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/356763/Gau-6840.inp -scrdir=/scratch/batch/356763/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 6841. 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=Ag1CONBOm2.chk %mem=1400MW %nproc=4 Will use up to 4 processors via shared memory. ------------------------------------------------------ #P B3LYP/LANL2DZ Opt Pop(Full,NBOread,SaveNBOs) nosymm ------------------------------------------------------ 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; 6/7=3,28=1,40=1,73=1/1,7; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110,15=1/2; 6/7=3,19=2,28=1,40=1,73=1/1,7; 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; 6/7=3,19=2,28=1,40=1,73=1/1,7; 99/9=1/99; Leave Link 1 at Mon Jun 2 10:20:38 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ---------- Ag1CONBOm2 ---------- Symbolic Z-matrix: Charge = -2 Multiplicity = 2 Ag 0 x1 y1 z1 C 0 x2 y2 z2 O 0 x3 y3 z3 Variables: x1 -2.19936 y1 1.15699 z1 -0.92015 x2 -1.52843 y2 -0.01828 z2 0.4965 x3 -0.81381 y3 -0.94985 z3 0.64215 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 10:20:40 2008, MaxMem= 1468006400 cpu: 0.5 (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 10:20:40 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 -2.199361 1.156995 -0.920151 2 6 0 -1.528432 -0.018276 0.496504 3 8 0 -0.813814 -0.949849 0.642148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 1.959163 0.000000 3 O 2.966363 1.183097 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): 222.9636091 3.4202061 3.3685336 Leave Link 202 at Mon Jun 2 10:20:42 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 18 alpha electrons 17 beta electrons nuclear repulsion energy 79.3769981642 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 10:20:43 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 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 10:20:43 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 10:20:44 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 1608.78209235771 of initial guess= 0.7500 Leave Link 401 at Mon Jun 2 10:20:44 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 35520 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2554784. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467149272 LenX=1467149272 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -258.302534562993 DIIS: error= 2.01D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.302534562993 IErMin= 1 ErrMin= 2.01D-01 ErrMax= 2.01D-01 EMaxC= 1.00D-01 BMatC= 2.34D+00 BMatP= 2.34D+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= -0.096 Goal= None Shift= 0.000 Gap= 0.258 Goal= None Shift= 0.000 GapD= -0.096 DampG=0.250 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=9.23D-02 MaxDP=1.45D+00 OVMax= 8.74D-01 Cycle 2 Pass 1 IDiag 1: E= -258.438218424480 Delta-E= -0.135683861487 Rises=F Damp=T DIIS: error= 1.75D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.438218424480 IErMin= 2 ErrMin= 1.75D-01 ErrMax= 1.75D-01 EMaxC= 1.00D-01 BMatC= 1.16D+00 BMatP= 2.34D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: -0.110D+01 0.210D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.019 Goal= None Shift= 0.000 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.08D-02 MaxDP=6.54D-01 DE=-1.36D-01 OVMax= 8.43D-01 Cycle 3 Pass 1 IDiag 1: E= -258.383817562270 Delta-E= 0.054400862209 Rises=F Damp=F DIIS: error= 8.37D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -258.438218424480 IErMin= 3 ErrMin= 8.37D-02 ErrMax= 8.37D-02 EMaxC= 1.00D-01 BMatC= 1.37D+00 BMatP= 1.16D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.466D+00 0.978D-02 0.524D+00 Coeff: 0.466D+00 0.978D-02 0.524D+00 Gap= 0.020 Goal= None Shift= 0.000 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=4.02D-02 MaxDP=5.46D-01 DE= 5.44D-02 OVMax= 5.11D-01 Cycle 4 Pass 1 IDiag 1: E= -258.810707396417 Delta-E= -0.426889834147 Rises=F Damp=F DIIS: error= 4.76D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.810707396417 IErMin= 4 ErrMin= 4.76D-02 ErrMax= 4.76D-02 EMaxC= 1.00D-01 BMatC= 4.11D-01 BMatP= 1.16D+00 IDIUse=3 WtCom= 5.24D-01 WtEn= 4.76D-01 Coeff-Com: 0.658D+00-0.636D+00 0.392D+00 0.586D+00 Coeff-En: 0.000D+00 0.000D+00 0.906D-01 0.909D+00 Coeff: 0.345D+00-0.333D+00 0.249D+00 0.740D+00 Gap= 0.048 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.80D-02 MaxDP=1.86D-01 DE=-4.27D-01 OVMax= 2.40D-01 Cycle 5 Pass 1 IDiag 1: E= -258.775855369695 Delta-E= 0.034852026723 Rises=F Damp=F DIIS: error= 5.83D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -258.810707396417 IErMin= 4 ErrMin= 4.76D-02 ErrMax= 5.83D-02 EMaxC= 1.00D-01 BMatC= 5.80D-01 BMatP= 4.11D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.554D+00 0.446D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.554D+00 0.446D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.21D-02 MaxDP=1.57D-01 DE= 3.49D-02 OVMax= 2.17D-01 Cycle 6 Pass 1 IDiag 1: E= -258.888696475276 Delta-E= -0.112841105581 Rises=F Damp=F DIIS: error= 1.32D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.888696475276 IErMin= 6 ErrMin= 1.32D-02 ErrMax= 1.32D-02 EMaxC= 1.00D-01 BMatC= 4.34D-02 BMatP= 4.11D-01 IDIUse=3 WtCom= 8.68D-01 WtEn= 1.32D-01 EnCoef did 4 forward-backward iterations Coeff-Com: 0.320D-01-0.390D-01-0.282D-01 0.317D+00 0.250D+00 0.468D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.164D+00 0.114D+00 0.722D+00 Coeff: 0.278D-01-0.339D-01-0.245D-01 0.297D+00 0.232D+00 0.502D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.05D-02 MaxDP=1.71D-01 DE=-1.13D-01 OVMax= 2.08D-01 Cycle 7 Pass 1 IDiag 1: E= -258.903301801548 Delta-E= -0.014605326273 Rises=F Damp=F DIIS: error= 9.89D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.903301801548 IErMin= 7 ErrMin= 9.89D-03 ErrMax= 9.89D-03 EMaxC= 1.00D-01 BMatC= 1.44D-02 BMatP= 4.34D-02 IDIUse=3 WtCom= 9.01D-01 WtEn= 9.89D-02 