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/356758/Gau-4511.inp -scrdir=/scratch/batch/356758/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 4516. 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=Ag1CORamp2.chk %mem=1400MW %nproc=4 Will use up to 4 processors via shared memory. --------------------------------------------------- #P B3LYP/LANL2DZ Opt nosymm Pop(Regular) Freq=Raman --------------------------------------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,15=1,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110,15=1/2; 6/19=2,28=1/1; 99//99; 2/9=110,15=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110,15=1/2; 6/19=2,28=1/1; 99/9=1/99; Leave Link 1 at Mon Jun 2 10:19:03 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ---------- Ag1CORamp2 ---------- Symbolic Z-matrix: Charge = 2 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 10:19:04 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 10:19:04 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.000000 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+,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 10:19:06 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 15 beta electrons nuclear repulsion energy 79.3760138333 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:19:06 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1142. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:19:07 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 10:19:07 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= 1609.55454178053 of initial guess= 0.7500 Leave Link 401 at Mon Jun 2 10:19:08 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= -257.894945075261 DIIS: error= 2.09D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -257.894945075261 IErMin= 1 ErrMin= 2.09D-01 ErrMax= 2.09D-01 EMaxC= 1.00D-01 BMatC= 1.38D+00 BMatP= 1.38D+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= 0.390 Goal= None Shift= 0.000 Gap= 0.174 Goal= None Shift= 0.000 GapD= 0.174 DampG=1.000 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=3.22D-02 MaxDP=5.16D-01 OVMax= 8.01D-01 Cycle 2 Pass 1 IDiag 1: E= -257.923863758269 Delta-E= -0.028918683008 Rises=F Damp=T DIIS: error= 1.83D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -257.923863758269 IErMin= 2 ErrMin= 1.83D-01 ErrMax= 1.83D-01 EMaxC= 1.00D-01 BMatC= 8.90D-01 BMatP= 1.38D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: -0.113D+01 0.213D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.351 Goal= None Shift= 0.000 Gap= 0.013 Goal= None Shift= 0.000 RMSDP=1.91D-02 MaxDP=2.87D-01 DE=-2.89D-02 OVMax= 6.04D-01 Cycle 3 Pass 1 IDiag 1: E= -258.015350454538 Delta-E= -0.091486696269 Rises=F Damp=F DIIS: error= 4.24D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -258.015350454538 IErMin= 3 ErrMin= 4.24D-02 ErrMax= 4.24D-02 EMaxC= 1.00D-01 BMatC= 2.88D-01 BMatP= 8.90D-01 IDIUse=3 WtCom= 5.76D-01 WtEn= 4.24D-01 Coeff-Com: 0.187D+01-0.212D+01 0.125D+01 Coeff-En: 0.178D+00 0.000D+00 0.822D+00 Coeff: 0.115D+01-0.122D+01 0.107D+01 Gap= 0.325 Goal= None Shift= 0.000 Gap= 0.148 Goal= None Shift= 0.000 RMSDP=6.80D-03 MaxDP=1.05D-01 DE=-9.15D-02 OVMax= 1.21D-01 Cycle 4 Pass 1 IDiag 1: E= -258.044488708382 Delta-E= -0.029138253844 Rises=F Damp=F DIIS: error= 3.14D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.044488708382 IErMin= 4 ErrMin= 3.14D-02 ErrMax= 3.14D-02 EMaxC= 1.00D-01 BMatC= 1.45D-01 BMatP= 2.88D-01 IDIUse=3 WtCom= 6.86D-01 WtEn= 3.14D-01 Coeff-Com: 0.318D+00-0.369D+00 0.551D+00 0.501D+00 Coeff-En: 0.000D+00 0.000D+00 0.384D+00 0.616D+00 Coeff: 0.218D+00-0.253D+00 0.498D+00 0.537D+00 Gap= 0.308 Goal= None Shift= 0.000 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=3.59D-03 MaxDP=5.35D-02 DE=-2.91D-02 OVMax= 5.81D-02 Cycle 5 Pass 1 IDiag 1: E= -258.070710342713 Delta-E= -0.026221634331 Rises=F Damp=F DIIS: error= 7.01D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.070710342713 IErMin= 5 ErrMin= 7.01D-03 ErrMax= 7.01D-03 EMaxC= 1.00D-01 BMatC= 1.08D-02 BMatP= 1.45D-01 IDIUse=3 WtCom= 9.30D-01 WtEn= 7.01D-02 Coeff-Com: -0.202D+00 0.235D+00 0.778D-01 0.374D+00 0.516D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.995D-01 0.901D+00 Coeff: -0.188D+00 0.219D+00 0.723D-01 0.354D+00 0.543D+00 Gap= 0.310 Goal= None Shift= 0.000 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=1.28D-03 MaxDP=2.99D-02 DE=-2.62D-02 OVMax= 2.59D-02 Cycle 6 Pass 1 IDiag 1: E= -258.073212162932 Delta-E= -0.002501820219 Rises=F Damp=F DIIS: error= 3.67D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.073212162932 IErMin= 6 ErrMin= 3.67D-03 ErrMax= 3.67D-03 EMaxC= 1.00D-01 BMatC= 1.51D-03 BMatP= 1.08D-02 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.67D-02 Coeff-Com: -0.644D-01 0.736D-01 0.211D-01 0.259D-01 0.129D+00 0.814D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.700D-01 0.930D+00 Coeff: -0.620D-01 0.709D-01 0.203D-01 0.249D-01 0.127D+00 0.819D+00 Gap= 0.310 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=3.20D-04 MaxDP=6.17D-03 DE=-2.50D-03 OVMax= 8.13D-03 Cycle 7 Pass 1 IDiag 1: E= -258.073561751174 Delta-E= -0.000349588242 Rises=F Damp=F DIIS: error= 6.26D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.073561751174 IErMin= 7 ErrMin= 6.26D-04 ErrMax= 6.26D-04 EMaxC= 1.00D-01 BMatC= 2.62D-05 BMatP= 1.51D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.26D-03 Coeff-Com: 0.204D-01-0.232D-01-0.146D-01-0.313D-02-0.634D-01-0.606D+00 Coeff-Com: 0.169D+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: 0.202D-01-0.230D-01-0.145D-01-0.311D-02-0.630D-01-0.603D+00 Coeff: 0.169D+01 Gap= 0.311 Goal= None Shift= 0.000 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=2.43D-04 MaxDP=4.28D-03 DE=-3.50D-04 OVMax= 5.58D-03 Cycle 8 Pass 1 IDiag 1: E= -258.073600848433 Delta-E= -0.000039097259 Rises=F Damp=F DIIS: error= 3.77D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.073600848433 IErMin= 8 ErrMin= 3.77D-04 ErrMax= 3.77D-04 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 2.62D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.77D-03 Coeff-Com: 0.946D-02-0.108D-01-0.109D-01-0.996D-02-0.230D-01-0.725D-01 Coeff-Com: -0.152D+00 0.127D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.942D-02-0.108D-01-0.109D-01-0.993D-02-0.230D-01-0.722D-01 Coeff: -0.152D+00 0.127D+01 Gap= 0.311 Goal= None Shift= 0.000 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.37D-04 MaxDP=2.02D-03 DE=-3.91D-05 OVMax= 2.87D-03 Cycle 9 Pass 1 IDiag 1: E= -258.073612737458 Delta-E= -0.000011889025 Rises=F Damp=F DIIS: error= 1.33D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.073612737458 IErMin= 9 ErrMin= 1.33D-04 ErrMax= 1.33D-04 EMaxC= 1.00D-01 BMatC= 1.80D-06 BMatP= 1.12D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 Coeff-Com: -0.907D-03 0.979D-03 0.561D-02-0.265D-02 0.224D-01 0.236D+00 Coeff-Com: -0.632D+00 0.357D-01 0.134D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.906D-03 0.977D-03 0.560D-02-0.265D-02 0.223D-01 0.235D+00 Coeff: -0.632D+00 0.357D-01 0.134D+01 Gap= 0.311 Goal= None Shift= 0.000 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=8.67D-05 MaxDP=1.46D-03 DE=-1.19D-05 OVMax= 1.88D-03 Cycle 10 Pass 1 IDiag 1: E= -258.073615341522 Delta-E= -0.000002604064 Rises=F Damp=F DIIS: error= 2.74D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -258.073615341522 IErMin=10 ErrMin= 2.74D-05 ErrMax= 2.74D-05 EMaxC= 1.00D-01 BMatC= 6.09D-08 BMatP= 1.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-03 0.139D-03-0.442D-04 0.797D-03-0.272D-02-0.257D-01 Coeff-Com: 0.974D-01-0.101D+00-0.155D+00 0.119D+01 Coeff: -0.120D-03 0.139D-03-0.442D-04 0.797D-03-0.272D-02-0.257D-01 Coeff: 0.974D-01-0.101D+00-0.155D+00 0.119D+01 Gap= 0.311 Goal= None Shift= 0.000 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=2.06D-04 DE=-2.60D-06 OVMax= 3.60D-04 Cycle 11 Pass 1 IDiag 1: E= -258.073615419348 Delta-E= -0.000000077826 Rises=F Damp=F DIIS: error= 7.98D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -258.073615419348 IErMin=11 ErrMin= 7.98D-06 ErrMax= 7.98D-06 EMaxC= 1.00D-01 BMatC= 3.39D-09 BMatP= 6.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-05 0.354D-05-0.259D-03 0.610D-04-0.812D-03-0.882D-02 Coeff-Com: 0.203D-01 0.104D-01-0.525D-01-0.154D+00 0.119D+01 Coeff: 0.104D-05 0.354D-05-0.259D-03 0.610D-04-0.812D-03-0.882D-02 Coeff: 0.203D-01 0.104D-01-0.525D-01-0.154D+00 0.119D+01 Gap= 0.311 Goal= None Shift= 0.000 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=5.16D-06 MaxDP=1.28D-04 DE=-7.78D-08 OVMax= 1.53D-04 Cycle 12 Pass 1 IDiag 1: E= -258.073615431490 Delta-E= -0.000000012142 Rises=F Damp=F DIIS: error= 4.25D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -258.073615431490 IErMin=12 ErrMin= 4.25D-06 ErrMax= 4.25D-06 EMaxC= 1.00D-01 BMatC= 7.03D-10 BMatP= 3.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-04 0.120D-04 0.127D-03-0.164D-03 0.868D-03 0.857D-02 Coeff-Com: -0.267D-01 0.140D-01 0.481D-01-0.150D+00-0.516D+00 0.162D+01 Coeff: -0.126D-04 0.120D-04 0.127D-03-0.164D-03 0.868D-03 0.857D-02 Coeff: -0.267D-01 0.140D-01 0.481D-01-0.150D+00-0.516D+00 0.162D+01 Gap= 0.311 Goal= None Shift= 0.000 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=4.27D-06 MaxDP=1.06D-04 DE=-1.21D-08 OVMax= 1.39D-04 Cycle 13 Pass 1 IDiag 1: E= -258.073615435363 Delta-E= -0.000000003873 Rises=F Damp=F DIIS: error= 6.90D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -258.073615435363 IErMin=13 ErrMin= 6.90D-07 ErrMax= 6.90D-07 EMaxC= 1.00D-01 BMatC= 7.70D-11 BMatP= 7.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-04-0.318D-04-0.330D-05 0.681D-05 0.141D-05-0.522D-03 Coeff-Com: 0.199D-02-0.213D-02-0.333D-02 0.403D-01-0.209D-01-0.301D+00 Coeff-Com: 0.129D+01 Coeff: 0.278D-04-0.318D-04-0.330D-05 0.681D-05 0.141D-05-0.522D-03 Coeff: 0.199D-02-0.213D-02-0.333D-02 0.403D-01-0.209D-01-0.301D+00 Coeff: 0.129D+01 Gap= 0.311 Goal= None Shift= 0.000 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=1.00D-06 MaxDP=2.45D-05 DE=-3.87D-09 OVMax= 3.34D-05 Cycle 14 Pass 1 IDiag 1: E= -258.073615435550 Delta-E= -0.000000000187 Rises=F Damp=F DIIS: error= 5.19D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -258.073615435550 IErMin=14 ErrMin= 5.19D-07 ErrMax= 5.19D-07 EMaxC= 1.00D-01 BMatC= 3.53D-11 BMatP= 7.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-04-0.143D-04-0.795D-05-0.328D-05-0.947D-05-0.161D-03 Coeff-Com: 0.679D-03-0.932D-04-0.172D-02-0.815D-03 0.298D-01-0.193D-01 Coeff-Com: -0.259D+00 0.125D+01 Coeff: 0.124D-04-0.143D-04-0.795D-05-0.328D-05-0.947D-05-0.161D-03 Coeff: 0.679D-03-0.932D-04-0.172D-02-0.815D-03 0.298D-01-0.193D-01 Coeff: -0.259D+00 0.125D+01 Gap= 0.311 Goal= None Shift= 0.000 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=1.45D-07 MaxDP=2.79D-06 DE=-1.87D-10 OVMax= 4.72D-06 Cycle 15 Pass 1 IDiag 1: E= -258.073615435562 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 1.73D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -258.073615435562 IErMin=15 ErrMin= 1.73D-07 ErrMax= 1.73D-07 EMaxC= 1.00D-01 BMatC= 4.56D-12 BMatP= 3.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-07 0.553D-08 0.996D-06-0.225D-05 0.952D-05 0.105D-03 Coeff-Com: -0.296D-03 0.686D-04 0.533D-03-0.781D-03-0.889D-02 0.149D-01 Coeff-Com: 0.445D-01-0.453D+00 0.140D+01 Coeff: -0.251D-07 0.553D-08 0.996D-06-0.225D-05 0.952D-05 0.105D-03 Coeff: -0.296D-03 0.686D-04 0.533D-03-0.781D-03-0.889D-02 0.149D-01 Coeff: 0.445D-01-0.453D+00 0.140D+01 Gap= 0.311 Goal= None Shift= 0.000 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=3.36D-08 MaxDP=4.00D-07 DE=-1.18D-11 OVMax= 1.04D-06 Cycle 16 Pass 1 IDiag 1: E= -258.073615435563 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.08D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -258.073615435563 IErMin=16 ErrMin= 6.08D-09 ErrMax= 6.08D-09 EMaxC= 1.00D-01 BMatC= 6.11D-15 BMatP= 4.56D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-06 0.182D-06 0.204D-07 0.394D-06-0.234D-05-0.209D-04 Coeff-Com: 0.434D-04-0.140D-04-0.486D-04 0.320D-03 0.217D-03-0.263D-02 Coeff-Com: 0.492D-02 0.451D-01-0.334D+00 0.129D+01 Coeff: -0.151D-06 0.182D-06 0.204D-07 0.394D-06-0.234D-05-0.209D-04 Coeff: 0.434D-04-0.140D-04-0.486D-04 0.320D-03 0.217D-03-0.263D-02 Coeff: 0.492D-02 0.451D-01-0.334D+00 0.129D+01 Gap= 0.311 Goal= None Shift= 0.000 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=5.42D-09 MaxDP=8.24D-08 DE=-1.25D-12 OVMax= 1.42D-07 SCF Done: E(UB+HF-LYP) = -258.073615436 A.U. after 16 cycles Convg = 0.5415D-08 -V/T = 2.5561 S**2 = 0.7585 KE= 1.658437121039D+02 PE=-7.169705952983D+02 EE= 2.136772539256D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, after 0.7500 Leave Link 502 at Mon Jun 2 10:19:11 2008, MaxMem= 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0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.02864 -0.01817 0.03781 0.13749 -0.02615 38 5PX -0.00121 -0.00870 0.02307 0.02395 0.09521 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.00386 -0.00835 0.02166 0.03080 -0.04229 36 37 38 39 40 36 4PY 0.42566 37 4PZ 0.00000 0.40930 38 5PX 0.00000 -0.04903 0.02904 39 5PY 0.13232 0.00000 0.00000 0.04121 40 5PZ 0.00000 0.08201 -0.01795 0.00000 0.02139 Full Mulliken population analysis: 1 2 3 4 5 1 1 Ag 1S 1.97380 2 2S 0.00810 0.08074 3 3S 0.00289 -0.01347 0.00630 4 4PX 0.00000 0.00000 0.00000 1.99984 5 4PY 0.00000 0.00000 0.00000 0.00000 1.99976 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -0.00004 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00008 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00009 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.00008 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 -0.00208 0.00087 0.00000 0.00000 24 2S -0.00033 0.02946 -0.01163 0.00000 0.00000 25 3S 0.00058 0.04853 -0.01732 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 -0.00022 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 -0.00020 28 4PZ -0.00065 0.02621 -0.00228 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 -0.00007 31 5PZ 0.00182 0.00840 -0.00231 0.00000 0.00000 32 3 O 1S 0.00000 0.00003 -0.00010 0.00000 0.00000 33 2S 0.00000 -0.00065 0.00138 0.00000 0.00000 34 3S 0.00001 -0.00022 0.00411 0.00000 0.00000 35 4PX 0.00000 -0.00054 -0.00002 0.00000 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 -0.00048 -0.00086 0.00000 0.00000 38 5PX 0.00001 -0.00035 0.00001 0.00000 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 -0.00002 40 5PZ -0.00007 -0.00067 -0.00065 -0.00003 0.00000 6 7 8 9 10 6 4PZ 2.02233 7 5PX 0.00000 0.00226 8 5PY 0.00000 0.00000 0.00126 9 5PZ -0.00121 0.00000 0.00000 0.01080 10 6PX 0.00000 -0.00042 0.00000 0.00000 0.00020 11 6PY 0.00000 0.00000 -0.00021 0.00000 0.00000 12 6PZ 0.00021 0.00000 0.00000 -0.00171 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 0.00002 0.00000 0.00000 -0.00148 0.00000 24 2S -0.00214 0.00000 0.00000 0.02233 0.00000 25 3S -0.00832 0.00000 0.00000 0.02749 0.00000 26 4PX 0.00000 0.00491 0.00000 0.00000 -0.00071 27 4PY 0.00000 0.00000 0.00289 0.00000 0.00000 28 4PZ -0.00706 0.00000 0.00000 0.00764 0.00000 29 5PX 0.00000 0.00074 0.00000 0.00000 -0.00020 30 5PY 0.00000 0.00000 0.00093 0.00000 0.00000 31 5PZ -0.00309 0.00000 0.00000 0.00115 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 -0.00004 -0.00001 33 2S 0.00000 -0.00002 0.00000 0.00032 0.00015 34 3S 0.00004 -0.00060 0.00000 0.00192 0.00046 35 4PX 0.00000 0.00009 0.00000 -0.00031 -0.00004 36 4PY 0.00000 0.00000 0.00040 0.00000 0.00000 37 4PZ 0.00000 0.00083 0.00000 -0.00091 -0.00010 38 5PX 0.00005 0.00047 0.00000 0.00005 -0.00016 39 5PY 0.00000 0.00000 0.00067 0.00000 0.00000 40 5PZ 0.00004 0.00078 0.00000 -0.00129 -0.00011 11 12 13 14 15 11 6PY 0.00008 12 6PZ 0.00000 0.00117 13 7D 0 0.00000 0.00000 1.16296 14 7D+1 0.00000 0.00000 0.00000 1.59329 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.59676 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 0.10248 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.14745 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.14943 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 0.00036 -0.00010 0.00000 0.00000 24 2S 0.00000 -0.00545 0.00521 0.00000 0.00000 25 3S 0.00000 -0.00660 -0.00152 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00252 0.00000 27 4PY -0.00036 0.00000 0.00000 0.00000 0.00268 28 4PZ 0.00000 0.00026 0.02428 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00041 0.00000 30 5PY -0.00015 0.00000 0.00000 0.00000 -0.00011 31 5PZ 0.00000 0.00051 -0.00057 0.00000 0.00000 32 3 O 1S 0.00000 -0.00008 0.00000 0.00000 0.00000 33 2S 0.00000 0.00100 0.00000 0.00000 0.00000 34 3S 0.00000 0.00327 0.00035 -0.00008 0.00000 35 4PX 0.00000 -0.00007 0.00000 0.00000 0.00000 36 4PY -0.00011 0.00000 0.00000 0.00000 -0.00001 37 4PZ 0.00000 -0.00016 -0.00006 -0.00002 0.00000 38 5PX 0.00000 -0.00006 0.00039 -0.00005 0.00000 39 5PY -0.00016 0.00000 0.00000 0.00000 -0.00033 40 5PZ 0.00000 -0.00007 -0.00082 -0.00056 0.00000 16 17 18 19 20 16 7D+2 1.62938 17 7D-2 0.00000 1.62938 18 8D 0 0.00000 0.00000 0.05221 19 8D+1 0.00000 0.00000 0.00000 0.07622 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.07789 21 8D+2 0.14789 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.14790 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 -0.00160 0.00000 0.00000 24 2S 0.00000 0.00000 0.01672 0.00000 0.00000 25 3S 0.00000 0.00000 0.00210 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00594 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00427 28 4PZ 0.00000 0.00000 0.01029 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00078 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 -0.00011 31 5PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 33 2S 0.00000 0.00000 0.00042 -0.00010 0.00000 34 3S 0.00000 0.00000 0.00207 -0.00067 0.00000 35 4PX 0.00000 0.00000 0.00042 -0.00004 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 -0.00028 37 4PZ 0.00000 0.00000 -0.00154 -0.00020 0.00000 38 5PX 0.00000 0.00000 0.00138 -0.00020 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 -0.00107 40 5PZ 0.00000 0.00000 -0.00229 -0.00077 0.00000 21 22 23 24 25 21 8D+2 0.07478 22 8D-2 0.00000 0.07478 23 2 C 1S 0.00000 0.00000 2.08577 24 2S 0.00000 0.00000 -0.04995 0.55046 25 3S 0.00000 0.00000 -0.02682 0.25679 0.24934 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 -0.00017 0.00212 33 2S 0.00000 0.00000 -0.00029 0.00069 -0.02545 34 3S 0.00001 0.00000 0.00184 -0.04728 -0.05826 35 4PX 0.00000 0.00000 -0.00298 0.04866 0.00658 36 4PY 0.00000 0.00001 0.00000 0.00000 0.00000 37 4PZ 0.00001 0.00000 -0.00323 0.04978 0.01045 38 5PX 0.00002 0.00000 -0.00204 0.02000 0.00615 39 5PY 0.00000 0.00004 0.00000 0.00000 0.00000 40 5PZ 0.00002 0.00000 0.00004 0.00021 -0.00046 26 27 28 29 30 26 4PX 0.48449 27 4PY 0.00000 0.43208 28 4PZ 0.00000 0.00000 0.59720 29 5PX 0.01258 0.00000 0.00000 0.00718 30 5PY 0.00000 0.02691 0.00000 0.00000 0.00585 31 5PZ 0.00000 0.00000 0.01101 0.00000 0.00000 32 3 O 1S -0.00156 0.00000 -0.00266 0.00043 0.00000 33 2S 0.01985 0.00000 0.03337 -0.00356 0.00000 34 3S -0.01477 0.00000 -0.01302 -0.00010 0.00000 35 4PX -0.00517 0.00000 0.11783 0.00720 0.00000 36 4PY 0.00000 0.09095 0.00000 0.00000 0.01233 37 4PZ 0.12678 0.00000 0.01344 0.00101 0.00000 38 5PX 0.01604 0.00000 0.02317 0.00685 0.00000 39 5PY 0.00000 0.06705 0.00000 0.00000 0.01285 40 5PZ 0.03175 0.00000 0.00125 0.00219 0.00000 31 32 33 34 35 31 5PZ 0.01112 32 3 O 1S 0.00036 2.12245 33 2S -0.00209 -0.07571 0.66339 34 3S 0.00495 -0.04577 0.43437 0.54667 35 4PX -0.00013 0.00000 0.00000 0.00000 0.79175 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00383 0.00000 0.00000 0.00000 0.00000 38 5PX 0.00101 0.00000 0.00000 0.00000 0.09347 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.00230 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.81671 37 4PZ 0.00000 0.83075 38 5PX 0.00000 0.00000 0.05508 39 5PY 0.12749 0.00000 0.00000 0.07790 40 5PZ 0.00000 0.08154 0.00000 0.00000 0.04095 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 Ag 1S 1.98615 0.99300 0.99316 -0.00016 2 2S 0.18301 0.12611 0.05690 0.06921 3 3S -0.03308 -0.02148 -0.01160 -0.00988 4 4PX 1.99964 0.99977 0.99987 -0.00010 5 4PY 1.99963 0.99977 0.99986 -0.00010 6 4PZ 2.00088 1.00075 1.00013 0.00062 7 5PX 0.00900 0.00516 0.00383 0.00133 8 5PY 0.00602 0.00338 0.00264 0.00075 9 5PZ 0.06475 0.04043 0.02432 0.01611 10 6PX -0.00083 -0.00053 -0.00030 -0.00023 11 6PY -0.00082 -0.00049 -0.00033 -0.00016 12 6PZ -0.00743 -0.00432 -0.00311 -0.00120 13 7D 0 1.29259 0.88256 0.41003 0.47253 14 7D+1 1.74296 0.88051 0.86245 0.01807 15 7D-1 1.74842 0.87562 0.87281 0.00281 16 7D+2 1.77728 0.88907 0.88821 0.00087 17 7D-2 1.77729 0.88908 0.88821 0.00087 18 8D 0 0.18262 0.09802 0.08460 0.01342 19 8D+1 0.22841 0.11284 0.11557 -0.00274 20 8D-1 0.23013 0.11384 0.11629 -0.00245 21 8D+2 0.22273 0.11093 0.11180 -0.00087 22 8D-2 0.22273 0.11093 0.11180 -0.00087 23 2 C 1S 1.99833 0.99926 0.99907 0.00019 24 2S 0.88336 0.48349 0.39987 0.08363 25 3S 0.46538 0.29432 0.17105 0.12327 26 4PX 0.68244 0.39933 0.28311 0.11622 27 4PY 0.62626 0.33452 0.29174 0.04279 28 4PZ 0.84027 0.46202 0.37825 0.08377 29 5PX 0.03553 0.01999 0.01554 0.00445 30 5PY 0.05842 0.03141 0.02701 0.00440 31 5PZ 0.03825 0.02461 0.01364 0.01097 32 3 O 1S 1.99927 0.99963 0.99964 0.00000 33 2S 1.04708 0.52260 0.52448 -0.00188 34 3S 0.81930 0.40988 0.40942 0.00046 35 4PX 1.05672 0.53039 0.52633 0.00406 36 4PY 1.04750 0.50452 0.54299 -0.03847 37 4PZ 1.11085 0.56183 0.54902 0.01281 38 5PX 0.22128 0.10642 0.11486 -0.00844 39 5PY 0.28442 0.13743 0.14699 -0.00956 40 5PZ 0.15327 0.07339 0.07988 -0.00649 Condensed to atoms (all electrons): 1 2 3 1 Ag 17.445289 0.183609 0.003170 2 C 0.183609 4.884534 0.560099 3 O 0.003170 0.560099 7.176420 Mulliken atomic charges: 1 1 Ag 1.367932 2 C 0.371758 3 O 0.260310 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 1.367932 2 C 0.371758 3 O 0.260310 Sum of Mulliken charges= 2.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Ag 0.612349 -0.036090 0.001562 2 C -0.036090 0.492218 0.013564 3 O 0.001562 0.013564 -0.062639 Mulliken atomic spin densities: 1 1 Ag 0.577821 2 C 0.469692 3 O -0.047513 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 372.3223 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5336 Y= 0.0000 Z= 5.8554 Tot= 5.8797 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.5270 YY= -22.7544 ZZ= -6.7554 XY= 0.0000 XZ= 1.1612 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1814 YY= -5.4088 ZZ= 10.5902 XY= 0.0000 XZ= 1.1612 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.8579 YYY= 0.0000 ZZZ= -27.3116 XYY= -3.3504 XXY= 0.0000 XXZ= -20.8672 XZZ= -0.4442 YZZ= 0.0000 YYZ= -21.5233 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -30.9451 YYYY= -15.7493 ZZZZ= -244.0458 XXXY= 0.0000 XXXZ= -28.4294 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -21.5103 ZZZY= 0.0000 XXYY= -7.8011 XXZZ= -58.5136 YYZZ= -57.8201 XXYZ= 0.0000 YYXZ= -9.6446 ZZXY= 0.0000 N-N= 7.937601383325D+01 E-N=-7.169705952572D+02 KE= 1.658437121039D+02 Orbital energies and kinetic energies (alpha): 1 2 11 O -1.02303 3.03724 12 O -0.98743 3.54791 13 O -0.98743 3.54778 14 O -0.96420 2.51844 15 O -0.96128 2.57911 16 O -0.93748 2.64878 17 V -0.62668 1.65896 18 V -0.59832 2.16605 19 V -0.54771 1.28643 20 V -0.42055 0.50783 21 V -0.40400 0.56444 Orbital energies and kinetic energies (beta): 1 2 11 O -1.00691 3.11225 12 O -0.97362 3.53000 13 O -0.97356 3.53846 14 O -0.96242 2.61274 15 O -0.95552 2.62123 16 V -0.81767 2.67794 17 V -0.61129 1.56507 18 V -0.58464 2.07881 19 V -0.53943 1.30929 20 V -0.41550 0.51457 21 V -0.39921 0.57952 Total kinetic energy from orbitals= 1.658437121039D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00000 0.00010 0.00003 0.00003 2 C(13) 0.47944 538.98535 192.32337 179.78616 3 O(17) -0.03607 21.86457 7.80182 7.29323 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.275535 -0.298176 0.573710 2 Atom 0.084754 -0.121929 0.037175 3 Atom 0.100008 -0.284545 0.184537 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 -0.089080 0.000000 2 Atom 0.000000 0.181222 0.000000 3 Atom 0.000000 0.512707 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.2982 6.469 2.308 2.158 0.0000 1.0000 0.0000 1 Ag(107 Bbb -0.2848 6.179 2.205 2.061 0.9947 0.0000 0.1032 Bcc 0.5830 -12.648 -4.513 -4.219 -0.1032 0.0000 0.9947 Baa -0.1219 -16.362 -5.838 -5.458 0.0000 1.0000 0.0000 2 C(13) Bbb -0.1218 -16.346 -5.833 -5.452 -0.6595 0.0000 0.7517 Bcc 0.2437 32.708 11.671 10.910 0.7517 0.0000 0.6595 Baa -0.3722 26.930 9.609 8.983 0.7356 0.0000 -0.6774 3 O(17) Bbb -0.2845 20.589 7.347 6.868 0.0000 1.0000 0.0000 Bcc 0.6567 -47.520 -16.956 -15.851 0.6774 0.0000 0.7356 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:19:11 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 10:19:12 2008, MaxMem= 1468006400 cpu: 1.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 10:19:13 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 10:19:15 2008, MaxMem= 1468006400 cpu: 4.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 2.09927361D-01-2.38973380D-13 2.30370558D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.010088806 0.000000000 -0.052558720 2 6 0.068694603 0.000000000 0.096770792 3 8 -0.058605796 0.000000000 -0.044212072 ------------------------------------------------------------------- Cartesian Forces: Max 0.096770792 RMS 0.049818654 Leave Link 716 at Mon Jun 2 10:19:15 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.071482106 RMS 0.055583174 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=-2.18788874D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.14522082 RMS(Int)= 0.01880073 Iteration 2 RMS(Cart)= 0.01370983 RMS(Int)= 0.00000669 Iteration 3 RMS(Cart)= 0.00000784 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 0.05256 0.00000 0.23473 0.23473 3.93708 R2 2.23573 -0.07148 0.00000 -0.06163 -0.06163 2.17410 A1 2.44685 0.03737 0.00000 0.13745 0.13745 2.58430 Item Value Threshold Converged? Maximum Force 0.071482 0.000450 NO RMS Force 0.055583 0.000300 NO Maximum Displacement 0.174829 0.001800 NO RMS Displacement 0.156686 0.001200 NO Predicted change in Energy=-1.179042D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:19:16 2008, MaxMem= 1468006400 cpu: 0.6 (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 -0.038864 0.000000 -0.092516 2 6 0 0.069021 0.000000 1.988105 3 8 0 0.727250 0.000000 2.931689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.083415 0.000000 3 O 3.119735 1.150486 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(2+,2) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 341.2141063 3.0620019 3.0347684 Leave Link 202 at Mon Jun 2 10:19:16 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 16 alpha electrons 15 beta electrons nuclear repulsion energy 76.8161222348 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:19:17 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= 1132. