.00D-01 BMatC= 2.47D-09 BMatP= 1.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-02 0.743D-02-0.293D-01-0.145D+00-0.182D-01 0.359D+00 Coeff-Com: 0.824D+00 Coeff: 0.222D-02 0.743D-02-0.293D-01-0.145D+00-0.182D-01 0.359D+00 Coeff: 0.824D+00 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.16D-06 MaxDP=4.58D-05 DE=-4.79D-09 OVMax= 1.23D-04 Cycle 8 Pass 1 IDiag 1: E= -259.044953910187 Delta-E= -0.000000002673 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.044953910187 IErMin= 8 ErrMin= 1.78D-06 ErrMax= 1.78D-06 EMaxC= 1.00D-01 BMatC= 5.56D-10 BMatP= 2.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-02 0.513D-02-0.286D-02-0.127D+00-0.802D-01 0.122D+00 Coeff-Com: 0.479D+00 0.603D+00 Coeff: 0.131D-02 0.513D-02-0.286D-02-0.127D+00-0.802D-01 0.122D+00 Coeff: 0.479D+00 0.603D+00 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=9.61D-07 MaxDP=1.23D-05 DE=-2.67D-09 OVMax= 3.35D-05 Cycle 9 Pass 1 IDiag 1: E= -259.044953910546 Delta-E= -0.000000000359 Rises=F Damp=F DIIS: error= 5.42D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.044953910546 IErMin= 9 ErrMin= 5.42D-07 ErrMax= 5.42D-07 EMaxC= 1.00D-01 BMatC= 5.19D-11 BMatP= 5.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.441D-03-0.125D-02 0.105D-01 0.249D-01-0.129D-01-0.932D-01 Coeff-Com: -0.157D+00 0.150D+00 0.108D+01 Coeff: -0.441D-03-0.125D-02 0.105D-01 0.249D-01-0.129D-01-0.932D-01 Coeff: -0.157D+00 0.150D+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=5.22D-06 DE=-3.59D-10 OVMax= 8.88D-06 Cycle 10 Pass 1 IDiag 1: E= -259.044953910604 Delta-E= -0.000000000057 Rises=F Damp=F DIIS: error= 7.94D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.044953910604 IErMin=10 ErrMin= 7.94D-08 ErrMax= 7.94D-08 EMaxC= 1.00D-01 BMatC= 6.47D-13 BMatP= 5.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.869D-05-0.562D-05-0.161D-02-0.787D-03 0.520D-02 0.133D-01 Coeff-Com: 0.133D-01-0.491D-01-0.194D+00 0.121D+01 Coeff: 0.869D-05-0.562D-05-0.161D-02-0.787D-03 0.520D-02 0.133D-01 Coeff: 0.133D-01-0.491D-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=-5.71D-11 OVMax= 1.53D-06 Cycle 11 Pass 1 IDiag 1: E= -259.044953910605 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.55D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -259.044953910605 IErMin=11 ErrMin= 1.55D-08 ErrMax= 1.55D-08 EMaxC= 1.00D-01 BMatC= 2.33D-14 BMatP= 6.47D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.866D-05 0.188D-04 0.710D-04-0.525D-03-0.689D-03 0.763D-03 Coeff-Com: 0.286D-02 0.383D-02 0.942D-04-0.201D+00 0.119D+01 Coeff: 0.866D-05 0.188D-04 0.710D-04-0.525D-03-0.689D-03 0.763D-03 Coeff: 0.286D-02 0.383D-02 0.942D-04-0.201D+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=-1.36D-12 OVMax= 6.03D-07 Cycle 12 Pass 1 IDiag 1: E= -259.044953910605 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.96D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -259.044953910605 IErMin=12 ErrMin= 2.96D-09 ErrMax= 2.96D-09 EMaxC= 1.00D-01 BMatC= 9.14D-16 BMatP= 2.33D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-05-0.352D-05 0.295D-04 0.132D-03 0.137D-04-0.588D-03 Coeff-Com: -0.946D-03 0.858D-03 0.560D-02 0.332D-02-0.245D+00 0.124D+01 Coeff: -0.201D-05-0.352D-05 0.295D-04 0.132D-03 0.137D-04-0.588D-03 Coeff: -0.946D-03 0.858D-03 0.560D-02 0.332D-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= 3.71D-08 SCF Done: E(UB+HF-LYP) = -259.044953911 A.U. after 12 cycles Convg = 0.1671D-08 -V/T = 2.5543 S**2 = 0.7535 KE= 1.666620526708D+02 PE=-7.232446158387D+02 EE= 2.253063290547D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 Leave Link 502 at Mon Jun 2 10:25:32 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 10:25:32 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 3. Will process 4 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1117. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Mon Jun 2 10:25:34 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 10:25:34 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 10:25:37 2008, MaxMem= 1468006400 cpu: 6.2 (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= 9.13D-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 0.524769D+02 2 0.151533D+00 0.512703D+02 3 0.744630D+01 0.124872D+01 0.111908D+03 Isotropic polarizability for W= 0.000000 71.