Coeff-Com: -0.105D-01 0.135D-01-0.399D-01 0.530D-01 0.309D-01 0.459D+00 Coeff-Com: 0.494D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.314D+00 Coeff-En: 0.686D+00 Coeff: -0.942D-02 0.122D-01-0.359D-01 0.478D-01 0.279D-01 0.445D+00 Coeff: 0.513D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.74D-03 MaxDP=6.49D-02 DE=-1.46D-02 OVMax= 9.16D-02 Cycle 8 Pass 1 IDiag 1: E= -258.910322070045 Delta-E= -0.007020268497 Rises=F Damp=F DIIS: error= 1.57D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.910322070045 IErMin= 8 ErrMin= 1.57D-03 ErrMax= 1.57D-03 EMaxC= 1.00D-01 BMatC= 5.41D-04 BMatP= 1.44D-02 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.57D-02 Coeff-Com: -0.129D-01 0.141D-01-0.471D-02 0.385D-02 0.654D-02 0.105D+00 Coeff-Com: 0.251D+00 0.637D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.696D-02 0.993D+00 Coeff: -0.127D-01 0.139D-01-0.464D-02 0.379D-02 0.644D-02 0.103D+00 Coeff: 0.248D+00 0.642D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.74D-04 MaxDP=3.69D-03 DE=-7.02D-03 OVMax= 1.06D-02 Cycle 9 Pass 1 IDiag 1: E= -258.910533237752 Delta-E= -0.000211167706 Rises=F Damp=F DIIS: error= 2.81D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.910533237752 IErMin= 9 ErrMin= 2.81D-04 ErrMax= 2.81D-04 EMaxC= 1.00D-01 BMatC= 8.97D-06 BMatP= 5.41D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.81D-03 Coeff-Com: 0.879D-03-0.882D-03-0.392D-03 0.202D-03-0.287D-02-0.539D-02 Coeff-Com: -0.172D-01-0.157D-01 0.104D+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: 0.877D-03-0.880D-03-0.391D-03 0.201D-03-0.286D-02-0.538D-02 Coeff: -0.172D-01-0.156D-01 0.104D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.42D-04 MaxDP=7.72D-03 DE=-2.11D-04 OVMax= 1.06D-02 Cycle 10 Pass 1 IDiag 1: E= -258.910547798436 Delta-E= -0.000014560684 Rises=F Damp=F DIIS: error= 1.56D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -258.910547798436 IErMin=10 ErrMin= 1.56D-04 ErrMax= 1.56D-04 EMaxC= 1.00D-01 BMatC= 5.10D-06 BMatP= 8.97D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03 Coeff-Com: 0.190D-02-0.208D-02 0.635D-03-0.706D-03-0.499D-03-0.197D-01 Coeff-Com: -0.237D-01-0.611D-01 0.357D-01 0.107D+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 0.000D+00 0.100D+01 Coeff: 0.190D-02-0.208D-02 0.634D-03-0.705D-03-0.498D-03-0.197D-01 Coeff: -0.237D-01-0.610D-01 0.357D-01 0.107D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.50D-04 MaxDP=4.72D-03 DE=-1.46D-05 OVMax= 6.31D-03 Cycle 11 Pass 1 IDiag 1: E= -258.910554215455 Delta-E= -0.000006417019 Rises=F Damp=F DIIS: error= 1.37D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -258.910554215455 IErMin=11 ErrMin= 1.37D-04 ErrMax= 1.37D-04 EMaxC= 1.00D-01 BMatC= 3.78D-06 BMatP= 5.10D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03 Coeff-Com: 0.200D-03-0.223D-03 0.270D-03-0.185D-02 0.123D-02-0.461D-02 Coeff-Com: 0.138D-01 0.228D-01-0.341D+00-0.784D-01 0.139D+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 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.199D-03-0.223D-03 0.269D-03-0.185D-02 0.123D-02-0.460D-02 Coeff: 0.138D-01 0.228D-01-0.340D+00-0.783D-01 0.139D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.45D-04 MaxDP=3.65D-03 DE=-6.42D-06 OVMax= 6.05D-03 Cycle 12 Pass 1 IDiag 1: E= -258.910558944494 Delta-E= -0.000004729039 Rises=F Damp=F DIIS: error= 2.56D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -258.910558944494 IErMin=12 ErrMin= 2.56D-05 ErrMax= 2.56D-05 EMaxC= 1.00D-01 BMatC= 1.13D-07 BMatP= 3.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.473D-04 0.607D-04-0.121D-03 0.559D-04 0.747D-04 0.288D-02 Coeff-Com: 0.194D-02 0.463D-02 0.135D-01-0.206D+00 0.159D+00 0.102D+01 Coeff: -0.473D-04 0.607D-04-0.121D-03 0.559D-04 0.747D-04 0.288D-02 Coeff: 0.194D-02 0.463D-02 0.135D-01-0.206D+00 0.159D+00 0.102D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=7.99D-05 MaxDP=1.16D-03 DE=-4.73D-06 OVMax= 2.04D-03 Cycle 13 Pass 1 IDiag 1: E= -258.910559733000 Delta-E= -0.000000788506 Rises=F Damp=F DIIS: error= 2.31D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -258.910559733000 IErMin=13 ErrMin= 2.31D-05 ErrMax= 2.31D-05 EMaxC= 1.00D-01 BMatC= 6.25D-08 BMatP= 1.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.561D-04-0.723D-04 0.178D-04 0.861D-03-0.540D-03-0.539D-03 Coeff-Com: -0.884D-02-0.135D-01 0.135D+00 0.127D+00-0.592D+00-0.794D+00 Coeff-Com: 0.215D+01 Coeff: 0.561D-04-0.723D-04 0.178D-04 0.861D-03-0.540D-03-0.539D-03 Coeff: -0.884D-02-0.135D-01 0.135D+00 0.127D+00-0.592D+00-0.794D+00 Coeff: 0.215D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.29D-04 MaxDP=1.47D-03 DE=-7.89D-07 OVMax= 3.34D-03 Cycle 14 Pass 1 IDiag 1: E= -258.910560724421 Delta-E= -0.000000991421 Rises=F Damp=F DIIS: error= 2.69D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -258.910560724421 IErMin=13 ErrMin= 2.31D-05 ErrMax= 2.69D-05 EMaxC= 1.00D-01 BMatC= 9.22D-08 BMatP= 6.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.973D-04 0.111D-03 0.331D-04-0.506D-03 0.187D-03-0.208D-02 Coeff-Com: 0.537D-02 0.648D-02-0.668D-01 0.135D+00 0.576D-02-0.649D+00 Coeff-Com: -0.400D+00 0.197D+01 Coeff: -0.973D-04 0.111D-03 0.331D-04-0.506D-03 0.187D-03-0.208D-02 Coeff: 0.537D-02 0.648D-02-0.668D-01 0.135D+00 0.576D-02-0.649D+00 Coeff: -0.400D+00 0.197D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.60D-04 MaxDP=1.97D-03 DE=-9.91D-07 OVMax= 4.64D-03 Cycle 15 Pass 1 IDiag 1: E= -258.910561528032 Delta-E= -0.000000803611 Rises=F Damp=F DIIS: error= 1.27D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -258.910561528032 IErMin=15 ErrMin= 1.27D-05 ErrMax= 1.27D-05 EMaxC= 1.00D-01 BMatC= 2.18D-08 BMatP= 6.