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:19:17 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 10:19:18 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= 0.7585 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= 1611.87399990591 Leave Link 401 at Mon Jun 2 10:19:18 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= -258.079858650978 DIIS: error= 8.99D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.079858650978 IErMin= 1 ErrMin= 8.99D-03 ErrMax= 8.99D-03 EMaxC= 1.00D-01 BMatC= 1.68D-02 BMatP= 1.68D-02 IDIUse=3 WtCom= 9.10D-01 WtEn= 8.99D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.332 Goal= None Shift= 0.000 Gap= 0.151 Goal= None Shift= 0.000 GapD= 0.151 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.40D-03 MaxDP=4.35D-02 OVMax= 4.34D-02 Cycle 2 Pass 1 IDiag 1: E= -258.087013905297 Delta-E= -0.007155254320 Rises=F Damp=F DIIS: error= 7.35D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.087013905297 IErMin= 2 ErrMin= 7.35D-03 ErrMax= 7.35D-03 EMaxC= 1.00D-01 BMatC= 8.03D-03 BMatP= 1.68D-02 IDIUse=3 WtCom= 9.27D-01 WtEn= 7.35D-02 Coeff-Com: 0.345D+00 0.655D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.319D+00 0.681D+00 Gap= 0.328 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.85D-03 MaxDP=3.09D-02 DE=-7.16D-03 OVMax= 3.34D-02 Cycle 3 Pass 1 IDiag 1: E= -258.083346514731 Delta-E= 0.003667390567 Rises=F Damp=F DIIS: error= 1.43D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -258.087013905297 IErMin= 2 ErrMin= 7.35D-03 ErrMax= 1.43D-02 EMaxC= 1.00D-01 BMatC= 2.75D-02 BMatP= 8.03D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.694D+00 0.306D+00 Coeff: 0.000D+00 0.694D+00 0.306D+00 Gap= 0.326 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.03D-03 MaxDP=1.60D-02 DE= 3.67D-03 OVMax= 1.80D-02 Cycle 4 Pass 1 IDiag 1: E= -258.088562988245 Delta-E= -0.005216473514 Rises=F Damp=F DIIS: error= 2.70D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.088562988245 IErMin= 4 ErrMin= 2.70D-03 ErrMax= 2.70D-03 EMaxC= 1.00D-01 BMatC= 9.78D-04 BMatP= 8.03D-03 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.70D-02 Coeff-Com: -0.174D-01 0.195D+00-0.552D-01 0.877D+00 Coeff-En: 0.000D+00 0.108D+00 0.000D+00 0.892D+00 Coeff: -0.169D-01 0.193D+00-0.537D-01 0.878D+00 Gap= 0.327 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.41D-04 MaxDP=6.76D-03 DE=-5.22D-03 OVMax= 8.41D-03 Cycle 5 Pass 1 IDiag 1: E= -258.088782101088 Delta-E= -0.000219112843 Rises=F Damp=F DIIS: error= 4.78D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.088782101088 IErMin= 5 ErrMin= 4.78D-04 ErrMax= 4.78D-04 EMaxC= 1.00D-01 BMatC= 2.83D-05 BMatP= 9.78D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.78D-03 Coeff-Com: -0.409D-02 0.393D-02-0.813D-01 0.488D+00 0.594D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.407D-02 0.391D-02-0.809D-01 0.486D+00 0.596D+00 Gap= 0.326 Goal= None Shift= 0.000 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=1.72D-04 MaxDP=3.87D-03 DE=-2.19D-04 OVMax= 5.95D-03 Cycle 6 Pass 1 IDiag 1: E= -258.088805112839 Delta-E= -0.000023011751 Rises=F Damp=F DIIS: error= 2.19D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.088805112839 IErMin= 6 ErrMin= 2.19D-04 ErrMax= 2.19D-04 EMaxC= 1.00D-01 BMatC= 7.02D-06 BMatP= 2.83D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.19D-03 Coeff-Com: 0.693D-02-0.807D-01 0.556D-02-0.267D+00 0.246D+00 0.109D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.692D-02-0.806D-01 0.555D-02-0.267D+00 0.245D+00 0.109D+01 Gap= 0.327 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.15D-04 MaxDP=6.12D-03 DE=-2.30D-05 OVMax= 7.30D-03 Cycle 7 Pass 1 IDiag 1: E= -258.088821564624 Delta-E= -0.000016451785 Rises=F Damp=F DIIS: error= 1.26D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.088821564624 IErMin= 7 ErrMin= 1.26D-04 ErrMax= 1.26D-04 EMaxC= 1.00D-01 BMatC= 8.14D-07 BMatP= 7.02D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 Coeff-Com: 0.117D-02-0.385D-02 0.250D-01-0.156D+00-0.176D+00 0.129D+00 Coeff-Com: 0.118D+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: 0.117D-02-0.385D-02 0.249D-01-0.155D+00-0.175D+00 0.129D+00 Coeff: 0.118D+01 Gap= 0.327 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.29D-04 MaxDP=3.66D-03 DE=-1.65D-05 OVMax= 3.99D-03 Cycle 8 Pass 1 IDiag 1: E= -258.088825152097 Delta-E= -0.000003587473 Rises=F Damp=F DIIS: error= 2.59D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.088825152097 IErMin= 8 ErrMin= 2.59D-05 ErrMax= 2.59D-05 EMaxC= 1.00D-01 BMatC= 6.05D-08 BMatP= 8.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-02 0.108D-01-0.443D-02 0.586D-01-0.185D-01-0.172D+00 Coeff-Com: -0.135D+00 0.126D+01 Coeff: -0.102D-02 0.108D-01-0.443D-02 0.586D-01-0.185D-01-0.172D+00 Coeff: -0.135D+00 0.126D+01 Gap= 0.327 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.78D-05 MaxDP=1.06D-03 DE=-3.59D-06 OVMax= 1.26D-03 Cycle 9 Pass 1 IDiag 1: E= -258.088825388552 Delta-E= -0.000000236455 Rises=F Damp=F DIIS: error= 5.25D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.088825388552 IErMin= 9 ErrMin= 5.25D-06 ErrMax= 5.25D-06 EMaxC= 1.00D-01 BMatC= 5.42D-09 BMatP= 6.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.562D-04-0.101D-02-0.181D-02 0.621D-02 0.743D-02 0.215D-01 Coeff-Com: -0.714D-01-0.134D+00 0.117D+01 Coeff: 0.562D-04-0.101D-02-0.181D-02 0.621D-02 0.743D-02 0.215D-01 Coeff: -0.714D-01-0.134D+00 0.117D+01 Gap= 0.327 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.49D-06 MaxDP=7.72D-05 DE=-2.36D-07 OVMax= 1.02D-04 Cycle 10 Pass 1 IDiag 1: E= -258.088825392935 Delta-E= -0.000000004383 Rises=F Damp=F DIIS: error= 1.64D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -258.088825392935 IErMin=10 ErrMin= 1.64D-06 ErrMax= 1.64D-06 EMaxC= 1.00D-01 BMatC= 4.47D-10 BMatP= 5.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.581D-04-0.574D-03 0.525D-03-0.476D-02-0.240D-02 0.118D-01 Coeff-Com: 0.180D-01-0.495D-01-0.183D+00 0.121D+01 Coeff: 0.581D-04-0.574D-03 0.525D-03-0.476D-02-0.240D-02 0.118D-01 Coeff: 0.180D-01-0.495D-01-0.183D+00 0.121D+01 Gap= 0.327 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=7.05D-07 MaxDP=1.21D-05 DE=-4.38D-09 OVMax= 1.48D-05 Cycle 11 Pass 1 IDiag 1: E= -258.088825393350 Delta-E= -0.000000000415 Rises=F Damp=F DIIS: error= 7.71D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -258.088825393350 IErMin=11 ErrMin= 7.71D-07 ErrMax= 7.71D-07 EMaxC= 1.00D-01 BMatC= 5.76D-11 BMatP= 4.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.413D-04 0.454D-03-0.982D-04 0.221D-02 0.154D-02-0.104D-01 Coeff-Com: -0.360D-02 0.406D-01 0.244D-02-0.728D+00 0.170D+01 Coeff: -0.413D-04 0.454D-03-0.982D-04 0.221D-02 0.154D-02-0.104D-01 Coeff: -0.360D-02 0.406D-01 0.244D-02-0.728D+00 0.170D+01 Gap= 0.327 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.54D-07 MaxDP=8.13D-06 DE=-4.15D-10 OVMax= 9.18D-06 Cycle 12 Pass 1 IDiag 1: E= -258.088825393465 Delta-E= -0.000000000115 Rises=F Damp=F DIIS: error= 3.38D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -258.088825393465 IErMin=12 ErrMin= 3.38D-07 ErrMax= 3.38D-07 EMaxC= 1.00D-01 BMatC= 7.50D-12 BMatP= 5.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.354D-05-0.479D-04-0.601D-04 0.269D-04-0.113D-03 0.154D-02 Coeff-Com: -0.187D-02-0.518D-02 0.290D-01 0.268D-01-0.629D+00 0.158D+01 Coeff: 0.354D-05-0.479D-04-0.601D-04 0.269D-04-0.113D-03 0.154D-02 Coeff: -0.187D-02-0.518D-02 0.290D-01 0.268D-01-0.629D+00 0.158D+01 Gap= 0.327 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.29D-07 MaxDP=3.90D-06 DE=-1.15D-10 OVMax= 4.63D-06 Cycle 13 Pass 1 IDiag 1: E= -258.088825393482 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 6.58D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -258.088825393482 IErMin=13 ErrMin= 6.58D-08 ErrMax= 6.58D-08 EMaxC= 1.00D-01 BMatC= 5.10D-13 BMatP= 7.50D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.370D-07-0.349D-08 0.233D-04-0.711D-04 0.601D-04-0.252D-03 Coeff-Com: 0.665D-03 0.282D-03-0.793D-02 0.167D-01 0.117D+00-0.453D+00 Coeff-Com: 0.133D+01 Coeff: 0.370D-07-0.349D-08 0.233D-04-0.711D-04 0.601D-04-0.252D-03 Coeff: 0.665D-03 0.282D-03-0.793D-02 0.167D-01 0.117D+00-0.453D+00 Coeff: 0.133D+01 Gap= 0.327 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.81D-08 MaxDP=4.34D-07 DE=-1.67D-11 OVMax= 6.52D-07 Cycle 14 Pass 1 IDiag 1: E= -258.088825393482 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.12D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -258.088825393482 IErMin=14 ErrMin= 2.12D-08 ErrMax= 2.12D-08 EMaxC= 1.00D-01 BMatC= 2.42D-14 BMatP= 5.10D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-06 0.325D-05-0.360D-05 0.163D-04-0.177D-04-0.691D-05 Coeff-Com: -0.575D-04 0.199D-03 0.391D-03-0.679D-02 0.601D-02 0.364D-01 Coeff-Com: -0.445D+00 0.141D+01 Coeff: -0.190D-06 0.325D-05-0.360D-05 0.163D-04-0.177D-04-0.691D-05 Coeff: -0.575D-04 0.199D-03 0.391D-03-0.679D-02 0.601D-02 0.364D-01 Coeff: -0.445D+00 0.141D+01 Gap= 0.327 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=9.13D-09 MaxDP=1.68D-07 DE=-4.55D-13 OVMax= 2.79D-07 SCF Done: E(UB+HF-LYP) = -258.088825393 A.U. after 14 cycles Convg = 0.9133D-08 -V/T = 2.5557 S**2 = 0.7564 KE= 1.659031836485D+02 PE=-7.122289034990D+02 EE= 2.114207722223D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7564, after 0.7500 Leave Link 502 at Mon Jun 2 10:19:20 2008, MaxMem= 1468006400 cpu: 6.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1132. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:19:21 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 10:19:21 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Mon Jun 2 10:19:23 2008, MaxMem= 1468006400 cpu: 4.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.49932233D-01-9.84363636D-13 2.11827944D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.008150270 0.000000000 -0.019032329 2 6 0.024905207 0.000000000 0.020370425 3 8 -0.016754937 0.000000000 -0.001338096 ------------------------------------------------------------------- Cartesian Forces: Max 0.024905207 RMS 0.013929977 Leave Link 716 at Mon Jun 2 10:19:24 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028197443 RMS 0.020709395 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= 1.29D+00 RLast= 2.79D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.17642 R2 0.00728 1.18332 A1 -0.05699 0.07582 0.19806 Eigenvalues --- 0.12641 0.24226 1.18913 RFO step: Lambda=-4.07742878D-03. Quartic linear search produced a step of 0.92994. Iteration 1 RMS(Cart)= 0.18087789 RMS(Int)= 0.03558441 Iteration 2 RMS(Cart)= 0.03711889 RMS(Int)= 0.00077065 Iteration 3 RMS(Cart)= 0.00073738 RMS(Int)= 0.00000005 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93708 0.01943 0.21829 0.01917 0.23746 4.17454 R2 2.17410 -0.01068 -0.05731 0.02922 -0.02809 2.14601 A1 2.58430 0.02820 0.12782 0.11617 0.24399 2.82829 Item Value Threshold Converged? Maximum Force 0.028197 0.000450 NO RMS Force 0.020709 0.000300 NO Maximum Displacement 0.219421 0.001800 NO RMS Displacement 0.215365 0.001200 NO Predicted change in Energy=-4.327368D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:19:24 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 -0.098831 0.000000 -0.193532 2 6 0 0.185133 0.000000 1.997213 3 8 0 0.671106 0.000000 3.023597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.209072 0.000000 3 O 3.307978 1.135620 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(2+,2) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 1036.3031986 2.7103860 2.7033157 Leave Link 202 at Mon Jun 2 10:19:24 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 16 alpha electrons 15 beta electrons nuclear repulsion energy 73.9909095842 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:19:24 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= 1121. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:19:25 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 10:19:25 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7565 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= 1614.16572849650 Leave Link 401 at Mon Jun 2 10:19:26 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= -258.070749951465 DIIS: error= 1.69D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.070749951465 IErMin= 1 ErrMin= 1.69D-02 ErrMax= 1.69D-02 EMaxC= 1.00D-01 BMatC= 4.55D-02 BMatP= 4.55D-02 IDIUse=3 WtCom= 8.31D-01 WtEn= 1.69D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.79D-02 MaxDP=2.39D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -257.954300367830 Delta-E= 0.116449583634 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.68D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -258.070749951465 IErMin= 1 ErrMin= 1.69D-02 ErrMax= 1.68D-01 EMaxC= 1.00D+00 BMatC= 9.11D-01 BMatP= 4.55D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.948D+00 0.519D-01 Coeff: 0.948D+00 0.519D-01 Gap= 0.360 Goal= None Shift= 0.000 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=5.27D-03 MaxDP=7.37D-02 DE= 1.16D-01 OVMax= 1.75D-01 Cycle 3 Pass 1 IDiag 1: E= -258.094796319351 Delta-E= -0.140495951521 Rises=F Damp=F DIIS: error= 3.54D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -258.094796319351 IErMin= 3 ErrMin= 3.54D-03 ErrMax= 3.54D-03 EMaxC= 1.00D+00 BMatC= 2.68D-03 BMatP= 4.55D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.439D-01 0.219D-01 0.102D+01 Coeff: -0.439D-01 0.219D-01 0.102D+01 Gap= 0.341 Goal= None Shift= 0.000 Gap= 0.149 Goal= None Shift= 0.000 RMSDP=1.53D-03 MaxDP=2.28D-02 DE=-1.40D-01 OVMax= 3.64D-02 Cycle 4 Pass 1 IDiag 1: E= -258.093616600459 Delta-E= 0.001179718892 Rises=F Damp=F DIIS: error= 8.07D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -258.094796319351 IErMin= 3 ErrMin= 3.54D-03 ErrMax= 8.07D-03 EMaxC= 1.00D+00 BMatC= 1.04D-02 BMatP= 2.68D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.543D-01-0.168D-02 0.719D+00 0.336D+00 Coeff: -0.543D-01-0.168D-02 0.719D+00 0.336D+00 Gap= 0.341 Goal= None Shift= 0.000 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=8.59D-04 MaxDP=1.36D-02 DE= 1.18D-03 OVMax= 1.89D-02 Cycle 5 Pass 1 IDiag 1: E= -258.095776163231 Delta-E= -0.002159562772 Rises=F Damp=F DIIS: error= 6.25D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.095776163231 IErMin= 5 ErrMin= 6.25D-04 ErrMax= 6.25D-04 EMaxC= 1.00D+00 BMatC= 8.42D-05 BMatP= 2.68D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-01 0.139D-02 0.203D+00 0.107D+00 0.706D+00 Coeff: -0.178D-01 0.139D-02 0.203D+00 0.107D+00 0.706D+00 Gap= 0.341 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=3.08D-04 MaxDP=7.78D-03 DE=-2.16D-03 OVMax= 1.22D-02 Cycle 6 Pass 1 IDiag 1: E= -258.095823046162 Delta-E= -0.000046882931 Rises=F Damp=F DIIS: error= 6.45D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.095823046162 IErMin= 5 ErrMin= 6.25D-04 ErrMax= 6.45D-04 EMaxC= 1.00D+00 BMatC= 8.17D-05 BMatP= 8.42D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-02-0.117D-03-0.408D-01-0.690D-02 0.523D+00 0.524D+00 Coeff: 0.140D-02-0.117D-03-0.408D-01-0.690D-02 0.523D+00 0.524D+00 Gap= 0.341 Goal= None Shift= 0.000 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=2.27D-04 MaxDP=5.82D-03 DE=-4.69D-05 OVMax= 7.95D-03 Cycle 7 Pass 1 IDiag 1: E= -258.095873576543 Delta-E= -0.000050530381 Rises=F Damp=F DIIS: error= 3.52D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.095873576543 IErMin= 7 ErrMin= 3.52D-04 ErrMax= 3.52D-04 EMaxC= 1.00D+00 BMatC= 5.09D-06 BMatP= 8.17D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.458D-02-0.161D-04-0.476D-01-0.292D-01-0.392D+00-0.175D+00 Coeff-Com: 0.164D+01 Coeff: 0.458D-02-0.161D-04-0.476D-01-0.292D-01-0.392D+00-0.175D+00 Coeff: 0.164D+01 Gap= 0.341 Goal= None Shift= 0.000 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=3.60D-04 MaxDP=1.02D-02 DE=-5.05D-05 OVMax= 1.07D-02 Cycle 8 Pass 1 IDiag 1: E= -258.095905108593 Delta-E= -0.000031532049 Rises=F Damp=F DIIS: error= 1.23D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.095905108593 IErMin= 8 ErrMin= 1.23D-04 ErrMax= 1.23D-04 EMaxC= 1.00D+00 BMatC= 6.72D-07 BMatP= 5.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-02 0.396D-04 0.188D-01 0.478D-02-0.408D-01-0.755D-01 Coeff-Com: -0.286D+00 0.138D+01 Coeff: -0.130D-02 0.396D-04 0.188D-01 0.478D-02-0.408D-01-0.755D-01 Coeff: -0.286D+00 0.138D+01 Gap= 0.341 Goal= None Shift= 0.000 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=1.62D-04 MaxDP=4.58D-03 DE=-3.15D-05 OVMax= 4.95D-03 Cycle 9 Pass 1 IDiag 1: E= -258.095909399560 Delta-E= -0.000004290967 Rises=F Damp=F DIIS: error= 1.80D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.095909399560 IErMin= 9 ErrMin= 1.80D-05 ErrMax= 1.80D-05 EMaxC= 1.00D+00 BMatC= 7.99D-08 BMatP= 6.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.796D-03-0.819D-05 0.962D-02 0.498D-02 0.400D-01 0.207D-01 Coeff-Com: -0.272D+00 0.264D+00 0.934D+00 Coeff: -0.796D-03-0.819D-05 0.962D-02 0.498D-02 0.400D-01 0.207D-01 Coeff: -0.272D+00 0.264D+00 0.934D+00 Gap= 0.341 Goal= None Shift= 0.000 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=2.88D-05 MaxDP=7.79D-04 DE=-4.29D-06 OVMax= 9.55D-04 Cycle 10 Pass 1 IDiag 1: E= -258.095909548202 Delta-E= -0.000000148642 Rises=F Damp=F DIIS: error= 4.26D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -258.095909548202 IErMin=10 ErrMin= 4.26D-06 ErrMax= 4.26D-06 EMaxC= 1.00D+00 BMatC= 5.10D-09 BMatP= 7.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-04-0.117D-05-0.328D-03 0.333D-03 0.879D-02 0.385D-02 Coeff-Com: -0.205D-02-0.829D-01 0.945D-01 0.978D+00 Coeff: 0.114D-04-0.117D-05-0.328D-03 0.333D-03 0.879D-02 0.385D-02 Coeff: -0.205D-02-0.829D-01 0.945D-01 0.978D+00 Gap= 0.341 Goal= None Shift= 0.000 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=3.42D-06 MaxDP=8.62D-05 DE=-1.49D-07 OVMax= 9.79D-05 Cycle 11 Pass 1 IDiag 1: E= -258.095909552496 Delta-E= -0.000000004294 Rises=F Damp=F DIIS: error= 1.97D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -258.095909552496 IErMin=11 ErrMin= 1.97D-06 ErrMax= 1.97D-06 EMaxC= 1.00D+00 BMatC= 6.02D-10 BMatP= 5.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.540D-04 0.874D-06-0.675D-03-0.272D-03-0.288D-02-0.353D-02 Coeff-Com: 0.203D-01-0.126D-01-0.547D-01-0.713D-01 0.113D+01 Coeff: 0.540D-04 0.874D-06-0.675D-03-0.272D-03-0.288D-02-0.353D-02 Coeff: 0.203D-01-0.126D-01-0.547D-01-0.713D-01 0.113D+01 Gap= 0.341 Goal= None Shift= 0.000 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=7.10D-07 MaxDP=1.06D-05 DE=-4.29D-09 OVMax= 1.90D-05 Cycle 12 Pass 1 IDiag 1: E= -258.095909552914 Delta-E= -0.000000000418 Rises=F Damp=F DIIS: error= 6.54D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -258.095909552914 IErMin=12 ErrMin= 6.54D-07 ErrMax= 6.54D-07 EMaxC= 1.00D+00 BMatC= 2.23D-11 BMatP= 6.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-04-0.403D-06 0.305D-03 0.948D-04 0.810D-03 0.108D-02 Coeff-Com: -0.783D-02 0.850D-02 0.178D-01-0.184D-01-0.479D+00 0.148D+01 Coeff: -0.228D-04-0.403D-06 0.305D-03 0.948D-04 0.810D-03 0.108D-02 Coeff: -0.783D-02 0.850D-02 0.178D-01-0.184D-01-0.479D+00 0.148D+01 Gap= 0.341 Goal= None Shift= 0.000 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=3.24D-07 MaxDP=5.36D-06 DE=-4.18D-10 OVMax= 8.48D-06 Cycle 13 Pass 1 IDiag 1: E= -258.095909552964 Delta-E= -0.000000000050 Rises=F Damp=F DIIS: error= 1.89D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -258.095909552964 IErMin=13 ErrMin= 1.89D-07 ErrMax= 1.89D-07 EMaxC= 1.00D+00 BMatC= 2.54D-12 BMatP= 2.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.410D-05 0.115D-06-0.595D-04-0.595D-05-0.106D-03-0.205D-03 Coeff-Com: 0.142D-02-0.230D-02-0.205D-02 0.138D-01 0.838D-01-0.583D+00 Coeff-Com: 0.149D+01 Coeff: 0.410D-05 0.115D-06-0.595D-04-0.595D-05-0.106D-03-0.205D-03 Coeff: 0.142D-02-0.230D-02-0.205D-02 0.138D-01 0.838D-01-0.583D+00 Coeff: 0.149D+01 Gap= 0.341 Goal= None Shift= 0.000 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=1.19D-07 MaxDP=2.02D-06 DE=-4.99D-11 OVMax= 3.01D-06 Cycle 14 Pass 1 IDiag 1: E= -258.095909552969 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 6.90D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -258.095909552969 IErMin=14 ErrMin= 6.90D-08 ErrMax= 6.90D-08 EMaxC= 1.00D+00 BMatC= 3.82D-13 BMatP= 2.54D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.702D-06-0.690D-07 0.124D-04-0.863D-05 0.144D-04 0.813D-04 Coeff-Com: -0.335D-03 0.848D-03-0.345D-03-0.728D-02-0.892D-02 0.259D+00 Coeff-Com: -0.982D+00 0.174D+01 Coeff: -0.702D-06-0.690D-07 0.124D-04-0.863D-05 0.144D-04 0.813D-04 Coeff: -0.335D-03 0.848D-03-0.345D-03-0.728D-02-0.892D-02 0.259D+00 Coeff: -0.982D+00 0.174D+01 Gap= 0.341 Goal= None Shift= 0.000 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=3.54D-08 MaxDP=6.68D-07 DE=-5.23D-12 OVMax= 7.18D-07 Cycle 15 Pass 1 IDiag 1: E= -258.095909552970 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.47D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -258.095909552970 IErMin=15 ErrMin= 2.47D-08 ErrMax= 2.47D-08 EMaxC= 1.00D+00 BMatC= 4.81D-14 BMatP= 3.82D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.265D-06 0.884D-08 0.351D-05 0.451D-05 0.467D-05-0.815D-05 Coeff-Com: -0.570D-04 0.497D-04 0.337D-03-0.152D-03-0.833D-02 0.501D-02 Coeff-Com: 0.603D-01-0.449D+00 0.139D+01 Coeff: -0.265D-06 0.884D-08 0.351D-05 0.451D-05 0.467D-05-0.815D-05 Coeff: -0.570D-04 0.497D-04 0.337D-03-0.152D-03-0.833D-02 0.501D-02 Coeff: 0.603D-01-0.449D+00 0.139D+01 Gap= 0.341 Goal= None Shift= 0.000 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=2.24D-07 DE=-3.41D-13 OVMax= 2.25D-07 Cycle 16 Pass 1 IDiag 1: E= -258.095909552970 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.09D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -258.095909552970 IErMin=16 ErrMin= 6.09D-09 ErrMax= 6.09D-09 EMaxC= 1.00D+00 BMatC= 2.02D-15 BMatP= 4.81D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.87D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.699D-07-0.109D-05-0.669D-06-0.156D-06-0.505D-05 0.269D-04 Coeff-Com: -0.470D-04-0.537D-04 0.425D-03 0.201D-02-0.132D-01 0.335D-01 Coeff-Com: 0.710D-02-0.305D+00 0.128D+01 Coeff: 0.699D-07-0.109D-05-0.669D-06-0.156D-06-0.505D-05 0.269D-04 Coeff: -0.470D-04-0.537D-04 0.425D-03 0.201D-02-0.132D-01 0.335D-01 Coeff: 0.710D-02-0.305D+00 0.128D+01 Gap= 0.341 Goal= None Shift= 0.000 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=1.94D-09 MaxDP=4.04D-08 DE=-4.55D-13 OVMax= 4.14D-08 SCF Done: E(UB+HF-LYP) = -258.095909553 A.U. after 16 cycles Convg = 0.1937D-08 -V/T = 2.5554 S**2 = 0.7552 KE= 1.659342100575D+02 PE=-7.069339520623D+02 EE= 2.089129228676D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7552, after 0.7500 Leave Link 502 at Mon Jun 2 10:19:28 2008, MaxMem= 1468006400 cpu: 7.2 (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= 1121. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:19:29 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 10:19:29 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 10:19:31 2008, MaxMem= 1468006400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 6.32412265D-02 5.84850445D-13 1.90001354D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.003427590 0.000000000 0.000329537 2 6 -0.000119578 0.000000000 -0.023562925 3 8 0.003547168 0.000000000 0.023233388 ------------------------------------------------------------------- Cartesian Forces: Max 0.023562925 RMS 0.011152755 Leave Link 716 at Mon Jun 2 10:19:32 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022518397 RMS 0.015441591 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 Trust test= 1.64D+00 RLast= 3.42D-01 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 A1 R1 0.16675 R2 -0.04074 1.29613 A1 -0.08781 0.05281 0.14797 Eigenvalues --- 0.06892 0.24160 1.30033 RFO step: Lambda=-1.58276250D-03. Quartic linear search produced a step of 0.43610. Iteration 1 RMS(Cart)= 0.12980094 RMS(Int)= 0.00882910 Iteration 2 RMS(Cart)= 0.00799465 RMS(Int)= 0.00001472 Iteration 3 RMS(Cart)= 0.00001683 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17454 0.00011 0.10356 0.00009 0.10364 4.27818 R2 2.14601 0.02252 -0.01225 0.02587 0.01362 2.15963 A1 2.82829 0.01443 0.10641 0.06064 0.16704 2.99533 Item Value Threshold Converged? Maximum Force 0.022518 0.000450 NO RMS Force 0.015442 0.000300 NO Maximum Displacement 0.150258 0.001800 NO RMS Displacement 0.129186 0.001200 NO Predicted change in Energy=-1.106340D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:19:32 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 -0.135805 0.000000 -0.237498 2 6 0 0.264646 0.000000 1.990721 3 8 0 0.628566 0.000000 3.074055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.263918 0.000000 3 O 3.398624 1.142825 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(2+,2) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 4601.1710036 2.5666767 2.5652457 Leave Link 202 at Mon Jun 2 10:19:32 2008, MaxMem= 1468006400 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 15 beta electrons nuclear repulsion energy 72.5397942118 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:19:32 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= 1114. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:19:33 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 10:19:33 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= 0.7553 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 1615.13100625086 Leave Link 401 at Mon Jun 2 10:19:34 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= -258.085445176152 DIIS: error= 1.19D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.085445176152 IErMin= 1 ErrMin= 1.19D-02 ErrMax= 1.19D-02 EMaxC= 1.00D-01 BMatC= 2.19D-02 BMatP= 2.19D-02 IDIUse=3 WtCom= 8.81D-01 WtEn= 1.19D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.67D-02 MaxDP=2.19D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -257.959947333203 Delta-E= 0.125497842949 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.56D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -258.085445176152 IErMin= 1 ErrMin= 1.19D-02 ErrMax= 1.56D-01 EMaxC= 1.00D+00 BMatC= 8.42D-01 BMatP= 2.19D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.976D+00 0.241D-01 Coeff: 0.976D+00 0.241D-01 Gap= 0.364 Goal= None Shift= 0.000 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=3.59D-03 MaxDP=4.68D-02 DE= 1.25D-01 OVMax= 2.28D-01 Cycle 3 Pass 1 IDiag 1: E= -258.096895932792 Delta-E= -0.136948599589 Rises=F Damp=F DIIS: error= 3.34D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -258.096895932792 IErMin= 3 ErrMin= 3.34D-03 ErrMax= 3.34D-03 EMaxC= 1.00D+00 BMatC= 2.14D-03 BMatP= 2.19D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.277D-02 0.218D-01 0.975D+00 Coeff: 0.277D-02 0.218D-01 0.975D+00 Gap= 0.347 Goal= None Shift= 0.000 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=1.22D-03 MaxDP=1.69D-02 DE=-1.37D-01 OVMax= 2.47D-02 Cycle 4 Pass 1 IDiag 1: E= -258.095938330794 Delta-E= 0.000957601997 Rises=F Damp=F DIIS: error= 7.02D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -258.096895932792 IErMin= 3 ErrMin= 3.34D-03 ErrMax= 7.02D-03 EMaxC= 1.00D+00 BMatC= 7.65D-03 BMatP= 2.14D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.575D-01-0.134D-02 0.699D+00 0.360D+00 Coeff: -0.575D-01-0.134D-02 0.699D+00 0.360D+00 Gap= 0.346 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=7.51D-04 MaxDP=1.30D-02 DE= 9.58D-04 OVMax= 1.90D-02 Cycle 5 Pass 1 IDiag 1: E= -258.097514257226 Delta-E= -0.001575926432 Rises=F Damp=F DIIS: error= 5.56D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.097514257226 IErMin= 5 ErrMin= 5.56D-04 ErrMax= 5.56D-04 EMaxC= 1.00D+00 BMatC= 5.98D-05 BMatP= 2.14D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-01 0.958D-03 0.237D+00 0.143D+00 0.642D+00 Coeff: -0.223D-01 0.958D-03 0.237D+00 0.143D+00 0.642D+00 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=2.14D-04 MaxDP=6.95D-03 DE=-1.58D-03 OVMax= 7.97D-03 Cycle 6 Pass 1 IDiag 1: E= -258.097535641803 Delta-E= -0.000021384577 Rises=F Damp=F DIIS: error= 4.87D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.097535641803 IErMin= 6 ErrMin= 4.87D-04 ErrMax= 4.87D-04 EMaxC= 1.00D+00 BMatC= 4.43D-05 BMatP= 5.98D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.748D-03-0.148D-03-0.127D-01 0.146D-01 0.492D+00 0.507D+00 Coeff: -0.748D-03-0.148D-03-0.127D-01 0.146D-01 0.492D+00 0.507D+00 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.47D-04 MaxDP=3.57D-03 DE=-2.14D-05 OVMax= 4.87D-03 Cycle 7 Pass 1 IDiag 1: E= -258.097559773199 Delta-E= -0.000024131396 Rises=F Damp=F DIIS: error= 2.34D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.097559773199 IErMin= 7 ErrMin= 2.34D-04 ErrMax= 2.34D-04 EMaxC= 1.00D+00 BMatC= 2.23D-06 BMatP= 4.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.529D-02 0.695D-04-0.581D-01-0.366D-01-0.110D+00-0.542D-01 Coeff-Com: 0.125D+01 Coeff: 0.529D-02 0.695D-04-0.581D-01-0.366D-01-0.110D+00-0.542D-01 Coeff: 0.125D+01 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.82D-04 MaxDP=4.56D-03 DE=-2.41D-05 OVMax= 5.84D-03 Cycle 8 Pass 1 IDiag 1: E= -258.097571665485 Delta-E= -0.000011892286 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.097571665485 IErMin= 8 ErrMin= 1.24D-04 ErrMax= 1.24D-04 EMaxC= 1.00D+00 BMatC= 6.66D-07 BMatP= 2.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-03-0.138D-04 0.271D-02-0.488D-02-0.184D+00-0.140D+00 Coeff-Com: -0.217D-01 0.135D+01 Coeff: 0.158D-03-0.138D-04 0.271D-02-0.488D-02-0.184D+00-0.140D+00 Coeff: -0.217D-01 0.135D+01 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.51D-04 MaxDP=3.75D-03 DE=-1.19D-05 OVMax= 4.78D-03 Cycle 9 Pass 1 IDiag 1: E= -258.097575980933 Delta-E= -0.000004315447 Rises=F Damp=F DIIS: error= 3.03D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.097575980933 IErMin= 9 ErrMin= 3.03D-05 ErrMax= 3.03D-05 EMaxC= 1.00D+00 BMatC= 6.64D-08 BMatP= 6.