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 10:25:38 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 -- -19.25915 -10.34480 -3.62359 -2.26465 -2.26145 Alpha occ. eigenvalues -- -2.26061 -1.17590 -0.57565 -0.48271 -0.47111 Alpha occ. eigenvalues -- -0.43022 -0.35327 -0.35283 -0.34943 -0.34942 Alpha occ. eigenvalues -- -0.33227 -0.18128 Alpha virt. eigenvalues -- -0.07494 -0.07386 -0.01787 -0.00585 0.02259 Alpha virt. eigenvalues -- 0.08816 0.09156 0.12001 0.16238 0.26874 Alpha virt. eigenvalues -- 0.31013 0.48517 0.55226 0.55228 0.57115 Alpha virt. eigenvalues -- 0.59150 0.61670 0.67415 0.70237 0.72487 Alpha virt. eigenvalues -- 0.77534 1.33818 1.68471 Beta occ. eigenvalues -- -19.25665 -10.34183 -3.62235 -2.26414 -2.26057 Beta occ. eigenvalues -- -2.25982 -1.17094 -0.56948 -0.47031 -0.46848 Beta occ. eigenvalues -- -0.41911 -0.34933 -0.34858 -0.34551 -0.34546 Beta occ. eigenvalues -- -0.32533 Beta virt. eigenvalues -- -0.11746 -0.06868 -0.05195 -0.00679 0.00276 Beta virt. eigenvalues -- 0.02642 0.09700 0.10225 0.13137 0.16835 Beta virt. eigenvalues -- 0.27636 0.31210 0.49376 0.56548 0.56555 Beta virt. eigenvalues -- 0.57843 0.60232 0.62190 0.68128 0.70954 Beta virt. eigenvalues -- 0.72792 0.78581 1.34392 1.68773 Condensed to atoms (all electrons): 1 2 3 1 Ag 18.809375 0.167846 -0.016502 2 C 0.167846 5.248022 0.533798 3 O -0.016502 0.533798 7.572320 Mulliken atomic charges: 1 1 Ag 0.039281 2 C 0.050334 3 O -0.089616 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.039281 2 C 0.050334 3 O -0.089616 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Ag 0.767466 -0.017633 -0.005561 2 C -0.017633 0.273920 -0.065967 3 O -0.005561 -0.065967 0.136936 Mulliken atomic spin densities: 1 1 Ag 0.744272 2 C 0.190320 3 O 0.065408 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Ag -0.059149 2 C 0.754532 3 O -0.695383 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.059149 2 C 0.754532 3 O -0.695383 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 434.4090 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5563 Y= 0.2463 Z= -0.4585 Tot= 0.7618 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.2293 YY= -30.5317 ZZ= -34.6915 XY= 0.0196 XZ= -1.3598 YZ= -0.0320 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2549 YY= 1.9525 ZZ= -2.2073 XY= 0.0196 XZ= -1.3598 YZ= -0.0320 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.2140 YYY= 0.8963 ZZZ= -77.4226 XYY= -4.1072 XXY= 0.3019 XXZ= -25.0937 XZZ= -10.8316 YZZ= 0.4360 YYZ= -20.4730 XYZ= 0.0180 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -60.5146 YYYY= -38.1623 ZZZZ= -508.2730 XXXY= 0.0624 XXXZ= -35.6411 YYYX= 0.0582 YYYZ= -0.2811 ZZZX= -57.3405 ZZZY= -0.0054 XXYY= -16.2790 XXZZ= -96.6907 YYZZ= -80.2864 XXYZ= -0.0814 YYXZ= -10.9463 ZZXY= 0.0709 N-N= 7.223128020259D+01 E-N=-7.232446158452D+02 KE= 1.666620526708D+02 Exact polarizability: 52.477 0.152 51.270 7.446 1.249 111.908 Approx polarizability: 67.718 0.192 58.604 16.012 1.674 169.617 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00018 -0.03202 -0.01143 -0.01068 2 C(13) 0.13994 157.32289 56.13672 52.47727 3 O(17) 0.02331 -14.13072 -5.04219 -4.71350 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.007779 0.011016 -0.018794 2 Atom 0.193342 -0.078291 -0.115051 3 Atom 0.291976 -0.226989 -0.064988 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000119 0.023199 0.000153 2 Atom -0.002985 -0.067461 0.000321 3 Atom -0.007235 -0.284643 0.003940 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0322 0.700 0.250 0.233 -0.5015 -0.0044 0.8651 1 Ag(107 Bbb 0.0110 -0.239 -0.085 -0.080 0.0000 1.0000 0.0051 Bcc 0.0212 -0.461 -0.164 -0.154 0.8652 -0.0026 0.5015 Baa -0.1292 -17.333 -6.185 -5.782 0.2048 0.0058 0.9788 2 C(13) Bbb -0.0783 -10.510 -3.750 -3.506 0.0090 0.9999 -0.0078 Bcc 0.2075 27.843 9.935 9.287 0.9788 -0.0105 -0.2047 Baa -0.2271 16.432 5.863 5.481 0.0165 0.9999 0.0046 3 O(17) Bbb -0.2225 16.098 5.744 5.370 0.4840 -0.0120 0.8750 Bcc 0.4496 -32.530 -11.608 -10.851 0.8749 -0.0122 -0.4841 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:25:39 2008, MaxMem= 1468006400 cpu: 2.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-2.18859275D-01 9.68883945D-02-1.80379871D-01 Polarizability= 5.24768610D+01 1.51532620D-01 5.12703023D+01 7.44629959D+00 1.24871599D+00 1.11907643D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000029047 -0.000008610 -0.000009299 2 6 0.000045783 0.000260424 0.000039752 3 8 -0.000016737 -0.000251814 -0.000030453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260424 RMS 0.000123432 Leave Link 716 at Mon Jun 2 10:25:40 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=2 IStep= 2. Leave Link 106 at Mon Jun 2 10:25:40 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 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 72.2312802026 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:25:40 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 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= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:25:41 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 72.3456096842 