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-04 0.249D-04-0.188D-04 0.361D-04 0.940D-04 0.122D-02 Coeff-Com: -0.411D-03-0.271D-02-0.250D-01-0.515D-01 0.202D+00 0.587D+00 Coeff-Com: -0.669D+00-0.937D+00 0.190D+01 Coeff: -0.220D-04 0.249D-04-0.188D-04 0.361D-04 0.940D-04 0.122D-02 Coeff: -0.411D-03-0.271D-02-0.250D-01-0.515D-01 0.202D+00 0.587D+00 Coeff: -0.669D+00-0.937D+00 0.190D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=8.98D-05 MaxDP=1.13D-03 DE=-8.04D-07 OVMax= 2.51D-03 Cycle 16 Pass 1 IDiag 1: E= -258.910561734680 Delta-E= -0.000000206647 Rises=F Damp=F DIIS: error= 4.84D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -258.910561734680 IErMin=16 ErrMin= 4.84D-06 ErrMax= 4.84D-06 EMaxC= 1.00D-01 BMatC= 3.56D-09 BMatP= 2.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.993D-05-0.104D-04-0.360D-05-0.555D-06-0.360D-04-0.900D-05 Coeff-Com: -0.573D-04 0.231D-02 0.143D-01-0.120D-01-0.585D-01-0.183D+00 Coeff-Com: 0.255D+00 0.280D+00-0.974D+00 0.168D+01 Coeff: 0.993D-05-0.104D-04-0.360D-05-0.555D-06-0.360D-04-0.900D-05 Coeff: -0.573D-04 0.231D-02 0.143D-01-0.120D-01-0.585D-01-0.183D+00 Coeff: 0.255D+00 0.280D+00-0.974D+00 0.168D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.19D-05 MaxDP=3.49D-04 DE=-2.07D-07 OVMax= 8.93D-04 Cycle 17 Pass 1 IDiag 1: E= -258.910561757174 Delta-E= -0.000000022495 Rises=F Damp=F DIIS: error= 8.02D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -258.910561757174 IErMin=17 ErrMin= 8.02D-07 ErrMax= 8.02D-07 EMaxC= 1.00D-01 BMatC= 1.46D-10 BMatP= 3.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.624D-06-0.131D-05 0.462D-05 0.805D-05 0.623D-06-0.117D-03 Coeff-Com: 0.105D-04-0.683D-03-0.147D-02 0.326D-02 0.889D-02 0.344D-01 Coeff-Com: -0.615D-01-0.478D-01 0.253D+00-0.657D+00 0.147D+01 Coeff: 0.624D-06-0.131D-05 0.462D-05 0.805D-05 0.623D-06-0.117D-03 Coeff: 0.105D-04-0.683D-03-0.147D-02 0.326D-02 0.889D-02 0.344D-01 Coeff: -0.615D-01-0.478D-01 0.253D+00-0.657D+00 0.147D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=7.12D-06 MaxDP=8.82D-05 DE=-2.25D-08 OVMax= 2.19D-04 Cycle 18 Pass 1 IDiag 1: E= -258.910561758317 Delta-E= -0.000000001143 Rises=F Damp=F DIIS: error= 2.81D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -258.910561758317 IErMin=18 ErrMin= 2.81D-07 ErrMax= 2.81D-07 EMaxC= 1.00D-01 BMatC= 1.05D-11 BMatP= 1.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.652D-06-0.468D-06-0.218D-05-0.147D-05 0.268D-05 0.490D-04 Coeff-Com: -0.329D-04-0.225D-03-0.772D-03 0.515D-03 0.401D-02 0.143D-01 Coeff-Com: -0.110D-01-0.294D-01 0.496D-01-0.113D-01-0.408D+00 0.139D+01 Coeff: 0.652D-06-0.468D-06-0.218D-05-0.147D-05 0.268D-05 0.490D-04 Coeff: -0.329D-04-0.225D-03-0.772D-03 0.515D-03 0.401D-02 0.143D-01 Coeff: -0.110D-01-0.294D-01 0.496D-01-0.113D-01-0.408D+00 0.139D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=1.30D-05 DE=-1.14D-09 OVMax= 4.04D-05 Cycle 19 Pass 1 IDiag 1: E= -258.910561758384 Delta-E= -0.000000000066 Rises=F Damp=F DIIS: error= 1.65D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -258.910561758384 IErMin=19 ErrMin= 1.65D-07 ErrMax= 1.65D-07 EMaxC= 1.00D-01 BMatC= 6.08D-12 BMatP= 1.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.623D-07 0.393D-07 0.205D-06-0.205D-06-0.486D-06-0.274D-05 Coeff-Com: 0.768D-05 0.156D-03 0.363D-03-0.265D-03-0.244D-02-0.705D-02 Coeff-Com: 0.110D-01 0.794D-02-0.338D-01 0.759D-01-0.984D-01-0.364D+00 Coeff-Com: 0.141D+01 Coeff: -0.623D-07 0.393D-07 0.205D-06-0.205D-06-0.486D-06-0.274D-05 Coeff: 0.768D-05 0.156D-03 0.363D-03-0.265D-03-0.244D-02-0.705D-02 Coeff: 0.110D-01 0.794D-02-0.338D-01 0.759D-01-0.984D-01-0.364D+00 Coeff: 0.141D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=4.03D-07 MaxDP=5.11D-06 DE=-6.64D-11 OVMax= 1.24D-05 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -258.910561758392 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 2.48D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -258.910561758392 IErMin=20 ErrMin= 2.48D-08 ErrMax= 2.48D-08 EMaxC= 1.00D-01 BMatC= 1.82D-13 BMatP= 6.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.512D-07-0.587D-07 0.544D-08 0.206D-06-0.157D-06-0.395D-06 Coeff-Com: -0.178D-05-0.116D-04 0.124D-04 0.160D-04-0.131D-04 0.397D-03 Coeff-Com: -0.102D-02 0.110D-02 0.343D-05-0.525D-02 0.244D-01-0.797D-02 Coeff-Com: -0.154D+00 0.114D+01 Coeff: 0.512D-07-0.587D-07 0.544D-08 0.206D-06-0.157D-06-0.395D-06 Coeff: -0.178D-05-0.116D-04 0.124D-04 0.160D-04-0.131D-04 0.397D-03 Coeff: -0.102D-02 0.110D-02 0.343D-05-0.525D-02 0.244D-01-0.797D-02 Coeff: -0.154D+00 0.114D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=5.64D-08 MaxDP=1.38D-06 DE=-7.62D-12 OVMax= 1.57D-06 Cycle 21 Pass 1 IDiag 1: E= -258.910561758392 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.95D-09 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -258.910561758392 IErMin=20 ErrMin= 6.95D-09 ErrMax= 6.95D-09 EMaxC= 1.00D-01 BMatC= 1.27D-14 BMatP= 1.82D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-9.75D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-9.71D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-7.89D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-7.98D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.11D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.584D-06-0.975D-05-0.158D-04 0.120D-04 0.111D-03 0.419D-03 Coeff-Com: -0.693D-03-0.324D-03 0.193D-02-0.467D-02 0.790D-02 0.213D-01 Coeff-Com: -0.102D+00 0.849D-01 0.991D+00 Coeff: -0.584D-06-0.975D-05-0.158D-04 0.120D-04 0.111D-03 0.419D-03 Coeff: -0.693D-03-0.324D-03 0.193D-02-0.467D-02 0.790D-02 0.213D-01 Coeff: -0.102D+00 0.849D-01 0.991D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.28D-08 MaxDP=9.97D-07 DE=-2.27D-13 OVMax= 1.20D-06 Cycle 22 Pass 1 IDiag 1: E= -258.910561758392 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.65D-09 at cycle 22 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -258.910561758392 IErMin=16 ErrMin= 5.65D-09 ErrMax= 5.65D-09 EMaxC= 1.00D-01 BMatC= 4.93D-15 BMatP= 1.27D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.10D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.341D-05 