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-02-0.401D-05 0.126D-01 0.734D-02 0.396D-01 0.387D-01 Coeff-Com: -0.246D+00-0.151D+00 0.130D+01 Coeff: -0.110D-02-0.401D-05 0.126D-01 0.734D-02 0.396D-01 0.387D-01 Coeff: -0.246D+00-0.151D+00 0.130D+01 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=4.87D-05 MaxDP=1.21D-03 DE=-4.32D-06 OVMax= 1.50D-03 Cycle 10 Pass 1 IDiag 1: E= -258.097576303068 Delta-E= -0.000000322135 Rises=F Damp=F DIIS: error= 3.86D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -258.097576303068 IErMin=10 ErrMin= 3.86D-06 ErrMax= 3.86D-06 EMaxC= 1.00D+00 BMatC= 1.32D-09 BMatP= 6.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.404D-04 0.255D-06-0.624D-03 0.688D-04 0.680D-02 0.531D-02 Coeff-Com: 0.140D-01-0.590D-01-0.672D-01 0.110D+01 Coeff: 0.404D-04 0.255D-06-0.624D-03 0.688D-04 0.680D-02 0.531D-02 Coeff: 0.140D-01-0.590D-01-0.672D-01 0.110D+01 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=3.70D-06 MaxDP=8.68D-05 DE=-3.22D-07 OVMax= 1.47D-04 Cycle 11 Pass 1 IDiag 1: E= -258.097576306304 Delta-E= -0.000000003236 Rises=F Damp=F DIIS: error= 1.42D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -258.097576306304 IErMin=11 ErrMin= 1.42D-06 ErrMax= 1.42D-06 EMaxC= 1.00D+00 BMatC= 1.32D-10 BMatP= 1.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.640D-04 0.529D-06-0.760D-03-0.464D-03-0.260D-02-0.344D-02 Coeff-Com: 0.151D-01 0.126D-01-0.724D-01-0.324D-01 0.108D+01 Coeff: 0.640D-04 0.529D-06-0.760D-03-0.464D-03-0.260D-02-0.344D-02 Coeff: 0.151D-01 0.126D-01-0.724D-01-0.324D-01 0.108D+01 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=5.89D-07 MaxDP=1.11D-05 DE=-3.24D-09 OVMax= 1.87D-05 Cycle 12 Pass 1 IDiag 1: E= -258.097576306519 Delta-E= -0.000000000215 Rises=F Damp=F DIIS: error= 2.92D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -258.097576306519 IErMin=12 ErrMin= 2.92D-07 ErrMax= 2.92D-07 EMaxC= 1.00D+00 BMatC= 1.12D-11 BMatP= 1.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.307D-04-0.292D-06 0.383D-03 0.202D-03 0.734D-03 0.118D-02 Coeff-Com: -0.715D-02-0.237D-02 0.337D-01-0.409D-01-0.557D+00 0.157D+01 Coeff: -0.307D-04-0.292D-06 0.383D-03 0.202D-03 0.734D-03 0.118D-02 Coeff: -0.715D-02-0.237D-02 0.337D-01-0.409D-01-0.557D+00 0.157D+01 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=3.10D-07 MaxDP=5.04D-06 DE=-2.15D-10 OVMax= 1.04D-05 Cycle 13 Pass 1 IDiag 1: E= -258.097576306550 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 5.71D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -258.097576306550 IErMin=13 ErrMin= 5.71D-08 ErrMax= 5.71D-08 EMaxC= 1.00D+00 BMatC= 6.03D-13 BMatP= 1.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-05 0.552D-07-0.316D-04-0.821D-05-0.412D-04-0.159D-03 Coeff-Com: 0.631D-03 0.746D-04-0.318D-02 0.945D-02 0.557D-01-0.297D+00 Coeff-Com: 0.123D+01 Coeff: 0.227D-05 0.552D-07-0.316D-04-0.821D-05-0.412D-04-0.159D-03 Coeff: 0.631D-03 0.746D-04-0.318D-02 0.945D-02 0.557D-01-0.297D+00 Coeff: 0.123D+01 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=5.10D-08 MaxDP=9.56D-07 DE=-3.13D-11 OVMax= 1.61D-06 Cycle 14 Pass 1 IDiag 1: E= -258.097576306551 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.08D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -258.097576306551 IErMin=14 ErrMin= 2.08D-08 ErrMax= 2.08D-08 EMaxC= 1.00D+00 BMatC= 3.47D-14 BMatP= 6.03D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.715D-06-0.342D-07 0.108D-04-0.500D-06 0.152D-04 0.752D-04 Coeff-Com: -0.239D-03-0.327D-04 0.131D-02-0.498D-02-0.177D-01 0.135D+00 Coeff-Com: -0.662D+00 0.155D+01 Coeff: -0.715D-06-0.342D-07 0.108D-04-0.500D-06 0.152D-04 0.752D-04 Coeff: -0.239D-03-0.327D-04 0.131D-02-0.498D-02-0.177D-01 0.135D+00 Coeff: -0.662D+00 0.155D+01 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.51D-08 MaxDP=3.57D-07 DE=-6.82D-13 OVMax= 6.04D-07 Cycle 15 Pass 1 IDiag 1: E= -258.097576306551 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.62D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -258.097576306551 IErMin=15 ErrMin= 9.62D-09 ErrMax= 9.62D-09 EMaxC= 1.00D+00 BMatC= 8.22D-15 BMatP= 3.47D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.239D-06 0.427D-08 0.289D-05 0.317D-05 0.266D-05-0.878D-06 Coeff-Com: -0.474D-04 0.124D-04 0.183D-03-0.138D-03-0.646D-02 0.114D-01 Coeff-Com: -0.214D-02-0.591D+00 0.159D+01 Coeff: -0.239D-06 0.427D-08 0.289D-05 0.317D-05 0.266D-05-0.878D-06 Coeff: -0.474D-04 0.124D-04 0.183D-03-0.138D-03-0.646D-02 0.114D-01 Coeff: -0.214D-02-0.591D+00 0.159D+01 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=8.98D-09 MaxDP=2.22D-07 DE= 0.00D+00 OVMax= 3.70D-07 SCF Done: E(UB+HF-LYP) = -258.097576307 A.U. after 15 cycles Convg = 0.8979D-08 -V/T = 2.5557 S**2 = 0.7552 KE= 1.659016549496D+02 PE=-7.041719416087D+02 EE= 2.076329161407D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7552, after 0.7500 Leave Link 502 at Mon Jun 2 10:19:36 2008, MaxMem= 1468006400 cpu: 6.8 (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= 1114. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:19:37 2008, MaxMem= 1468006400 cpu: 1.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 10:19:37 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Mon Jun 2 10:19:39 2008, MaxMem= 1468006400 cpu: 3.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.83128144D-02 1.52665660D-13 1.80933351D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000718982 0.000000000 0.004629417 2 6 0.001754034 0.000000000 -0.010763598 3 8 -0.001035052 0.000000000 0.006134181 ------------------------------------------------------------------- Cartesian Forces: Max 0.010763598 RMS 0.004466911 Leave Link 716 at Mon Jun 2 10:19:39 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006393062 RMS 0.005493891 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= 1.51D+00 RLast= 1.97D-01 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 A1 R1 0.18427 R2 -0.03258 1.28941 A1 -0.08449 0.01710 0.09914 Eigenvalues --- 0.04710 0.23504 1.29070 RFO step: Lambda=-2.10517971D-04. Quartic linear search produced a step of 0.39606. Iteration 1 RMS(Cart)= 0.05707224 RMS(Int)= 0.00230529 Iteration 2 RMS(Cart)= 0.00213054 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27818 -0.00443 0.04105 -0.02424 0.01681 4.29500 R2 2.15963 0.00548 0.00539 -0.00179 0.00360 2.16323 A1 2.99533 0.00639 0.06616 0.01748 0.08364 3.07897 Item Value Threshold Converged? Maximum Force 0.006393 0.000450 NO RMS Force 0.005494 0.000300 NO Maximum Displacement 0.075563 0.001800 NO RMS Displacement 0.057012 0.001200 NO Predicted change in Energy=-2.144539D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:19:40 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 -0.151165 0.000000 -0.243638 2 6 0 0.304633 0.000000 1.983003 3 8 0 0.603940 0.000000 3.087913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.272814 0.000000 3 O 3.416053 1.144732 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(2+,2) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 24921.9173334 2.5410579 2.5407988 Leave Link 202 at Mon Jun 2 10:19:40 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 15 beta electrons nuclear repulsion energy 72.2777140936 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:19:40 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= 1111. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:19:41 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 10:19:41 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= 0.7552 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 1615.29672330239 Leave Link 401 at Mon Jun 2 10:19:42 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= -258.094877221563 DIIS: error= 6.26D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.094877221563 IErMin= 1 ErrMin= 6.26D-03 ErrMax= 6.26D-03 EMaxC= 1.00D-01 BMatC= 5.39D-03 BMatP= 5.39D-03 IDIUse=3 WtCom= 9.37D-01 WtEn= 6.26D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.346 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 GapD= 0.136 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.76D-03 MaxDP=2.64D-02 OVMax= 2.47D-02 Cycle 2 Pass 1 IDiag 1: E= -258.097814911487 Delta-E= -0.002937689924 Rises=F Damp=F DIIS: error= 1.10D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.097814911487 IErMin= 2 ErrMin= 1.10D-03 ErrMax= 1.10D-03 EMaxC= 1.00D-01 BMatC= 8.27D-05 BMatP= 5.39D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02 Coeff-Com: -0.843D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.834D-01 0.108D+01 Gap= 0.347 Goal= None Shift= 0.000 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=2.89D-04 MaxDP=5.62D-03 DE=-2.94D-03 OVMax= 7.33D-03 Cycle 3 Pass 1 IDiag 1: E= -258.097860099928 Delta-E= -0.000045188442 Rises=F Damp=F DIIS: error= 5.02D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -258.097860099928 IErMin= 3 ErrMin= 5.02D-04 ErrMax= 5.02D-04 EMaxC= 1.00D-01 BMatC= 6.59D-05 BMatP= 8.27D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.02D-03 Coeff-Com: -0.510D-01 0.597D+00 0.454D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.507D-01 0.594D+00 0.457D+00 Gap= 0.346 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.44D-04 MaxDP=4.09D-03 DE=-4.52D-05 OVMax= 5.09D-03 Cycle 4 Pass 1 IDiag 1: E= -258.097873433481 Delta-E= -0.000013333552 Rises=F Damp=F DIIS: error= 4.71D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.097873433481 IErMin= 4 ErrMin= 4.71D-04 ErrMax= 4.71D-04 EMaxC= 1.00D-01 BMatC= 3.43D-05 BMatP= 6.59D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.71D-03 Coeff-Com: -0.809D-02 0.722D-01 0.402D+00 0.534D+00 Coeff-En: 0.000D+00 0.000D+00 0.268D+00 0.732D+00 Coeff: -0.806D-02 0.719D-01 0.402D+00 0.534D+00 Gap= 0.346 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=9.55D-05 MaxDP=1.71D-03 DE=-1.33D-05 OVMax= 2.80D-03 Cycle 5 Pass 1 IDiag 1: E= -258.097883216312 Delta-E= -0.000009782832 Rises=F Damp=F DIIS: error= 1.93D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.097883216312 IErMin= 5 ErrMin= 1.93D-04 ErrMax= 1.93D-04 EMaxC= 1.00D-01 BMatC= 8.01D-06 BMatP= 3.43D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.93D-03 Coeff-Com: 0.902D-03-0.287D-01 0.236D+00 0.405D+00 0.387D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.900D-03-0.286D-01 0.235D+00 0.404D+00 0.388D+00 Gap= 0.346 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=5.25D-05 MaxDP=1.19D-03 DE=-9.78D-06 OVMax= 1.53D-03 Cycle 6 Pass 1 IDiag 1: E= -258.097886972671 Delta-E= -0.000003756359 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.097886972671 IErMin= 6 ErrMin= 1.15D-04 ErrMax= 1.15D-04 EMaxC= 1.00D-01 BMatC= 6.96D-07 BMatP= 8.01D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: 0.517D-02-0.557D-01-0.155D+00-0.169D+00 0.772D-01 0.130D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.517D-02-0.556D-01-0.155D+00-0.168D+00 0.771D-01 0.130D+01 Gap= 0.346 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=2.33D-03 DE=-3.76D-06 OVMax= 3.45D-03 Cycle 7 Pass 1 IDiag 1: E= -258.097890289470 Delta-E= -0.000003316799 Rises=F Damp=F DIIS: error= 5.35D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.097890289470 IErMin= 7 ErrMin= 5.35D-05 ErrMax= 5.35D-05 EMaxC= 1.00D-01 BMatC= 1.35D-07 BMatP= 6.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D-03 0.653D-02-0.743D-01-0.121D+00-0.621D-01-0.863D-02 Coeff-Com: 0.126D+01 Coeff: -0.212D-03 0.653D-02-0.743D-01-0.121D+00-0.621D-01-0.863D-02 Coeff: 0.126D+01 Gap= 0.346 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=6.57D-05 MaxDP=1.47D-03 DE=-3.32D-06 OVMax= 2.16D-03 Cycle 8 Pass 1 IDiag 1: E= -258.097891145195 Delta-E= -0.000000855726 Rises=F Damp=F DIIS: error= 1.46D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.097891145195 IErMin= 8 ErrMin= 1.46D-05 ErrMax= 1.46D-05 EMaxC= 1.00D-01 BMatC= 1.68D-08 BMatP= 1.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-02 0.143D-01 0.343D-01 0.355D-01-0.312D-01-0.284D+00 Coeff-Com: 0.455D-01 0.119D+01 Coeff: -0.125D-02 0.143D-01 0.343D-01 0.355D-01-0.312D-01-0.284D+00 Coeff: 0.455D-01 0.119D+01 Gap= 0.346 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.39D-05 MaxDP=5.50D-04 DE=-8.56D-07 OVMax= 8.08D-04 Cycle 9 Pass 1 IDiag 1: E= -258.097891224723 Delta-E= -0.000000079528 Rises=F Damp=F DIIS: error= 2.23D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.097891224723 IErMin= 9 ErrMin= 2.23D-06 ErrMax= 2.23D-06 EMaxC= 1.00D-01 BMatC= 4.18D-10 BMatP= 1.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.517D-04-0.769D-03 0.353D-02 0.535D-02 0.468D-02 0.129D-01 Coeff-Com: -0.761D-01-0.488D-01 0.110D+01 Coeff: 0.517D-04-0.769D-03 0.353D-02 0.535D-02 0.468D-02 0.129D-01 Coeff: -0.761D-01-0.488D-01 0.110D+01 Gap= 0.346 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.12D-06 MaxDP=4.46D-05 DE=-7.95D-08 OVMax= 8.93D-05 Cycle 10 Pass 1 IDiag 1: E= -258.097891225800 Delta-E= -0.000000001077 Rises=F Damp=F DIIS: error= 8.49D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -258.097891225800 IErMin=10 ErrMin= 8.49D-07 ErrMax= 8.49D-07 EMaxC= 1.00D-01 BMatC= 4.17D-11 BMatP= 4.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.834D-04-0.992D-03-0.248D-02-0.278D-02 0.871D-03 0.208D-01 Coeff-Com: -0.411D-03-0.749D-01-0.181D-01 0.108D+01 Coeff: 0.834D-04-0.992D-03-0.248D-02-0.278D-02 0.871D-03 0.208D-01 Coeff: -0.411D-03-0.749D-01-0.181D-01 0.108D+01 Gap= 0.346 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=3.48D-07 MaxDP=6.70D-06 DE=-1.08D-09 OVMax= 1.17D-05 Cycle 11 Pass 1 IDiag 1: E= -258.097891225873 Delta-E= -0.000000000073 Rises=F Damp=F DIIS: error= 1.75D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -258.097891225873 IErMin=11 ErrMin= 1.75D-07 ErrMax= 1.75D-07 EMaxC= 1.00D-01 BMatC= 3.85D-12 BMatP= 4.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.438D-04 0.540D-03 0.991D-03 0.987D-03-0.678D-03-0.104D-01 Coeff-Com: 0.367D-02 0.379D-01-0.444D-01-0.625D+00 0.164D+01 Coeff: -0.438D-04 0.540D-03 0.991D-03 0.987D-03-0.678D-03-0.104D-01 Coeff: 0.367D-02 0.379D-01-0.444D-01-0.625D+00 0.164D+01 Gap= 0.346 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.87D-07 MaxDP=3.05D-06 DE=-7.26D-11 OVMax= 7.20D-06 Cycle 12 Pass 1 IDiag 1: E= -258.097891225883 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 2.66D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -258.097891225883 IErMin=12 ErrMin= 2.66D-08 ErrMax= 2.66D-08 EMaxC= 1.00D-01 BMatC= 7.69D-14 BMatP= 3.85D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.398D-05-0.518D-04-0.904D-04-0.107D-03 0.604D-04 0.109D-02 Coeff-Com: -0.539D-03-0.410D-02 0.877D-02 0.781D-01-0.293D+00 0.121D+01 Coeff: 0.398D-05-0.518D-04-0.904D-04-0.107D-03 0.604D-04 0.109D-02 Coeff: -0.539D-03-0.410D-02 0.877D-02 0.781D-01-0.293D+00 0.121D+01 Gap= 0.346 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.95D-08 MaxDP=2.93D-07 DE=-1.04D-11 OVMax= 6.10D-07 Cycle 13 Pass 1 IDiag 1: E= -258.097891225883 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.33D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -258.097891225883 IErMin=13 ErrMin= 1.33D-08 ErrMax= 1.33D-08 EMaxC= 1.00D-01 BMatC= 1.32D-14 BMatP= 7.69D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D-05 0.308D-04 0.526D-04 0.804D-04-0.340D-04-0.722D-03 Coeff-Com: 0.390D-03 0.277D-02-0.739D-02-0.498D-01 0.222D+00-0.111D+01 Coeff-Com: 0.195D+01 Coeff: -0.229D-05 0.308D-04 0.526D-04 0.804D-04-0.340D-04-0.722D-03 Coeff: 0.390D-03 0.277D-02-0.739D-02-0.498D-01 0.222D+00-0.111D+01 Coeff: 0.195D+01 Gap= 0.346 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=8.78D-09 MaxDP=1.28D-07 DE= 5.68D-14 OVMax= 2.12D-07 SCF Done: E(UB+HF-LYP) = -258.097891226 A.U. after 13 cycles Convg = 0.8783D-08 -V/T = 2.5558 S**2 = 0.7552 KE= 1.658933795548D+02 PE=-7.036697813368D+02 EE= 2.074007964625D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7552, after 0.7500 Leave Link 502 at Mon Jun 2 10:19:44 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= 1111. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:19:45 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 10:19:45 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Mon Jun 2 10:19:47 2008, MaxMem= 1468006400 cpu: 3.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 3.57883301D-03-2.67666345D-14 1.79264495D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000325443 0.000000000 0.005078649 2 6 0.000597738 0.000000000 -0.006420500 3 8 -0.000923181 0.000000000 0.001341850 ------------------------------------------------------------------- Cartesian Forces: Max 0.006420500 RMS 0.002791486 Leave Link 716 at Mon Jun 2 10:19:47 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005040076 RMS 0.003377771 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 Trust test= 1.47D+00 RLast= 8.54D-02 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 A1 R1 0.17496 R2 0.03024 1.29761 A1 -0.02916 -0.00900 0.04947 Eigenvalues --- 0.04302 0.18052 1.29850 RFO step: Lambda=-1.62817558D-04. Quartic linear search produced a step of 0.47059. Iteration 1 RMS(Cart)= 0.03091184 RMS(Int)= 0.00065946 Iteration 2 RMS(Cart)= 0.00061218 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 4.29500 -0.00504 0.00791 -0.02952 -0.02161 4.27339 R2 2.16323 0.00105 0.00170 -0.00007 0.00162 2.16485 A1 3.07897 0.00278 0.03936 0.00509 0.04444 3.12341 Item Value Threshold Converged? Maximum Force 0.005040 0.000450 NO RMS Force 0.003378 0.000300 NO Maximum Displacement 0.038373 0.001800 NO RMS Displacement 0.030994 0.001200 NO Predicted change in Energy=-1.163797D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:19:47 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 -0.156849 0.000000 -0.235436 2 6 0 0.324939 0.000000 1.974023 3 8 0 0.589318 0.000000 3.088691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.261378 0.000000 3 O 3.406844 1.145591 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(2+,2) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 295974.8126735 2.5573652 2.5573431 Leave Link 202 at Mon Jun 2 10:19:48 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 15 beta electrons nuclear repulsion energy 72.4589447987 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:19:48 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1112. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:19:49 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 10:19:49 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7551 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 1615.15001190163 Leave Link 401 at Mon Jun 2 10:19:49 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= -258.097218558074 DIIS: error= 3.37D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.097218558074 IErMin= 1 ErrMin= 3.37D-03 ErrMax= 3.37D-03 EMaxC= 1.00D-01 BMatC= 1.53D-03 BMatP= 1.53D-03 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.37D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 GapD= 0.136 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=9.46D-04 MaxDP=1.46D-02 OVMax= 1.31D-02 Cycle 2 Pass 1 IDiag 1: E= -258.098044493694 Delta-E= -0.000825935620 Rises=F Damp=F DIIS: error= 6.20D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.098044493694 IErMin= 2 ErrMin= 6.20D-04 ErrMax= 6.20D-04 EMaxC= 1.00D-01 BMatC= 7.20D-05 BMatP= 1.53D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.20D-03 Coeff-Com: -0.331D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.329D-01 0.103D+01 Gap= 0.347 Goal= None Shift= 0.000 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=2.67D-04 MaxDP=5.00D-03 DE=-8.26D-04 OVMax= 4.39D-03 Cycle 3 Pass 1 IDiag 1: E= -258.097963974895 Delta-E= 0.000080518800 Rises=F Damp=F DIIS: error= 2.03D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -258.098044493694 IErMin= 2 ErrMin= 6.20D-04 ErrMax= 2.03D-03 EMaxC= 1.00D-01 BMatC= 5.34D-04 BMatP= 7.20D-05 IDIUse=3 WtCom= 1.82D-01 WtEn= 8.18D-01 Coeff-Com: -0.682D-01 0.803D+00 0.265D+00 Coeff-En: 0.000D+00 0.797D+00 0.203D+00 Coeff: -0.124D-01 0.798D+00 0.215D+00 Gap= 0.347 Goal= None Shift= 0.000 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.57D-04 MaxDP=2.46D-03 DE= 8.05D-05 OVMax= 2.96D-03 Cycle 4 Pass 1 IDiag 1: E= -258.098070542811 Delta-E= -0.000106567917 Rises=F Damp=F DIIS: error= 1.68D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.098070542811 IErMin= 4 ErrMin= 1.68D-04 ErrMax= 1.68D-04 EMaxC= 1.00D-01 BMatC= 6.35D-06 BMatP= 7.20D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.68D-03 Coeff-Com: -0.222D-01 0.199D+00-0.936D-02 0.833D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.221D-01 0.199D+00-0.934D-02 0.833D+00 Gap= 0.347 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=6.95D-05 MaxDP=1.52D-03 DE=-1.07D-04 OVMax= 1.77D-03 Cycle 5 Pass 1 IDiag 1: E= -258.098073138729 Delta-E= -0.000002595918 Rises=F Damp=F DIIS: error= 1.41D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.098073138729 IErMin= 5 ErrMin= 1.41D-04 ErrMax= 1.41D-04 EMaxC= 1.00D-01 BMatC= 3.22D-06 BMatP= 6.35D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 Coeff-Com: 0.182D-02-0.691D-01-0.784D-01 0.639D+00 0.507D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.181D-02-0.690D-01-0.782D-01 0.638D+00 0.508D+00 Gap= 0.347 Goal= None Shift= 0.000 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=4.11D-05 MaxDP=1.33D-03 DE=-2.60D-06 OVMax= 1.13D-03 Cycle 6 Pass 1 IDiag 1: E= -258.098074949590 Delta-E= -0.000001810860 Rises=F Damp=F DIIS: error= 6.49D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.098074949590 IErMin= 6 ErrMin= 6.49D-05 ErrMax= 6.49D-05 EMaxC= 1.00D-01 BMatC= 1.45D-07 BMatP= 3.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.465D-02-0.276D-01 0.285D-01-0.408D+00-0.245D+00 0.165D+01 Coeff: 0.465D-02-0.276D-01 0.285D-01-0.408D+00-0.245D+00 0.165D+01 Gap= 0.347 Goal= None Shift= 0.000 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=6.23D-05 MaxDP=1.34D-03 DE=-1.81D-06 OVMax= 2.08D-03 Cycle 7 Pass 1 IDiag 1: E= -258.098075947794 Delta-E= -0.000000998204 Rises=F Damp=F DIIS: error= 2.53D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.098075947794 IErMin= 7 ErrMin= 2.53D-05 ErrMax= 2.53D-05 EMaxC= 1.00D-01 BMatC= 2.53D-08 BMatP= 1.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-02 0.229D-01 0.930D-02-0.418D-01-0.336D-01-0.421D+00 Coeff-Com: 0.147D+01 Coeff: -0.166D-02 0.229D-01 0.930D-02-0.418D-01-0.336D-01-0.421D+00 Coeff: 0.147D+01 Gap= 0.347 Goal= None Shift= 0.000 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=3.25D-05 MaxDP=7.03D-04 DE=-9.98D-07 OVMax= 1.08D-03 Cycle 8 Pass 1 IDiag 1: E= -258.098076126492 Delta-E= -0.000000178698 Rises=F Damp=F DIIS: error= 4.78D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.098076126492 IErMin= 8 ErrMin= 4.78D-06 ErrMax= 4.78D-06 EMaxC= 1.00D-01 BMatC= 2.95D-09 BMatP= 2.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-02 0.907D-02-0.174D-02 0.555D-01 0.364D-01-0.329D+00 Coeff-Com: 0.241D+00 0.990D+00 Coeff: -0.104D-02 0.907D-02-0.174D-02 0.555D-01 0.364D-01-0.329D+00 Coeff: 0.241D+00 0.990D+00 Gap= 0.347 Goal= None Shift= 0.000 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=7.41D-06 MaxDP=1.60D-04 DE=-1.79D-07 OVMax= 2.62D-04 Cycle 9 Pass 1 IDiag 1: E= -258.098076135152 Delta-E= -0.000000008661 Rises=F Damp=F DIIS: error= 9.83D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.098076135152 IErMin= 9 ErrMin= 9.83D-07 ErrMax= 9.83D-07 EMaxC= 1.00D-01 BMatC= 2.74D-10 BMatP= 2.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.621D-04-0.119D-02-0.109D-02 0.669D-02 0.106D-01 0.911D-02 Coeff-Com: -0.112D+00 0.861D-01 0.100D+01 Coeff: 0.621D-04-0.119D-02-0.109D-02 0.669D-02 0.106D-01 0.911D-02 Coeff: -0.112D+00 0.861D-01 0.100D+01 Gap= 0.347 Goal= None Shift= 0.000 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=9.31D-07 MaxDP=1.91D-05 DE=-8.66D-09 OVMax= 3.94D-05 Cycle 10 Pass 1 IDiag 1: E= -258.098076135431 Delta-E= -0.000000000279 Rises=F Damp=F DIIS: error= 4.31D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -258.098076135431 IErMin=10 ErrMin= 4.31D-07 ErrMax= 4.31D-07 EMaxC= 1.00D-01 BMatC= 1.05D-11 BMatP= 2.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.813D-04-0.736D-03 0.132D-03-0.456D-02-0.211D-02 0.257D-01 Coeff-Com: -0.212D-01-0.619D-01 0.130D-01 0.105D+01 Coeff: 0.813D-04-0.736D-03 0.132D-03-0.456D-02-0.211D-02 0.257D-01 Coeff: -0.212D-01-0.619D-01 0.130D-01 0.105D+01 Gap= 0.347 Goal= None Shift= 0.000 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.73D-07 MaxDP=3.27D-06 DE=-2.79D-10 OVMax= 5.79D-06 Cycle 11 Pass 1 IDiag 1: E= -258.098076135450 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 9.14D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -258.098076135450 IErMin=11 ErrMin= 9.14D-08 ErrMax= 9.14D-08 EMaxC= 1.00D-01 BMatC= 1.09D-12 BMatP= 1.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.440D-04 0.449D-03 0.695D-05 0.180D-02 0.471D-03-0.128D-01 Coeff-Com: 0.151D-01 0.277D-01-0.589D-01-0.614D+00 0.164D+01 Coeff: -0.440D-04 0.449D-03 0.695D-05 0.180D-02 0.471D-03-0.128D-01 Coeff: 0.151D-01 0.277D-01-0.589D-01-0.614D+00 0.164D+01 Gap= 0.347 Goal= None Shift= 0.000 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=9.64D-08 MaxDP=1.56D-06 DE=-1.83D-11 OVMax= 3.75D-06 Cycle 12 Pass 1 IDiag 1: E= -258.098076135453 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.79D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -258.098076135453 IErMin=12 ErrMin= 1.79D-08 ErrMax= 1.79D-08 EMaxC= 1.00D-01 BMatC= 3.43D-14 BMatP= 1.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.518D-05-0.556D-04-0.364D-06-0.215D-03-0.606D-04 0.166D-02 Coeff-Com: -0.230D-02-0.344D-02 0.130D-01 0.918D-01-0.349D+00 0.125D+01 Coeff: 0.518D-05-0.556D-04-0.364D-06-0.215D-03-0.606D-04 0.166D-02 Coeff: -0.230D-02-0.344D-02 0.130D-01 0.918D-01-0.349D+00 0.125D+01 Gap= 0.347 Goal= None Shift= 0.000 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=1.79D-07 DE=-2.84D-12 OVMax= 3.83D-07 Cycle 13 Pass 1 IDiag 1: E= -258.098076135453 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.57D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -258.098076135453 IErMin=13 ErrMin= 8.57D-09 ErrMax= 8.57D-09 EMaxC= 1.00D-01 BMatC= 6.27D-15 BMatP= 3.43D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.320D-05 0.348D-04-0.299D-05 0.157D-03 0.316D-04-0.118D-02 Coeff-Com: 0.181D-02 0.219D-02-0.115D-01-0.634D-01 0.293D+00-0.137D+01 Coeff-Com: 0.215D+01 Coeff: -0.320D-05 0.348D-04-0.299D-05 0.157D-03 0.316D-04-0.118D-02 Coeff: 0.181D-02 0.219D-02-0.115D-01-0.634D-01 0.293D+00-0.137D+01 Coeff: 0.215D+01 Gap= 0.347 Goal= None Shift= 0.000 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=6.17D-09 MaxDP=1.03D-07 DE=-1.14D-13 OVMax= 1.57D-07 SCF Done: E(UB+HF-LYP) = -258.098076135 A.U. after 13 cycles Convg = 0.6167D-08 -V/T = 2.5559 S**2 = 0.7550 KE= 1.658877539737D+02 PE=-7.040010266927D+02 EE= 2.075562517848D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Leave Link 502 at Mon Jun 2 10:19:51 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= 1112. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:19:52 2008, MaxMem= 1468006400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 10:19:53 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Mon Jun 2 10:19:54 2008, MaxMem= 1468006400 cpu: 3.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-5.94052880D-04-1.08749753D-13 1.79983055D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000699752 0.000000000 0.004448039 2 6 -0.000067175 0.000000000 -0.003368857 3 8 -0.000632578 0.000000000 -0.001079182 ------------------------------------------------------------------- Cartesian Forces: Max 0.004448039 RMS 0.001920451 Leave Link 716 at Mon Jun 2 10:19:55 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004494795 RMS 0.002734164 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= 1.59D+00 RLast= 4.94D-02 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 A1 R1 0.08545 R2 0.05086 1.34608 A1 0.02742 0.02613 0.05486 Eigenvalues --- 0.03875 0.09894 1.34870 RFO step: Lambda=-1.69334449D-04. Quartic linear search produced a step of 1.27132. Iteration 1 RMS(Cart)= 0.03843224 RMS(Int)= 0.02997138 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.02997138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27339 -0.00449 -0.02747 -0.03958 -0.05833 4.21506 R2 2.16485 -0.00120 0.00207 -0.00133 0.00155 2.16641 A1 3.12341 0.00089 0.05650 -0.00988 -0.00455 3.11886 Item Value Threshold Converged? Maximum Force 0.004495 0.000450 NO RMS Force 0.002734 0.000300 NO Maximum Displacement 0.040280 0.001800 NO RMS Displacement 0.038432 0.001200 NO Predicted change in Energy=-1.062456D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:19:55 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 -0.159000 0.000000 -0.214121 2 6 0 0.342145 0.000000 1.959365 3 8 0 0.574263 0.000000 3.082034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.230513 0.000000 3 O 3.376731 1.146413 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(2+,2) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 190573.3755931 2.6089331 2.6088974 Leave Link 202 at Mon Jun 2 10:19:55 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 15 beta electrons nuclear repulsion energy 73.0227473079 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:19:56 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1116. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:19:56 2008, MaxMem= 1468006400 cpu: 0.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 10:19:56 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7550 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= 1614.72097704853 Leave Link 401 at Mon Jun 2 10:19:57 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= -258.097509452506 DIIS: error= 3.06D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.097509452506 IErMin= 1 ErrMin= 3.06D-03 ErrMax= 3.06D-03 EMaxC= 1.00D-01 BMatC= 1.38D-03 BMatP= 1.38D-03 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.06D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.138 Goal= None Shift= 0.000 GapD= 0.138 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=9.38D-04 MaxDP=1.37D-02 OVMax= 1.26D-02 Cycle 2 Pass 1 IDiag 1: E= -258.098202551999 Delta-E= -0.000693099493 Rises=F Damp=F DIIS: error= 1.38D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.098202551999 IErMin= 2 ErrMin= 1.38D-03 ErrMax= 1.38D-03 EMaxC= 1.00D-01 BMatC= 2.87D-04 BMatP= 1.38D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.38D-02 Coeff-Com: 0.158D+00 0.842D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.156D+00 0.844D+00 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=4.54D-04 MaxDP=8.36D-03 DE=-6.93D-04 OVMax= 8.70D-03 Cycle 3 Pass 1 IDiag 1: E= -258.097957263279 Delta-E= 0.000245288720 Rises=F Damp=F DIIS: error= 3.44D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -258.098202551999 IErMin= 2 ErrMin= 1.38D-03 ErrMax= 3.44D-03 EMaxC= 1.00D-01 BMatC= 1.55D-03 BMatP= 2.87D-04 IDIUse=3 WtCom= 1.46D-01 WtEn= 8.54D-01 Coeff-Com: -0.616D-01 0.744D+00 0.318D+00 Coeff-En: 0.000D+00 0.757D+00 0.243D+00 Coeff: -0.897D-02 0.755D+00 0.254D+00 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=2.49D-04 MaxDP=3.92D-03 DE= 2.45D-04 OVMax= 4.63D-03 Cycle 4 Pass 1 IDiag 1: E= -258.098262944362 Delta-E= -0.000305681082 Rises=F Damp=F DIIS: error= 4.95D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.098262944362 IErMin= 4 ErrMin= 4.95D-04 ErrMax= 4.95D-04 EMaxC= 1.00D-01 BMatC= 5.08D-05 BMatP= 2.87D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.95D-03 Coeff-Com: -0.400D-01 0.420D+00 0.948D-01 0.525D+00 Coeff-En: 0.000D+00 0.147D+00 0.000D+00 0.853D+00 Coeff: -0.398D-01 0.419D+00 0.943D-01 0.526D+00 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=9.73D-05 MaxDP=2.04D-03 DE=-3.06D-04 OVMax= 3.33D-03 Cycle 5 Pass 1 IDiag 1: E= -258.098277049485 Delta-E= -0.000014105123 Rises=F Damp=F DIIS: error= 1.16D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.098277049485 IErMin= 5 ErrMin= 1.16D-04 ErrMax= 1.16D-04 EMaxC= 1.00D-01 BMatC= 2.04D-06 BMatP= 5.08D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 Coeff-Com: -0.102D-02-0.168D-01-0.496D-01 0.279D+00 0.788D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.102D-02-0.168D-01-0.496D-01 0.279D+00 0.788D+00 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=4.70D-05 MaxDP=1.20D-03 DE=-1.41D-05 OVMax= 1.50D-03 Cycle 6 Pass 1 IDiag 1: E= -258.098278758016 Delta-E= -0.000001708531 Rises=F Damp=F DIIS: error= 6.31D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.098278758016 IErMin= 6 ErrMin= 6.31D-05 ErrMax= 6.31D-05 EMaxC= 1.00D-01 BMatC= 1.81D-07 BMatP= 2.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.568D-02-0.591D-01-0.133D-01-0.519D-01-0.115D+00 0.123D+01 Coeff: 0.568D-02-0.591D-01-0.133D-01-0.519D-01-0.115D+00 0.123D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=4.49D-05 MaxDP=9.26D-04 DE=-1.71D-06 OVMax= 1.48D-03 Cycle 7 Pass 1 IDiag 1: E= -258.098279533427 Delta-E= -0.000000775411 Rises=F Damp=F DIIS: error= 3.36D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.098279533427 IErMin= 7 ErrMin= 3.36D-05 ErrMax= 3.36D-05 EMaxC= 1.00D-01 BMatC= 4.65D-08 BMatP= 1.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-03 0.482D-02 0.141D-01-0.907D-01-0.245D+00-0.264D-01 Coeff-Com: 0.134D+01 Coeff: 0.120D-03 0.482D-02 0.141D-01-0.907D-01-0.245D+00-0.264D-01 Coeff: 0.134D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=3.74D-05 MaxDP=7.73D-04 DE=-7.75D-07 OVMax= 1.25D-03 Cycle 8 Pass 1 IDiag 1: E= -258.098279819214 Delta-E= -0.000000285787 Rises=F Damp=F DIIS: error= 9.12D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.098279819214 IErMin= 8 ErrMin= 9.12D-06 ErrMax= 9.12D-06 EMaxC= 1.00D-01 BMatC= 5.96D-09 BMatP= 4.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-02 0.128D-01 0.262D-02 0.165D-01 0.772D-01-0.254D+00 Coeff-Com: -0.212D+00 0.136D+01 Coeff: -0.121D-02 0.128D-01 0.262D-02 0.165D-01 0.772D-01-0.254D+00 Coeff: -0.212D+00 0.136D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=2.91D-04 DE=-2.86D-07 OVMax= 4.67D-04 Cycle 9 Pass 1 IDiag 1: E= -258.098279844933 Delta-E= -0.000000025719 Rises=F Damp=F DIIS: error= 1.31D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.098279844933 IErMin= 9 ErrMin= 1.31D-06 ErrMax= 1.31D-06 EMaxC= 1.00D-01 BMatC= 3.71D-10 BMatP= 5.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.523D-04-0.767D-03-0.481D-03 0.912D-03 0.140D-01 0.155D-01 Coeff-Com: -0.642D-01-0.716D-01 0.111D+01 Coeff: 0.523D-04-0.767D-03-0.481D-03 0.912D-03 0.140D-01 0.155D-01 Coeff: -0.642D-01-0.716D-01 0.111D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=2.22D-05 DE=-2.57D-08 OVMax= 4.31D-05 Cycle 10 Pass 1 IDiag 1: E= -258.098279845251 Delta-E= -0.000000000318 Rises=F Damp=F DIIS: error= 3.44D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -258.098279845251 IErMin=10 ErrMin= 3.44D-07 ErrMax= 3.44D-07 EMaxC= 1.00D-01 BMatC= 1.08D-11 BMatP= 3.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.665D-04-0.718D-03-0.103D-03-0.141D-02-0.372D-02 0.142D-01 Coeff-Com: 0.112D-01-0.692D-01 0.139D-01 0.104D+01 Coeff: 0.665D-04-0.718D-03-0.103D-03-0.141D-02-0.372D-02 0.142D-01 Coeff: 0.112D-01-0.692D-01 0.139D-01 0.104D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=1.30D-07 MaxDP=2.30D-06 DE=-3.18D-10 OVMax= 4.05D-06 Cycle 11 Pass 1 IDiag 1: E= -258.098279845263 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 7.29D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -258.098279845263 IErMin=11 ErrMin= 7.29D-08 ErrMax= 7.29D-08 EMaxC= 1.00D-01 BMatC= 7.60D-13 BMatP= 1.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.331D-04 0.375D-03 0.750D-04 0.578D-03 0.121D-02-0.705D-02 Coeff-Com: -0.286D-02 0.335D-01-0.418D-01-0.564D+00 0.158D+01 Coeff: -0.331D-04 0.375D-03 0.750D-04 0.578D-03 0.121D-02-0.705D-02 Coeff: -0.286D-02 0.335D-01-0.418D-01-0.564D+00 0.158D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=7.23D-08 MaxDP=1.11D-06 DE=-1.22D-11 OVMax= 2.75D-06 Cycle 12 Pass 1 IDiag 1: E= -258.098279845265 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.22D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -258.098279845265 IErMin=12 ErrMin= 2.22D-08 ErrMax= 2.22D-08 EMaxC= 1.00D-01 BMatC= 5.17D-14 BMatP= 7.60D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.461D-05-0.571D-04-0.122D-04-0.704D-04-0.134D-03 0.109D-02 Coeff-Com: 0.146D-03-0.552D-02 0.141D-01 0.948D-01-0.472D+00 0.137D+01 Coeff: 0.461D-05-0.571D-04-0.122D-04-0.704D-04-0.134D-03 0.109D-02 Coeff: 0.146D-03-0.552D-02 0.141D-01 0.948D-01-0.472D+00 0.137D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=1.62D-08 MaxDP=2.13D-07 DE=-1.82D-12 OVMax= 5.61D-07 Cycle 13 Pass 1 IDiag 1: E= -258.098279845265 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.21D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -258.098279845265 IErMin=13 ErrMin= 9.21D-09 ErrMax= 9.21D-09 EMaxC= 1.00D-01 BMatC= 7.70D-15 BMatP= 5.17D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.213D-05 0.285D-04 0.355D-05 0.427D-04 0.511D-04-0.604D-03 Coeff-Com: 0.247D-04 0.323D-02-0.112D-01-0.463D-01 0.334D+00-0.128D+01 Coeff-Com: 0.200D+01 Coeff: -0.213D-05 0.285D-04 0.355D-05 0.427D-04 0.511D-04-0.604D-03 Coeff: 0.247D-04 0.323D-02-0.112D-01-0.463D-01 0.334D+00-0.128D+01 Coeff: 0.200D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=6.65D-09 MaxDP=1.08D-07 DE= 5.68D-14 OVMax= 1.77D-07 SCF Done: E(UB+HF-LYP) = -258.098279845 A.U. after 13 cycles Convg = 0.6647D-08 -V/T = 2.5559 S**2 = 0.7548 KE= 1.658806022152D+02 PE=-7.050457356205D+02 EE= 2.080441062521D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Leave Link 502 at Mon Jun 2 10:19:59 2008, MaxMem= 1468006400 cpu: 6.1 (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= 1116. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:20:00 2008, MaxMem= 1468006400 cpu: 2.2 (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 10:20:00 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Mon Jun 2 10:20:02 2008, MaxMem= 1468006400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-6.98308287D-04-3.79791136D-13 1.82531663D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000750468 0.000000000 0.002433877 2 6 -0.000456060 0.000000000 0.001312258 3 8 -0.000294408 0.000000000 -0.003746135 ------------------------------------------------------------------- Cartesian Forces: Max 0.003746135 RMS 0.001582445 Leave Link 716 at Mon Jun 2 10:20:02 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003727788 RMS 0.002661383 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= 1.92D+00 RLast= 5.85D-02 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 A1 R1 0.03344 R2 -0.00879 1.46993 A1 -0.00218 0.05822 0.06059 Eigenvalues --- 0.03326 0.05832 1.47239 RFO step: Lambda=-5.05715716D-05. Quartic linear search produced a step of 0.71044. Iteration 1 RMS(Cart)= 0.02644586 RMS(Int)= 0.00012335 Iteration 2 RMS(Cart)= 0.00011925 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 4.21506 -0.00254 -0.04144 -0.00669 -0.04813 4.16693 R2 2.16641 -0.00373 0.00110 -0.00468 -0.00357 2.16283 A1 3.11886 0.00095 -0.00323 0.02174 0.01851 3.13738 Item Value Threshold Converged? Maximum Force 0.003728 0.000450 NO RMS Force 0.002661 0.000300 NO Maximum Displacement 0.031054 0.001800 NO RMS Displacement 0.026489 0.001200 NO Predicted change in Energy=-9.806068D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:20:03 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 -0.152153 0.000000 -0.197688 2 6 0 0.331591 0.000000 1.953638 3 8 0 0.577969 0.000000 3.071328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.205042 0.000000 3 O 3.349558 1.144522 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(2+,2) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ):5589316.3476468 2.6554689 2.6554676 Leave Link 202 at Mon Jun 2 10:20:03 2008, MaxMem= 1468006400 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 15 beta electrons nuclear repulsion energy 73.5649987962 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:20:03 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1118. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:20:04 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 10:20:04 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7547 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= 1614.34726636275 Leave Link 401 at Mon Jun 2 10:20:05 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= -258.098181511301 DIIS: error= 1.40D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.098181511301 IErMin= 1 ErrMin= 1.40D-03 ErrMax= 1.40D-03 EMaxC= 1.00D-01 BMatC= 3.58D-04 BMatP= 3.58D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.40D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.351 Goal= None Shift= 0.000 Gap= 0.140 Goal= None Shift= 0.000 GapD= 0.140 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=5.19D-04 MaxDP=6.45D-03 OVMax= 8.83D-03 Cycle 2 Pass 1 IDiag 1: E= -258.098335963402 Delta-E= -0.000154452101 Rises=F Damp=F DIIS: error= 8.61D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.098335963402 IErMin= 2 ErrMin= 8.61D-04 ErrMax= 8.61D-04 EMaxC= 1.00D-01 BMatC= 1.37D-04 BMatP= 3.58D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.61D-03 Coeff-Com: 0.295D+00 0.705D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.292D+00 0.708D+00 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.82D-04 MaxDP=5.22D-03 DE=-1.54D-04 OVMax= 6.09D-03 Cycle 3 Pass 1 IDiag 1: E= -258.098290863220 Delta-E= 0.000045100182 Rises=F Damp=F DIIS: error= 1.65D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -258.098335963402 IErMin= 2 ErrMin= 8.61D-04 ErrMax= 1.65D-03 EMaxC= 1.00D-01 BMatC= 3.81D-04 BMatP= 1.37D-04 IDIUse=3 WtCom= 1.97D-01 WtEn= 8.03D-01 Coeff-Com: -0.203D-01 0.640D+00 0.380D+00 Coeff-En: 0.000D+00 0.646D+00 0.354D+00 Coeff: -0.402D-02 0.645D+00 0.359D+00 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.53D-04 MaxDP=2.39D-03 DE= 4.51D-05 OVMax= 2.85D-03 Cycle 4 Pass 1 IDiag 1: E= -258.098368194692 Delta-E= -0.000077331472 Rises=F Damp=F DIIS: error= 3.02D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.098368194692 IErMin= 4 ErrMin= 3.02D-04 ErrMax= 3.02D-04 EMaxC= 1.00D-01 BMatC= 1.65D-05 BMatP= 1.37D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.02D-03 Coeff-Com: -0.330D-01 0.390D+00 0.236D+00 0.407D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.329D-01 0.389D+00 0.235D+00 0.409D+00 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=6.51D-05 MaxDP=2.08D-03 DE=-7.73D-05 OVMax= 2.59D-03 Cycle 5 Pass 1 IDiag 1: E= -258.098373187363 Delta-E= -0.000004992671 Rises=F Damp=F DIIS: error= 8.54D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.098373187363 IErMin= 5 ErrMin= 8.54D-05 ErrMax= 8.54D-05 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 1.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-01 0.848D-01 0.504D-01 0.219D+00 0.659D+00 Coeff: -0.133D-01 0.848D-01 0.504D-01 0.219D+00 0.659D+00 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.95D-05 MaxDP=4.23D-04 DE=-4.99D-06 OVMax= 5.57D-04 Cycle 6 Pass 1 IDiag 1: E= -258.098373643039 Delta-E= -0.000000455676 Rises=F Damp=F DIIS: error= 3.27D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.098373643039 IErMin= 6 ErrMin= 3.27D-05 ErrMax= 3.27D-05 EMaxC= 1.00D-01 BMatC= 7.47D-08 BMatP= 1.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.597D-02-0.621D-01-0.288D-01-0.372D-01-0.941D-01 0.122D+01 Coeff: 0.597D-02-0.621D-01-0.288D-01-0.372D-01-0.941D-01 0.122D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.18D-05 MaxDP=4.41D-04 DE=-4.56D-07 OVMax= 7.03D-04 Cycle 7 Pass 1 IDiag 1: E= -258.098373849814 Delta-E= -0.000000206775 Rises=F Damp=F DIIS: error= 1.79D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.098373849814 IErMin= 7 ErrMin= 1.79D-05 ErrMax= 1.79D-05 EMaxC= 1.00D-01 BMatC= 1.16D-08 BMatP= 7.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-03 0.735D-02 0.134D-02-0.271D-01-0.102D+00-0.529D+00 Coeff-Com: 0.165D+01 Coeff: -0.100D-03 0.735D-02 0.134D-02-0.271D-01-0.102D+00-0.529D+00 Coeff: 0.165D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.94D-05 MaxDP=4.11D-04 DE=-2.07D-07 OVMax= 6.47D-04 Cycle 8 Pass 1 IDiag 1: E= -258.098373928954 Delta-E= -0.000000079141 Rises=F Damp=F DIIS: error= 4.95D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.098373928954 IErMin= 8 ErrMin= 4.95D-06 ErrMax= 4.95D-06 EMaxC= 1.00D-01 BMatC= 1.82D-09 BMatP= 1.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-02 0.104D-01 0.448D-02 0.101D-01 0.612D-01-0.726D-01 Coeff-Com: -0.483D+00 0.147D+01 Coeff: -0.104D-02 0.104D-01 0.448D-02 0.101D-01 0.612D-01-0.726D-01 Coeff: -0.483D+00 0.147D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=7.00D-06 MaxDP=1.46D-04 DE=-7.91D-08 OVMax= 2.38D-04 Cycle 9 Pass 1 IDiag 1: E= -258.098373936115 Delta-E= -0.000000007160 Rises=F Damp=F DIIS: error= 8.01D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.098373936115 IErMin= 9 ErrMin= 8.01D-07 ErrMax= 8.01D-07 EMaxC= 1.00D-01 BMatC= 1.15D-10 BMatP= 1.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.791D-04-0.103D-02-0.613D-03-0.777D-03 0.454D-02 0.374D-01 Coeff-Com: -0.634D-01-0.101D+00 0.112D+01 Coeff: 0.791D-04-0.103D-02-0.613D-03-0.777D-03 0.454D-02 0.374D-01 Coeff: -0.634D-01-0.101D+00 0.112D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=5.85D-07 MaxDP=1.27D-05 DE=-7.16D-09 OVMax= 2.28D-05 Cycle 10 Pass 1 IDiag 1: E= -258.098373936204 Delta-E= -0.000000000089 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -258.098373936204 IErMin=10 ErrMin= 1.41D-07 ErrMax= 1.41D-07 EMaxC= 1.00D-01 BMatC= 3.34D-12 BMatP= 1.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.483D-04-0.488D-03-0.262D-03-0.762D-03-0.234D-02 0.435D-02 Coeff-Com: 0.201D-01-0.640D-01 0.300D-01 0.101D+01 Coeff: 0.483D-04-0.488D-03-0.262D-03-0.762D-03-0.234D-02 0.435D-02 Coeff: 0.201D-01-0.640D-01 0.300D-01 0.101D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=5.25D-08 MaxDP=7.78D-07 DE=-8.94D-11 OVMax= 1.66D-06 Cycle 11 Pass 1 IDiag 1: E= -258.098373936206 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.93D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -258.098373936206 IErMin=11 ErrMin= 2.93D-08 ErrMax= 2.93D-08 EMaxC= 1.00D-01 BMatC= 1.70D-13 BMatP= 3.34D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-04 0.222D-03 0.111D-03 0.278D-03 0.746D-03-0.289D-02 Coeff-Com: -0.492D-02 0.252D-01-0.436D-01-0.411D+00 0.144D+01 Coeff: -0.200D-04 0.222D-03 0.111D-03 0.278D-03 0.746D-03-0.289D-02 Coeff: -0.492D-02 0.252D-01-0.436D-01-0.411D+00 0.144D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.72D-08 MaxDP=3.62D-07 DE=-2.27D-12 OVMax= 1.08D-06 Cycle 12 Pass 1 IDiag 1: E= -258.098373936207 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.12D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -258.098373936207 IErMin=12 ErrMin= 1.12D-08 ErrMax= 1.12D-08 EMaxC= 1.00D-01 BMatC= 1.63D-14 BMatP= 1.70D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.391D-05-0.511D-04-0.228D-04-0.454D-04-0.996D-04 0.844D-03 Coeff-Com: 0.251D-03-0.556D-02 0.214D-01 0.765D-01-0.620D+00 0.153D+01 Coeff: 0.391D-05-0.511D-04-0.228D-04-0.454D-04-0.996D-04 0.844D-03 Coeff: 0.251D-03-0.556D-02 0.214D-01 0.765D-01-0.620D+00 0.153D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=1.71D-07 DE=-4.55D-13 OVMax= 3.96D-07 Cycle 13 Pass 1 IDiag 1: E= -258.098373936207 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.22D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -258.098373936207 IErMin=13 ErrMin= 4.22D-09 ErrMax= 4.22D-09 EMaxC= 1.00D-01 BMatC= 1.80D-15 BMatP= 1.63D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-05 0.255D-04 0.103D-04 0.184D-04 0.348D-04-0.459D-03 Coeff-Com: 0.392D-04 0.295D-02-0.147D-01-0.258D-01 0.392D+00-0.125D+01 Coeff-Com: 0.189D+01 Coeff: -0.172D-05 0.255D-04 0.103D-04 0.184D-04 0.348D-04-0.459D-03 Coeff: 0.392D-04 0.295D-02-0.147D-01-0.258D-01 0.392D+00-0.125D+01 Coeff: 0.189D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=3.46D-09 MaxDP=5.36D-08 DE=-1.14D-13 OVMax= 9.51D-08 SCF Done: E(UB+HF-LYP) = -258.098373936 A.U. after 13 cycles Convg = 0.3462D-08 -V/T = 2.5559 S**2 = 0.7545 KE= 1.658861179770D+02 PE=-7.060638811492D+02 EE= 2.085143904397D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Leave Link 502 at Mon Jun 2 10:20:07 2008, MaxMem= 1468006400 cpu: 6.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1118. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:20:09 2008, MaxMem= 1468006400 cpu: 1.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 10:20:09 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 10:20:11 2008, MaxMem= 1468006400 cpu: 3.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 6.89671498D-03-8.43239043D-13 1.84689046D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000147114 0.000000000 0.000580343 2 6 -0.000232889 0.000000000 -0.000557483 3 8 0.000085775 0.000000000 -0.000022860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580343 RMS 0.000285063 Leave Link 716 at Mon Jun 2 10:20:11 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000598498 RMS 0.000356959 Search for a local minimum. Step number 8 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 Trust test= 9.60D-01 RLast= 5.17D-02 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 A1 R1 0.04095 R2 -0.00946 1.41794 A1 -0.00025 0.04794 0.05143 Eigenvalues --- 0.04089 0.04975 1.41968 RFO step: Lambda=-8.39532514D-07. Quartic linear search produced a step of 0.23632. Iteration 1 RMS(Cart)= 0.00656985 RMS(Int)= 0.00000288 Iteration 2 RMS(Cart)= 0.00000288 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 4.16693 -0.00060 -0.01137 -0.00195 -0.01333 4.15360 R2 2.16283 0.00000 -0.00084 0.00066 -0.00018 2.16265 A1 3.13738 0.00016 0.00438 -0.00166 0.00272 3.14009 Item Value Threshold Converged? Maximum Force 0.000598 0.000450 NO RMS Force 0.000357 0.000300 NO Maximum Displacement 0.008537 0.001800 NO RMS Displacement 0.006571 0.001200 NO Predicted change in Energy=-4.585574D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:20:11 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 -0.150679 0.000000 -0.193170 2 6 0 0.329796 0.000000 1.951663 3 8 0 0.578291 0.000000 3.068785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.197991 0.000000 3 O 3.342417 1.144427 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(2+,2) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ):*************** 2.6681034 2.6681032 Leave Link 202 at Mon Jun 2 10:20:12 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 15 beta electrons nuclear repulsion energy 73.7059245831 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:20:12 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1119. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:20:13 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 10:20:13 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7545 Leave Link 401 at Mon Jun 2 10:20:13 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= -258.098371612080 DIIS: error= 2.17D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.098371612080 IErMin= 1 ErrMin= 2.17D-04 ErrMax= 2.17D-04 EMaxC= 1.00D-01 BMatC= 1.25D-05 BMatP= 1.25D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.17D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.08D-04 MaxDP=1.42D-03 OVMax= 1.88D-03 Cycle 2 Pass 1 IDiag 1: E= -258.098375126752 Delta-E= -0.000003514671 Rises=F Damp=F DIIS: error= 2.85D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.098375126752 IErMin= 1 ErrMin= 2.17D-04 ErrMax= 2.85D-04 EMaxC= 1.00D-01 BMatC= 1.24D-05 BMatP= 1.25D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.85D-03 Coeff-Com: 0.498D+00 0.502D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.496D+00 0.504D+00 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=5.78D-05 MaxDP=9.28D-04 DE=-3.51D-06 OVMax= 1.19D-03 Cycle 3 Pass 1 IDiag 1: E= -258.098375509168 Delta-E= -0.000000382416 Rises=F Damp=F DIIS: error= 3.09D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -258.098375509168 IErMin= 1 ErrMin= 2.17D-04 ErrMax= 3.09D-04 EMaxC= 1.00D-01 BMatC= 1.26D-05 BMatP= 1.24D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.09D-03 Coeff-Com: 0.252D-02 0.501D+00 0.496D+00 Coeff-En: 0.000D+00 0.475D+00 0.525D+00 Coeff: 0.251D-02 0.501D+00 0.497D+00 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.95D-05 MaxDP=4.96D-04 DE=-3.82D-07 OVMax= 5.15D-04 Cycle 4 Pass 1 IDiag 1: E= -258.098377749453 Delta-E= -0.000002240285 Rises=F Damp=F DIIS: error= 7.32D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.098377749453 IErMin= 4 ErrMin= 7.32D-05 ErrMax= 7.32D-05 EMaxC= 1.00D-01 BMatC= 1.06D-06 BMatP= 1.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.283D-01 0.305D+00 0.336D+00 0.387D+00 Coeff: -0.283D-01 0.305D+00 0.336D+00 0.387D+00 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.48D-05 MaxDP=4.54D-04 DE=-2.24D-06 OVMax= 5.92D-04 Cycle 5 Pass 1 IDiag 1: E= -258.098378057527 Delta-E= -0.000000308073 Rises=F Damp=F DIIS: error= 1.51D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.098378057527 IErMin= 5 ErrMin= 1.51D-05 ErrMax= 1.51D-05 EMaxC= 1.00D-01 BMatC= 2.70D-08 BMatP= 1.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-01 0.629D-01 0.748D-01 0.171D+00 0.704D+00 Coeff: -0.132D-01 0.629D-01 0.748D-01 0.171D+00 0.704D+00 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=3.15D-06 MaxDP=6.52D-05 DE=-3.08D-07 OVMax= 8.64D-05 Cycle 6 Pass 1 IDiag 1: E= -258.098378069130 Delta-E= -0.000000011604 Rises=F Damp=F DIIS: error= 4.88D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.098378069130 IErMin= 6 ErrMin= 4.88D-06 ErrMax= 4.88D-06 EMaxC= 1.00D-01 BMatC= 2.81D-09 BMatP= 2.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.492D-02-0.471D-01-0.409D-01-0.230D-01-0.785D-01 0.118D+01 Coeff: 0.492D-02-0.471D-01-0.409D-01-0.230D-01-0.785D-01 0.118D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=3.26D-06 MaxDP=6.72D-05 DE=-1.16D-08 OVMax= 1.02D-04 Cycle 7 Pass 1 IDiag 1: E= -258.098378074264 Delta-E= -0.000000005133 Rises=F Damp=F DIIS: error= 2.71D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.098378074264 IErMin= 7 ErrMin= 2.71D-06 ErrMax= 2.71D-06 EMaxC= 1.00D-01 BMatC= 3.44D-10 BMatP= 2.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.516D-03 0.109D-01 0.738D-02-0.828D-02-0.810D-01-0.582D+00 Coeff-Com: 0.165D+01 Coeff: -0.516D-03 0.109D-01 0.738D-02-0.828D-02-0.810D-01-0.582D+00 Coeff: 0.165D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.78D-06 MaxDP=5.80D-05 DE=-5.13D-09 OVMax= 9.15D-05 Cycle 8 Pass 1 IDiag 1: E= -258.098378076122 Delta-E= -0.000000001858 Rises=F Damp=F DIIS: error= 8.71D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.098378076122 IErMin= 8 ErrMin= 8.71D-07 ErrMax= 8.71D-07 EMaxC= 1.00D-01 BMatC= 6.61D-11 BMatP= 3.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.804D-03 0.688D-02 0.578D-02 0.185D-02 0.562D-01-0.432D-01 Coeff-Com: -0.562D+00 0.154D+01 Coeff: -0.804D-03 0.688D-02 0.578D-02 0.185D-02 0.562D-01-0.432D-01 Coeff: -0.562D+00 0.154D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=2.47D-05 DE=-1.86D-09 OVMax= 4.02D-05 Cycle 9 Pass 1 IDiag 1: E= -258.098378076349 Delta-E= -0.000000000227 Rises=F Damp=F DIIS: error= 1.65D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.098378076349 IErMin= 9 ErrMin= 1.65D-07 ErrMax= 1.65D-07 EMaxC= 1.00D-01 BMatC= 4.92D-12 BMatP= 6.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.901D-04-0.107D-02-0.118D-02-0.119D-02 0.296D-02 0.458D-01 Coeff-Com: -0.685D-01-0.121D+00 0.114D+01 Coeff: 0.901D-04-0.107D-02-0.118D-02-0.119D-02 0.296D-02 0.458D-01 Coeff: -0.685D-01-0.121D+00 0.114D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=2.64D-06 DE=-2.27D-10 OVMax= 4.50D-06 Cycle 10 Pass 1 IDiag 1: E= -258.098378076352 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.38D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -258.098378076352 IErMin=10 ErrMin= 2.38D-08 ErrMax= 2.38D-08 EMaxC= 1.00D-01 BMatC= 9.59D-14 BMatP= 4.92D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.308D-04-0.255D-03-0.275D-03-0.299D-03-0.191D-02 0.285D-02 Coeff-Com: 0.200D-01-0.591D-01 0.345D-01 0.100D+01 Coeff: 0.308D-04-0.255D-03-0.275D-03-0.299D-03-0.191D-02 0.285D-02 Coeff: 0.200D-01-0.591D-01 0.345D-01 0.100D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=8.48D-09 MaxDP=1.35D-07 DE=-3.64D-12 OVMax= 2.98D-07 SCF Done: E(UB+HF-LYP) = -258.098378076 A.U. after 10 cycles Convg = 0.8483D-08 -V/T = 2.5559 S**2 = 0.7545 KE= 1.658861031780D+02 PE=-7.063270370945D+02 EE= 2.086366312571D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Leave Link 502 at Mon Jun 2 10:20:15 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= 1119. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:20:16 2008, MaxMem= 1468006400 cpu: 2.2 (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 10:20:16 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Mon Jun 2 10:20:18 2008, MaxMem= 1468006400 cpu: 3.