hartrees. Leave Link 303 at Mon Jun 2 10:25:41 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7535 Leave Link 401 at Mon Jun 2 10:25:41 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= -259.045205461477 DIIS: error= 1.69D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.045205461477 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= -259.045218423163 Delta-E= -0.000012961686 Rises=F Damp=F DIIS: error= 1.59D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.045218423163 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=-1.30D-05 OVMax= 1.78D-02 Cycle 3 Pass 1 IDiag 1: E= -259.045364620597 Delta-E= -0.000146197433 Rises=F Damp=F DIIS: error= 1.04D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -259.045364620597 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 0.303D+00 0.420D+00 Coeff-En: 0.000D+00 0.185D+00 0.815D+00 Coeff: 0.653D-01 0.213D+00 0.722D+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= 4.24D-03 Cycle 4 Pass 1 IDiag 1: E= -259.045349682516 Delta-E= 0.000014938081 Rises=F Damp=F DIIS: error= 1.42D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -259.045364620597 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 0.558D+00 0.442D+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= -259.045402183116 Delta-E= -0.000052500599 Rises=F Damp=F DIIS: error= 1.81D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.045402183116 IErMin= 5 ErrMin= 1.81D-04 ErrMax= 1.81D-04 EMaxC= 1.00D-01 BMatC= 9.13D-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 0.526D+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=4.57D-05 MaxDP=5.28D-04 DE=-5.25D-05 OVMax= 1.19D-03 Cycle 6 Pass 1 IDiag 1: E= -259.045405458813 Delta-E= -0.000003275698 Rises=F Damp=F DIIS: error= 3.38D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.045405458813 IErMin= 6 ErrMin= 3.38D-05 ErrMax= 3.38D-05 EMaxC= 1.00D-01 BMatC= 2.80D-07 BMatP= 9.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-01-0.576D-01 0.570D-02 0.589D-01 0.239D+00 0.770D+00 Coeff: -0.157D-01-0.576D-01 0.570D-02 0.589D-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= -259.045405612534 Delta-E= -0.000000153721 Rises=F Damp=F DIIS: error= 7.87D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.045405612534 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=7.50D-05 DE=-1.54D-07 OVMax= 1.40D-04 Cycle 8 Pass 1 IDiag 1: E= -259.045405625485 Delta-E= -0.000000012951 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.045405625485 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 0.692D-03 0.285D-02 0.196D-02 0.539D-02-0.516D-02 Coeff-Com: -0.157D+00 0.115D+01 Coeff: 0.152D-03 0.692D-03 0.285D-02 0.196D-02 0.539D-02-0.516D-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= -259.045405625707 Delta-E= -0.000000000222 Rises=F Damp=F DIIS: error= 2.73D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.045405625707 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 0.606D-02 0.947D-02 Coeff-Com: -0.663D-01-0.163D-01 0.106D+01 Coeff: -0.197D-03-0.569D-03 0.122D-02 0.173D-02 0.606D-02 0.947D-02 Coeff: -0.663D-01-0.163D-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= 3.25D-06 Cycle 10 Pass 1 IDiag 1: E= -259.045405625720 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 7.67D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.045405625720 IErMin=10 ErrMin= 7.67D-08 ErrMax= 7.67D-08 EMaxC= 1.00D-01 BMatC= 4.66D-13 BMatP= 1.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-05 0.332D-04-0.234D-03-0.252D-03-0.738D-03-0.745D-03 Coeff-Com: 0.121D-01-0.511D-01-0.504D-01 0.109D+01 Coeff: 0.258D-05 0.332D-04-0.234D-03-0.252D-03-0.738D-03-0.745D-03 Coeff: 0.121D-01-0.511D-01-0.504D-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=-1.32D-11 OVMax= 6.49D-07 Cycle 11 Pass 1 IDiag 1: E= -259.045405625721 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.95D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -259.045405625721 IErMin=11 ErrMin= 2.95D-08 ErrMax= 2.95D-08 EMaxC= 1.00D-01 BMatC= 6.07D-14 BMatP= 4.66D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-04 0.238D-04-0.376D-04-0.625D-04-0.269D-03-0.505D-03 Coeff-Com: 0.298D-02 0.761D-02-0.746D-01-0.173D+00 0.124D+01 Coeff: 0.117D-04 0.238D-04-0.376D-04-0.625D-04-0.269D-03-0.505D-03 Coeff: 0.298D-02 0.761D-02-0.746D-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=-7.39D-13 OVMax= 2.56D-07 Cycle 12 Pass 1 IDiag 1: E= -259.045405625721 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.32D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -259.045405625721 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= 2.84D-13 OVMax= 1.10D-07 SCF Done: E(UB+HF-LYP) = -259.045405626 A.U. after 12 cycles Convg = 0.4465D-08 -V/T = 2.5542 S**2 = 0.7538 KE= 1.666750532197D+02 PE=-7.234339898859D+02 EE= 2.253679213563D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7538, after 0.7500 Leave Link 502 at Mon Jun 2 10:25:44 2008, MaxMem= 1468006400 cpu: 6.