0.114D-04-0.263D-05-0.554D-04-0.201D-03 0.475D-03 Coeff-Com: -0.284D-03-0.278D-03 0.194D-02-0.675D-02 0.246D-03 0.478D-01 Coeff-Com: -0.323D+00 0.294D-01 0.125D+01 Coeff: 0.341D-05 0.114D-04-0.263D-05-0.554D-04-0.201D-03 0.475D-03 Coeff: -0.284D-03-0.278D-03 0.194D-02-0.675D-02 0.246D-03 0.478D-01 Coeff: -0.323D+00 0.294D-01 0.125D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.90D-08 MaxDP=1.12D-06 DE= 0.00D+00 OVMax= 1.47D-06 Cycle 23 Pass 1 IDiag 1: E= -258.910561758392 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.54D-09 at cycle 23 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -258.910561758392 IErMin=16 ErrMin= 4.54D-09 ErrMax= 4.54D-09 EMaxC= 1.00D-01 BMatC= 2.32D-15 BMatP= 4.93D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.41D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.967D-05 0.290D-05 0.457D-04 0.987D-04-0.175D-03 0.371D-04 Coeff-Com: 0.329D-05-0.255D-03 0.127D-02-0.884D-02 0.180D-01 0.165D+00 Coeff-Com: -0.698D+00-0.109D+01 0.261D+01 Coeff: -0.967D-05 0.290D-05 0.457D-04 0.987D-04-0.175D-03 0.371D-04 Coeff: 0.329D-05-0.255D-03 0.127D-02-0.884D-02 0.180D-01 0.165D+00 Coeff: -0.698D+00-0.109D+01 0.261D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=8.11D-08 MaxDP=2.24D-06 DE=-2.27D-13 OVMax= 3.08D-06 Cycle 24 Pass 1 IDiag 1: E= -258.910561758392 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.90D-09 at cycle 24 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -258.910561758392 IErMin=16 ErrMin= 1.90D-09 ErrMax= 1.90D-09 EMaxC= 1.00D-01 BMatC= 6.60D-16 BMatP= 2.32D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.66D-17 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.348D-06-0.120D-04-0.510D-04-0.178D-04 0.250D-03-0.319D-03 Coeff-Com: 0.430D-04 0.162D-02-0.279D-02-0.113D-01 0.117D+00 0.911D-01 Coeff-Com: -0.490D+00-0.343D+00 0.164D+01 Coeff: -0.348D-06-0.120D-04-0.510D-04-0.178D-04 0.250D-03-0.319D-03 Coeff: 0.430D-04 0.162D-02-0.279D-02-0.113D-01 0.117D+00 0.911D-01 Coeff: -0.490D+00-0.343D+00 0.164D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=5.46D-08 MaxDP=1.57D-06 DE= 0.00D+00 OVMax= 2.07D-06 Cycle 25 Pass 1 IDiag 1: E= -258.910561758392 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.75D-10 at cycle 25 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -258.910561758392 IErMin=16 ErrMin= 2.75D-10 ErrMax= 2.75D-10 EMaxC= 1.00D-01 BMatC= 2.56D-17 BMatP= 6.60D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.67D-17 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.372D-06 0.153D-04 0.842D-05-0.669D-04 0.771D-04-0.579D-04 Coeff-Com: -0.137D-03 0.920D-03 0.489D-03-0.338D-01 0.430D-01 0.172D+00 Coeff-Com: -0.150D+00-0.311D+00 0.128D+01 Coeff: 0.372D-06 0.153D-04 0.842D-05-0.669D-04 0.771D-04-0.579D-04 Coeff: -0.137D-03 0.920D-03 0.489D-03-0.338D-01 0.430D-01 0.172D+00 Coeff: -0.150D+00-0.311D+00 0.128D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=6.45D-09 MaxDP=1.73D-07 DE= 2.84D-13 OVMax= 2.40D-07 SCF Done: E(UB+HF-LYP) = -258.910561758 A.U. after 25 cycles Convg = 0.6450D-08 -V/T = 2.5529 S**2 = 0.7530 KE= 1.667306150246D+02 PE=-7.487942972074D+02 EE= 2.437761222601D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7530, after 0.7500 Leave Link 502 at Mon Jun 2 10:20:48 2008, MaxMem= 1468006400 cpu: 11.5 (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 -- -18.89439 -9.98320 -3.28962 -1.93598 -1.92213 Alpha occ. eigenvalues -- -1.92205 -0.81800 -0.24857 -0.15071 -0.13694 Alpha occ. eigenvalues -- -0.11435 -0.01453 -0.01349 -0.00294 -0.00290 Alpha occ. eigenvalues -- 0.02908 0.17540 0.19816 Alpha virt. eigenvalues -- 0.23612 0.26428 0.26581 0.27535 0.36546 Alpha virt. eigenvalues -- 0.40231 0.40272 0.51154 0.61230 0.62515 Alpha virt. eigenvalues -- 0.77374 0.89221 0.89691 0.89776 0.95737 Alpha virt. eigenvalues -- 0.96304 1.03514 1.06818 1.08586 1.17774 Alpha virt. eigenvalues -- 1.99656 3.35677 Beta occ. eigenvalues -- -18.89145 -9.98163 -3.28954 -1.93602 -1.92209 Beta occ. eigenvalues -- -1.92182 -0.81258 -0.24254 -0.14846 -0.12130 Beta occ. eigenvalues -- -0.11177 -0.01345 -0.01201 -0.00271 -0.00250 Beta occ. eigenvalues -- 0.03152 0.17978 Beta virt. eigenvalues -- 0.23877 0.24058 0.26601 0.27878 0.28769 Beta virt. eigenvalues -- 0.36884 0.40493 0.41301 0.51354 0.61274 Beta virt. eigenvalues -- 0.63408 0.77710 0.89341 0.90045 0.90066 Beta virt. eigenvalues -- 0.96318 0.96429 1.03824 1.07472 1.08747 Beta virt. eigenvalues -- 1.18003 2.00024 3.35852 Alpha Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -18.89439 -9.98320 -3.28962 -1.93598 -1.92213 1 1 Ag 1S 0.00022 0.00155 0.99337 0.00407 0.00000 2 2S 0.00025 0.00211 -0.01228 -0.00516 0.00000 3 3S -0.00016 0.00067 0.00444 0.00077 0.00000 4 4PX -0.00002 0.00011 0.00135 -0.43227 0.77302 5 4PY 0.00003 -0.00019 -0.00297 0.68092 0.61608 6 4PZ 0.00000 0.00023 0.00544 -0.58847 0.14504 7 5PX -0.00014 0.00094 -0.00260 -0.00316 0.00382 8 5PY 0.00014 -0.00160 0.00448 0.00506 0.00305 9 5PZ 0.00018 0.00180 -0.00514 -0.00466 0.00072 10 6PX -0.00009 -0.00011 0.00068 0.00054 -0.00049 11 6PY 0.00013 0.00020 -0.00120 -0.00088 -0.00039 12 6PZ -0.00009 -0.00029 0.00145 0.00084 -0.00009 13 7D 0 -0.00002 -0.00004 0.00021 -0.00169 0.00080 14 7D+1 0.00001 0.00000 0.00169 -0.00256 0.00257 15 7D-1 -0.00001 0.00002 -0.00268 0.00441 0.00173 16 7D+2 0.00000 0.00000 -0.00089 0.00118 0.00156 17 7D-2 0.00000 -0.00001 -0.00181 0.00183 -0.00083 18 8D 0 0.00010 0.00027 -0.00084 -0.00007 0.00012 19 8D+1 -0.00012 0.00021 -0.00158 -0.00065 0.00039 20 8D-1 0.00013 -0.00042 0.00267 0.00103 0.00025 21 8D+2 0.00006 -0.00010 0.00075 0.00034 0.00031 22 8D-2 0.00012 -0.00014 0.00127 0.00069 -0.00014 23 2 C 1S 0.00009 0.99766 -0.00071 0.00335 0.00000 24 2S -0.00005 0.01429 0.00018 -0.00860 0.00000 25 3S 0.00251 -0.00649 0.00970 0.00526 0.00000 26 4PX -0.00004 0.00214 -0.00071 0.00282 0.00136 27 4PY 0.00006 -0.00264 