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 8.67786975D-03 6.14889363D-14 1.85293220D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000010498 0.000000000 -0.000019357 2 6 -0.000032021 0.000000000 -0.000030531 3 8 0.000042520 0.000000000 0.000049888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049888 RMS 0.000027364 Leave Link 716 at Mon Jun 2 10:20:19 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000057940 RMS 0.000042215 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= 9.03D-01 RLast= 1.36D-02 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 A1 R1 0.04673 R2 -0.00439 1.41345 A1 0.00083 0.04973 0.05002 Eigenvalues --- 0.04623 0.04871 1.41528 RFO step: Lambda=-3.61242666D-08. Quartic linear search produced a step of -0.02117. Iteration 1 RMS(Cart)= 0.00054509 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15360 0.00002 0.00028 0.00015 0.00043 4.15404 R2 2.16265 0.00006 0.00000 0.00001 0.00002 2.16267 A1 3.14009 0.00004 -0.00006 0.00082 0.00076 3.14086 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.000653 0.001800 YES RMS Displacement 0.000545 0.001200 YES Predicted change in Energy=-2.007316D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.198 -DE/DX = 0.0 ! ! R2 R(2,3) 1.1444 -DE/DX = 0.0001 ! ! A1 A(1,2,3) 179.9141 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 2 0.269 Angstoms. Leave Link 103 at Mon Jun 2 10:20:19 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 -0.150679 0.000000 -0.193170 2 6 0 0.329796 0.000000 1.951663 3 8 0 0.578291 0.000000 3.068785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.197991 0.000000 3 O 3.342417 1.144427 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(2+,2) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ):*************** 2.6681034 2.6681032 Leave Link 202 at Mon Jun 2 10:20:19 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 -- -19.79310 -10.89050 -4.28083 -2.94424 -2.90407 Alpha occ. eigenvalues -- -2.90407 -1.69615 -1.09879 -1.02045 -0.99415 Alpha occ. eigenvalues -- -0.99414 -0.97048 -0.97048 -0.96168 -0.96168 Alpha occ. eigenvalues -- -0.93424 Alpha virt. eigenvalues -- -0.58515 -0.56484 -0.56484 -0.39978 -0.39978 Alpha virt. eigenvalues -- -0.34278 -0.27753 -0.19312 -0.19312 -0.17292 Alpha virt. eigenvalues -- -0.11422 -0.11422 0.02715 0.04781 0.04782 Alpha virt. eigenvalues -- 0.09742 0.09743 0.17980 0.22646 0.31102 Alpha virt. eigenvalues -- 0.35814 0.35814 0.98125 1.92979 Beta occ. eigenvalues -- -19.79307 -10.88188 -4.25661 -2.89831 -2.88851 Beta occ. eigenvalues -- -2.88851 -1.69242 -1.05933 -0.98607 -0.98607 Beta occ. eigenvalues -- -0.97904 -0.95853 -0.95853 -0.95615 -0.95615 Beta virt. eigenvalues -- -0.81487 -0.57616 -0.55199 -0.55199 -0.39593 Beta virt. eigenvalues -- -0.39593 -0.33550 -0.27540 -0.19223 -0.19221 Beta virt. eigenvalues -- -0.17271 -0.10901 -0.10901 0.04357 0.05294 Beta virt. eigenvalues -- 0.05294 0.09909 0.09910 0.19590 0.23482 Beta virt. eigenvalues -- 0.32130 0.35721 0.35721 0.98581 1.93289 Alpha Molecular Orbital Coefficients 11 12 13 14 15 O O O O O EIGENVALUES -- -0.99414 -0.97048 -0.97048 -0.96168 -0.96168 1 1 Ag 1S 0.00001 0.00000 0.00000 0.00000 0.00002 2 2S -0.00001 0.00000 0.00000 0.00000 -0.00006 3 3S 0.00001 0.00000 0.00000 0.00000 0.00003 4 4PX -0.00754 0.00000 0.00000 0.00000 -0.00574 5 4PY 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32 3 O 1S 0.00000 -0.00006 0.00000 0.00000 0.00000 33 2S 0.00000 0.00080 0.00000 0.00000 0.00000 34 3S 0.00000 0.00171 0.00009 0.00001 0.00000 35 4PX 0.00000 -0.00001 0.00000 0.00000 0.00000 36 4PY -0.00001 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 -0.00013 0.00000 0.00000 0.00000 38 5PX 0.00000 -0.00001 -0.00004 -0.00002 0.00000 39 5PY -0.00001 0.00000 0.00000 0.00000 -0.00006 40 5PZ 0.00000 -0.00010 0.00006 -0.00003 0.00000 16 17 18 19 20 16 7D+2 1.62436 17 7D-2 0.00000 1.62514 18 8D 0 0.00000 0.00000 0.05968 19 8D+1 0.00000 0.00000 0.00000 0.07404 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.07675 21 8D+2 0.14900 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.14908 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 -0.00085 -0.00014 0.00000 24 2S 0.00000 0.00000 0.01055 0.00167 0.00000 25 3S 0.00000 0.00000 0.00503 0.00080 0.00000 26 4PX 0.00002 0.00000 0.00157 0.00040 0.00000 27 4PY 0.00000 0.00003 0.00000 0.00000 0.00133 28 4PZ 0.00003 0.00000 0.01094 0.00270 0.00000 29 5PX 0.00002 0.00000 0.00025 0.00050 0.00000 30 5PY 0.00000 0.00003 0.00000 0.00000 0.00076 31 5PZ 0.00000 0.00000 0.00028 0.00022 0.00000 32 3 O 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 33 2S 0.00000 0.00000 0.00016 0.00002 0.00000 34 3S 0.00000 0.00000 0.00132 0.00021 0.00000 35 4PX 0.00000 0.00000 -0.00005 -0.00001 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 -0.00005 37 4PZ 0.00000 0.00000 -0.00024 -0.00007 0.00000 38 5PX 0.00000 0.00000 -0.00014 -0.00017 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 -0.00032 40 5PZ 0.00000 0.00000 0.00006 -0.00011 0.00000 21 22 23 24 25 21 8D+2 0.07612 22 8D-2 0.00000 0.07616 23 2 C 1S 0.00000 0.00000 2.08592 24 2S 0.00002 0.00000 -0.04933 0.53852 25 3S 0.00001 0.00000 -0.02696 0.26093 0.24935 26 4PX 0.00004 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00007 0.00000 0.00000 0.00000 28 4PZ 0.00005 0.00000 0.00000 0.00000 0.00000 29 5PX 0.00003 0.00000 0.00000 0.00000 0.00000 30 5PY 0.00000 0.00004 0.00000 0.00000 0.00000 31 5PZ 0.00001 0.00000 0.00000 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 -0.00038 0.00204 33 2S 0.00000 0.00000 -0.00043 0.00277 -0.02571 34 3S 0.00000 0.00000 0.00133 -0.04529 -0.04931 35 4PX 0.00000 0.00000 -0.00037 0.00518 0.00096 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00000 -0.00745 0.10492 0.01943 38 5PX -0.00001 0.00000 -0.00010 0.00090 0.00041 39 5PY 0.00000 -0.00002 0.00000 0.00000 0.00000 40 5PZ 0.00000 0.00000 -0.00198 0.01845 0.00843 26 27 28 29 30 26 4PX 0.43934 27 4PY 0.00000 0.42967 28 4PZ 0.00000 0.00000 0.62434 29 5PX 0.02482 0.00000 0.00000 0.00603 30 5PY 0.00000 0.02588 0.00000 0.00000 0.00540 31 5PZ 0.00000 0.00000 0.00432 0.00000 0.00000 32 3 O 1S -0.00024 0.00000 -0.00492 0.00002 0.00000 33 2S 0.00308 0.00000 0.06217 -0.00008 0.00000 34 3S -0.00194 0.00000 -0.03921 0.00050 0.00000 35 4PX 0.07996 0.00000 0.02415 0.01156 0.00000 36 4PY 0.00000 0.10119 0.00000 0.00000 0.01209 37 4PZ 0.02415 0.00000 0.13609 -0.00001 0.00000 38 5PX 0.06039 0.00000 0.00480 0.01112 0.00000 39 5PY 0.00000 0.06823 0.00000 0.00000 0.01191 40 5PZ 0.00479 0.00000 0.00206 0.00028 0.00000 31 32 33 34 35 31 5PZ 0.01801 32 3 O 1S 0.00047 2.12191 33 2S -0.00161 -0.07538 0.66158 34 3S 0.01010 -0.04411 0.41668 0.53851 35 4PX -0.00001 0.00000 0.00000 0.00000 0.81494 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00127 0.00000 0.00000 0.00000 0.00000 38 5PX 0.00028 0.00000 0.00000 0.00000 0.11777 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.00117 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.81409 37 4PZ 0.00000 0.83100 38 5PX 0.00000 0.00000 0.06836 39 5PY 0.12156 0.00000 0.00000 0.07104 40 5PZ 0.00000 0.04485 0.00000 0.00000 0.01704 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 Ag 1S 1.98611 0.99294 0.99317 -0.00023 2 2S 0.14471 0.09379 0.05092 0.04287 3 3S -0.02061 -0.01257 -0.00804 -0.00453 4 4PX 1.99962 0.99979 0.99983 -0.00003 5 4PY 1.99958 0.99976 0.99982 -0.00006 6 4PZ 2.00033 1.00043 0.99990 0.00053 7 5PX 0.00550 0.00328 0.00222 0.00106 8 5PY 0.00249 0.00143 0.00106 0.00038 9 5PZ 0.06235 0.03812 0.02423 0.01389 10 6PX -0.00047 -0.00031 -0.00016 -0.00015 11 6PY -0.00009 -0.00009 0.00001 -0.00010 12 6PZ -0.00763 -0.00436 -0.00327 -0.00108 13 7D 0 1.33944 0.89494 0.44450 0.45044 14 7D+1 1.69688 0.88538 0.81150 0.07388 15 7D-1 1.76419 0.88353 0.88065 0.00288 16 7D+2 1.77344 0.88802 0.88542 0.00260 17 7D-2 1.77427 0.88799 0.88628 0.00171 18 8D 0 0.20088 0.10566 0.09521 0.01045 19 8D+1 0.22335 0.11135 0.11200 -0.00065 20 8D-1 0.22760 0.11243 0.11517 -0.00274 21 8D+2 0.22525 0.11179 0.11347 -0.00168 22 8D-2 0.22532 0.11181 0.11351 -0.00170 23 2 C 1S 1.99835 0.99926 0.99909 0.00017 24 2S 0.87129 0.47679 0.39450 0.08229 25 3S 0.48426 0.29398 0.19028 0.10371 26 4PX 0.64023 0.34034 0.29989 0.04045 27 4PY 0.62801 0.33140 0.29661 0.03479 28 4PZ 0.87369 0.51163 0.36206 0.14957 29 5PX 0.05647 0.03009 0.02638 0.00370 30 5PY 0.05711 0.03031 0.02680 0.00352 31 5PZ 0.04363 0.02547 0.01816 0.00731 32 3 O 1S 1.99925 0.99962 0.99963 0.00000 33 2S 1.04496 0.52188 0.52308 -0.00120 34 3S 0.79824 0.40120 0.39704 0.00416 35 4PX 1.05400 0.51399 0.54001 -0.02602 36 4PY 1.04898 0.50927 0.53972 -0.03045 37 4PZ 1.14992 0.60446 0.54545 0.05901 38 5PX 0.26362 0.12784 0.13578 -0.00794 39 5PY 0.27253 0.13216 0.14037 -0.00822 40 5PZ 0.09294 0.04518 0.04775 -0.00257 Condensed to atoms (all electrons): 1 2 3 1 Ag 17.457425 0.159507 0.005580 2 C 0.159507 4.875908 0.617636 3 O 0.005580 0.617636 7.101219 Mulliken atomic charges: 1 1 Ag 1.377487 2 C 0.346948 3 O 0.275564 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 1.377487 2 C 0.346948 3 O 0.275564 Sum of Mulliken charges= 2.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Ag 0.619838 -0.032120 0.000021 2 C -0.032120 0.442944 0.014670 3 O 0.000021 0.014670 -0.027925 Mulliken atomic spin densities: 1 1 Ag 0.587739 2 C 0.425495 3 O -0.013234 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 403.9535 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0221 Y= 0.0000 Z= 4.7097 Tot= 4.7097 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.8725 YY= -22.6012 ZZ= -5.7520 XY= 0.0000 XZ= 3.2660 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1306 YY= -5.8593 ZZ= 10.9899 XY= 0.0000 XZ= 3.2660 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.5821 YYY= 0.0000 ZZZ= -20.0346 XYY= -1.9215 XXY= 0.0000 XXZ= -18.2843 XZZ= 4.8439 YZZ= 0.0000 YYZ= -19.4478 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.4833 YYYY= -15.3647 ZZZZ= -270.2075 XXXY= 0.0000 XXXZ= -31.8002 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -16.2269 ZZZY= 0.0000 XXYY= -7.3241 XXZZ= -61.9689 YYZZ= -62.6415 XXYZ= 0.0000 YYXZ= -10.7729 ZZXY= 0.0000 N-N= 7.370592458313D+01 E-N=-7.063270366416D+02 KE= 1.658861031780D+02 Orbital energies and kinetic energies (alpha): 1 2 11 O -0.99414 3.13832 12 O -0.97048 3.54586 13 O -0.97048 3.54588 14 O -0.96168 2.45112 15 O -0.96168 2.45114 16 O -0.93424 2.61539 17 V -0.58515 0.68101 18 V -0.56484 2.06543 19 V -0.56484 2.06546 20 V -0.39978 0.57628 21 V -0.39978 0.57628 Orbital energies and kinetic energies (beta): 1 2 11 O -0.97904 2.62582 12 O -0.95853 2.56749 13 O -0.95853 2.56753 14 O -0.95615 3.53837 15 O -0.95615 3.53839 16 V -0.81487 2.76512 17 V -0.57616 0.71037 18 V -0.55199 1.98231 19 V -0.55199 1.98233 20 V -0.39593 0.59483 21 V -0.39593 0.59483 Total kinetic energy from orbitals= 1.658861031780D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00001 -0.00091 -0.00033 -0.00030 2 C(13) 0.45623 512.89194 183.01259 171.08234 3 O(17) -0.02772 16.80207 5.99540 5.60457 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.243467 -0.284265 0.527732 2 Atom -0.112862 -0.131419 0.244281 3 Atom -0.244822 -0.285153 0.529975 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.182039 0.000000 2 Atom 0.000000 0.083494 0.000000 3 Atom 0.000000 0.181320 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.2843 6.168 2.201 2.057 0.9758 0.0000 -0.2188 1 Ag(107 Bbb -0.2843 6.168 2.201 2.057 0.0000 1.0000 0.0000 Bcc 0.5685 -12.335 -4.402 -4.115 0.2188 0.0000 0.9758 Baa -0.1314 -17.635 -6.293 -5.882 0.0000 1.0000 0.0000 2 C(13) Bbb -0.1314 -17.635 -6.293 -5.882 0.9762 0.0000 -0.2169 Bcc 0.2628 35.270 12.585 11.765 0.2169 0.0000 0.9762 Baa -0.2852 20.634 7.363 6.883 0.9761 0.0000 -0.2171 3 O(17) Bbb -0.2852 20.633 7.363 6.883 0.0000 1.0000 0.0000 Bcc 0.5703 -41.267 -14.725 -13.765 0.2171 0.0000 0.9761 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:20:20 2008, MaxMem= 1468006400 cpu: 1.6 (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=2.19799089 R2=1.14442689 A1=179.9141452 1\1\GINC-CO-COMPUTE2\FOpt\UB3LYP\LANL2DZ\C1Ag1O1(2+,2)\ZNAMESKI\02-Jun -2008\0\\#P B3LYP/LANL2DZ Opt nosymm Pop(Regular) Freq=Raman\\Ag1CORam p2\\2,2\Ag,-0.1506791317,0.,-0.1931700356\C,0.3297957705,0.,1.95166278 44\O,0.5782907419,0.,3.0687854992\\Version=IA64L-G03RevE.01\HF=-258.09 83781\S2=0.754471\S2-1=0.\S2A=0.750015\RMSD=8.483e-09\RMSF=2.736e-05\T hermal=0.\Dipole=-0.4199117,0.,-1.8795667\PG=CS [SG(C1Ag1O1)]\\@ TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN Leave Link 9999 at Mon Jun 2 10:20:20 2008, MaxMem= 1468006400 cpu: 0.1 Job cpu time: 0 days 0 hours 0 minutes 56.9 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon Jun 2 10:20:20 2008. (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe) Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #P Geom=AllCheck Guess=Read SCRF=Check GenChk UB3LYP/LANL2DZ Freq ----------------------------------------------------------------- 1/10=4,29=7,30=1,38=1121,40=1,46=1/1,3,6; 2/15=1,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=2,69=2/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/28=1/1; 7/10=1,25=1,30=1/1,2,3,16; 1/38=1120,46=1/6(3); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; 3/5=6,6=3,11=2,14=-3,16=1,25=1,30=1,70=5,71=2,74=-5/1,2,3; 4/5=5,7=2,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=101,13=10,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,30=1/16; 1/38=1120,46=1/6(-8); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; Leave Link 1 at Mon Jun 2 10:20:20 2008, MaxMem= 1468006400 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ---------- Ag1CORamp2 ---------- Redundant internal coordinates taken from checkpoint file: Ag1CORamp2.chk Charge = 2 Multiplicity = 2 Ag,0,-0.1506791317,0.,-0.1931700356 C,0,0.3297957705,0.,1.9516627844 O,0,0.5782907419,0.,3.0687854992 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 10:20:21 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) 2.198 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.1444 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 179.9141 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 10:20:21 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 10:20:21 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 -0.150679 0.000000 -0.193170 2 6 0 0.329796 0.000000 1.951663 3 8 0 0.578291 0.000000 3.068785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.197991 0.000000 3 O 3.342417 1.144427 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(2+,2) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ):*************** 2.6681034 2.6681032 Leave Link 202 at Mon Jun 2 10:20:21 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 15 beta electrons nuclear repulsion energy 73.7059245831 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:20:22 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1119. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:20:22 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 10:20:23 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the checkpoint file: Ag1CORamp2.chk Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7545 Leave Link 401 at Mon Jun 2 10:20:23 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= -258.098378076353 DIIS: error= 4.29D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.098378076353 IErMin= 1 ErrMin= 4.29D-09 ErrMax= 4.29D-09 EMaxC= 1.00D-01 BMatC= 5.00D-15 BMatP= 5.00D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=3.24D-09 MaxDP=7.39D-08 OVMax= 1.23D-07 SCF Done: E(UB+HF-LYP) = -258.098378076 A.U. after 1 cycles Convg = 0.3239D-08 -V/T = 2.5559 S**2 = 0.7545 KE= 1.658861029515D+02 PE=-7.063270364152D+02 EE= 2.086366308042D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Leave Link 502 at Mon Jun 2 10:20:24 2008, MaxMem= 1468006400 cpu: 1.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 16 NBE= 15 NFC= 0 NFV= 0 NROrb= 40 NOA= 16 NOB= 15 NVA= 24 NVB= 25 Leave Link 801 at Mon Jun 2 10:20:24 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 3. Will process 4 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1119. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Mon Jun 2 10:20:25 2008, MaxMem= 1468006400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Jun 2 10:20:25 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 3. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1468006374. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Mon Jun 2 10:20:28 2008, MaxMem= 1468006400 cpu: 6.2 (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. 12 vectors were produced by pass 0. AX will form 12 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. 5 vectors were produced by pass 7. 2 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 1.73D-15 Conv= 1.00D-12. Inverted reduced A of dimension 73 with in-core refinement. FullF1: Do perturbations 1 to 12. Isotropic polarizability for W= 0.000000 21.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. 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0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 -0.00005 0.00000 -0.00094 0.00001 24 2S -0.00063 0.00074 0.00000 0.01483 -0.00021 25 3S -0.00346 0.00117 0.00000 0.02322 -0.00029 26 4PX -0.00015 0.00055 0.00000 0.00116 -0.00002 27 4PY 0.00000 0.00000 0.00113 0.00000 0.00000 28 4PZ -0.00228 0.00116 0.00000 0.01150 -0.00003 29 5PX -0.00014 0.00025 0.00000 0.00029 0.00002 30 5PY 0.00000 0.00000 0.00045 0.00000 0.00000 31 5PZ -0.00201 0.00029 0.00000 0.00188 -0.00004 32 3 O 1S 0.00000 0.00000 0.00000 -0.00003 0.00000 33 2S 0.00000 0.00001 0.00000 0.00026 0.00004 34 3S 0.00000 0.00019 0.00000 0.00370 0.00008 35 4PX 0.00000 0.00009 0.00000 -0.00009 0.00000 36 4PY 0.00000 0.00000 0.00011 0.00000 0.00000 37 4PZ 0.00000 -0.00009 0.00000 -0.00205 -0.00001 38 5PX 0.00000 0.00016 0.00000 -0.00002 0.00000 39 5PY 0.00000 0.00000 0.00020 0.00000 0.00000 40 5PZ 0.00001 -0.00002 0.00000 -0.00097 -0.00001 11 12 13 14 15 11 6PY 0.00003 12 6PZ 0.00000 0.00078 13 7D 0 0.00000 0.00000 1.21339 14 7D+1 0.00000 0.00000 0.00000 1.55050 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.61396 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 0.11232 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.14329 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.14913 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 0.00028 -0.00001 0.00000 0.00000 24 2S 0.00000 -0.00420 0.00161 0.00025 0.00000 25 3S 0.00000 -0.00580 0.00052 0.00008 0.00000 26 4PX 0.00000 -0.00003 0.00105 0.00015 0.00000 27 4PY -0.00006 0.00000 0.00000 0.00000 0.00059 28 4PZ 0.00000 0.00017 0.01046 0.00217 0.00000 29 5PX 0.00000 -0.00004 0.00010 0.00043 0.00000 30 5PY -0.00004 0.00000 0.00000 0.00000 0.00056 31 5PZ 0.00000 0.00037 -0.00009 0.00004 0.00000 32 3 O 1S 0.00000 -0.00006 0.00000 0.00000 0.00000 33 2S 0.00000 0.00080 0.00000 0.00000 0.00000 34 3S 0.00000 0.00171 0.00009 0.00001 0.00000 35 4PX 0.00000 -0.00001 0.00000 0.00000 0.00000 36 4PY -0.00001 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 -0.00013 0.00000 0.00000 0.00000 38 5PX 0.00000 -0.00001 -0.00004 -0.00002 0.00000 39 5PY -0.00001 0.00000 0.00000 0.00000 -0.00006 40 5PZ 0.00000 -0.00010 0.00006 -0.00003 0.00000 16 17 18 19 20 16 7D+2 1.62436 17 7D-2 0.00000 1.62514 18 8D 0 0.00000 0.00000 0.05968 19 8D+1 0.00000 0.00000 0.00000 0.07404 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.07675 21 8D+2 0.14900 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.14908 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 -0.00085 -0.00014 0.00000 24 2S 0.00000 0.00000 0.01055 0.00167 0.00000 25 3S 0.00000 0.00000 0.00503 0.00080 0.00000 26 4PX 0.00002 0.00000 0.00157 0.00040 0.00000 27 4PY 0.00000 0.00003 0.00000 0.00000 0.00133 28 4PZ 0.00003 0.00000 0.01094 0.00270 0.00000 29 5PX 0.00002 0.00000 0.00025 0.00050 0.00000 30 5PY 0.00000 0.00003 0.00000 0.00000 0.00076 31 5PZ 0.00000 0.00000 0.00028 0.00022 0.00000 32 3 O 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 33 2S 0.00000 0.00000 0.00016 0.00002 0.00000 34 3S 0.00000 0.00000 0.00132 0.00021 0.00000 35 4PX 0.00000 0.00000 -0.00005 -0.00001 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 -0.00005 37 4PZ 0.00000 0.00000 -0.00024 -0.00007 0.00000 38 5PX 0.00000 0.00000 -0.00014 -0.00017 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 -0.00032 40 5PZ 0.00000 0.00000 0.00006 -0.00011 0.00000 21 22 23 24 25 21 8D+2 0.07612 22 8D-2 0.00000 0.07616 23 2 C 1S 0.00000 0.00000 2.08592 24 2S 0.00002 0.00000 -0.04933 0.53852 25 3S 0.00001 0.00000 -0.02696 0.26093 0.24935 26 4PX 0.00004 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00007 0.00000 0.00000 0.00000 28 4PZ 0.00005 0.00000 0.00000 0.00000 0.00000 29 5PX 0.00003 0.00000 0.00000 0.00000 0.00000 30 5PY 0.00000 0.00004 0.00000 0.00000 0.00000 31 5PZ 0.00001 0.00000 0.00000 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 -0.00038 0.00204 33 2S 0.00000 0.00000 -0.00043 0.00277 -0.02571 34 3S 0.00000 0.00000 0.00133 -0.04529 -0.04931 35 4PX 0.00000 0.00000 -0.00037 0.00518 0.00096 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00000 -0.00745 0.10492 0.01943 38 5PX -0.00001 0.00000 -0.00010 0.00090 0.00041 39 5PY 0.00000 -0.00002 0.00000 0.00000 0.00000 40 5PZ 0.00000 0.00000 -0.00198 0.01845 0.00843 26 27 28 29 30 26 4PX 0.43934 27 4PY 0.00000 0.42967 28 4PZ 0.00000 0.00000 0.62434 29 5PX 0.02482 0.00000 0.00000 0.00603 30 5PY 0.00000 0.02588 0.00000 0.00000 0.00540 31 5PZ 0.00000 0.00000 0.00432 0.00000 0.00000 32 3 O 1S -0.00024 0.00000 -0.00492 0.00002 0.00000 33 2S 0.00308 0.00000 0.06217 -0.00008 0.00000 34 3S -0.00194 0.00000 -0.03921 0.00050 0.00000 35 4PX 0.07996 0.00000 0.02415 0.01156 0.00000 36 4PY 0.00000 0.10119 0.00000 0.00000 0.01209 37 4PZ 0.02415 0.00000 0.13609 -0.00001 0.00000 38 5PX 0.06039 0.00000 0.00480 0.01112 0.00000 39 5PY 0.00000 0.06823 0.00000 0.00000 0.01191 40 5PZ 0.00479 0.00000 0.00206 0.00028 0.00000 31 32 33 34 35 31 5PZ 0.01801 32 3 O 1S 0.00047 2.12191 33 2S -0.00161 -0.07538 0.66158 34 3S 0.01010 -0.04411 0.41668 0.53851 35 4PX -0.00001 0.00000 0.00000 0.00000 0.81494 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00127 0.00000 0.00000 0.00000 0.00000 38 5PX 0.00028 0.00000 0.00000 0.00000 0.11777 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.00117 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.81409 37 4PZ 0.00000 0.83100 38 5PX 0.00000 0.00000 0.06836 39 5PY 0.12156 0.00000 0.00000 0.07104 40 5PZ 0.00000 0.04485 0.00000 0.00000 0.01704 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 Ag 1S 1.98611 0.99294 0.99317 -0.00023 2 2S 0.14471 0.09379 0.05092 0.04287 3 3S -0.02061 -0.01257 -0.00804 -0.00453 4 4PX 1.99962 0.99979 0.99983 -0.00003 5 4PY 1.99958 0.99976 0.99982 -0.00006 6 4PZ 2.00033 1.00043 0.99990 0.00053 7 5PX 0.00550 0.00328 0.00222 0.00106 8 5PY 0.00249 0.00143 0.00106 0.00038 9 5PZ 0.06235 0.03812 0.02423 0.01389 10 6PX -0.00047 -0.00031 -0.00016 -0.00015 11 6PY -0.00009 -0.00009 0.00001 -0.00010 12 6PZ -0.00763 -0.00436 -0.00327 -0.00108 13 7D 0 1.33944 0.89494 0.44450 0.45044 14 7D+1 1.69688 0.88538 0.81150 0.07388 15 7D-1 1.76419 0.88353 0.88065 0.00288 16 7D+2 1.77344 0.88802 0.88542 0.00260 17 7D-2 1.77427 0.88799 0.88628 0.00171 18 8D 0 0.20088 0.10566 0.09521 0.01045 19 8D+1 0.22335 0.11135 0.11200 -0.00065 20 8D-1 0.22760 0.11243 0.11517 -0.00274 21 8D+2 0.22525 0.11179 0.11347 -0.00168 22 8D-2 0.22532 0.11181 0.11351 -0.00170 23 2 C 1S 1.99835 0.99926 0.99909 0.00017 24 2S 0.87129 0.47679 0.39450 0.08229 25 3S 0.48426 0.29398 0.19028 0.10371 26 4PX 0.64023 0.34034 0.29989 0.04045 27 4PY 0.62801 0.33140 0.29661 0.03479 28 4PZ 0.87369 0.51163 0.36206 0.14957 29 5PX 0.05647 0.03009 0.02638 0.00370 30 5PY 0.05711 0.03031 0.02680 0.00352 31 5PZ 0.04363 0.02547 0.01816 0.00731 32 3 O 1S 1.99925 0.99962 0.99963 0.00000 33 2S 1.04496 0.52188 0.52308 -0.00120 34 3S 0.79824 0.40120 0.39704 0.00416 35 4PX 1.05400 0.51399 0.54001 -0.02602 36 4PY 1.04898 0.50927 0.53972 -0.03045 37 4PZ 1.14992 0.60446 0.54545 0.05901 38 5PX 0.26362 0.12784 0.13578 -0.00794 39 5PY 0.27253 0.13216 0.14037 -0.00822 40 5PZ 0.09294 0.04518 0.04775 -0.00257 Condensed to atoms (all electrons): 1 2 3 1 Ag 17.457425 0.159507 0.005580 2 C 0.159507 4.875908 0.617636 3 O 0.005580 0.617636 7.101219 Mulliken atomic charges: 1 1 Ag 1.377487 2 C 0.346948 3 O 0.275564 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 1.377487 2 C 0.346948 3 O 0.275564 Sum of Mulliken charges= 2.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Ag 0.619838 -0.032120 0.000021 2 C -0.032120 0.442945 0.014670 3 O 0.000021 0.014670 -0.027925 Mulliken atomic spin densities: 1 1 Ag 0.587739 2 C 0.425495 3 O -0.013234 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Ag 1.338161 2 C 0.449539 3 O 0.212300 Sum of APT charges= 2.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 1.338161 2 C 0.449539 3 O 0.212300 Sum of APT charges= 2.00000 Electronic spatial extent (au): = 403.9535 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0221 Y= 0.0000 Z= 4.7097 Tot= 4.7097 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.8725 YY= -22.6012 ZZ= -5.7520 XY= 0.0000 XZ= 3.2660 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1306 YY= -5.8593 ZZ= 10.9899 XY= 0.0000 XZ= 3.2660 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.5821 YYY= 0.0000 ZZZ= -20.0346 XYY= -1.9215 XXY= 0.0000 XXZ= -18.2843 XZZ= 4.8439 YZZ= 0.0000 YYZ= -19.4478 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.4833 YYYY= -15.3647 ZZZZ= -270.2075 XXXY= 0.0000 XXXZ= -31.8002 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -16.2269 ZZZY= 0.0000 XXYY= -7.3241 XXZZ= -61.9689 YYZZ= -62.6415 XXYZ= 0.0000 YYXZ= -10.7729 ZZXY= 0.0000 N-N= 7.370592458313D+01 E-N=-7.063270360612D+02 KE= 1.658861029515D+02 Orbital energies and kinetic energies (alpha): 1 2 11 O -0.99414 3.13832 12 O -0.97048 3.54586 13 O -0.97048 3.54588 14 O -0.96168 2.45112 15 O -0.96168 2.45114 16 O -0.93424 2.61539 17 V -0.58515 0.68101 18 V -0.56484 2.06543 19 V -0.56484 2.06546 20 V -0.39978 0.57628 21 V -0.39978 0.57628 Orbital energies and kinetic energies (beta): 1 2 11 O -0.97904 2.62582 12 O -0.95853 2.56750 13 O -0.95853 2.56753 14 O -0.95615 3.53837 15 O -0.95615 3.53839 16 V -0.81487 2.76512 17 V -0.57616 0.71037 18 V -0.55199 1.98231 19 V -0.55199 1.98233 20 V -0.39593 0.59483 21 V -0.39593 0.59483 Total kinetic energy from orbitals= 1.658861029515D+02 Exact polarizability: 11.909 0.000 10.274 7.313 0.000 42.968 Approx polarizability: 14.698 0.000 11.426 14.642 0.000 76.950 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00001 -0.00091 -0.00033 -0.00030 2 C(13) 0.45623 512.89202 183.01262 171.08236 3 O(17) -0.02772 16.80209 5.99540 5.60457 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.243467 -0.284265 0.527732 2 Atom -0.112862 -0.131418 0.244281 3 Atom -0.244821 -0.285153 0.529975 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.182039 0.000000 2 Atom 0.000000 0.083494 0.000000 3 Atom 0.000000 0.181320 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.2843 6.168 2.201 2.057 0.9758 0.0000 -0.2188 1 Ag(107 Bbb -0.2843 6.168 2.201 2.057 0.0000 1.0000 0.0000 Bcc 0.5685 -12.335 -4.402 -4.115 0.2188 0.0000 0.9758 Baa -0.1314 -17.635 -6.293 -5.882 0.0000 1.0000 0.0000 2 C(13) Bbb -0.1314 -17.635 -6.293 -5.882 0.9762 0.0000 -0.2169 Bcc 0.2628 35.270 12.585 11.765 0.2169 0.0000 0.9762 Baa -0.2852 20.634 7.363 6.883 0.9761 0.0000 -0.2171 3 O(17) Bbb -0.2852 20.633 7.363 6.883 0.0000 1.0000 0.0000 Bcc 0.5703 -41.267 -14.725 -13.765 0.2171 0.0000 0.9761 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:20:31 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= 1242. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Mon Jun 2 10:20:33 2008, MaxMem= 1468006400 cpu: 3.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 10:20:34 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 10:20:39 2008, MaxMem= 1468006400 cpu: 11.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 8.67787124D-03 6.31984030D-14 1.85293198D+00 Polarizability= 1.19092639D+01 4.70638907D-06 1.02739877D+01 7.31343466D+00-6.45992488D-06 4.29684156D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000010493 0.000000000 -0.000019354 2 6 -0.000032030 0.000000000 -0.000030554 3 8 0.000042523 0.000000000 0.000049908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049908 RMS 0.000027372 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.457984D-02 2 0.000000D+00 0.286667D-02 3 0.914092D-02 0.000000D+00 0.460560D-01 4 -0.100981D-01 0.000000D+00 -0.105021D-01 0.823191D-01 5 0.000000D+00 -0.806982D-02 0.000000D+00 0.000000D+00 0.231928D-01 6 -0.105538D-01 0.000000D+00 -0.574930D-01 0.266845D+00 0.000000D+00 7 0.551823D-02 0.000000D+00 0.136116D-02 -0.722210D-01 0.000000D+00 8 0.000000D+00 0.520315D-02 0.000000D+00 0.000000D+00 -0.151230D-01 9 0.141284D-02 0.000000D+00 0.114370D-01 -0.256343D+00 0.000000D+00 6 7 8 9 6 0.122442D+01 7 -0.256291D+00 0.667028D-01 8 0.000000D+00 0.000000D+00 0.991983D-02 9 -0.116693D+01 0.254930D+00 0.000000D+00 0.115549D+01 Force constants in internal coordinates: 1 2 3 1 0.479740D-01 2 -0.117462D-01 0.121222D+01 3 0.736519D-03 0.179456D-03 0.467054D-01 Leave Link 716 at Mon Jun 2 10:20:40 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will not be used. Leave Link 106 at Mon Jun 2 10:20:40 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 0.0019 0.0000 0.0000 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 15 beta electrons nuclear repulsion energy 73.7059245831 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:20:40 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= 1119. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:20:41 2008, MaxMem= 1468006400 cpu: 1.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 73.7192882115 hartrees. Leave Link 303 at Mon Jun 2 10:20:41 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= 0.7545 Leave Link 401 at Mon Jun 2 10:20:42 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= -258.098361677552 DIIS: error= 3.88D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.098361677552 IErMin= 1 ErrMin= 3.88D-04 ErrMax= 3.88D-04 EMaxC= 1.00D-01 BMatC= 2.74D-05 BMatP= 2.74D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.88D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.07D-04 MaxDP=2.47D-03 OVMax= 4.68D-03 Cycle 2 Pass 1 IDiag 1: E= -258.098374396647 Delta-E= -0.000012719095 Rises=F Damp=F DIIS: error= 3.96D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.098374396647 IErMin= 1 ErrMin= 3.88D-04 ErrMax= 3.96D-04 EMaxC= 1.00D-01 BMatC= 3.46D-05 BMatP= 2.74D-05 IDIUse=3 WtCom= 3.34D-01 WtEn= 6.66D-01 Coeff-Com: 0.543D+00 0.457D+00 Coeff-En: 0.280D-01 0.972D+00 Coeff: 0.200D+00 0.800D+00 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.60D-04 MaxDP=2.82D-03 DE=-1.27D-05 OVMax= 4.61D-03 Cycle 3 Pass 1 IDiag 1: E= -258.098352029882 Delta-E= 0.000022366765 Rises=F Damp=F DIIS: error= 9.71D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -258.098374396647 IErMin= 1 ErrMin= 3.88D-04 ErrMax= 9.71D-04 EMaxC= 1.00D-01 BMatC= 1.50D-04 BMatP= 2.74D-05 IDIUse=3 WtCom= 2.43D-01 WtEn= 7.57D-01 Coeff-Com: 0.124D+00 0.605D+00 0.272D+00 Coeff-En: 0.000D+00 0.723D+00 0.277D+00 Coeff: 0.301D-01 0.694D+00 0.276D+00 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=8.76D-05 MaxDP=1.37D-03 DE= 2.24D-05 OVMax= 1.87D-03 Cycle 4 Pass 1 IDiag 1: E= -258.098381725586 Delta-E= -0.000029695704 Rises=F Damp=F DIIS: error= 1.50D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.098381725586 IErMin= 4 ErrMin= 1.50D-04 ErrMax= 1.50D-04 EMaxC= 1.00D-01 BMatC= 3.62D-06 BMatP= 2.74D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.50D-03 Coeff-Com: 0.514D-01 0.400D+00 0.142D+00 0.407D+00 Coeff-En: 0.000D+00 0.111D+00 0.000D+00 0.889D+00 Coeff: 0.513D-01 0.399D+00 0.142D+00 0.408D+00 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=3.06D-05 MaxDP=8.67D-04 DE=-2.97D-05 OVMax= 1.22D-03 Cycle 5 Pass 1 IDiag 1: E= -258.098382841388 Delta-E= -0.000001115802 Rises=F Damp=F DIIS: error= 3.21D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.098382841388 IErMin= 5 ErrMin= 3.21D-05 ErrMax= 3.21D-05 EMaxC= 1.00D-01 BMatC= 1.50D-07 BMatP= 3.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.693D-02 0.857D-02-0.105D-01 0.201D+00 0.807D+00 Coeff: -0.693D-02 0.857D-02-0.105D-01 0.201D+00 0.807D+00 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=6.61D-06 MaxDP=1.48D-04 DE=-1.12D-06 OVMax= 2.46D-04 Cycle 6 Pass 1 IDiag 1: E= -258.098382901645 Delta-E= -0.000000060257 Rises=F Damp=F DIIS: error= 4.80D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.098382901645 IErMin= 6 ErrMin= 4.80D-06 ErrMax= 4.80D-06 EMaxC= 1.00D-01 BMatC= 6.42D-09 BMatP= 1.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-02-0.347D-01-0.127D-01-0.500D-01-0.306D+00 0.140D+01 Coeff: -0.123D-02-0.347D-01-0.127D-01-0.500D-01-0.306D+00 0.140D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=4.96D-06 MaxDP=9.92D-05 DE=-6.03D-08 OVMax= 2.14D-04 Cycle 7 Pass 1 IDiag 1: E= -258.098382912212 Delta-E= -0.000000010567 Rises=F Damp=F DIIS: error= 2.52D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.098382912212 IErMin= 7 ErrMin= 2.52D-06 ErrMax= 2.52D-06 EMaxC= 1.00D-01 BMatC= 6.27D-10 BMatP= 6.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.677D-03-0.569D-02 0.504D-03-0.294D-01-0.114D+00 0.156D+00 Coeff-Com: 0.991D+00 Coeff: 0.677D-03-0.569D-02 0.504D-03-0.294D-01-0.114D+00 0.156D+00 Coeff: 0.991D+00 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=4.02D-05 DE=-1.06D-08 OVMax= 7.53D-05 Cycle 8 Pass 1 IDiag 1: E= -258.098382913785 Delta-E= -0.000000001573 Rises=F Damp=F DIIS: error= 1.51D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.098382913785 IErMin= 8 ErrMin= 1.51D-06 ErrMax= 1.51D-06 EMaxC= 1.00D-01 BMatC= 1.30D-10 BMatP= 6.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-04 0.793D-02 0.265D-02 0.122D-01 0.868D-01-0.328D+00 Coeff-Com: -0.123D+00 0.134D+01 Coeff: 0.278D-04 0.793D-02 0.265D-02 0.122D-01 0.868D-01-0.328D+00 Coeff: -0.123D+00 0.134D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=3.16D-05 DE=-1.57D-09 OVMax= 5.09D-05 Cycle 9 Pass 1 IDiag 1: E= -258.098382914356 Delta-E= -0.000000000571 Rises=F Damp=F DIIS: error= 6.41D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.098382914356 IErMin= 9 ErrMin= 6.41D-07 ErrMax= 6.41D-07 EMaxC= 1.00D-01 BMatC= 3.58D-11 BMatP= 1.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-03-0.122D-02-0.106D-02-0.459D-03-0.723D-02 0.948D-01 Coeff-Com: -0.178D+00-0.500D+00 0.159D+01 Coeff: -0.119D-03-0.122D-02-0.106D-02-0.459D-03-0.723D-02 0.948D-01 Coeff: -0.178D+00-0.500D+00 0.159D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=7.95D-07 MaxDP=1.61D-05 DE=-5.71D-10 OVMax= 2.69D-05 Cycle 10 Pass 1 IDiag 1: E= -258.098382914464 Delta-E= -0.000000000108 Rises=F Damp=F DIIS: error= 1.65D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -258.098382914464 IErMin=10 ErrMin= 1.65D-07 ErrMax= 1.65D-07 EMaxC= 1.00D-01 BMatC= 5.37D-12 BMatP= 3.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.353D-04-0.216D-03 0.232D-03-0.255D-03-0.805D-02-0.320D-02 Coeff-Com: 0.776D-01 0.389D-01-0.465D+00 0.136D+01 Coeff: 0.353D-04-0.216D-03 0.232D-03-0.255D-03-0.805D-02-0.320D-02 Coeff: 0.776D-01 0.389D-01-0.465D+00 0.136D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=2.28D-06 DE=-1.08D-10 OVMax= 4.19D-06 Cycle 11 Pass 1 IDiag 1: E= -258.098382914468 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.60D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -258.098382914468 IErMin=11 ErrMin= 2.60D-08 ErrMax= 2.60D-08 EMaxC= 1.00D-01 BMatC= 9.99D-14 BMatP= 5.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.984D-06 0.107D-03-0.275D-05 0.182D-03 0.137D-02-0.436D-02 Coeff-Com: -0.164D-02 0.229D-01-0.278D-01-0.213D+00 0.122D+01 Coeff: 0.984D-06 0.107D-03-0.275D-05 0.182D-03 0.137D-02-0.436D-02 Coeff: -0.164D-02 0.229D-01-0.278D-01-0.213D+00 0.122D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.13D-08 MaxDP=3.94D-07 DE=-3.81D-12 OVMax= 8.87D-07 Cycle 12 Pass 1 IDiag 1: E= -258.098382914468 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.88D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -258.098382914468 IErMin=12 ErrMin= 3.88D-09 ErrMax= 3.88D-09 EMaxC= 1.00D-01 BMatC= 1.45D-15 BMatP= 9.99D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.744D-06-0.235D-04 0.782D-06-0.605D-04-0.321D-03 0.154D-02 Coeff-Com: -0.930D-03-0.823D-02 0.176D-01 0.368D-01-0.397D+00 0.135D+01 Coeff: -0.744D-06-0.235D-04 0.782D-06-0.605D-04-0.321D-03 0.154D-02 Coeff: -0.930D-03-0.823D-02 0.176D-01 0.368D-01-0.397D+00 0.135D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=3.49D-09 MaxDP=5.81D-08 DE=-1.14D-13 OVMax= 1.47D-07 SCF Done: E(UB+HF-LYP) = -258.098382914 A.U. after 12 cycles Convg = 0.3488D-08 -V/T = 2.5559 S**2 = 0.7544 KE= 1.658841232280D+02 PE=-7.063325385514D+02 EE= 2.086307441974D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, after 0.7500 Leave Link 502 at Mon Jun 2 10:20:44 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= 16 NBE= 15 NFC= 0 NFV= 0 NROrb= 40 NOA= 16 NOB= 15 NVA= 24 NVB= 25 Leave Link 801 at Mon Jun 2 10:20:44 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 3. Will process 4 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1119. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Mon Jun 2 10:20:45 2008, MaxMem= 1468006400 cpu: 1.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 3. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Jun 2 10:20:46 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 3. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1468006374. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Mon Jun 2 10:20:48 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. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 1.10D-15 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.118650D+02 2 0.000000D+00 0.102600D+02 3 0.723694D+01 0.000000D+00 0.428945D+02 Isotropic polarizability for W= 0.000000 21.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 10:20:50 2008, MaxMem= 1468006400 cpu: 3.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.79375 -10.89118 -4.28143 -2.94493 -2.90459 Alpha occ. eigenvalues -- -2.90459 -1.69701 -1.09939 -1.02132 -0.99469 Alpha occ. eigenvalues -- -0.99469 -0.97088 -0.97088 -0.96252 -0.96252 Alpha occ. eigenvalues -- -0.93482 Alpha virt. eigenvalues -- -0.58496 -0.56559 -0.56558 -0.39957 -0.39956 Alpha virt. eigenvalues -- -0.34245 -0.27875 -0.19323 -0.19292 -0.17076 Alpha virt. eigenvalues -- -0.11470 -0.11466 0.02653 0.04783 0.04784 Alpha virt. eigenvalues -- 0.09713 0.09715 0.17929 0.22501 0.31038 Alpha virt. eigenvalues -- 0.35697 0.35699 0.98053 1.92922 Beta occ. eigenvalues -- -19.79373 -10.88260 -4.25708 -2.89876 -2.88894 Beta occ. eigenvalues -- -2.88894 -1.69332 -1.06022 -0.98663 -0.98662 Beta occ. eigenvalues -- -0.97984 -0.95935 -0.95934 -0.95649 -0.95649 Beta virt. eigenvalues -- -0.81527 -0.57596 -0.55279 -0.55278 -0.39573 Beta virt. eigenvalues -- -0.39572 -0.33520 -0.27664 -0.19231 -0.19201 Beta virt. eigenvalues -- -0.17052 -0.10953 -0.10949 0.04284 0.05297 Beta virt. eigenvalues -- 0.05298 0.09879 0.09881 0.19516 0.23352 Beta virt. eigenvalues -- 0.32063 0.35605 0.35607 0.98509 1.93233 Condensed to atoms (all electrons): 1 2 3 1 Ag 17.454216 0.159751 0.005532 2 C 0.159751 4.875500 0.618240 3 O 0.005532 0.618240 7.103240 Mulliken atomic charges: 1 1 Ag 1.380502 2 C 0.346509 3 O 0.272989 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 1.380502 2 C 0.346509 3 O 0.272989 Sum of Mulliken charges= 2.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Ag 0.622779 -0.032359 0.000026 2 C -0.032359 0.441193 0.014457 3 O 0.000026 0.014457 -0.028220 Mulliken atomic spin densities: 1 1 Ag 0.590446 2 C 0.423291 3 O -0.013737 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Ag 1.343266 2 C 0.449025 3 O 0.207709 Sum of APT charges= 2.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 1.343266 2 C 0.449025 3 O 0.207709 Sum of APT charges= 2.00000 Electronic spatial extent (au): = 404.0349 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0350 Y= 0.0000 Z= 4.6747 Tot= 4.6749 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.8916 YY= -22.6005 ZZ= -5.8431 XY= 0.0000 XZ= 3.1883 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1132 YY= -5.8221 ZZ= 10.9353 XY= 0.0000 XZ= 3.1883 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.6747 YYY= 0.0000 ZZZ= -20.3640 XYY= -1.9467 XXY= 0.0000 XXZ= -18.3585 XZZ= 4.6169 YZZ= 0.0000 YYZ= -19.4592 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.5305 YYYY= -15.3633 ZZZZ= -271.3287 XXXY= 0.0000 XXXZ= -31.9280 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -16.8549 ZZZY= 0.0000 XXYY= -7.3301 XXZZ= -62.1716 YYZZ= -62.6720 XXYZ= 0.0000 YYXZ= -10.8014 ZZXY= 0.0000 N-N= 7.371928821154D+01 E-N=-7.063325385692D+02 KE= 1.658841232280D+02 Exact polarizability: 11.865 0.000 10.260 7.237 0.000 42.894 Approx polarizability: 14.630 0.000 11.414 14.482 0.000 76.666 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00000 -0.00091 -0.00032 -0.00030 2 C(13) 0.45504 511.55131 182.53422 170.63515 3 O(17) -0.02755 16.70067 5.95921 5.57074 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.243660 -0.285174 0.528835 2 Atom -0.111345 -0.130344 0.241689 3 Atom -0.245840 -0.282609 0.528450 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.183936 0.000000 2 Atom 0.000000 0.084109 0.000000 3 Atom 0.000000 0.172568 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.2852 6.188 2.208 2.064 0.9754 0.0000 -0.2204 1 Ag(107 Bbb -0.2852 6.187 2.208 2.064 0.0000 1.0000 0.0000 Bcc 0.5704 -12.376 -4.416 -4.128 0.2204 0.0000 0.9754 Baa -0.1304 -17.493 -6.242 -5.835 0.9754 0.0000 -0.2205 2 C(13) Bbb -0.1303 -17.491 -6.241 -5.834 0.0000 1.0000 0.0000 Bcc 0.2607 34.984 12.483 11.669 0.2205 0.0000 0.9754 Baa -0.2826 20.449 7.297 6.821 0.0000 1.0000 0.0000 3 O(17) Bbb -0.2826 20.446 7.296 6.820 0.9781 0.0000 -0.2081 Bcc 0.5652 -40.895 -14.592 -13.641 0.2081 0.0000 0.9781 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:20:51 2008, MaxMem= 1468006400 cpu: 2.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-1.37843386D-02-1.72391123D-14 1.83918103D+00 Polarizability= 1.18649512D+01-1.47770331D-09 1.02599619D+01 7.23693777D+00-3.94909515D-11 4.28944815D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.002706751 0.000000000 0.000100795 2 6 -0.000826809 0.000000000 -0.000076320 3 8 -0.000245892 0.000000000 -0.000024476 ------------------------------------------------------------------- Cartesian Forces: Max 0.002706751 RMS 0.000947931 Leave Link 716 at Mon Jun 2 10:20:51 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=1 IStep= 1. Leave Link 106 at Mon Jun 2 10:20:53 2008, MaxMem= 1468006400 cpu: 1.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 15 beta electrons nuclear repulsion energy 73.7059245831 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:20:54 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= 1119. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:20:54 2008, MaxMem= 1468006400 cpu: 0.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 73.6925609547 hartrees. Leave Link 303 at Mon Jun 2 10:20:55 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= 0.7545 Leave Link 401 at Mon Jun 2 10:20:55 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= -258.098394475152 DIIS: error= 3.88D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.098394475152 IErMin= 1 ErrMin= 3.88D-04 ErrMax= 3.88D-04 EMaxC= 1.00D-01 BMatC= 2.74D-05 BMatP= 2.74D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.88D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.08D-04 MaxDP=2.52D-03 OVMax= 4.86D-03 Cycle 2 Pass 1 IDiag 1: E= -258.098407065781 Delta-E= -0.000012590628 Rises=F Damp=F DIIS: error= 4.02D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.098407065781 IErMin= 1 ErrMin= 3.88D-04 ErrMax= 4.02D-04 EMaxC= 1.00D-01 BMatC= 3.54D-05 BMatP= 2.74D-05 IDIUse=3 WtCom= 3.33D-01 WtEn= 6.67D-01 Coeff-Com: 0.547D+00 0.453D+00 Coeff-En: 0.407D-01 0.959D+00 Coeff: 0.209D+00 0.791D+00 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.60D-04 MaxDP=2.85D-03 DE=-1.26D-05 OVMax= 4.62D-03 Cycle 3 Pass 1 IDiag 1: E= -258.098385009279 Delta-E= 0.000022056502 Rises=F Damp=F DIIS: error= 9.68D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -258.098407065781 IErMin= 1 ErrMin= 3.88D-04 ErrMax= 9.68D-04 EMaxC= 1.00D-01 BMatC= 1.49D-04 BMatP= 2.74D-05 IDIUse=3 WtCom= 2.43D-01 WtEn= 7.57D-01 Coeff-Com: 0.125D+00 0.602D+00 0.274D+00 Coeff-En: 0.000D+00 0.718D+00 0.282D+00 Coeff: 0.303D-01 0.690D+00 0.280D+00 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=8.77D-05 MaxDP=1.37D-03 DE= 2.21D-05 OVMax= 1.87D-03 Cycle 4 Pass 1 IDiag 1: E= -258.098414581593 Delta-E= -0.000029572314 Rises=F Damp=F DIIS: error= 1.51D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.098414581593 IErMin= 4 ErrMin= 1.51D-04 ErrMax= 1.51D-04 EMaxC= 1.00D-01 BMatC= 3.58D-06 BMatP= 2.74D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 Coeff-Com: 0.522D-01 0.399D+00 0.146D+00 0.403D+00 Coeff-En: 0.000D+00 0.106D+00 0.000D+00 0.894D+00 Coeff: 0.521D-01 0.399D+00 0.146D+00 0.404D+00 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=3.06D-05 MaxDP=8.76D-04 DE=-2.96D-05 OVMax= 1.22D-03 Cycle 5 Pass 1 IDiag 1: E= -258.098415695235 Delta-E= -0.000001113642 Rises=F Damp=F DIIS: error= 3.22D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.098415695235 IErMin= 5 ErrMin= 3.22D-05 ErrMax= 3.22D-05 EMaxC= 1.00D-01 BMatC= 1.49D-07 BMatP= 3.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.677D-02 0.916D-02-0.916D-02 0.199D+00 0.808D+00 Coeff: -0.677D-02 0.916D-02-0.916D-02 0.199D+00 0.808D+00 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=6.55D-06 MaxDP=1.43D-04 DE=-1.11D-06 OVMax= 2.48D-04 Cycle 6 Pass 1 IDiag 1: E= -258.098415754798 Delta-E= -0.000000059562 Rises=F Damp=F DIIS: error= 4.85D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.098415754798 IErMin= 6 ErrMin= 4.85D-06 ErrMax= 4.85D-06 EMaxC= 1.00D-01 BMatC= 6.68D-09 BMatP= 1.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-02-0.348D-01-0.135D-01-0.427D-01-0.281D+00 0.137D+01 Coeff: -0.159D-02-0.348D-01-0.135D-01-0.427D-01-0.281D+00 0.137D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=4.80D-06 MaxDP=9.48D-05 DE=-5.96D-08 OVMax= 2.07D-04 Cycle 7 Pass 1 IDiag 1: E= -258.098415765097 Delta-E= -0.000000010300 Rises=F Damp=F DIIS: error= 2.42D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.098415765097 IErMin= 7 ErrMin= 2.42D-06 ErrMax= 2.42D-06 EMaxC= 1.00D-01 BMatC= 6.49D-10 BMatP= 6.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.660D-03-0.734D-02-0.279D-03-0.320D-01-0.132D+00 0.213D+00 Coeff-Com: 0.958D+00 Coeff: 0.660D-03-0.734D-02-0.279D-03-0.320D-01-0.132D+00 0.213D+00 Coeff: 0.958D+00 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.82D-06 MaxDP=3.98D-05 DE=-1.03D-08 OVMax= 7.54D-05 Cycle 8 Pass 1 IDiag 1: E= -258.098415766621 Delta-E= -0.000000001523 Rises=F Damp=F DIIS: error= 1.46D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.098415766621 IErMin= 8 ErrMin= 1.46D-06 ErrMax= 1.46D-06 EMaxC= 1.00D-01 BMatC= 1.22D-10 BMatP= 6.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-04 0.748D-02 0.256D-02 0.113D-01 0.832D-01-0.300D+00 Coeff-Com: -0.174D+00 0.137D+01 Coeff: 0.285D-04 0.748D-02 0.256D-02 0.113D-01 0.832D-01-0.300D+00 Coeff: -0.174D+00 0.137D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.35D-06 MaxDP=2.98D-05 DE=-1.52D-09 OVMax= 4.97D-05 Cycle 9 Pass 1 IDiag 1: E= -258.098415767151 Delta-E= -0.000000000531 Rises=F Damp=F DIIS: error= 6.32D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.098415767151 IErMin= 9 ErrMin= 6.32D-07 ErrMax= 6.32D-07 EMaxC= 1.00D-01 BMatC= 3.49D-11 BMatP= 1.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-03-0.116D-02-0.101D-02-0.407D-03-0.723D-02 0.889D-01 Coeff-Com: -0.132D+00-0.585D+00 0.164D+01 Coeff: -0.118D-03-0.116D-02-0.101D-02-0.407D-03-0.723D-02 0.889D-01 Coeff: -0.132D+00-0.585D+00 0.164D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=7.78D-07 MaxDP=1.59D-05 DE=-5.31D-10 OVMax= 2.59D-05 Cycle 10 Pass 1 IDiag 1: E= -258.098415767257 Delta-E= -0.000000000106 Rises=F Damp=F DIIS: error= 1.63D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -258.098415767257 IErMin=10 ErrMin= 1.63D-07 ErrMax= 1.63D-07 EMaxC= 1.00D-01 BMatC= 5.23D-12 BMatP= 3.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.351D-04-0.224D-03 0.217D-03-0.229D-03-0.813D-02-0.283D-02 Coeff-Com: 0.694D-01 0.605D-01-0.495D+00 0.138D+01 Coeff: 0.351D-04-0.224D-03 0.217D-03-0.229D-03-0.813D-02-0.283D-02 Coeff: 0.694D-01 0.605D-01-0.495D+00 0.138D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=2.37D-06 DE=-1.06D-10 OVMax= 4.44D-06 Cycle 11 Pass 1 IDiag 1: E= -258.098415767261 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.53D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -258.098415767261 IErMin=11 ErrMin= 2.53D-08 ErrMax= 2.53D-08 EMaxC= 1.00D-01 BMatC= 1.06D-13 BMatP= 5.23D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-05 0.105D-03-0.133D-05 0.182D-03 0.132D-02-0.416D-02 Coeff-Com: -0.241D-02 0.256D-01-0.315D-01-0.204D+00 0.122D+01 Coeff: 0.117D-05 0.105D-03-0.133D-05 0.182D-03 0.132D-02-0.416D-02 Coeff: -0.241D-02 0.256D-01-0.315D-01-0.204D+00 0.122D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.07D-08 MaxDP=3.76D-07 DE=-4.04D-12 OVMax= 8.55D-07 Cycle 12 Pass 1 IDiag 1: E= -258.098415767261 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.81D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -258.098415767261 IErMin=12 ErrMin= 1.81D-09 ErrMax= 1.81D-09 EMaxC= 1.00D-01 BMatC= 6.74D-16 BMatP= 1.06D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.559D-06-0.144D-04 0.644D-06-0.395D-04-0.222D-03 0.108D-02 Coeff-Com: -0.407D-03-0.682D-02 0.140D-01 0.202D-01-0.270D+00 0.124D+01 Coeff: -0.559D-06-0.144D-04 0.644D-06-0.395D-04-0.222D-03 0.108D-02 Coeff: -0.407D-03-0.682D-02 0.140D-01 0.202D-01-0.270D+00 0.124D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.21D-09 MaxDP=3.14D-08 DE=-5.68D-14 OVMax= 1.01D-07 SCF Done: E(UB+HF-LYP) = -258.098415767 A.U. after 12 cycles Convg = 0.2208D-08 -V/T = 2.5559 S**2 = 0.7545 KE= 1.658879459375D+02 PE=-7.063211785730D+02 EE= 2.086422559135D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Leave Link 502 at Mon Jun 2 10:20:57 2008, MaxMem= 1468006400 cpu: 5.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 16 NBE= 15 NFC= 0 NFV= 0 NROrb= 40 NOA= 16 NOB= 15 NVA= 24 NVB= 25 Leave Link 801 at Mon Jun 2 10:20:58 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 3. Will process 4 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1119. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Mon Jun 2 10:20:59 2008, MaxMem= 1468006400 cpu: 1.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 3. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Jun 2 10:20:59 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 3. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1468006374. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Mon Jun 2 10:21:02 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. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 1.33D-15 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.119572D+02 2 0.000000D+00 0.102886D+02 3 0.739287D+01 0.000000D+00 0.430459D+02 Isotropic polarizability for W= 0.000000 21.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 10:21:04 2008, MaxMem= 1468006400 cpu: 3.6 (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 -- -19.79248 -10.88984 -4.28023 -2.94356 -2.90355 Alpha occ. eigenvalues -- -2.90355 -1.69531 -1.09819 -1.01961 -0.99361 Alpha occ. eigenvalues -- -0.99361 -0.97008 -0.97008 -0.96086 -0.96085 Alpha occ. eigenvalues -- -0.93366 Alpha virt. eigenvalues -- -0.58548 -0.56410 -0.56408 -0.40000 -0.39999 Alpha virt. eigenvalues -- -0.34314 -0.27659 -0.19366 -0.19333 -0.17430 Alpha virt. eigenvalues -- -0.11374 -0.11370 0.02786 0.04780 0.04781 Alpha virt. eigenvalues -- 0.09771 0.09773 0.18031 0.22791 0.31166 Alpha virt. eigenvalues -- 0.35931 0.35932 0.98196 1.93034 Beta occ. eigenvalues -- -19.79243 -10.88117 -4.25614 -2.89787 -2.88808 Beta occ. eigenvalues -- -2.88808 -1.69153 -1.05845 -0.98554 -0.98553 Beta occ. eigenvalues -- -0.97826 -0.95772 -0.95771 -0.95582 -0.95582 Beta virt. eigenvalues -- -0.81448 -0.57649 -0.55121 -0.55119 -0.39614 Beta virt. eigenvalues -- -0.39613 -0.33582 -0.27445 -0.19281 -0.19245 Beta virt. eigenvalues -- -0.17405 -0.10849 -0.10846 0.04437 0.05293 Beta virt. eigenvalues -- 0.05293 0.09939 0.09940 0.19663 0.23614 Beta virt. eigenvalues -- 0.32195 0.35837 0.35838 0.98654 1.93346 Condensed to atoms (all electrons): 1 2 3 1 Ag 17.460661 0.159274 0.005629 2 C 0.159274 4.876315 0.617011 3 O 0.005629 0.617011 7.099197 Mulliken atomic charges: 1 1 Ag 1.374436 2 C 0.347400 3 O 0.278163 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 1.374436 2 C 0.347400 3 O 0.278163 Sum of Mulliken charges= 2.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Ag 0.616886 -0.031868 0.000017 2 C -0.031868 0.444598 0.014884 3 O 0.000017 0.014884 -0.027551 Mulliken atomic spin densities: 1 1 Ag 0.585035 2 C 0.427615 3 O -0.012650 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Ag 1.333019 2 C 0.449945 3 O 0.217036 Sum of APT charges= 2.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 1.333019 2 C 0.449945 3 O 0.217036 Sum of APT charges= 2.00000 Electronic spatial extent (au): = 403.8719 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0794 Y= 0.0000 Z= 4.7450 Tot= 4.7457 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.8539 YY= -22.6021 ZZ= -5.6600 XY= 0.0000 XZ= 3.3441 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1486 YY= -5.8968 ZZ= 11.0454 XY= 0.0000 XZ= 3.3441 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.4892 YYY= 0.0000 ZZZ= -19.7016 XYY= -1.8962 XXY= 0.0000 XXZ= -18.2099 XZZ= 5.0722 YZZ= 0.0000 YYZ= -19.4365 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.4382 YYYY= -15.3667 ZZZZ= -269.0750 XXXY= 0.0000 XXXZ= -31.6722 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -15.5950 ZZZY= 0.0000 XXYY= -7.3185 XXZZ= -61.7660 YYZZ= -62.6113 XXYZ= 0.0000 YYXZ= -10.7444 ZZXY= 0.0000 N-N= 7.369256095472D+01 E-N=-7.063211785508D+02 KE= 1.658879459375D+02 Exact polarizability: 11.957 0.000 10.289 7.393 0.000 43.046 Approx polarizability: 14.771 0.000 11.438 14.808 0.000 77.248 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00001 -0.00092 -0.00033 -0.00031 2 C(13) 0.45734 514.13485 183.45609 171.49693 3 O(17) -0.02786 16.88926 6.02651 5.63365 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.243282 -0.283313 0.526595 2 Atom -0.114423 -0.132489 0.246913 3 Atom -0.243539 -0.287780 0.531319 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.180168 0.000000 2 Atom 0.000000 0.082828 0.000000 3 Atom 0.000000 0.190260 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.2834 6.148 2.194 2.051 0.9761 0.0000 -0.2171 1 Ag(107 Bbb -0.2833 6.147 2.193 2.050 0.0000 1.0000 0.0000 Bcc 0.5667 -12.295 -4.387 -4.101 0.2171 0.0000 0.9761 Baa -0.1325 -17.781 -6.345 -5.931 0.9770 0.0000 -0.2133 2 C(13) Bbb -0.1325 -17.779 -6.344 -5.930 0.0000 1.0000 0.0000 Bcc 0.2650 35.560 12.689 11.861 0.2133 0.0000 0.9770 Baa -0.2878 20.824 7.430 6.946 0.0000 1.0000 0.0000 3 O(17) Bbb -0.2877 20.820 7.429 6.945 0.9741 0.0000 -0.2263 Bcc 0.5755 -41.644 -14.860 -13.891 0.2263 0.0000 0.9741 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:21:05 2008, MaxMem= 1468006400 cpu: 1.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole = 3.12274115D-02 2.67252780D-14 1.86683064D+00 Polarizability= 1.19571868D+01-1.24848651D-09 1.02886260D+01 7.39286842D+00 1.56746466D-09 4.30458850D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.002674973 0.000000000 -0.000142367 2 6 0.000765306 0.000000000 0.000004565 3 8 0.000339173 0.000000000 0.000137802 ------------------------------------------------------------------- Cartesian Forces: Max 0.002674973 RMS 0.000936631 Leave Link 716 at Mon Jun 2 10:21:05 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 10:21:06 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 15 beta electrons nuclear repulsion energy 73.7059245831 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:21:06 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1119. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:21:07 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 73.7059245831 hartrees. Leave Link 303 at Mon Jun 2 10:21:07 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7545 Leave Link 401 at Mon Jun 2 10:21:07 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= -258.098378076353 DIIS: error= 3.97D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.098378076353 IErMin= 1 ErrMin= 3.97D-04 ErrMax= 3.97D-04 EMaxC= 1.00D-01 BMatC= 2.43D-05 BMatP= 2.43D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.97D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.73D-04 MaxDP=1.63D-03 OVMax= 2.62D-03 Cycle 2 Pass 1 IDiag 1: E= -258.098395571937 Delta-E= -0.000017495584 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.098395571937 IErMin= 2 ErrMin= 1.54D-04 ErrMax= 1.54D-04 EMaxC= 1.00D-01 BMatC= 1.29D-06 BMatP= 2.43D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 Coeff-Com: 0.149D+00 0.851D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.149D+00 0.851D+00 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.70D-05 MaxDP=3.49D-04 DE=-1.75D-05 OVMax= 6.76D-04 Cycle 3 Pass 1 IDiag 1: E= -258.098396353473 Delta-E= -0.000000781536 Rises=F Damp=F DIIS: error= 1.54D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -258.098396353473 IErMin= 3 ErrMin= 1.54D-05 ErrMax= 1.54D-05 EMaxC= 1.00D-01 BMatC= 2.16D-08 BMatP= 1.