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 17 NBE= 16 NFC= 0 NFV= 0 NROrb= 40 NOA= 17 NOB= 16 NVA= 23 NVB= 24 Leave Link 801 at Mon Jun 2 10:25:44 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 3. Will process 4 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1117. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Mon Jun 2 10:25:45 2008, MaxMem= 1468006400 cpu: 1.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 3. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Jun 2 10:25:45 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 3. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1468006374. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Mon Jun 2 10:25:48 2008, MaxMem= 1468006400 cpu: 6.0 (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= 9.04D-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 0.510991D+02 2 0.000000D+00 0.499774D+02 3 0.714014D+01 0.000000D+00 0.112306D+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 10:25:50 2008, MaxMem= 1468006400 cpu: 4.0 (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 -- -19.26006 -10.34576 -3.62497 -2.26607 -2.26284 Alpha occ. eigenvalues -- -2.26200 -1.17771 -0.57859 -0.48548 -0.47356 Alpha occ. eigenvalues -- -0.43227 -0.35466 -0.35423 -0.35081 -0.35080 Alpha occ. eigenvalues -- -0.33380 -0.18186 Alpha virt. eigenvalues -- -0.07646 -0.07612 -0.01763 -0.00549 0.02320 Alpha virt. eigenvalues -- 0.08858 0.09168 0.12272 0.15927 0.26546 Alpha virt. eigenvalues -- 0.30682 0.48163 0.55129 0.55131 0.56758 Alpha virt. eigenvalues -- 0.58995 0.61296 0.67259 0.69967 0.72083 Alpha virt. eigenvalues -- 0.77327 1.33604 1.68089 Beta occ. eigenvalues -- -19.25730 -10.34260 -3.62376 -2.26559 -2.26200 Beta occ. eigenvalues -- -2.26124 -1.17223 -0.57184 -0.47164 -0.47068 Beta occ. eigenvalues -- -0.42065 -0.35077 -0.35000 -0.34692 -0.34687 Beta occ. eigenvalues -- -0.32678 Beta virt. eigenvalues -- -0.11771 -0.07052 -0.05269 -0.00670 0.00303 Beta virt. eigenvalues -- 0.02697 0.09723 0.10207 0.13345 0.16538 Beta virt. eigenvalues -- 0.27377 0.30889 0.49057 0.56438 0.56444 Beta virt. eigenvalues -- 0.57472 0.60056 0.61852 0.67991 0.70698 Beta virt. eigenvalues -- 0.72400 0.78407 1.34168 1.68421 Condensed to atoms (all electrons): 1 2 3 1 Ag 18.781607 0.171783 -0.017570 2 C 0.171783 5.263842 0.527603 3 O -0.017570 0.527603 7.590916 Mulliken atomic charges: 1 1 Ag 0.064179 2 C 0.036771 3 O -0.100950 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.064179 2 C 0.036771 3 O -0.100950 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Ag 0.739107 -0.014795 -0.006086 2 C -0.014795 0.299010 -0.074780 3 O -0.006086 -0.074780 0.153206 Mulliken atomic spin densities: 1 1 Ag 0.718226 2 C 0.209434 3 O 0.072340 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Ag -0.039168 2 C 0.774834 3 O -0.735666 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.039168 2 C 0.774834 3 O -0.735666 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 434.7178 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5917 Y= 0.0000 Z= -1.0002 Tot= 1.1621 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.1827 YY= -30.4041 ZZ= -35.2811 XY= 0.0000 XZ= -1.4547 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4399 YY= 2.2186 ZZ= -2.6585 XY= 0.0000 XZ= -1.4547 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.3015 YYY= 0.0000 ZZZ= -81.3959 XYY= -4.1254 XXY= 0.0000 XXZ= -25.7319 XZZ= -11.1235 YZZ= 0.0000 YYZ= -20.9047 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -59.9543 YYYY= -37.3280 ZZZZ= -515.8958 XXXY= 0.0000 XXXZ= -35.8950 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -58.4167 ZZZY= 0.0000 XXYY= -16.0384 XXZZ= -97.1703 YYZZ= -80.1358 XXYZ= 0.0000 YYXZ= -10.9944 ZZXY= 0.0000 N-N= 7.234560968417D+01 E-N=-7.234339897093D+02 KE= 1.666750532197D+02 Exact polarizability: 51.099 0.000 49.977 7.140 0.000 112.306 Approx polarizability: 66.068 0.000 57.176 15.648 0.000 173.622 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00018 -0.03291 -0.01174 -0.01098 2 C(13) 0.14034 157.76348 56.29393 52.62423 3 O(17) 0.02551 -15.46621 -5.51873 -5.15897 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.006893 0.010122 -0.017015 2 Atom 0.207026 -0.087947 -0.119079 3 Atom 0.309277 -0.248037 -0.061240 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.024161 0.000000 2 Atom 0.000000 -0.082853 0.000000 3 Atom 0.000000 -0.316625 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0320 0.695 0.248 0.232 -0.5275 0.0000 0.8495 1 Ag(107 Bbb 0.0101 -0.220 -0.078 -0.073 0.0000 1.0000 0.0000 Bcc 0.0219 -0.475 -0.170 -0.158 0.8495 0.0000 0.5275 Baa -0.1389 -18.642 -6.652 -6.218 0.2329 0.0000 0.9725 2 C(13) Bbb -0.0879 -11.802 -4.211 -3.937 0.0000 1.0000 0.0000 Bcc 0.2269 30.444 10.863 10.155 0.9725 0.0000 -0.2329 Baa -0.2480 17.948 6.404 5.987 0.0000 1.0000 0.0000 3 O(17) Bbb -0.2428 17.570 6.270 5.861 0.4975 0.0000 0.8675 Bcc 0.4909 -35.518 -12.674 -11.848 0.8675 0.0000 -0.4975 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:25:51 2008, MaxMem= 1468006400 cpu: 2.