0.00135 -0.00515 0.00108 28 4PZ -0.00005 -0.00019 -0.00196 0.00687 0.00025 29 5PX 0.00102 0.00028 -0.00130 -0.00125 -0.00005 30 5PY -0.00132 -0.00079 0.00258 0.00223 -0.00004 31 5PZ 0.00015 0.00186 -0.00400 -0.00278 -0.00001 32 3 O 1S 0.99879 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0.28192 4 4PX 0.00180 -0.00429 0.00237 0.99982 5 4PY -0.00339 0.00456 -0.00811 -0.00243 1.00316 6 4PZ 0.00478 0.00350 0.02187 0.00345 -0.00675 7 5PX -0.00284 0.02465 0.02126 0.00421 0.00077 8 5PY 0.00498 -0.04130 -0.03428 0.00111 0.00299 9 5PZ -0.00601 0.04399 0.03218 -0.00185 0.00334 10 6PX -0.00146 -0.05085 -0.06329 -0.00163 0.00280 11 6PY 0.00303 0.10022 0.12533 0.00178 -0.00628 12 6PZ -0.00507 -0.15451 -0.19482 -0.00278 0.00863 13 7D 0 0.00005 -0.01079 0.01558 0.00311 -0.00768 14 7D+1 -0.00047 -0.03020 -0.03099 -0.00451 -0.00128 15 7D-1 0.00036 0.04917 0.04289 -0.00127 -0.00078 16 7D+2 -0.00012 0.01448 0.01729 -0.00188 -0.00269 17 7D-2 -0.00089 0.02560 0.04072 0.00328 -0.00176 18 8D 0 -0.00057 -0.00132 0.00765 0.00115 -0.00253 19 8D+1 -0.00182 -0.00318 -0.00188 -0.00103 -0.00085 20 8D-1 0.00287 0.00432 -0.00028 -0.00079 0.00064 21 8D+2 0.00080 0.00056 0.00064 -0.00051 -0.00044 22 8D-2 0.00129 -0.00107 0.00216 0.00078 -0.00021 23 2 C 1S 0.00647 -0.01706 0.02186 0.00544 -0.01042 24 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-0.00151 0.00361 0.01071 0.01424 0.00108 25 3S -0.00885 0.00029 0.00420 0.01825 0.01395 26 4PX -0.00119 0.00040 0.00078 0.00294 0.00952 27 4PY -0.00292 0.00051 -0.00092 0.00728 0.00180 28 4PZ 0.00012 0.00158 0.00427 -0.00006 -0.00111 29 5PX -0.00065 0.00265 -0.00070 -0.00093 0.02098 30 5PY -0.00163 -0.00045 0.00243 -0.00215 0.00391 31 5PZ 0.00019 0.00032 0.00059 0.00078 -0.00153 32 3 O 1S 0.00000 0.00001 0.00003 -0.00001 -0.00002 33 2S 0.00000 -0.00024 -0.00045 0.00002 0.00004 34 3S 0.00004 -0.00118 -0.00219 0.00022 0.00025 35 4PX 0.00000 0.00001 0.00006 -0.00054 -0.00145 36 4PY 0.00000 0.00019 0.00017 -0.00129 -0.00163 37 4PZ 0.00000 -0.00012 -0.00050 -0.00016 0.00075 38 5PX 0.00008 -0.00014 0.00011 -0.00053 -0.00770 39 5PY 0.00012 0.00007 0.00033 -0.00172 -0.00581 40 5PZ -0.00010 -0.00064 -0.00192 -0.00007 0.00273 11 12 13 14 15 11 6PY 0.39951 12 6PZ 0.00000 0.30134 13 7D 0 0.00000 0.00000 1.51423 14 7D+1 0.00000 0.00000 0.00000 1.47746 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.46226 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 0.17386 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.16966 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.16506 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 -0.00048 -0.00102 0.00000 0.00000 -0.00001 24 2S 0.00430 0.00988 -0.00003 0.00018 0.00045 25 3S 0.04810 0.08934 -0.00273 -0.00063 -0.00416 26 4PX 0.00221 0.00099 -0.00008 0.00034 0.00115 27 4PY 0.00241 0.00271 0.00124 0.00240 0.00004 28 4PZ -0.00192 0.00951 0.00000 0.00319 0.00983 29 5PX 0.00473 0.00267 0.00025 0.00179 -0.00011 30 5PY 0.00122 0.00786 0.00117 0.00015 0.00005 31 5PZ -0.00137 0.01177 0.00082 0.00023 0.00070 32 3 O 1S 0.00000 0.00009 0.00000 0.00000 0.00000 33 2S -0.00044 -0.00162 0.00000 0.00000 0.00000 34 3S -0.00092 -0.00438 -0.00004 0.00003 0.00018 35 4PX -0.00203 -0.00050 0.00000 0.00001 0.00000 36 4PY -0.00014 -0.00117 0.00000 -0.00001 0.00001 37 4PZ 0.00122 -0.00200 0.00000 -0.00001 -0.00002 38 5PX -0.00699 -0.00101 0.00001 0.00023 -0.00006 39 5PY -0.00161 -0.00298 0.00001 -0.00041 0.00046 40 5PZ 0.00416 -0.00849 -0.00019 -0.00026 -0.00067 16 17 18 19 20 16 7D+2 1.49670 17 7D-2 0.00000 1.49183 18 8D 0 0.00000 0.00000 0.11154 19 8D+1 0.00000 0.00000 0.00000 0.10952 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.10607 21 8D+2 0.17455 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.17187 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 -0.00001 0.00008 -0.00008 -0.00015 24 2S 0.00004 0.00016 -0.00037 0.00097 0.00224 25 3S -0.00010 0.00049 -0.00471 -0.00221 -0.01025 26 4PX 0.00123 0.00014 -0.00053 0.00221 -0.00048 27 4PY 0.00013 0.00059 0.00035 0.00119 -0.00091 28 4PZ 0.00144 0.00386 0.00036 0.00211 0.00644 29 5PX 0.00048 0.00092 0.00023 0.00344 -0.00037 30 5PY 0.00080 0.00001 0.00141 0.00002 0.00100 31 5PZ 0.00031 0.00081 0.00143 0.00005 0.00017 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 33 2S 0.00000 0.00000 -0.00005 0.00008 0.00031 34 3S 0.00001 -0.00003 -0.00035 0.00018 0.00141 35 4PX 0.00000 0.00000 0.00001 0.00028 0.00015 36 4PY 0.00000 -0.00001 0.00000 -0.00023 0.00072 37 4PZ 0.00000 -0.00002 -0.00009 -0.00028 -0.00075 38 5PX -0.00027 0.00014 0.00011 0.00053 0.00001 39 5PY 0.00007 -0.00026 0.00005 -0.00124 0.00172 40 5PZ -0.00018 -0.00071 -0.00052 -0.00074 -0.00195 21 22 23 24 25 21 8D+2 0.11365 22 8D-2 0.00000 0.11104 23 2 C 1S -0.00002 -0.00010 2.09340 24 2S 0.00024 0.00093 -0.04914 0.49420 25 3S -0.00047 -0.00023 -0.03680 0.31875 0.61594 26 4PX 0.00137 0.00115 0.00000 0.00000 0.00000 27 4PY 0.00107 0.00006 0.00000 0.00000 0.00000 28 4PZ 0.00144 0.00423 0.00000 0.00000 0.00000 29 5PX 0.00063 0.00187 0.00000 0.00000 0.00000 30 5PY 0.00158 0.00016 0.00000 0.00000 0.00000 31 5PZ 0.00037 0.00100 0.00000 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 -0.00029 0.00166 33 2S 0.00002 0.00000 -0.00025 0.00276 -0.02140 34 3S 0.00004 -0.00030 0.00228 -0.04357 -0.06357 35 4PX -0.00021 0.00020 -0.00171 0.02581 -0.00869 36 4PY 0.00009 -0.00007 -0.00299 0.04459 -0.01040 37 4PZ -0.00018 -0.00069 -0.00013 0.00156 0.00254 38 5PX -0.00098 0.00034 -0.00092 0.00939 -0.01389 39 5PY -0.00004 -0.00048 -0.00176 0.01739 -0.01441 40 5PZ -0.00066 -0.00242 -0.00017 0.00134 0.00554 26 27 28 29 30 26 4PX 0.47163 27 4PY 0.00000 0.53535 28 4PZ 0.00000 0.00000 0.40406 29 5PX 0.04079 0.00000 0.00000 0.04732 30 5PY 0.00000 0.01850 0.00000 0.00000 0.04483 31 5PZ 0.00000 0.00000 0.04171 0.00000 0.00000 32 3 O 1S -0.00193 -0.00325 -0.00006 -0.00018 -0.00024 33 2S 0.02430 0.04059 