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.589D-02 0.309D-01 0.975D+00 Coeff: -0.589D-02 0.309D-01 0.975D+00 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=8.00D-06 MaxDP=1.61D-04 DE=-7.82D-07 OVMax= 3.62D-04 Cycle 4 Pass 1 IDiag 1: E= -258.098396397966 Delta-E= -0.000000044493 Rises=F Damp=F DIIS: error= 6.18D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.098396397966 IErMin= 4 ErrMin= 6.18D-06 ErrMax= 6.18D-06 EMaxC= 1.00D-01 BMatC= 9.25D-09 BMatP= 2.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-02-0.124D-01 0.195D+00 0.820D+00 Coeff: -0.315D-02-0.124D-01 0.195D+00 0.820D+00 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=4.02D-06 MaxDP=8.69D-05 DE=-4.45D-08 OVMax= 1.67D-04 Cycle 5 Pass 1 IDiag 1: E= -258.098396404744 Delta-E= -0.000000006778 Rises=F Damp=F DIIS: error= 1.46D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.098396404744 IErMin= 4 ErrMin= 6.18D-06 ErrMax= 1.46D-05 EMaxC= 1.00D-01 BMatC= 2.98D-08 BMatP= 9.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.591D-03-0.392D-01-0.470D+00 0.101D+01 0.495D+00 Coeff: 0.591D-03-0.392D-01-0.470D+00 0.101D+01 0.495D+00 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=4.23D-06 MaxDP=9.88D-05 DE=-6.78D-09 OVMax= 1.84D-04 Cycle 6 Pass 1 IDiag 1: E= -258.098396416859 Delta-E= -0.000000012115 Rises=F Damp=F DIIS: error= 2.52D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.098396416859 IErMin= 6 ErrMin= 2.52D-06 ErrMax= 2.52D-06 EMaxC= 1.00D-01 BMatC= 3.29D-10 BMatP= 9.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-03 0.503D-02 0.366D-01-0.257D+00-0.536D-01 0.127D+01 Coeff: 0.220D-03 0.503D-02 0.366D-01-0.257D+00-0.536D-01 0.127D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.24D-06 MaxDP=6.10D-05 DE=-1.21D-08 OVMax= 9.01D-05 Cycle 7 Pass 1 IDiag 1: E= -258.098396418394 Delta-E= -0.000000001535 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.098396418394 IErMin= 7 ErrMin= 1.27D-06 ErrMax= 1.27D-06 EMaxC= 1.00D-01 BMatC= 9.70D-11 BMatP= 3.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-04 0.454D-02 0.403D-01-0.137D+00-0.526D-01 0.364D+00 Coeff-Com: 0.781D+00 Coeff: 0.187D-04 0.454D-02 0.403D-01-0.137D+00-0.526D-01 0.364D+00 Coeff: 0.781D+00 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=6.53D-07 MaxDP=1.65D-05 DE=-1.53D-09 OVMax= 2.17D-05 Cycle 8 Pass 1 IDiag 1: E= -258.098396418619 Delta-E= -0.000000000225 Rises=F Damp=F DIIS: error= 8.51D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.098396418619 IErMin= 8 ErrMin= 8.51D-07 ErrMax= 8.51D-07 EMaxC= 1.00D-01 BMatC= 7.83D-11 BMatP= 9.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-03 0.105D-02 0.111D-01 0.497D-01-0.103D-01-0.527D+00 Coeff-Com: 0.655D+00 0.821D+00 Coeff: -0.138D-03 0.105D-02 0.111D-01 0.497D-01-0.103D-01-0.527D+00 Coeff: 0.655D+00 0.821D+00 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=7.66D-07 MaxDP=1.97D-05 DE=-2.25D-10 OVMax= 2.70D-05 Cycle 9 Pass 1 IDiag 1: E= -258.098396418788 Delta-E= -0.000000000169 Rises=F Damp=F DIIS: error= 3.36D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.098396418788 IErMin= 9 ErrMin= 3.36D-07 ErrMax= 3.36D-07 EMaxC= 1.00D-01 BMatC= 9.25D-12 BMatP= 7.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.652D-04-0.122D-02-0.122D-01 0.755D-01 0.197D-01-0.386D+00 Coeff-Com: 0.389D-01 0.315D+00 0.951D+00 Coeff: -0.652D-04-0.122D-02-0.122D-01 0.755D-01 0.197D-01-0.386D+00 Coeff: 0.389D-01 0.315D+00 0.951D+00 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=4.42D-07 MaxDP=1.14D-05 DE=-1.69D-10 OVMax= 1.57D-05 Cycle 10 Pass 1 IDiag 1: E= -258.098396418816 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 2.51D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -258.098396418816 IErMin=10 ErrMin= 2.51D-08 ErrMax= 2.51D-08 EMaxC= 1.00D-01 BMatC= 9.87D-14 BMatP= 9.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.879D-05-0.462D-04 0.186D-03-0.765D-02-0.136D-02 0.503D-01 Coeff-Com: -0.342D-01-0.522D-01-0.492D-01 0.109D+01 Coeff: 0.879D-05-0.462D-04 0.186D-03-0.765D-02-0.136D-02 0.503D-01 Coeff: -0.342D-01-0.522D-01-0.492D-01 0.109D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=3.23D-08 MaxDP=8.56D-07 DE=-2.79D-11 OVMax= 1.32D-06 Cycle 11 Pass 1 IDiag 1: E= -258.098396418816 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.70D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -258.098396418816 IErMin=11 ErrMin= 5.70D-09 ErrMax= 5.70D-09 EMaxC= 1.00D-01 BMatC= 1.77D-15 BMatP= 9.87D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.924D-06 0.269D-04 0.374D-03-0.175D-02-0.506D-03 0.737D-02 Coeff-Com: 0.187D-02-0.549D-02-0.223D-01-0.564D-01 0.108D+01 Coeff: 0.924D-06 0.269D-04 0.374D-03-0.175D-02-0.506D-03 0.737D-02 Coeff: 0.187D-02-0.549D-02-0.223D-01-0.564D-01 0.108D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.39D-09 MaxDP=3.71D-08 DE=-2.27D-13 OVMax= 9.82D-08 SCF Done: E(UB+HF-LYP) = -258.098396419 A.U. after 11 cycles Convg = 0.2387D-08 -V/T = 2.5559 S**2 = 0.7545 KE= 1.658860286499D+02 PE=-7.063268453052D+02 EE= 2.086364956534D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Leave Link 502 at Mon Jun 2 10:21:09 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= 16 NBE= 15 NFC= 0 NFV= 0 NROrb= 40 NOA= 16 NOB= 15 NVA= 24 NVB= 25 Leave Link 801 at Mon Jun 2 10:21:09 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 3. Will process 4 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1119. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Mon Jun 2 10:21:11 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 10:21:11 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 3. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1468006374. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Mon Jun 2 10:21:13 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. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 1.57D-15 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.119099D+02 2 -0.143337D-01 0.102747D+02 3 0.731403D+01 -0.641610D-01 0.429710D+02 Isotropic polarizability for W= 0.000000 21.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 10:21:15 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 -- -19.79311 -10.89051 -4.28083 -2.94425 -2.90407 Alpha occ. eigenvalues -- -2.90407 -1.69616 -1.09879 -1.02046 -0.99415 Alpha occ. eigenvalues -- -0.99415 -0.97048 -0.97048 -0.96169 -0.96169 Alpha occ. eigenvalues -- -0.93424 Alpha virt. eigenvalues -- -0.58522 -0.56485 -0.56482 -0.39979 -0.39977 Alpha virt. eigenvalues -- -0.34279 -0.27768 -0.19345 -0.19312 -0.17252 Alpha virt. eigenvalues -- -0.11422 -0.11418 0.02720 0.04781 0.04783 Alpha virt. eigenvalues -- 0.09743 0.09743 0.17981 0.22645 0.31102 Alpha virt. eigenvalues -- 0.35814 0.35815 0.98125 1.92978 Beta occ. eigenvalues -- -19.79308 -10.88189 -4.25661 -2.89831 -2.88851 Beta occ. eigenvalues -- -2.88851 -1.69242 -1.05933 -0.98608 -0.98608 Beta occ. eigenvalues -- -0.97905 -0.95854 -0.95853 -0.95616 -0.95616 Beta virt. eigenvalues -- -0.81488 -0.57623 -0.55200 -0.55198 -0.39594 Beta virt. eigenvalues -- -0.39592 -0.33551 -0.27555 -0.19259 -0.19221 Beta virt. eigenvalues -- -0.17226 -0.10901 -0.10898 0.04361 0.05295 Beta virt. eigenvalues -- 0.05295 0.09909 0.09910 0.19590 0.23482 Beta virt. eigenvalues -- 0.32129 0.35721 0.35723 0.98582 1.93290 Condensed to atoms (all electrons): 1 2 3 1 Ag 17.457436 0.159514 0.005580 2 C 0.159514 4.875905 0.617626 3 O 0.005580 0.617626 7.101218 Mulliken atomic charges: 1 1 Ag 1.377470 2 C 0.346955 3 O 0.275575 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 1.377470 2 C 0.346955 3 O 0.275575 Sum of Mulliken charges= 2.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Ag 0.619837 -0.032115 0.000021 2 C -0.032115 0.442901 0.014671 3 O 0.000021 0.014671 -0.027892 Mulliken atomic spin densities: 1 1 Ag 0.587743 2 C 0.425457 3 O -0.013201 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Ag 1.338146 2 C 0.449481 3 O 0.212373 Sum of APT charges= 2.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 1.338146 2 C 0.449481 3 O 0.212373 Sum of APT charges= 2.00000 Electronic spatial extent (au): = 403.9535 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0221 Y= -0.0493 Z= 4.7098 Tot= 4.7101 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.8726 YY= -22.6015 ZZ= -5.7516 XY= -0.0084 XZ= 3.2661 YZ= -0.0611 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1307 YY= -5.8596 ZZ= 10.9903 XY= -0.0084 XZ= 3.2661 YZ= -0.0611 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.5821 YYY= -0.0680 ZZZ= -20.0330 XYY= -1.9214 XXY= -0.0276 XXZ= -18.2842 XZZ= 4.8442 YZZ= -0.1685 YYZ= -19.4479 XYZ= -0.0261 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.4836 YYYY= -15.3657 ZZZZ= -270.2026 XXXY= -0.0102 XXXZ= -31.8002 YYYX= -0.0080 YYYZ= -0.0684 ZZZX= -16.2259 ZZZY= -0.4341 XXYY= -7.3243 XXZZ= -61.9689 YYZZ= -62.6419 XXYZ= -0.0348 YYXZ= -10.7729 ZZXY= -0.0688 N-N= 7.370592458313D+01 E-N=-7.063268452836D+02 KE= 1.658860286499D+02 Exact polarizability: 11.910 -0.014 10.275 7.314 -0.064 42.971 Approx polarizability: 14.699 -0.022 11.427 14.643 -0.100 76.958 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00001 -0.00091 -0.00033 -0.00030 2 C(13) 0.45620 512.85653 182.99995 171.07052 3 O(17) -0.02771 16.79780 5.99387 5.60314 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.243449 -0.284278 0.527727 2 Atom -0.112858 -0.131424 0.244282 3 Atom -0.244857 -0.285058 0.529915 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000319 0.182033 0.001425 2 Atom 0.000324 0.083493 0.001459 3 Atom -0.001766 0.181315 -0.007946 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.2843 6.168 2.201 2.057 0.0094 0.9999 -0.0039 1 Ag(107 Bbb -0.2843 6.167 2.201 2.057 0.9757 -0.0100 -0.2187 Bcc 0.5685 -12.335 -4.402 -4.115 0.2188 0.0017 0.9758 Baa -0.1314 -17.637 -6.293 -5.883 0.0035 1.0000 -0.0047 2 C(13) Bbb -0.1314 -17.634 -6.292 -5.882 0.9762 -0.0044 -0.2169 Bcc 0.2628 35.271 12.586 11.765 0.2169 0.0038 0.9762 Baa -0.2852 20.636 7.363 6.883 0.9757 -0.0279 -0.2173 3 O(17) Bbb -0.2851 20.632 7.362 6.882 0.0293 0.9996 0.0032 Bcc 0.5703 -41.268 -14.726 -13.766 0.2171 -0.0095 0.9761 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:21:15 2008, MaxMem= 1468006400 cpu: 1.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole = 8.69150295D-03-1.94131111D-02 1.85299284D+00 Polarizability= 1.19099392D+01-1.43336603D-02 1.02747420D+01 7.31403317D+00-6.41610305D-02 4.29709742D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000010603 -0.002718267 -0.000019880 2 6 -0.000033101 -0.000786621 -0.000035332 3 8 0.000043704 -0.000274564 0.000055212 ------------------------------------------------------------------- Cartesian Forces: Max 0.002718267 RMS 0.000948153 Leave Link 716 at Mon Jun 2 10:21:16 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Leave Link 106 at Mon Jun 2 10:21:16 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 15 beta electrons nuclear repulsion energy 73.7059245831 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:21:16 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1119. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:21:17 2008, MaxMem= 1468006400 cpu: 1.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 73.7059245831 hartrees. Leave Link 303 at Mon Jun 2 10:21:17 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= 0.7545 Leave Link 401 at Mon Jun 2 10:21:17 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= -258.098378076353 DIIS: error= 3.97D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.098378076353 IErMin= 1 ErrMin= 3.97D-04 ErrMax= 3.97D-04 EMaxC= 1.00D-01 BMatC= 2.43D-05 BMatP= 2.43D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.97D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.73D-04 MaxDP=1.63D-03 OVMax= 2.62D-03 Cycle 2 Pass 1 IDiag 1: E= -258.098395571937 Delta-E= -0.000017495584 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.098395571937 IErMin= 2 ErrMin= 1.54D-04 ErrMax= 1.54D-04 EMaxC= 1.00D-01 BMatC= 1.29D-06 BMatP= 2.43D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 Coeff-Com: 0.149D+00 0.851D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.149D+00 0.851D+00 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.70D-05 MaxDP=3.49D-04 DE=-1.75D-05 OVMax= 6.76D-04 Cycle 3 Pass 1 IDiag 1: E= -258.098396353473 Delta-E= -0.000000781536 Rises=F Damp=F DIIS: error= 1.54D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -258.098396353473 IErMin= 3 ErrMin= 1.54D-05 ErrMax= 1.54D-05 EMaxC= 1.00D-01 BMatC= 2.16D-08 BMatP= 1.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.589D-02 0.309D-01 0.975D+00 Coeff: -0.589D-02 0.309D-01 0.975D+00 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=8.00D-06 MaxDP=1.61D-04 DE=-7.82D-07 OVMax= 3.62D-04 Cycle 4 Pass 1 IDiag 1: E= -258.098396397966 Delta-E= -0.000000044493 Rises=F Damp=F DIIS: error= 6.18D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.098396397966 IErMin= 4 ErrMin= 6.18D-06 ErrMax= 6.18D-06 EMaxC= 1.00D-01 BMatC= 9.25D-09 BMatP= 2.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-02-0.124D-01 0.195D+00 0.820D+00 Coeff: -0.315D-02-0.124D-01 0.195D+00 0.820D+00 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=4.02D-06 MaxDP=8.69D-05 DE=-4.45D-08 OVMax= 1.67D-04 Cycle 5 Pass 1 IDiag 1: E= -258.098396404744 Delta-E= -0.000000006778 Rises=F Damp=F DIIS: error= 1.46D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.098396404744 IErMin= 4 ErrMin= 6.18D-06 ErrMax= 1.46D-05 EMaxC= 1.00D-01 BMatC= 2.98D-08 BMatP= 9.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.591D-03-0.392D-01-0.470D+00 0.101D+01 0.495D+00 Coeff: 0.591D-03-0.392D-01-0.470D+00 0.101D+01 0.495D+00 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=4.23D-06 MaxDP=9.88D-05 DE=-6.78D-09 OVMax= 1.84D-04 Cycle 6 Pass 1 IDiag 1: E= -258.098396416859 Delta-E= -0.000000012115 Rises=F Damp=F DIIS: error= 2.52D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.098396416859 IErMin= 6 ErrMin= 2.52D-06 ErrMax= 2.52D-06 EMaxC= 1.00D-01 BMatC= 3.29D-10 BMatP= 9.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-03 0.503D-02 0.366D-01-0.257D+00-0.536D-01 0.127D+01 Coeff: 0.220D-03 0.503D-02 0.366D-01-0.257D+00-0.536D-01 0.127D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.24D-06 MaxDP=6.10D-05 DE=-1.21D-08 OVMax= 9.01D-05 Cycle 7 Pass 1 IDiag 1: E= -258.098396418393 Delta-E= -0.000000001534 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.098396418393 IErMin= 7 ErrMin= 1.27D-06 ErrMax= 1.27D-06 EMaxC= 1.00D-01 BMatC= 9.70D-11 BMatP= 3.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-04 0.454D-02 0.403D-01-0.137D+00-0.526D-01 0.364D+00 Coeff-Com: 0.781D+00 Coeff: 0.187D-04 0.454D-02 0.403D-01-0.137D+00-0.526D-01 0.364D+00 Coeff: 0.781D+00 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=6.53D-07 MaxDP=1.65D-05 DE=-1.53D-09 OVMax= 2.17D-05 Cycle 8 Pass 1 IDiag 1: E= -258.098396418619 Delta-E= -0.000000000225 Rises=F Damp=F DIIS: error= 8.51D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.098396418619 IErMin= 8 ErrMin= 8.51D-07 ErrMax= 8.51D-07 EMaxC= 1.00D-01 BMatC= 7.83D-11 BMatP= 9.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-03 0.105D-02 0.111D-01 0.497D-01-0.103D-01-0.527D+00 Coeff-Com: 0.655D+00 0.821D+00 Coeff: -0.138D-03 0.105D-02 0.111D-01 0.497D-01-0.103D-01-0.527D+00 Coeff: 0.655D+00 0.821D+00 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=7.66D-07 MaxDP=1.97D-05 DE=-2.25D-10 OVMax= 2.70D-05 Cycle 9 Pass 1 IDiag 1: E= -258.098396418788 Delta-E= -0.000000000169 Rises=F Damp=F DIIS: error= 3.36D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.098396418788 IErMin= 9 ErrMin= 3.36D-07 ErrMax= 3.36D-07 EMaxC= 1.00D-01 BMatC= 9.25D-12 BMatP= 7.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.652D-04-0.122D-02-0.122D-01 0.755D-01 0.197D-01-0.386D+00 Coeff-Com: 0.389D-01 0.315D+00 0.951D+00 Coeff: -0.652D-04-0.122D-02-0.122D-01 0.755D-01 0.197D-01-0.386D+00 Coeff: 0.389D-01 0.315D+00 0.951D+00 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=4.42D-07 MaxDP=1.14D-05 DE=-1.69D-10 OVMax= 1.57D-05 Cycle 10 Pass 1 IDiag 1: E= -258.098396418816 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 2.51D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -258.098396418816 IErMin=10 ErrMin= 2.51D-08 ErrMax= 2.51D-08 EMaxC= 1.00D-01 BMatC= 9.87D-14 BMatP= 9.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.879D-05-0.462D-04 0.186D-03-0.765D-02-0.136D-02 0.503D-01 Coeff-Com: -0.342D-01-0.522D-01-0.492D-01 0.109D+01 Coeff: 0.879D-05-0.462D-04 0.186D-03-0.765D-02-0.136D-02 0.503D-01 Coeff: -0.342D-01-0.522D-01-0.492D-01 0.109D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=3.23D-08 MaxDP=8.56D-07 DE=-2.79D-11 OVMax= 1.32D-06 Cycle 11 Pass 1 IDiag 1: E= -258.098396418816 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.70D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -258.098396418816 IErMin=11 ErrMin= 5.70D-09 ErrMax= 5.70D-09 EMaxC= 1.00D-01 BMatC= 1.77D-15 BMatP= 9.87D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.924D-06 0.269D-04 0.374D-03-0.175D-02-0.506D-03 0.737D-02 Coeff-Com: 0.187D-02-0.549D-02-0.223D-01-0.564D-01 0.108D+01 Coeff: 0.924D-06 0.269D-04 0.374D-03-0.175D-02-0.506D-03 0.737D-02 Coeff: 0.187D-02-0.549D-02-0.223D-01-0.564D-01 0.108D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.39D-09 MaxDP=3.71D-08 DE=-2.84D-13 OVMax= 9.82D-08 SCF Done: E(UB+HF-LYP) = -258.098396419 A.U. after 11 cycles Convg = 0.2387D-08 -V/T = 2.5559 S**2 = 0.7545 KE= 1.658860286499D+02 PE=-7.063268453052D+02 EE= 2.086364956534D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Leave Link 502 at Mon Jun 2 10:21:19 2008, MaxMem= 1468006400 cpu: 5.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 16 NBE= 15 NFC= 0 NFV= 0 NROrb= 40 NOA= 16 NOB= 15 NVA= 24 NVB= 25 Leave Link 801 at Mon Jun 2 10:21:19 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 3. Will process 4 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1119. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Mon Jun 2 10:21:20 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 10:21:21 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 10:21:23 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. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 8.67D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.119099D+02 2 0.143337D-01 0.102747D+02 3 0.731403D+01 0.641610D-01 0.429710D+02 Isotropic polarizability for W= 0.000000 21.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 10:21:24 2008, MaxMem= 1468006400 cpu: 3.7 (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 -- -19.79311 -10.89051 -4.28083 -2.94425 -2.90407 Alpha occ. eigenvalues -- -2.90407 -1.69616 -1.09879 -1.02046 -0.99415 Alpha occ. eigenvalues -- -0.99415 -0.97048 -0.97048 -0.96169 -0.96169 Alpha occ. eigenvalues -- -0.93424 Alpha virt. eigenvalues -- -0.58522 -0.56485 -0.56482 -0.39979 -0.39977 Alpha virt. eigenvalues -- -0.34279 -0.27768 -0.19345 -0.19312 -0.17252 Alpha virt. eigenvalues -- -0.11422 -0.11418 0.02720 0.04781 0.04783 Alpha virt. eigenvalues -- 0.09743 0.09743 0.17981 0.22645 0.31102 Alpha virt. eigenvalues -- 0.35814 0.35815 0.98125 1.92978 Beta occ. eigenvalues -- -19.79308 -10.88189 -4.25661 -2.89831 -2.88851 Beta occ. eigenvalues -- -2.88851 -1.69242 -1.05933 -0.98608 -0.98608 Beta occ. eigenvalues -- -0.97905 -0.95854 -0.95853 -0.95616 -0.95616 Beta virt. eigenvalues -- -0.81488 -0.57623 -0.55200 -0.55198 -0.39594 Beta virt. eigenvalues -- -0.39592 -0.33551 -0.27555 -0.19259 -0.19221 Beta virt. eigenvalues -- -0.17226 -0.10901 -0.10898 0.04361 0.05295 Beta virt. eigenvalues -- 0.05295 0.09909 0.09910 0.19590 0.23482 Beta virt. eigenvalues -- 0.32129 0.35721 0.35723 0.98582 1.93290 Condensed to atoms (all electrons): 1 2 3 1 Ag 17.457436 0.159514 0.005580 2 C 0.159514 4.875905 0.617626 3 O 0.005580 0.617626 7.101218 Mulliken atomic charges: 1 1 Ag 1.377470 2 C 0.346955 3 O 0.275575 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 1.377470 2 C 0.346955 3 O 0.275575 Sum of Mulliken charges= 2.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Ag 0.619837 -0.032115 0.000021 2 C -0.032115 0.442901 0.014671 3 O 0.000021 0.014671 -0.027892 Mulliken atomic spin densities: 1 1 Ag 0.587743 2 C 0.425457 3 O -0.013201 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Ag 1.338146 2 C 0.449481 3 O 0.212373 Sum of APT charges= 2.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 1.338146 2 C 0.449481 3 O 0.212373 Sum of APT charges= 2.00000 Electronic spatial extent (au): = 403.9535 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0221 Y= 0.0493 Z= 4.7098 Tot= 4.7101 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.8726 YY= -22.6015 ZZ= -5.7516 XY= 0.0084 XZ= 3.2661 YZ= 0.0611 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1307 YY= -5.8596 ZZ= 10.9903 XY= 0.0084 XZ= 3.2661 YZ= 0.0611 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.5821 YYY= 0.0680 ZZZ= -20.0330 XYY= -1.9214 XXY= 0.0276 XXZ= -18.2842 XZZ= 4.8442 YZZ= 0.1685 YYZ= -19.4479 XYZ= 0.0261 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.4836 YYYY= -15.3657 ZZZZ= -270.2026 XXXY= 0.0102 XXXZ= -31.8002 YYYX= 0.0080 YYYZ= 0.0684 ZZZX= -16.2259 ZZZY= 0.4341 XXYY= -7.3243 XXZZ= -61.9689 YYZZ= -62.6419 XXYZ= 0.0348 YYXZ= -10.7729 ZZXY= 0.0688 N-N= 7.370592458313D+01 E-N=-7.063268452836D+02 KE= 1.658860286499D+02 Exact polarizability: 11.910 0.014 10.275 7.314 0.064 42.971 Approx polarizability: 14.699 0.022 11.427 14.643 0.100 76.958 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00001 -0.00091 -0.00033 -0.00030 2 C(13) 0.45620 512.85653 182.99995 171.07052 3 O(17) -0.02771 16.79780 5.99387 5.60314 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.243449 -0.284278 0.527727 2 Atom -0.112858 -0.131424 0.244282 3 Atom -0.244857 -0.285058 0.529915 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000319 0.182033 -0.001425 2 Atom -0.000324 0.083493 -0.001459 3 Atom 0.001766 0.181315 0.007946 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.2843 6.168 2.201 2.057 -0.0094 0.9999 0.0039 1 Ag(107 Bbb -0.2843 6.167 2.201 2.057 0.9757 0.0100 -0.2187 Bcc 0.5685 -12.335 -4.402 -4.115 0.2188 -0.0017 0.9758 Baa -0.1314 -17.637 -6.293 -5.883 -0.0035 1.0000 0.0047 2 C(13) Bbb -0.1314 -17.634 -6.292 -5.882 0.9762 0.0044 -0.2169 Bcc 0.2628 35.271 12.586 11.765 0.2169 -0.0038 0.9762 Baa -0.2852 20.636 7.363 6.883 0.9757 0.0279 -0.2173 3 O(17) Bbb -0.2851 20.632 7.362 6.882 -0.0293 0.9996 -0.0032 Bcc 0.5703 -41.268 -14.726 -13.766 0.2171 0.0095 0.9761 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:21:25 2008, MaxMem= 1468006400 cpu: 2.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole = 8.69150295D-03 1.94131111D-02 1.85299284D+00 Polarizability= 1.19099392D+01 1.43336633D-02 1.02747420D+01 7.31403317D+00 6.41610302D-02 4.29709742D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000010603 0.002718267 -0.000019880 2 6 -0.000033101 0.000786621 -0.000035332 3 8 0.000043704 0.000274564 0.000055212 ------------------------------------------------------------------- Cartesian Forces: Max 0.002718267 RMS 0.000948153 Leave Link 716 at Mon Jun 2 10:21:26 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Leave Link 106 at Mon Jun 2 10:21:26 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 15 beta electrons nuclear repulsion energy 73.7059245831 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:21:26 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1119. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:21:27 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 73.8223056942 hartrees. Leave Link 303 at Mon Jun 2 10:21:27 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= 0.7545 Leave Link 401 at Mon Jun 2 10:21:27 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= -258.094876542364 DIIS: error= 9.38D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.094876542364 IErMin= 1 ErrMin= 9.38D-04 ErrMax= 9.38D-04 EMaxC= 1.00D-01 BMatC= 8.67D-05 BMatP= 8.67D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.38D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.354 Goal= None Shift= 0.000 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=5.34D-04 MaxDP=1.31D-02 OVMax= 2.10D-02 Cycle 2 Pass 1 IDiag 1: E= -258.094802394485 Delta-E= 0.000074147879 Rises=F Damp=F DIIS: error= 1.75D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -258.094876542364 IErMin= 1 ErrMin= 9.38D-04 ErrMax= 1.75D-03 EMaxC= 1.00D-01 BMatC= 6.53D-04 BMatP= 8.67D-05 IDIUse=3 WtCom= 1.93D-01 WtEn= 8.07D-01 Coeff-Com: 0.778D+00 0.222D+00 Coeff-En: 0.677D+00 0.323D+00 Coeff: 0.696D+00 0.304D+00 Gap= 0.354 Goal= None Shift= 0.000 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=2.61D-04 MaxDP=4.40D-03 DE= 7.41D-05 OVMax= 7.41D-03 Cycle 3 Pass 1 IDiag 1: E= -258.094944433504 Delta-E= -0.000142039020 Rises=F Damp=F DIIS: error= 5.33D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -258.094944433504 IErMin= 3 ErrMin= 5.33D-04 ErrMax= 5.33D-04 EMaxC= 1.00D-01 BMatC= 3.90D-05 BMatP= 8.67D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.33D-03 Coeff-Com: 0.262D+00 0.161D+00 0.578D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.260D+00 0.160D+00 0.580D+00 Gap= 0.353 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=9.72D-05 MaxDP=1.37D-03 DE=-1.42D-04 OVMax= 1.76D-03 Cycle 4 Pass 1 IDiag 1: E= -258.094945421946 Delta-E= -0.000000988441 Rises=F Damp=F DIIS: error= 4.69D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.094945421946 IErMin= 4 ErrMin= 4.69D-04 ErrMax= 4.69D-04 EMaxC= 1.00D-01 BMatC= 3.17D-05 BMatP= 3.90D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.69D-03 Coeff-Com: 0.381D-01 0.194D-01 0.460D+00 0.482D+00 Coeff-En: 0.000D+00 0.000D+00 0.477D+00 0.523D+00 Coeff: 0.379D-01 0.193D-01 0.460D+00 0.483D+00 Gap= 0.353 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=6.02D-05 MaxDP=1.61D-03 DE=-9.88D-07 OVMax= 1.78D-03 Cycle 5 Pass 1 IDiag 1: E= -258.094952711568 Delta-E= -0.000007289623 Rises=F Damp=F DIIS: error= 7.99D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.094952711568 IErMin= 5 ErrMin= 7.99D-05 ErrMax= 7.99D-05 EMaxC= 1.00D-01 BMatC= 8.20D-07 BMatP= 3.17D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-01-0.392D-01-0.922D-01 0.867D-01 0.106D+01 Coeff: -0.104D-01-0.392D-01-0.922D-01 0.867D-01 0.106D+01 Gap= 0.353 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=1.29D-04 DE=-7.29D-06 OVMax= 1.72D-04 Cycle 6 Pass 1 IDiag 1: E= -258.094952969019 Delta-E= -0.000000257450 Rises=F Damp=F DIIS: error= 1.77D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.094952969019 IErMin= 6 ErrMin= 1.77D-05 ErrMax= 1.77D-05 EMaxC= 1.00D-01 BMatC= 6.37D-08 BMatP= 8.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.719D-02-0.181D-01-0.750D-01-0.187D-03 0.222D+00 0.878D+00 Coeff: -0.719D-02-0.181D-01-0.750D-01-0.187D-03 0.222D+00 0.878D+00 Gap= 0.353 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=4.69D-06 MaxDP=7.25D-05 DE=-2.57D-07 OVMax= 8.05D-05 Cycle 7 Pass 1 IDiag 1: E= -258.094952996734 Delta-E= -0.000000027715 Rises=F Damp=F DIIS: error= 5.15D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.094952996734 IErMin= 7 ErrMin= 5.15D-06 ErrMax= 5.15D-06 EMaxC= 1.00D-01 BMatC= 2.18D-09 BMatP= 6.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-02 0.527D-02 0.220D-01-0.521D-02-0.131D+00-0.124D+00 Coeff-Com: 0.123D+01 Coeff: 0.208D-02 0.527D-02 0.220D-01-0.521D-02-0.131D+00-0.124D+00 Coeff: 0.123D+01 Gap= 0.353 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.92D-06 MaxDP=3.02D-05 DE=-2.77D-08 OVMax= 3.72D-05 Cycle 8 Pass 1 IDiag 1: E= -258.094953000093 Delta-E= -0.000000003360 Rises=F Damp=F DIIS: error= 2.60D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.094953000093 IErMin= 8 ErrMin= 2.60D-06 ErrMax= 2.60D-06 EMaxC= 1.00D-01 BMatC= 5.06D-10 BMatP= 2.