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-2.32808976D-01 2.84390906D-13-3.93514042D-01 Polarizability= 5.10990957D+01-8.76373971D-09 4.99773645D+01 7.14014086D+00 1.45432457D-08 1.12305737D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000253533 0.000000000 0.000477671 2 6 -0.004315647 0.000000000 -0.003666193 3 8 0.004062114 0.000000000 0.003188522 ------------------------------------------------------------------- Cartesian Forces: Max 0.004315647 RMS 0.002560939 Leave Link 716 at Mon Jun 2 10:25:51 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 10:25:51 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 72.2312802026 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:25:52 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 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= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:25:52 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 72.1169507210 hartrees. Leave Link 303 at Mon Jun 2 10:25:53 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 10:25:53 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= -259.044519269024 DIIS: error= 1.69D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -259.044519269024 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= -259.044559652228 Delta-E= -0.000040383204 Rises=F Damp=F DIIS: error= 1.36D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -259.044559652228 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: 0.422D+00 0.578D+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=-4.04D-05 OVMax= 1.58D-02 Cycle 3 Pass 1 IDiag 1: E= -259.044664228997 Delta-E= -0.000104576769 Rises=F Damp=F DIIS: error= 1.25D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -259.044664228997 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 0.272D+00 0.728D+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=-1.05D-04 OVMax= 4.40D-03 Cycle 4 Pass 1 IDiag 1: E= -259.044668623658 Delta-E= -0.000004394661 Rises=F Damp=F DIIS: error= 1.36D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -259.044668623658 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 0.342D-01 0.477D+00 0.471D+00 Gap= 0.109 Goal= None Shift= 0.000 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.59D-04 MaxDP=2.55D-03 DE=-4.39D-06 OVMax= 3.35D-03 Cycle 5 Pass 1 IDiag 1: E= -259.044714084293 Delta-E= -0.000045460636 Rises=F Damp=F DIIS: error= 1.85D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -259.044714084293 IErMin= 5 ErrMin= 1.85D-04 ErrMax= 1.85D-04 EMaxC= 1.00D-01 BMatC= 1.27D-05 BMatP= 1.08D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.85D-03 Coeff-Com: 0.719D-02-0.187D-01 0.232D+00 0.292D+00 0.488D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.178D-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=5.45D-05 MaxDP=6.08D-04 DE=-4.55D-05 OVMax= 1.45D-03 Cycle 6 Pass 1 IDiag 1: E= -259.044718586645 Delta-E= -0.000004502352 Rises=F Damp=F DIIS: error= 3.47D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -259.044718586645 IErMin= 6 ErrMin= 3.47D-05 ErrMax= 3.47D-05 EMaxC= 1.00D-01 BMatC= 2.62D-07 BMatP= 1.27D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-01-0.581D-01 0.556D-02 0.780D-01 0.228D+00 0.761D+00 Coeff: -0.144D-01-0.581D-01 0.556D-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=-4.50D-06 OVMax= 2.77D-04 Cycle 7 Pass 1 IDiag 1: E= -259.044718731922 Delta-E= -0.000000145277 Rises=F Damp=F DIIS: error= 8.23D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -259.044718731922 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= -259.044718745615 Delta-E= -0.000000013693 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -259.044718745615 IErMin= 8 ErrMin= 1.17D-06 ErrMax= 1.17D-06 EMaxC= 1.00D-01 BMatC= 1.90D-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 0.533D-02-0.367D-02 Coeff-Com: -0.177D+00 0.117D+01 Coeff: 0.169D-03 0.111D-02 0.318D-02 0.293D-02 0.533D-02-0.367D-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= -259.044718745893 Delta-E= -0.000000000278 Rises=F Damp=F DIIS: error= 2.88D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -259.044718745893 