0.00054 0.00349 0.00502 34 3S 0.00777 0.01235 -0.00025 0.01135 0.01782 35 4PX -0.00041 0.09925 0.00207 0.00639 -0.00053 36 4PY 0.09903 0.02660 0.00371 -0.00108 0.00482 37 4PZ 0.00193 0.00347 0.05237 -0.00046 -0.00081 38 5PX 0.00662 0.03197 0.00057 0.00268 0.00000 39 5PY 0.03174 -0.00108 0.00103 -0.00109 0.00442 40 5PZ 0.00042 0.00078 0.04604 -0.00075 -0.00137 31 32 33 34 35 31 5PZ 0.02169 32 3 O 1S 0.00003 2.11665 33 2S -0.00046 -0.06914 0.58681 34 3S -0.00050 -0.04396 0.39921 0.49972 35 4PX -0.00010 0.00000 0.00000 0.00000 0.85333 36 4PY -0.00021 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.01176 0.00000 0.00000 0.00000 0.00000 38 5PX -0.00002 0.00000 0.00000 0.00000 0.16793 39 5PY -0.00019 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.01261 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.84229 37 4PZ 0.00000 0.87223 38 5PX 0.00000 0.00000 0.14788 39 5PY 0.14393 0.00000 0.00000 0.11662 40 5PZ 0.00000 0.20199 0.00000 0.00000 0.18966 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 Ag 1S 1.98684 0.99342 0.99341 0.00001 2 2S 0.82873 0.41252 0.41621 -0.00369 3 3S 0.79458 0.42258 0.37199 0.05059 4 4PX 1.99846 0.99929 0.99917 0.00012 5 4PY 1.99873 0.99940 0.99933 0.00007 6 4PZ 1.99918 0.99959 0.99959 0.00000 7 5PX 0.01149 0.00779 0.00370 0.00409 8 5PY 0.01770 0.00959 0.00811 0.00148 9 5PZ 0.04188 0.01998 0.02191 -0.00193 10 6PX 0.49317 0.47471 0.01845 0.45626 11 6PY 0.43305 0.36101 0.07204 0.28897 12 6PZ 0.39083 0.19308 0.19775 -0.00467 13 7D 0 1.68851 0.84393 0.84458 -0.00066 14 7D+1 1.65435 0.82767 0.82668 0.00099 15 7D-1 1.63515 0.81755 0.81761 -0.00006 16 7D+2 1.67520 0.83753 0.83767 -0.00013 17 7D-2 1.66977 0.83396 0.83582 -0.00186 18 8D 0 0.28280 0.14164 0.14116 0.00048 19 8D+1 0.28546 0.14285 0.14261 0.00024 20 8D-1 0.27044 0.13512 0.13531 -0.00019 21 8D+2 0.29248 0.14659 0.14589 0.00070 22 8D-2 0.28854 0.14468 0.14386 0.00081 23 2 C 1S 1.99841 0.99920 0.99921 -0.00001 24 2S 0.87063 0.43649 0.43414 0.00234 25 3S 0.71425 0.35813 0.35612 0.00202 26 4PX 0.70293 0.37602 0.32690 0.04912 27 4PY 0.78627 0.40857 0.37770 0.03087 28 4PZ 0.62912 0.31208 0.31703 -0.00495 29 5PX 0.12669 0.08299 0.04370 0.03929 30 5PY 0.07168 0.04739 0.02429 0.02310 31 5PZ 0.12016 0.05641 0.06375 -0.00734 32 3 O 1S 1.99920 0.99960 0.99960 -0.00001 33 2S 0.97186 0.48741 0.48445 0.00297 34 3S 0.80134 0.40044 0.40090 -0.00047 35 4PX 1.13967 0.59501 0.54466 0.05035 36 4PY 1.14576 0.58909 0.55667 0.03242 37 4PZ 1.13783 0.56828 0.56955 -0.00127 38 5PX 0.33992 0.16774 0.17218 -0.00444 39 5PY 0.28530 0.14073 0.14457 -0.00384 40 5PZ 0.42164 0.20993 0.21171 -0.00178 Condensed to atoms (all electrons): 1 2 3 1 Ag 20.674396 0.134811 -0.071855 2 C 0.134811 5.396049 0.489267 3 O -0.071855 0.489267 7.825109 Mulliken atomic charges: 1 1 Ag -1.737351 2 C -0.020127 3 O -0.242521 Sum of Mulliken charges= -2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -1.737351 2 C -0.020127 3 O -0.242521 Sum of Mulliken charges= -2.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Ag 0.787684 0.031298 -0.027353 2 C 0.031298 0.167137 -0.063990 3 O -0.027353 -0.063990 0.165270 Mulliken atomic spin densities: 1 1 Ag 0.791629 2 C 0.134444 3 O 0.073927 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 793.1927 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= 20.5934 Y= -10.9057 Z= 10.8030 Tot= 25.6851 Quadrupole moment (field-independent basis, Debye-Ang): XX= -113.0920 YY= -83.2977 ZZ= -79.2007 XY= 20.0073 XZ= -31.1382 YZ= 20.8560 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.2286 YY= 8.5658 ZZ= 12.6627 XY= 20.0073 XZ= -31.1382 YZ= 20.8560 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 521.1535 YYY= -210.3382 ZZZ= 172.7663 XYY= 155.8234 XXY= -96.4703 XXZ= 137.7518 XZZ= 174.9207 YZZ= -87.0772 YYZ= 82.1438 XYZ= -44.0628 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2451.5089 YYYY= -968.9337 ZZZZ= -774.6570 XXXY= 439.1348 XXXZ= -645.2200 YYYX= 408.0066 YYYZ= 310.5704 ZZZX= -463.1328 ZZZY= 291.9410 XXYY= -527.9763 XXZZ= -598.1874 YYZZ= -321.7127 XXYZ= 186.4554 YYXZ= -197.7830 ZZXY= 187.1345 N-N= 7.937699816420D+01 E-N=-7.487942972650D+02 KE= 1.667306150246D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.89439 29.12238 2 O -9.98320 15.96864 3 O -3.28962 1.75290 4 O -1.93598 2.77699 5 O -1.92213 2.78152 6 O -1.92205 2.78121 7 O -0.81800 2.82190 8 O -0.24857 2.39014 9 O -0.15071 2.07529 10 O -0.13694 1.94645 11 O -0.11435 1.99878 12 O -0.01453 3.30134 13 O -0.01349 3.32707 14 O -0.00294 3.38300 15 O -0.00290 3.38391 16 O 0.02908 2.68922 17 O 0.17540 0.60046 18 O 0.19816 0.52879 19 V 0.23612 0.28625 20 V 0.26428 0.70844 21 V 0.26581 1.37276 22 V 0.27535 1.01538 23 V 0.36546 0.48001 24 V 0.40231 0.60766 25 V 0.40272 0.67242 26 V 0.51154 1.27306 27 V 0.61230 1.51860 28 V 0.62515 1.34340 29 V 0.77374 2.02564 30 V 0.89221 2.11724 31 V 0.89691 2.03868 32 V 0.89776 2.03106 33 V 0.95737 2.36150 34 V 0.96304 2.86890 35 V 1.03514 2.82213 36 V 1.06818 2.44517 37 V 1.08586 3.19279 38 V 1.17774 2.54443 39 V 1.99656 4.07052 40 V 3.35677 1.69741 Orbital energies and kinetic energies (beta): 1 2 1 O -18.89145 29.12477 2 O -9.98163 15.97000 3 O -3.28954 1.75290 4 O -1.93602 2.77712 5 O -1.92209 2.78121 6 O -1.92182 2.78154 7 O -0.81258 2.81165 8 O -0.24254 2.39133 9 O -0.14846 2.07312 10 O -0.12130 1.91247 11 O -0.11177 2.01076 12 O -0.01345 3.32840 13 O -0.01201 3.31555 14 O -0.00271 3.38534 15 O -0.00250 3.38739 16 O 0.03152 2.68303 17 O 0.17978 0.61404 18 V 0.23877 0.27740 19 V 0.24058 0.33343 20 V 0.26601 0.75217 21 V 0.27878 0.95956 22 V 0.28769 1.51132 23 V 0.36884 0.47329 24 V 0.40493 0.61086 25 V 0.41301 0.69452 26 V 0.51354 1.26891 27 V 0.61274 1.51781 28 V 0.63408 1.35654 29 V 0.77710 2.02813 30 V 0.89341 2.11444 31 V 0.90045 2.03322 32 V 0.90066 2.03085 33 V 0.96318 2.36793 34 V 0.96429 2.85197 35 V 1.03824 2.78266 36 V 1.07472 2.48203 37 V 1.08747 3.25997 