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.393D-03-0.263D-03-0.369D-02 0.433D-02 0.690D-01-0.649D-01 Coeff-Com: -0.106D+01 0.205D+01 Coeff: -0.393D-03-0.263D-03-0.369D-02 0.433D-02 0.690D-01-0.649D-01 Coeff: -0.106D+01 0.205D+01 Gap= 0.353 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.77D-06 MaxDP=3.20D-05 DE=-3.36D-09 OVMax= 3.57D-05 Cycle 9 Pass 1 IDiag 1: E= -258.094953001327 Delta-E= -0.000000001234 Rises=F Damp=F DIIS: error= 3.80D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.094953001327 IErMin= 9 ErrMin= 3.80D-07 ErrMax= 3.80D-07 EMaxC= 1.00D-01 BMatC= 1.30D-11 BMatP= 5.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-03-0.479D-03-0.202D-02 0.337D-03 0.131D-01 0.882D-02 Coeff-Com: -0.121D+00 0.311D-01 0.107D+01 Coeff: -0.179D-03-0.479D-03-0.202D-02 0.337D-03 0.131D-01 0.882D-02 Coeff: -0.121D+00 0.311D-01 0.107D+01 Gap= 0.353 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.50D-07 MaxDP=4.35D-06 DE=-1.23D-09 OVMax= 5.57D-06 Cycle 10 Pass 1 IDiag 1: E= -258.094953001350 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 7.02D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -258.094953001350 IErMin=10 ErrMin= 7.02D-08 ErrMax= 7.02D-08 EMaxC= 1.00D-01 BMatC= 1.30D-12 BMatP= 1.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-04-0.134D-04 0.224D-03-0.178D-03-0.352D-02 0.179D-02 Coeff-Com: 0.518D-01-0.884D-01-0.253D-01 0.106D+01 Coeff: 0.212D-04-0.134D-04 0.224D-03-0.178D-03-0.352D-02 0.179D-02 Coeff: 0.518D-01-0.884D-01-0.253D-01 0.106D+01 Gap= 0.353 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.49D-08 MaxDP=3.61D-07 DE=-2.31D-11 OVMax= 7.20D-07 Cycle 11 Pass 1 IDiag 1: E= -258.094953001351 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.24D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -258.094953001351 IErMin=11 ErrMin= 1.24D-08 ErrMax= 1.24D-08 EMaxC= 1.00D-01 BMatC= 2.05D-14 BMatP= 1.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-06 0.863D-05-0.110D-04 0.359D-04 0.333D-03-0.392D-03 Coeff-Com: -0.625D-02 0.136D-01-0.149D-01-0.187D+00 0.119D+01 Coeff: -0.244D-06 0.863D-05-0.110D-04 0.359D-04 0.333D-03-0.392D-03 Coeff: -0.625D-02 0.136D-01-0.149D-01-0.187D+00 0.119D+01 Gap= 0.353 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=8.57D-09 MaxDP=1.30D-07 DE=-4.55D-13 OVMax= 3.64D-07 SCF Done: E(UB+HF-LYP) = -258.094953001 A.U. after 11 cycles Convg = 0.8572D-08 -V/T = 2.5559 S**2 = 0.7543 KE= 1.658776143677D+02 PE=-7.064057868884D+02 EE= 2.086109138252D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7543, after 0.7500 Leave Link 502 at Mon Jun 2 10:21:29 2008, MaxMem= 1468006400 cpu: 5.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 16 NBE= 15 NFC= 0 NFV= 0 NROrb= 40 NOA= 16 NOB= 15 NVA= 24 NVB= 25 Leave Link 801 at Mon Jun 2 10:21:29 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 3. Will process 4 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1119. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Mon Jun 2 10:21:30 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 10:21:31 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 3. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1468006374. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Mon Jun 2 10:21:33 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. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 7.08D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.118334D+02 2 0.000000D+00 0.102124D+02 3 0.723535D+01 0.000000D+00 0.424993D+02 Isotropic polarizability for W= 0.000000 21.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 10:21:35 2008, MaxMem= 1468006400 cpu: 3.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.79770 -10.89524 -4.28521 -2.94900 -2.90808 Alpha occ. eigenvalues -- -2.90807 -1.70170 -1.10321 -1.02602 -0.99829 Alpha occ. eigenvalues -- -0.99829 -0.97397 -0.97397 -0.96712 -0.96712 Alpha occ. eigenvalues -- -0.93855 Alpha virt. eigenvalues -- -0.58574 -0.56991 -0.56990 -0.40054 -0.40054 Alpha virt. eigenvalues -- -0.34296 -0.28407 -0.19401 -0.19401 -0.16654 Alpha virt. eigenvalues -- -0.11801 -0.11800 0.02246 0.04616 0.04617 Alpha virt. eigenvalues -- 0.09441 0.09441 0.17566 0.21838 0.30648 Alpha virt. eigenvalues -- 0.35121 0.35121 0.97631 1.92556 Beta occ. eigenvalues -- -19.79773 -10.88681 -4.26042 -2.90201 -2.89212 Beta occ. eigenvalues -- -2.89212 -1.69815 -1.06504 -0.99025 -0.99025 Beta occ. eigenvalues -- -0.98431 -0.96386 -0.96386 -0.95934 -0.95934 Beta virt. eigenvalues -- -0.81833 -0.57672 -0.55727 -0.55726 -0.39673 Beta virt. eigenvalues -- -0.39673 -0.33585 -0.28200 -0.19305 -0.19305 Beta virt. eigenvalues -- -0.16631 -0.11299 -0.11299 0.03842 0.05133 Beta virt. eigenvalues -- 0.05134 0.09604 0.09605 0.19066 0.22746 Beta virt. eigenvalues -- 0.31669 0.35031 0.35031 0.98082 1.92865 Condensed to atoms (all electrons): 1 2 3 1 Ag 17.443113 0.160538 0.005362 2 C 0.160538 4.874074 0.620358 3 O 0.005362 0.620358 7.110297 Mulliken atomic charges: 1 1 Ag 1.390987 2 C 0.345031 3 O 0.263982 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 1.390987 2 C 0.345031 3 O 0.263982 Sum of Mulliken charges= 2.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Ag 0.632902 -0.033183 0.000043 2 C -0.033183 0.435204 0.013722 3 O 0.000043 0.013722 -0.029268 Mulliken atomic spin densities: 1 1 Ag 0.599761 2 C 0.415743 3 O -0.015504 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Ag 1.360949 2 C 0.447593 3 O 0.191458 Sum of APT charges= 2.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 1.360949 2 C 0.447593 3 O 0.191458 Sum of APT charges= 2.00000 Electronic spatial extent (au): = 404.3517 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0129 Y= 0.0000 Z= 4.5044 Tot= 4.5044 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.8821 YY= -22.5977 ZZ= -6.2816 XY= 0.0000 XZ= 3.1825 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9616 YY= -5.6773 ZZ= 10.6389 XY= 0.0000 XZ= 3.1825 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.6265 YYY= 0.0000 ZZZ= -22.0138 XYY= -1.9331 XXY= 0.0000 XXZ= -18.4104 XZZ= 4.5285 YZZ= 0.0000 YYZ= -19.5208 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.5080 YYYY= -15.3574 ZZZZ= -276.9610 XXXY= 0.0000 XXXZ= -31.9154 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -17.3055 ZZZY= 0.0000 XXYY= -7.3261 XXZZ= -62.3298 YYZZ= -62.8231 XXYZ= 0.0000 YYXZ= -10.8011 ZZXY= 0.0000 N-N= 7.382230569417D+01 E-N=-7.064057871850D+02 KE= 1.658776143677D+02 Exact polarizability: 11.833 0.000 10.212 7.235 0.000 42.499 Approx polarizability: 14.583 0.000 11.374 14.340 0.000 75.458 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00000 -0.00088 -0.00032 -0.00029 2 C(13) 0.45088 506.87619 180.86602 169.07570 3 O(17) -0.02693 16.32282 5.82439 5.44471 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.247124 -0.288366 0.535491 2 Atom -0.108931 -0.126695 0.235625 3 Atom -0.234364 -0.273779 0.508143 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.184362 0.000000 2 Atom 0.000000 0.080226 0.000000 3 Atom 0.000000 0.175554 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.2884 6.257 2.233 2.087 0.9759 0.0000 -0.2184 1 Ag(107 Bbb -0.2884 6.257 2.233 2.087 0.0000 1.0000 0.0000 Bcc 0.5767 -12.513 -4.465 -4.174 0.2184 0.0000 0.9759 Baa -0.1267 -17.001 -6.066 -5.671 0.9764 0.0000 -0.2162 2 C(13) Bbb -0.1267 -17.001 -6.066 -5.671 0.0000 1.0000 0.0000 Bcc 0.2534 34.002 12.133 11.342 0.2162 0.0000 0.9764 Baa -0.2738 19.810 7.069 6.608 0.9757 0.0000 -0.2191 3 O(17) Bbb -0.2738 19.810 7.069 6.608 0.0000 1.0000 0.0000 Bcc 0.5476 -39.621 -14.138 -13.216 0.2191 0.0000 0.9757 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:21:35 2008, MaxMem= 1468006400 cpu: 1.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-5.07296800D-03-7.00141834D-14 1.77215868D+00 Polarizability= 1.18334356D+01 8.91793540D-11 1.02123692D+01 7.23535249D+00-3.80402011D-10 4.24993388D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000106743 0.000000000 -0.002237291 2 6 -0.000076903 0.000000000 -0.001001391 3 8 -0.000029840 0.000000000 -0.000540771 ------------------------------------------------------------------- Cartesian Forces: Max 0.002237291 RMS 0.000837913 Leave Link 716 at Mon Jun 2 10:21:36 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Leave Link 106 at Mon Jun 2 10:21:36 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 15 beta electrons nuclear repulsion energy 73.7059245831 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:21:36 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1119. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:21:37 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 73.5895434721 hartrees. Leave Link 303 at Mon Jun 2 10:21:37 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7545 Leave Link 401 at Mon Jun 2 10:21:37 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= -258.101879610341 DIIS: error= 9.38D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.101879610341 IErMin= 1 ErrMin= 9.38D-04 ErrMax= 9.38D-04 EMaxC= 1.00D-01 BMatC= 8.67D-05 BMatP= 8.67D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.38D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.344 Goal= None Shift= 0.000 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=5.51D-04 MaxDP=1.36D-02 OVMax= 2.17D-02 Cycle 2 Pass 1 IDiag 1: E= -258.101792973526 Delta-E= 0.000086636815 Rises=F Damp=F DIIS: error= 1.84D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -258.101879610341 IErMin= 1 ErrMin= 9.38D-04 ErrMax= 1.84D-03 EMaxC= 1.00D-01 BMatC= 7.09D-04 BMatP= 8.67D-05 IDIUse=3 WtCom= 1.89D-01 WtEn= 8.11D-01 Coeff-Com: 0.786D+00 0.214D+00 Coeff-En: 0.692D+00 0.308D+00 Coeff: 0.710D+00 0.290D+00 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.69D-04 MaxDP=4.70D-03 DE= 8.66D-05 OVMax= 8.02D-03 Cycle 3 Pass 1 IDiag 1: E= -258.101948438475 Delta-E= -0.000155464948 Rises=F Damp=F DIIS: error= 5.02D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -258.101948438475 IErMin= 3 ErrMin= 5.02D-04 ErrMax= 5.02D-04 EMaxC= 1.00D-01 BMatC= 3.61D-05 BMatP= 8.67D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.02D-03 Coeff-Com: 0.274D+00 0.147D+00 0.579D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.272D+00 0.147D+00 0.581D+00 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=9.78D-05 MaxDP=1.46D-03 DE=-1.55D-04 OVMax= 1.88D-03 Cycle 4 Pass 1 IDiag 1: E= -258.101948791828 Delta-E= -0.000000353353 Rises=F Damp=F DIIS: error= 4.80D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.101948791828 IErMin= 4 ErrMin= 4.80D-04 ErrMax= 4.80D-04 EMaxC= 1.00D-01 BMatC= 3.31D-05 BMatP= 3.61D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.80D-03 Coeff-Com: 0.399D-01 0.884D-02 0.465D+00 0.486D+00 Coeff-En: 0.000D+00 0.000D+00 0.492D+00 0.508D+00 Coeff: 0.397D-01 0.879D-02 0.465D+00 0.486D+00 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=6.07D-05 MaxDP=1.63D-03 DE=-3.53D-07 OVMax= 1.71D-03 Cycle 5 Pass 1 IDiag 1: E= -258.101956323910 Delta-E= -0.000007532082 Rises=F Damp=F DIIS: error= 8.27D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.101956323910 IErMin= 5 ErrMin= 8.27D-05 ErrMax= 8.27D-05 EMaxC= 1.00D-01 BMatC= 8.63D-07 BMatP= 3.31D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-01-0.374D-01-0.859D-01 0.919D-01 0.104D+01 Coeff: -0.103D-01-0.374D-01-0.859D-01 0.919D-01 0.104D+01 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=1.26D-04 DE=-7.53D-06 OVMax= 1.76D-04 Cycle 6 Pass 1 IDiag 1: E= -258.101956589137 Delta-E= -0.000000265227 Rises=F Damp=F DIIS: error= 1.88D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.101956589137 IErMin= 6 ErrMin= 1.88D-05 ErrMax= 1.88D-05 EMaxC= 1.00D-01 BMatC= 7.29D-08 BMatP= 8.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.768D-02-0.171D-01-0.785D-01-0.800D-03 0.220D+00 0.884D+00 Coeff: -0.768D-02-0.171D-01-0.785D-01-0.800D-03 0.220D+00 0.884D+00 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.91D-06 MaxDP=7.63D-05 DE=-2.65D-07 OVMax= 8.63D-05 Cycle 7 Pass 1 IDiag 1: E= -258.101956619770 Delta-E= -0.000000030632 Rises=F Damp=F DIIS: error= 4.97D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.101956619770 IErMin= 7 ErrMin= 4.97D-06 ErrMax= 4.97D-06 EMaxC= 1.00D-01 BMatC= 2.04D-09 BMatP= 7.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-02 0.425D-02 0.196D-01-0.451D-02-0.115D+00-0.113D+00 Coeff-Com: 0.121D+01 Coeff: 0.192D-02 0.425D-02 0.196D-01-0.451D-02-0.115D+00-0.113D+00 Coeff: 0.121D+01 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=2.84D-05 DE=-3.06D-08 OVMax= 3.46D-05 Cycle 8 Pass 1 IDiag 1: E= -258.101956622821 Delta-E= -0.000000003051 Rises=F Damp=F DIIS: error= 2.60D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.101956622821 IErMin= 8 ErrMin= 2.60D-06 ErrMax= 2.60D-06 EMaxC= 1.00D-01 BMatC= 4.88D-10 BMatP= 2.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.393D-03-0.157D-03-0.328D-02 0.433D-02 0.647D-01-0.574D-01 Coeff-Com: -0.112D+01 0.211D+01 Coeff: -0.393D-03-0.157D-03-0.328D-02 0.433D-02 0.647D-01-0.574D-01 Coeff: -0.112D+01 0.211D+01 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.76D-06 MaxDP=3.22D-05 DE=-3.05D-09 OVMax= 3.66D-05 Cycle 9 Pass 1 IDiag 1: E= -258.101956624050 Delta-E= -0.000000001229 Rises=F Damp=F DIIS: error= 3.89D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.101956624050 IErMin= 9 ErrMin= 3.89D-07 ErrMax= 3.89D-07 EMaxC= 1.00D-01 BMatC= 1.42D-11 BMatP= 4.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-03-0.399D-03-0.189D-02 0.290D-03 0.123D-01 0.874D-02 Coeff-Com: -0.126D+00 0.221D-01 0.108D+01 Coeff: -0.176D-03-0.399D-03-0.189D-02 0.290D-03 0.123D-01 0.874D-02 Coeff: -0.126D+00 0.221D-01 0.108D+01 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.72D-07 MaxDP=4.91D-06 DE=-1.23D-09 OVMax= 5.75D-06 Cycle 10 Pass 1 IDiag 1: E= -258.101956624076 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 6.86D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -258.101956624076 IErMin=10 ErrMin= 6.86D-08 ErrMax= 6.86D-08 EMaxC= 1.00D-01 BMatC= 1.14D-12 BMatP= 1.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-04-0.143D-04 0.209D-03-0.171D-03-0.320D-02 0.136D-02 Coeff-Com: 0.536D-01-0.894D-01-0.202D-01 0.106D+01 Coeff: 0.211D-04-0.143D-04 0.209D-03-0.171D-03-0.320D-02 0.136D-02 Coeff: 0.536D-01-0.894D-01-0.202D-01 0.106D+01 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.35D-08 MaxDP=3.62D-07 DE=-2.64D-11 OVMax= 6.26D-07 Cycle 11 Pass 1 IDiag 1: E= -258.101956624077 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.20D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -258.101956624077 IErMin=11 ErrMin= 1.20D-08 ErrMax= 1.20D-08 EMaxC= 1.00D-01 BMatC= 2.78D-14 BMatP= 1.14D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-06 0.939D-05-0.933D-05 0.411D-04 0.321D-03-0.378D-03 Coeff-Com: -0.726D-02 0.162D-01-0.196D-01-0.235D+00 0.125D+01 Coeff: -0.104D-06 0.939D-05-0.933D-05 0.411D-04 0.321D-03-0.378D-03 Coeff: -0.726D-02 0.162D-01-0.196D-01-0.235D+00 0.125D+01 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=8.34D-09 MaxDP=1.52D-07 DE=-6.25D-13 OVMax= 2.75D-07 SCF Done: E(UB+HF-LYP) = -258.101956624 A.U. after 11 cycles Convg = 0.8336D-08 -V/T = 2.5558 S**2 = 0.7547 KE= 1.658946786249D+02 PE=-7.062484302918D+02 EE= 2.086622515708D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Leave Link 502 at Mon Jun 2 10:21:39 2008, MaxMem= 1468006400 cpu: 5.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 16 NBE= 15 NFC= 0 NFV= 0 NROrb= 40 NOA= 16 NOB= 15 NVA= 24 NVB= 25 Leave Link 801 at Mon Jun 2 10:21:39 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 3. Will process 4 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1119. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Mon Jun 2 10:21:40 2008, MaxMem= 1468006400 cpu: 2.0 (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 10:21:41 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 10:21:43 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. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 9.87D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.119894D+02 2 0.000000D+00 0.103408D+02 3 0.738666D+01 0.000000D+00 0.434310D+02 Isotropic polarizability for W= 0.000000 21.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 10:21:45 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 -- -19.78859 -10.88580 -4.27641 -2.93944 -2.90003 Alpha occ. eigenvalues -- -2.90003 -1.69066 -1.09440 -1.01493 -0.99003 Alpha occ. eigenvalues -- -0.99003 -0.96696 -0.96696 -0.95624 -0.95624 Alpha occ. eigenvalues -- -0.92993 Alpha virt. eigenvalues -- -0.58462 -0.55982 -0.55982 -0.39902 -0.39902 Alpha virt. eigenvalues -- -0.34262 -0.27100 -0.19242 -0.19239 -0.17923 Alpha virt. eigenvalues -- -0.11029 -0.11029 0.03180 0.04948 0.04949 Alpha virt. eigenvalues -- 0.10045 0.10046 0.18366 0.23480 0.31556 Alpha virt. eigenvalues -- 0.36508 0.36509 0.98616 1.93401 Beta occ. eigenvalues -- -19.78849 -10.87699 -4.25277 -2.89458 -2.88487 Beta occ. eigenvalues -- -2.88486 -1.68673 -1.05369 -0.98196 -0.98196 Beta occ. eigenvalues -- -0.97378 -0.95316 -0.95316 -0.95295 -0.95294 Beta virt. eigenvalues -- -0.81137 -0.57566 -0.54677 -0.54677 -0.39512 Beta virt. eigenvalues -- -0.39512 -0.33516 -0.26881 -0.19157 -0.19156 Beta virt. eigenvalues -- -0.17902 -0.10491 -0.10490 0.04867 0.05457 Beta virt. eigenvalues -- 0.05457 0.10215 0.10216 0.20069 0.24261 Beta virt. eigenvalues -- 0.32594 0.36412 0.36412 0.99078 1.93715 Condensed to atoms (all electrons): 1 2 3 1 Ag 17.471880 0.158409 0.005796 2 C 0.158409 4.877853 0.614856 3 O 0.005796 0.614856 7.092143 Mulliken atomic charges: 1 1 Ag 1.363915 2 C 0.348881 3 O 0.287204 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 1.363915 2 C 0.348881 3 O 0.287204 Sum of Mulliken charges= 2.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Ag 0.606604 -0.030990 0.000001 2 C -0.030990 0.450360 0.015627 3 O 0.000001 0.015627 -0.026242 Mulliken atomic spin densities: 1 1 Ag 0.575616 2 C 0.434997 3 O -0.010613 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Ag 1.315217 2 C 0.451529 3 O 0.233254 Sum of APT charges= 2.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 1.315217 2 C 0.451529 3 O 0.233254 Sum of APT charges= 2.00000 Electronic spatial extent (au): = 403.5520 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0574 Y= 0.0000 Z= 4.9172 Tot= 4.9176 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.8632 YY= -22.6051 ZZ= -5.2175 XY= 0.0000 XZ= 3.3503 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3013 YY= -6.0431 ZZ= 11.3444 XY= 0.0000 XZ= 3.3503 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.5375 YYY= 0.0000 ZZZ= -18.0359 XYY= -1.9097 XXY= 0.0000 XXZ= -18.1572 XZZ= 5.1625 YZZ= 0.0000 YYZ= -19.3744 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.4593 YYYY= -15.3728 ZZZZ= -263.3911 XXXY= 0.0000 XXXZ= -31.6846 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -15.1377 ZZZY= 0.0000 XXYY= -7.3223 XXZZ= -61.6064 YYZZ= -62.4601 XXYZ= 0.0000 YYXZ= -10.7447 ZZXY= 0.0000 N-N= 7.358954347209D+01 E-N=-7.062484299485D+02 KE= 1.658946786249D+02 Exact polarizability: 11.989 0.000 10.341 7.387 0.000 43.431 Approx polarizability: 14.815 0.000 11.481 14.942 0.000 78.455 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00001 -0.00095 -0.00034 -0.00032 2 C(13) 0.46104 518.29591 184.94086 172.88491 3 O(17) -0.02831 17.15878 6.12268 5.72355 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.239734 -0.280058 0.519792 2 Atom -0.116881 -0.136273 0.253154 3 Atom -0.255691 -0.296892 0.552583 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.179623 0.000000 2 Atom 0.000000 0.086902 0.000000 3 Atom 0.000000 0.187077 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.2801 6.077 2.168 2.027 0.9757 0.0000 -0.2191 1 Ag(107 Bbb -0.2801 6.076 2.168 2.027 0.0000 1.0000 0.0000 Bcc 0.5601 -12.153 -4.336 -4.054 0.2191 0.0000 0.9757 Baa -0.1363 -18.287 -6.525 -6.100 0.9760 0.0000 -0.2178 2 C(13) Bbb -0.1363 -18.287 -6.525 -6.100 0.0000 1.0000 0.0000 Bcc 0.2725 36.573 13.050 12.199 0.2178 0.0000 0.9760 Baa -0.2969 21.483 7.666 7.166 0.0000 1.0000 0.0000 3 O(17) Bbb -0.2969 21.483 7.666 7.166 0.9766 0.0000 -0.2151 Bcc 0.5938 -42.966 -15.331 -14.332 0.2151 0.0000 0.9766 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:21:46 2008, MaxMem= 1468006400 cpu: 2.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole = 2.25717063D-02-1.73889023D-14 1.93458526D+00 Polarizability= 1.19894228D+01-4.13437799D-11 1.03407814D+01 7.38665792D+00 2.21384125D-09 4.34310400D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000136041 0.000000000 0.002116125 2 6 0.000005914 0.000000000 0.000930648 3 8 0.000130127 0.000000000 0.000732679 ------------------------------------------------------------------- Cartesian Forces: Max 0.002116125 RMS 0.000810787 Leave Link 716 at Mon Jun 2 10:21:46 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= 1.47D-04 Max difference between off-diagonal Polarizability IMax= 1 JMax= 3 EMax= 1.31D-03 Max difference between analytic and numerical Polarizability IMax= 6 EMax= 7.81D-03 Max difference between off-diagonal HyperPolarizability IMax= 1 JMax= 3 KMax= 3 EMax= 2.60D-02 Final packed hyperpolarizability: K= 1 block: 1 1 -0.244045D+02 K= 2 block: 1 2 1 0.000000D+00 2 -0.758476D+01 0.000000D+00 K= 3 block: 1 2 3 1 -0.412625D+02 2 0.000000D+00 -0.339605D+02 3 -0.400424D+02 0.000000D+00 -0.246518D+03 Max difference between off-diagonal Polar Derivs IMax= 1 JMax= 3 KMax= 9 EMax= 3.50D-03 Leave Link 106 at Mon Jun 2 10:21:46 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 8.67787124D-03 6.31984030D-14 1.85293198D+00 Polarizability= 1.19092639D+01 4.70638907D-06 1.02739877D+01 7.31343466D+00-6.45992488D-06 4.29684156D+01 HyperPolar =-2.44044817D+01 1.13466089D-07-7.58475668D+00 8.61174084D-07-4.12624617D+01 1.08279653D-07 -3.39605032D+01-4.00423511D+01-6.83394515D-07 -2.46517515D+02 Full mass-weighted force constant matrix: Low frequencies --- -6.7101 0.0005 0.0005 0.0007 9.5912 235.8117 Low frequencies --- 260.7177 260.9147 2187.6057 Diagonal vibrational polarizability: 2.1387910 0.0000000 4.0586119 Diagonal vibrational hyperpolarizability: 8.3628242 -0.0000004 214.2151009 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 -- 235.8021 260.7177 2187.6057 Red. masses -- 17.1478 12.9070 13.3812 Frc consts -- 0.5618 0.5169 37.7296 IR Inten -- 8.5983 5.0964 3.2345 Raman Activ -- 25.7822 0.4070 29.0885 Depolar (P) -- 0.3159 0.6198 0.1439 Depolar (U) -- 0.4801 0.7653 0.2516 Atom AN X Y Z X Y Z X Y Z 1 47 0.04 0.00 0.18 -0.03 0.00 0.02 0.00 0.00 0.00 2 6 -0.21 0.00 -0.65 0.87 0.00 -0.23 0.18 0.00 0.79 3 8 -0.12 0.00 -0.70 -0.44 0.00 0.06 -0.13 0.00 -0.57 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 47 and mass 106.90509 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Molecular mass: 134.90000 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 0.00004 676.41353 676.41357 X 0.21821 0.97590 0.00000 Y 0.00000 0.00000 1.00000 Z 0.97590 -0.21821 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) ************ 0.12805 0.12805 Rotational constants (GHZ): ************ 2.66810 2.66810 Zero-point vibrational energy 16054.6 (Joules/Mol) 3.83715 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 339.27 375.11 3147.47 (Kelvin) Zero-point correction= 0.006115 (Hartree/Particle) Thermal correction to Energy= 0.009926 Thermal correction to Enthalpy= 0.010870 Thermal correction to Gibbs Free Energy= -0.015827 Sum of electronic and zero-point Energies= -258.092263 Sum of electronic and thermal Energies= -258.088452 Sum of electronic and thermal Enthalpies= -258.087508 Sum of electronic and thermal Free Energies= -258.114205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.229 9.498 56.189 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.610 Rotational 0.889 2.981 10.710 Vibrational 4.451 3.536 3.492 Vibration 1 0.655 1.786 1.834 Vibration 2 0.669 1.745 1.657 Q Log10(Q) Ln(Q) Total Bot 0.190524D+08 7.279950 16.762703 Total V=0 0.123765D+11 10.092597 23.239063 Vib (Bot) 0.316494D-02 -2.499634 -5.755621 Vib (Bot) 1 0.833127D+00 -0.079289 -0.182569 Vib (Bot) 2 0.744725D+00 -0.128004 -0.294740 Vib (V=0) 0.205595D+01 0.313013 0.720739 Vib (V=0) 1 0.147165D+01 0.167804 0.386383 Vib (V=0) 2 0.139700D+01 0.145198 0.334330 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.615847D+08 7.789473 17.935925 Rotational 0.488743D+02 1.689081 3.889252 Ag1CORamp2 IR Spectrum 2 1 2 2 8 6 3 8 1 6 X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X Ag1CORamp2 Raman Spectrum 2 1 2 2 8 6 3 8 1 6 X X X X X X X X X X X X X X X X X 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 -0.000010493 0.000000000 -0.000019354 2 6 -0.000032030 0.000000000 -0.000030554 3 8 0.000042523 0.000000000 0.000049908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049908 RMS 0.000027372 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.457984D-02 2 0.000000D+00 0.286667D-02 3 0.914092D-02 0.000000D+00 0.460560D-01 4 -0.100981D-01 0.000000D+00 -0.105021D-01 0.823191D-01 5 0.000000D+00 -0.806982D-02 0.000000D+00 0.000000D+00 0.231928D-01 6 -0.105538D-01 0.000000D+00 -0.574930D-01 0.266845D+00 0.000000D+00 7 0.551823D-02 0.000000D+00 0.136116D-02 -0.722210D-01 0.000000D+00 8 0.000000D+00 0.520315D-02 0.000000D+00 0.000000D+00 -0.151230D-01 9 0.141284D-02 0.000000D+00 0.114370D-01 -0.256343D+00 0.000000D+00 6 7 8 9 6 0.122442D+01 7 -0.256291D+00 0.667028D-01 8 0.000000D+00 0.000000D+00 0.991983D-02 9 -0.116693D+01 0.254930D+00 0.000000D+00 0.115549D+01 Force constants in internal coordinates: 1 2 3 1 0.479740D-01 2 -0.117462D-01 0.121222D+01 3 0.736519D-03 0.179456D-03 0.467054D-01 Leave Link 716 at Mon Jun 2 10:21:47 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000057960 RMS 0.000042225 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 0.04797 R2 -0.01175 1.21222 A1 0.00074 0.00018 0.04671 Eigenvalues --- 0.04634 0.04822 1.21234 Angle between quadratic step and forces= 49.27 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00059268 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15360 0.00002 0.00000 0.00044 0.00044 4.15404 R2 2.16265 0.00006 0.00000 0.00005 0.00005 2.16271 A1 3.14009 0.00004 0.00000 0.00083 0.00083 3.14093 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.000718 0.001800 YES RMS Displacement 0.000593 0.001200 YES Predicted change in Energy=-2.253526D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.198 -DE/DX = 0.0 ! ! R2 R(2,3) 1.1444 -DE/DX = 0.0001 ! ! A1 A(1,2,3) 179.9141 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:21:47 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+,2)\ZNAMESKI\02-Jun -2008\0\\#P Geom=AllCheck Guess=Read SCRF=Check GenChk UB3LYP/LANL2DZ Freq\\Ag1CORamp2\\2,2\Ag,-0.1506791317,0.,-0.1931700356\C,0.3297957705 ,0.,1.9516627844\O,0.5782907419,0.,3.0687854992\\Version=IA64L-G03RevE .01\HF=-258.0983781\S2=0.754471\S2-1=0.\S2A=0.750015\RMSD=3.239e-09\RM SF=2.737e-05\ZeroPoint=0.0061149\Thermal=0.009926\Dipole=-0.4199117,0. ,-1.8795669\DipoleDeriv=1.4239597,-0.0000004,-0.0640934,0.000001,1.438 5356,-0.0000003,-0.0643289,0.0000002,1.1519888,0.4212733,0.,0.0217861, -0.000001,0.416169,0.0000004,0.0214808,-0.0000002,0.5111736,0.154767,0 .0000004,0.0423073,0.,0.1452955,0.,0.0428481,0.,0.3368375\Polar=11.909 2639,0.0000047,10.2739877,7.3134347,-0.0000065,42.9684156\PolarDeriv=- 3.0254839,0.,-0.0654866,-6.8617378,0.,-2.3269193,0.,-1.4241757,0.,0.,- 6.357378,0.,-0.7984162,0.,-0.2921445,-3.6830386,0.,-23.080534,0.718529 ,0.,-0.5969047,2.7663558,0.,-1.9434847,0.,0.6923205,0.,0.,3.068957,0., -2.9923954,0.,-2.6854211,-0.6798749,-0.0000002,-2.712943,2.3069549,0., 0.6623913,4.0953821,0.,4.270404,0.,0.7318552,0.,0.,3.288421,0.,3.79081 16,0.,2.9775656,4.3629135,0.0000003,25.793477\HyperPolar=-24.4044817,0 .0000001,-7.5847567,0.0000009,-41.2624617,0.0000001,-33.9605032,-40.04 23511,-0.0000007,-246.5175153\PG=CS [SG(C1Ag1O1)]\NImag=0\\0.00457984, 0.,0.00286667,0.00914092,0.,0.04605601,-0.01009807,0.00000006,-0.01050 208,0.08231911,0.00000003,-0.00806982,0.00000002,-0.00000008,0.0231928 0,-0.01055376,0.00000004,-0.05749298,0.26684466,-0.00000005,1.22441816 ,0.00551823,-0.00000006,0.00136116,-0.07222104,0.00000006,-0.25629090, 0.06670280,-0.00000003,0.00520315,0.,0.00000003,-0.01512298,0.,0.,0.00 991983,0.00141284,-0.00000003,0.01143697,-0.25634258,0.00000003,-1.166 92519,0.25492975,0.,1.15548822\\0.00001049,0.,0.00001935,0.00003203,0. ,0.00003055,-0.00004252,0.,-0.00004991\\\@ I DON'T PRETEND TO UNDERSTAND THE UNIVERSE -- IT'S A GREAT DEAL BIGGER THAN I AM. -- ATTR. TO WILLIAM ALLINGHAM (1828-89) Job cpu time: 0 days 0 hours 1 minutes 4.7 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 03 at Mon Jun 2 10:21:48 2008.