IErMin= 9 ErrMin= 2.88D-07 ErrMax= 2.88D-07 EMaxC= 1.00D-01 BMatC= 1.51D-11 BMatP= 1.90D-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-01-0.419D-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-01-0.419D-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= -259.044718745907 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -259.044718745907 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: 0.896D-05 0.259D-04-0.289D-03-0.443D-03-0.965D-03-0.141D-02 Coeff-Com: 0.162D-01-0.531D-01-0.971D-01 0.114D+01 Coeff: 0.896D-05 0.259D-04-0.289D-03-0.443D-03-0.965D-03-0.141D-02 Coeff: 0.162D-01-0.531D-01-0.971D-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=-1.40D-11 OVMax= 7.17D-07 Cycle 11 Pass 1 IDiag 1: E= -259.044718745908 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.49D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -259.044718745908 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-04-0.815D-04-0.260D-03-0.558D-03 Coeff-Com: 0.228D-02 0.145D-01-0.958D-01-0.255D+00 0.133D+01 Coeff: 0.153D-04 0.361D-04-0.166D-04-0.815D-04-0.260D-03-0.558D-03 Coeff: 0.228D-02 0.145D-01-0.958D-01-0.255D+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=-1.02D-12 OVMax= 3.75D-07 Cycle 12 Pass 1 IDiag 1: E= -259.044718745908 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.38D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -259.044718745908 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-05-0.718D-05 0.375D-04 0.611D-04 0.140D-03 0.208D-03 Coeff-Com: -0.223D-02 0.610D-02 0.203D-01-0.141D+00-0.580D-01 0.117D+01 Coeff: -0.150D-05-0.718D-05 0.375D-04 0.611D-04 0.140D-03 0.208D-03 Coeff: -0.223D-02 0.610D-02 0.203D-01-0.141D+00-0.580D-01 0.117D+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=-1.14D-13 OVMax= 1.37D-07 SCF Done: E(UB+HF-LYP) = -259.044718746 A.U. after 12 cycles Convg = 0.5641D-08 -V/T = 2.5544 S**2 = 0.7532 KE= 1.666497247832D+02 PE=-7.230579583952D+02 EE= 2.252465641450D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7532, after 0.7500 Leave Link 502 at Mon Jun 2 10:25:55 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 10:25:55 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 10:25:57 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 10:25:57 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 10:25:59 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= 5.16D-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 0.537846D+02 2 0.000000D+00 0.524723D+02 3 0.770064D+01 0.000000D+00 0.111157D+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 10:26:01 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 -- -19.25796 -10.34352 -3.62230 -2.26332 -2.26016 Alpha occ. eigenvalues -- -2.25932 -1.17383 -0.57251 -0.47978 -0.46842 Alpha occ. eigenvalues -- -0.42801 -0.35197 -0.35151 -0.34816 -0.34816 Alpha occ. eigenvalues -- -0.33079 -0.18078 Alpha virt. eigenvalues -- -0.07247 -0.07222 -0.01811 -0.00614 0.02168 Alpha virt. eigenvalues -- 0.08792 0.09173 0.11706 0.16556 0.27209 Alpha virt. eigenvalues -- 0.31355 0.48879 0.55314 0.55319 0.57473 Alpha virt. eigenvalues -- 0.59302 0.62061 0.67582 0.70525 0.72906 Alpha virt. eigenvalues -- 0.77750 1.34038 1.68872 Beta occ. eigenvalues -- -19.25571 -10.34074 -3.62102 -2.26277 -2.25925 Beta occ. eigenvalues -- -2.25851 -1.16934 -0.56686 -0.46870 -0.46603 Beta occ. eigenvalues -- -0.41739 -0.34797 -0.34726 -0.34422 -0.34417 Beta occ. eigenvalues -- -0.32393 Beta virt. eigenvalues -- -0.11719 -0.06663 -0.05108 -0.00690 0.00252 Beta virt. eigenvalues -- 0.02565 0.09692 0.10257 0.12910 0.17140 Beta virt. eigenvalues -- 0.27909 0.31543 0.49702 0.56647 0.56654 Beta virt. eigenvalues -- 0.58218 0.60403 0.62547 0.68277 0.71227 Beta virt. eigenvalues -- 0.73197 0.78764 1.34622 1.69146 Condensed to atoms (all electrons): 1 2 3 1 Ag 18.834886 0.164812 -0.015483 2 C 0.164812 5.232897 0.539566 3 O -0.015483 0.539566 7.554427 Mulliken atomic charges: 1 1 Ag 0.015785 2 C 0.062724 3 O -0.078509 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.015785 2 C 0.062724 3 O -0.078509 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Ag 0.793119 -0.019699 -0.005081 2 C -0.019699 0.250290 -0.057800 3 O -0.005081 -0.057800 0.121752 Mulliken atomic spin densities: 1 1 Ag 0.768339 2 C 0.172790 3 O 0.058871 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Ag -0.075927 2 C 0.729850 3 O -0.653923 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.075927 2 C 0.729850 3 O -0.653923 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 434.1206 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5202 Y= 0.0000 Z= 0.0745 Tot= 0.5255 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.2720 