38 V 1.18003 2.54217 39 V 2.00024 4.07656 40 V 3.35852 1.69707 Total kinetic energy from orbitals= 1.667306150246D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 -0.00001 0.00168 0.00060 0.00056 2 C(13) 0.01315 14.78409 5.27533 4.93144 3 O(17) 0.02773 -16.80972 -5.99812 -5.60712 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003455 -0.000601 -0.002854 2 Atom 0.066595 0.020252 -0.086848 3 Atom 0.206773 0.049763 -0.256536 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.009942 0.002740 0.000024 2 Atom 0.105076 0.031789 0.017215 3 Atom 0.345133 0.089543 0.065055 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0092 0.200 0.071 0.067 -0.6303 0.7281 0.2694 1 Ag(107 Bbb -0.0027 0.058 0.021 0.019 0.0606 -0.2998 0.9521 Bcc 0.0119 -0.258 -0.092 -0.086 0.7740 0.6165 0.1448 Baa -0.0935 -12.541 -4.475 -4.183 -0.2438 0.0790 0.9666 2 C(13) Bbb -0.0628 -8.423 -3.006 -2.810 -0.5844 0.7834 -0.2114 Bcc 0.1562 20.965 7.481 6.993 0.7740 0.6164 0.1449 Baa -0.2732 19.772 7.055 6.595 -0.1772 -0.0089 0.9841 3 O(17) Bbb -0.2252 16.293 5.814 5.435 -0.6079 0.7874 -0.1024 Bcc 0.4984 -36.065 -12.869 -12.030 0.7740 0.6164 0.1449 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:20:49 2008, MaxMem= 1468006400 cpu: 2.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l607.exe) ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /BNDIDX / : Print bond indices based on the NAO density matrix Analyzing the SCF density Job title: Ag1CONBOm2 Storage needed: 5014 in NPA, 6551 in NBO (1468006337 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 Ag 1 S Cor( 4S) 1.99748 2 Ag 1 S Val( 5S) 1.41758 3 Ag 1 S Ryd( 6S) 0.00747 4 Ag 1 px Cor( 4p) 1.99881 5 Ag 1 px Val( 5p) 0.48434 6 Ag 1 px Ryd( 6p) 0.00204 7 Ag 1 py Cor( 4p) 1.99781 8 Ag 1 py Val( 5p) 0.43390 9 Ag 1 py Ryd( 6p) 0.00314 10 Ag 1 pz Cor( 4p) 1.99793 11 Ag 1 pz Val( 5p) 0.40971 12 Ag 1 pz Ryd( 6p) 0.00477 13 Ag 1 dxy Val( 4d) 1.96518 14 Ag 1 dxy Ryd( 5d) 0.00022 15 Ag 1 dxz Val( 4d) 1.95045 16 Ag 1 dxz Ryd( 5d) 0.00031 17 Ag 1 dyz Val( 4d) 1.92838 18 Ag 1 dyz Ryd( 5d) 0.00057 19 Ag 1 dx2y2 Val( 4d) 1.97169 20 Ag 1 dx2y2 Ryd( 5d) 0.00008 21 Ag 1 dz2 Val( 4d) 1.97868 22 Ag 1 dz2 Ryd( 5d) 0.00011 23 C 2 S Cor( 1S) 1.99977 24 C 2 S Val( 2S) 1.48646 25 C 2 S Ryd( 3S) 0.01756 26 C 2 px Val( 2p) 0.77980 27 C 2 px Ryd( 3p) 0.00853 28 C 2 py Val( 2p) 0.80300 29 C 2 py Ryd( 3p) 0.01247 30 C 2 pz Val( 2p) 0.76353 31 C 2 pz Ryd( 3p) 0.00598 32 O 3 S Cor( 1S) 1.99985 33 O 3 S Val( 2S) 1.72047 34 O 3 S Ryd( 3S) 0.00267 35 O 3 px Val( 2p) 1.61172 36 O 3 px Ryd( 3p) 0.00176 37 O 3 py Val( 2p) 1.62978 38 O 3 py Ryd( 3p) 0.00188 39 O 3 pz Val( 2p) 1.60147 40 O 3 pz Ryd( 3p) 0.00264 [ 28 electrons found in the effective core potential] WARNING: 4 low occupancy (<1.9990e) core orbitals found on Ag 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Ag 1 -1.55067 35.99203 12.53991 0.01872 48.55067 C 2 0.12290 1.99977 3.83280 0.04453 5.87710 O 3 -0.57224 1.99985 6.56344 0.00894 8.57224 ======================================================================= * Total * -2.00000 39.99165 22.93615 0.07220 63.00000 Natural Population -------------------------------------------------------- Effective Core 28.00000 Core 11.99165 ( 99.9304% of 12) Valence 22.93615 ( 99.7224% of 23) Natural Minimal Basis 62.92780 ( 99.8854% of 63) Natural Rydberg Basis 0.07220 ( 0.1146% of 63) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Ag 1 [core]5S( 1.42)4d( 9.79)5p( 1.33)6S( 0.01)6p( 0.01) C 2 [core]2S( 1.49)2p( 2.35)3S( 0.02)3p( 0.03) O 3 [core]2S( 1.72)2p( 4.84)3p( 0.01) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 1.1108 0.2520 2. C 1.1108 0.0000 1.8698 3. O 0.2520 1.8698 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Ag 1.3628 2. C 2.9806 3. O 2.1219 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.8212 -0.0347 2. C 0.8212 0.0000 1.2479 3. O -0.0347 1.2479 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Ag 0.7864 2. C 2.0691 3. O 1.2131 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 2.0964 -0.8622 2. C 2.0964 0.0000 2.2582 3. O -0.8622 2.2582 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Ag 1.2343 2. C 4.3547 3. O 1.3961 *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Ag 1 S Cor( 4S) 0.99871 -3.23918 2 Ag 1 S Val( 5S) 0.72543 0.14713 3 Ag 1 S Ryd( 6S) 0.00398 1.32721 4 Ag 1 px Cor( 4p) 0.99948 -1.92225 5 Ag 1 px Val( 5p) 0.46603 0.23506 6 Ag 1 px Ryd( 6p) 0.00144 0.42050 7 Ag 1 py Cor( 4p) 0.99896 -1.92342 8 Ag 1 py Val( 5p) 0.35919 0.24573 9 Ag 1 py Ryd( 6p) 0.00186 0.48799 10 Ag 1 pz Cor( 4p) 0.99897 -1.92000 11 Ag 1 pz Val( 5p) 0.20325 0.25609 12 Ag 1 pz Ryd( 6p) 0.00246 0.55620 13 Ag 1 dxy Val( 4d) 0.98226 -0.00784 14 Ag 1 dxy Ryd( 5d) 0.00009 1.00768 15 Ag 1 dxz Val( 4d) 0.97568 -0.00524 16 Ag 1 dxz Ryd( 5d) 0.00020 1.09958 17 Ag 1 dyz Val( 4d) 0.96422 -0.00798 18 Ag 1 dyz Ryd( 5d) 0.00033 1.37647 19 Ag 1 dx2y2 Val( 4d) 0.98613 -0.00802 20 Ag 1 dx2y2 Ryd( 5d) 0.00005 0.96478 21 Ag 1 dz2 Val( 4d) 0.98925 -0.00707 22 Ag 1 dz2 Ryd( 5d) 0.00006 1.12454 23 C 2 S Cor( 1S) 0.99988 -9.86792 24 C 2 S Val( 2S) 0.74540 -0.11564 25 C 2 S Ryd( 3S) 0.00880 1.21656 26 C 2 px Val( 2p) 0.43982 0.21337 27 C 2 px Ryd( 3p) 0.00489 0.70573 28 C 2 py Val( 2p) 0.43299 0.24207 29 C 2 py Ryd( 3p) 0.00660 0.85228 30 C 2 pz Val( 2p) 0.37653 0.15803 31 C 2 pz Ryd( 3p) 0.00248 0.88733 32 O 3 S Cor( 1S) 0.99992 -18.64851 33 O 3 S Val( 2S) 0.86115 -0.67099 34 O 3 S Ryd( 3S) 0.00133 1.99365 35 O 3 px Val( 2p) 0.82944 -0.05483 36 O 3 px Ryd( 3p) 0.00120 0.96658 37 O 3 py Val( 2p) 0.82984 -0.07357 38 O 3 py Ryd( 3p) 0.00114 0.94698 39 O 3 pz Val( 2p) 0.79933 -0.02000 40 O 3 pz Ryd( 3p) 0.00123 1.07609 [ 14 electrons found in the effective core potential] WARNING: 3 low occupancy (<0.9990e) core orbitals found on Ag 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Ag 1 -1.15803 17.99612 6.65144 0.01047 24.65803 