YY= -30.6366 ZZ= -34.1560 XY= 0.0000 XZ= -1.2662 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0829 YY= 1.7183 ZZ= -1.8011 XY= 0.0000 XZ= -1.2662 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.1223 YYY= 0.0000 ZZZ= -73.5115 XYY= -4.0870 XXY= 0.0000 XXZ= -24.4555 XZZ= -10.5405 YZZ= 0.0000 YYZ= -20.0343 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -61.0440 YYYY= -38.7840 ZZZZ= -501.2679 XXXY= 0.0000 XXXZ= -35.3893 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -56.2728 ZZZY= 0.0000 XXYY= -16.4784 XXZZ= -96.2882 YYZZ= -80.4554 XXYZ= 0.0000 YYXZ= -10.8974 ZZXY= 0.0000 N-N= 7.211695072101D+01 E-N=-7.230579585768D+02 KE= 1.666497247832D+02 Exact polarizability: 53.785 0.000 52.472 7.701 0.000 111.157 Approx polarizability: 69.271 0.000 59.937 16.277 0.000 164.864 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00017 -0.03115 -0.01111 -0.01039 2 C(13) 0.13900 156.25825 55.75683 52.12214 3 O(17) 0.02125 -12.88086 -4.59621 -4.29659 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.008554 0.011667 -0.020221 2 Atom 0.179770 -0.069596 -0.110174 3 Atom 0.274928 -0.207412 -0.067516 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.022236 0.000000 2 Atom 0.000000 -0.053667 0.000000 3 Atom 0.000000 -0.254680 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0323 0.701 0.250 0.234 -0.4779 0.0000 0.8784 1 Ag(107 Bbb 0.0117 -0.253 -0.090 -0.084 0.0000 1.0000 0.0000 Bcc 0.0207 -0.448 -0.160 -0.149 0.8784 0.0000 0.4779 Baa -0.1198 -16.075 -5.736 -5.362 0.1763 0.0000 0.9843 2 C(13) Bbb -0.0696 -9.339 -3.332 -3.115 0.0000 1.0000 0.0000 Bcc 0.1894 25.414 9.068 8.477 0.9843 0.0000 -0.1763 Baa -0.2074 15.008 5.355 5.006 0.0000 1.0000 0.0000 3 O(17) Bbb -0.2032 14.702 5.246 4.904 0.4701 0.0000 0.8826 Bcc 0.4106 -29.710 -10.601 -9.910 0.8826 0.0000 -0.4701 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:26:02 2008, MaxMem= 1468006400 cpu: 2.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-2.04665209D-01 4.40373728D-12 2.93098954D-02 Polarizability= 5.37846426D+01-6.44299908D-09 5.24723055D+01 7.70064498D+00 7.57677312D-09 1.11156649D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000316264 0.000000000 -0.000477951 2 6 0.004192922 0.000000000 0.003482733 3 8 -0.003876658 0.000000000 -0.003004782 ------------------------------------------------------------------- Cartesian Forces: Max 0.004192922 RMS 0.002451659 Leave Link 716 at Mon Jun 2 10:26:02 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= 1.82D-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 -0.223119D+03 K= 2 block: 1 2 1 0.000000D+00 2 -0.801361D+02 0.000000D+00 K= 3 block: 1 2 3 1 -0.711219D+03 2 0.000000D+00 -0.660572D+03 3 -0.148284D+03 0.194190D-05 0.304036D+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 10:26:03 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.19002258D-01 4.26170286D-12-1.81558703D-01 Polarizability= 5.24742967D+01 4.73914719D-04 5.12799136D+01 7.44430924D+00 7.70960415D-04 1.11950127D+02 HyperPolar =-2.23118965D+02-4.45182179D-07-8.01360899D+01 2.94512928D-07-7.11219384D+02-2.16814581D-08 -6.60572346D+02-1.48284021D+02 1.94190388D-06 3.04035551D+02 Full mass-weighted force constant matrix: Low frequencies --- -11.4057 -0.0005 -0.0003 0.0010 15.8708 30.6142 Low frequencies --- 140.5081 246.8226 1895.3873 Diagonal vibrational polarizability: 1.7168794 0.0000000 18.5316095 Diagonal vibrational hyperpolarizability: 29.5954977 -0.0005520 68.8905338 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 -- 140.5078 246.8191 1895.3873 Red. masses -- 17.4913 12.7751 13.4628 Frc consts -- 0.2035 0.4585 28.4959 IR Inten -- 6.4950 6.0702 1163.2179 Raman Activ -- 14.8417 45.0837 680.2176 Depolar (P) -- 0.1502 0.5334 0.7193 Depolar (U) -- 0.2611 0.6957 0.8368 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 0.25 -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 -- 12.74229 653.99003 666.73232 X 0.18067 0.98354 0.00000 Y 0.00000 0.00000 1.00000 Z 0.98354 -0.18067 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.79735 0.13244 0.12991 Rotational constants (GHZ): 141.63400 2.75959 2.70685 Zero-point vibrational energy 13653.7 (Joules/Mol) 3.26330 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 202.16 355.12 2727.04 (Kelvin) Zero-point correction= 0.005200 (Hartree/Particle) Thermal correction to Energy= 0.009185 Thermal correction to Enthalpy= 0.010129 Thermal correction to Gibbs Free Energy= -0.023023 Sum of electronic and zero-point Energies= -259.039662 Sum of electronic and thermal Energies= -259.035678 Sum of electronic and thermal Enthalpies= -259.034733 Sum of electronic and thermal Free Energies= -259.067885 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.764 9.660 69.774 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.610 Rotational 0.889 2.981 23.234 Vibrational 3.986 3.699 4.552 Vibration 1 0.615 1.913 2.797 Vibration 2 0.661 1.768 1.753 Q Log10(Q) Ln(Q) Total Bot 0.388849D+11 10.589781 24.383871 Total V=0 0.958950D+13 12.981796 29.891690 Vib (Bot) 0.118317D-01 -1.926954 -4.436975 Vib (Bot) 1 0.144695D+01 0.160454 0.369458 Vib (Bot) 2 0.791933D+00 -0.101311 -0.233278 Vib (V=0) 0.291784D+01 0.465062 1.070844 Vib (V=0) 1 0.203090D+01 0.307689 0.708481 Vib (V=0) 2 0.143657D+01 0.157326 0.362257 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.615847D+08 7.789473 17.935925 Rotational 0.266828D+05 4.426231 10.191774 Ag1CONBOT IR Spectrum 1 8 2 1 9 4 4 5 7 1 X X X X X X X X X X X X X X X X X X X X X X Ag1CONBOT Raman Spectrum 1 8 2 1 9 4 4 5 7 1 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 -0.000025723 0.000000000 0.000003533 2 6 0.000007271 0.000000000 0.000004392 3 8 0.000018452 0.000000000 -0.000007924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025723 RMS 0.000011302 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.268785D-02 2 0.000000D+00 0.434894D-03 3 0.767446D-03 0.000000D+00 0.187077D-01 4 -0.232941D-02 0.000000D+00 0.132566D-01 0.510845D+00 5 0.000000D+00 -0.429700D-03 0.000000D+00 0.000000D+00 0.363497D-03 6 0.597968D-02 0.000000D+00 -0.229886D-02 0.448992D+00 0.000000D+00 7 -0.358445D-03 0.000000D+00 -0.140241D-01 -0.508516D+00 0.000000D+00 8 0.000000D+00 -0.519378D-05 0.000000D+00 0.000000D+00 0.662034D-04 9 -0.674713D-02 0.000000D+00 -0.164089D-01 -0.462249D+00 0.000000D+00 6 7 8 9 6 0.435693D+00 7 -0.454972D+00 0.508874D+00 8 0.000000D+00 0.000000D+00 -0.610096D-04 9 -0.433394D+00 0.468996D+00 0.000000D+00 0.449803D+00 Force constants in internal coordinates: 1 2 3 1 0.186421D-01 2 0.213117D-01 0.949182D+00 3 0.546977D-02 0.236897D-01 0.475970D-01 Leave Link 716 at Mon Jun 2 10:26:03 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000042 RMS 0.000000026 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 0.01864 R2 0.02131 0.94918 A1 0.00547 0.02369 0.04760 Eigenvalues --- 0.01734 0.04779 0.95030 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41760 0.00000 0.00000 0.00000 0.00000 4.41760 R2 2.22514 0.00000 0.00000 0.00000 0.00000 2.22514 A1 2.28899 0.00000 0.00000 0.00000 0.00000 2.28899 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000000 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-7.452125D-15 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3377 -DE/DX = 0.0 ! ! R2 R(2,3) 1.1775 -DE/DX = 0.0 ! ! A1 A(1,2,3) 131.1496 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:26:03 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\\Ag1CONBOT\\0,2\Ag,0.0012591831,0.,-0.21430176\C,-0.0556804818,0.,2. 1226956793\O,0.8118286793,0.,2.9188843287\\Version=IA64L-G03RevE.01\HF =-259.0448624\S2=0.753491\S2-1=0.\S2A=0.750004\RMSD=6.920e-09\RMSF=1.1 30e-05\ZeroPoint=0.0052004\Thermal=0.0091848\Dipole=-0.2190023,0.,-0.1 815587\DipoleDeriv=0.0815345,0.0000003,-0.1509974,0.0000006,-0.0043013 ,0.000001,-0.0774011,0.0000015,-0.2539419,0.232827,-0.0000053,2.253573 1,-0.0000067,0.1370518,-0.0000111,0.4698529,-0.000008,1.8936868,-0.314 3615,0.000005,-2.1025757,0.000006,-0.1327505,0.0000101,-0.3924519,0.00 00065,-1.639745\Polar=52.4742967,0.0004739,51.2799136,7.4443092,0.0007 71,111.9501273\PolarDeriv=-3.9315981,0.,-1.8625923,-15.2095579,0.,-3.1 560821,0.,-1.405688,0.,0.,-11.9157426,0.,-8.4417947,0.,-7.1737479,-1.2 157017,0.,-2.056462,18.1718006,0.,21.6049161,11.4533816,0.,-38.3699587 ,0.,0.5720734,0.,0.,6.5859482,0.,19.4832729,0.,19.8206912,-7.0282641,0 .,-53.7405929,-14.2402024,0.,-19.7423238,3.7561763,0.,41.5260408,0.,0. 8336146,0.,0.,5.3297945,0.,-11.0414783,0.,-12.6469433,8.2439658,0.,55. 7970549\HyperPolar=-223.1189653,-0.0000004,-80.1360899,0.0000003,-711. 2193844,0.,-660.5723457,-148.2840205,0.0000019,304.0355511\PG=CS [SG(C 1Ag1O1)]\NImag=0\\0.00268785,0.,0.00043489,0.00076745,0.,0.01870772,-0 .00232941,0.00000001,0.01325665,0.51084532,0.,-0.00042970,0.,-0.000000 04,0.00036350,0.00597968,0.00000001,-0.00229886,0.44899189,-0.00000007 ,0.43569285,-0.00035844,0.,-0.01402409,-0.50851591,0.00000004,-0.45497 157,0.50887436,0.,-0.00000519,0.,0.00000003,0.00006620,0.00000006,-0.0 0000003,-0.00006101,-0.00674713,-0.00000001,-0.01640886,-0.46224854,0. 00000007,-0.43339399,0.46899567,-0.00000006,0.44980285\\0.00002572,0., -0.00000353,-0.00000727,0.,-0.00000439,-0.00001845,0.,0.00000792\\\@ IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951 Job cpu time: 0 days 0 hours 1 minutes 4.6 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 03 at Mon Jun 2 10:26:04 2008.