C 2 -0.01739 0.99988 1.99474 0.02277 3.01739 O 3 -0.32457 0.99992 3.31975 0.00490 4.32457 ======================================================================= * Total * -1.50000 19.99593 11.96593 0.03814 32.00000 Natural Population -------------------------------------------------------- Effective Core 14.00000 Core 5.99593 ( 99.9322% of 6) Valence 11.96593 ( 99.7161% of 12) Natural Minimal Basis 31.96186 ( 99.8808% of 32) Natural Rydberg Basis 0.03814 ( 0.1192% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Ag 1 [core]5S( 0.73)4d( 4.90)5p( 1.03)6p( 0.01) C 2 [core]2S( 0.75)2p( 1.25)3S( 0.01)3p( 0.01) O 3 [core]2S( 0.86)2p( 2.46) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.3706 0.0946 2. C 0.3706 0.0000 0.4313 3. O 0.0946 0.4313 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Ag 0.4652 2. C 0.8019 3. O 0.5258 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.4661 -0.0288 2. C 0.4661 0.0000 0.5975 3. O -0.0288 0.5975 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Ag 0.4373 2. C 1.0636 3. O 0.5687 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 1.4605 -0.6895 2. C 1.4605 0.0000 0.9549 3. O -0.6895 0.9549 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Ag 0.7710 2. C 2.4155 3. O 0.2654 NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 31.38418 0.61582 6 5 0 7 2 3 0.09 2(2) 0.90 31.11362 0.88638 6 6 0 6 2 2 0.00 3(3) 0.90 31.34582 0.65418 6 3 0 9 3 3 0.37 4(4) 0.90 30.73918 1.26082 6 4 0 8 4 4 0.43 5(5) 0.90 31.27668 0.72332 6 3 0 9 3 3 0.43 6(6) 0.90 31.27668 0.72332 6 3 0 9 3 3 0.43 7(7) 0.90 31.27668 0.72332 6 3 0 9 3 3 0.43 8(8) 0.90 31.27668 0.72332 6 3 0 9 3 3 0.43 9(9) 0.90 31.27668 0.72332 6 3 0 9 3 3 0.43 10(1) 0.80 31.50748 0.49252 6 3 0 9 0 3 0.09 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 3 low occupancy (<0.9990e) core orbitals found on Ag 1 -------------------------------------------------------- Effective Core 14.00000 Core 5.99549 ( 99.925% of 6) Valence Lewis 11.51199 ( 95.933% of 12) ================== ============================ Total Lewis 31.50748 ( 98.461% of 32) ----------------------------------------------------- Valence non-Lewis 0.47440 ( 1.482% of 32) Rydberg non-Lewis 0.01812 ( 0.057% of 32) ================== ============================ Total non-Lewis 0.49252 ( 1.539% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99878) BD ( 1)Ag 1 - C 2 ( 66.42%) 0.8150*Ag 1 s( 0.00%)p 1.00( 90.25%)d 0.11( 9.75%) 0.0000 -0.0001 0.0000 0.0000 0.7347 -0.0264 0.0000 0.5853 -0.0210 0.0000 0.1376 -0.0049 -0.0783 -0.0023 0.1943 0.0069 0.1167 0.0046 0.1912 0.0044 0.0582 0.0022 ( 33.58%) 0.5794* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7724 0.0497 0.6151 0.0396 0.1447 0.0093 2. (0.99904) BD ( 1) C 2 - O 3 ( 27.95%) 0.5286* C 2 s( 19.99%)p 4.00( 80.01%) 0.0000 0.4332 0.1107 0.5195 -0.0587 -0.5395 0.0742 -0.4798 -0.0021 ( 72.05%) 0.8488* O 3 s( 29.90%)p 2.34( 70.10%) 0.0000 0.5461 0.0282 -0.2612 0.0175 0.4776 -0.0227 -0.6355 0.0028 3. (0.99549) BD ( 2) C 2 - O 3 ( 25.64%) 0.5063* C 2 s( 5.74%)p16.41( 94.26%) 0.0002 0.2210 0.0927 0.1629 -0.0219 -0.4079 0.0352 0.8642 -0.0327 ( 74.36%) 0.8623* O 3 s( 14.89%)p 5.72( 85.11%) 0.0000 0.3854 0.0189 -0.4097 0.0127 0.3370 -0.0158 0.7545 -0.0005 4. (0.99864) CR ( 1)Ag 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 0.0036 0.0001 0.0000 -0.0005 0.0000 0.0000 0.0011 0.0000 0.0000 -0.0018 -0.0001 -0.0010 0.0000 0.0010 0.0000 -0.0015 -0.0001 -0.0005 0.0000 0.0002 0.0000 5. (0.99940) CR ( 2)Ag 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0036 0.0001 1.0000 -0.0005 0.0000 0.0000 0.0011 0.0000 0.0000 -0.0018 -0.0001 -0.0014 0.0000 0.0012 0.0000 -0.0016 -0.0001 -0.0006 0.0000 -0.0006 0.0000 6. (0.99877) CR ( 3)Ag 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0054 0.0001 0.0000 -0.0008 0.0001 -1.0000 0.0016 -0.0001 0.0000 -0.0027 -0.0001 -0.0020 -0.0001 0.0017 0.0001 -0.0024 -0.0001 -0.0009 0.0000 -0.0007 0.0000 7. (0.99888) CR ( 4)Ag 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0039 0.0001 0.0000 -0.0006 0.0000 0.0000 0.0012 0.0000 1.0000 -0.0020 -0.0001 -0.0012 0.0000 0.0012 0.0000 -0.0018 -0.0001 -0.0006 0.0000 -0.0001 0.0000 8. (0.99988) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 -0.0002 0.0000 0.0003 0.0000 -0.0002 0.0000 9. (0.99992) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 10. (1.00000) LP ( 1)Ag 1 s( 0.01%)p 1.00( 0.50%)d99.99( 99.49%) 0.0000 0.0093 0.0020 0.0000 -0.0542 0.0067 0.0000 -0.0430 0.0025 0.0000 -0.0145 0.0008 0.6910 0.0000 0.6857 -0.0008 0.0019 -0.0010 0.0026 -0.0001 -0.2172 0.0013 11. (1.00000) LP ( 2)Ag 1 s( 0.00%)p 1.00( 3.70%)d26.06( 96.30%) 0.0000 0.0011 0.0002 0.0000 -0.1483 0.0120 0.0000 -0.1181 0.0092 0.0000 -0.0283 0.0022 -0.1197 -0.0001 0.0802 0.0000 -0.1821 -0.0002 0.9519 0.0005 -0.0551 0.0002 12. (1.00000) LP ( 3)Ag 1 s( 0.00%)p 1.00( 5.57%)d16.95( 94.43%) 0.0000 0.0036 0.0008 0.0000 0.1820 -0.0163 0.0000 0.1451 -0.0141 0.0000 0.0323 -0.0032 0.4257 -0.0004 -0.5121 0.0016 -0.6180 0.0012 0.0062 -0.0001 -0.3447 0.0011 13. (0.99934) LP ( 4)Ag 1 s( 23.45%)p 0.04( 1.05%)d 3.22( 75.50%) -0.0001 0.4842 0.0035 0.0000 -0.0254 0.0074 0.0000 0.0510 -0.0143 0.0000 -0.0811 0.0210 0.3068 -0.0031 -0.3869 0.0031 0.6567 -0.0053 0.1837 -0.0016 -0.2149 0.0016 14. (0.99599) LP ( 5)Ag 1 s( 2.89%)p 0.78( 2.25%)d32.83( 94.86%) -0.0008 0.1695 0.0131 0.0001 -0.0355 -0.0052 0.0000 0.0741 0.0061 -0.0005 -0.1252 0.0016 0.3830 -0.0013 -0.1119 0.0026 -0.1293 -0.0041 0.0832 -0.0010 0.8751 0.0012 15. (0.82175) LP ( 6)Ag 1 s( 53.47%)p 0.36( 19.36%)d 0.51( 27.18%) -0.0046 0.7310 0.0183 -0.0049 -0.1085 0.0092 0.0073 0.2218 -0.0082 -0.0052 -0.3635 -0.0146 -0.2802 -0.0073 0.2395 0.0081 -0.3312 -0.0119 -0.1256 -0.0038 -0.1007 -0.0003 16. (0.12280) LP*( 7)Ag 1 s( 21.56%)p 3.52( 75.98%)d 0.11( 2.46%) 0.0000 0.4393 -0.1505 0.0000 0.2452 0.0456 0.0000 -0.4670 -0.0844 0.0000 0.6775 0.1156 -0.0368 0.0050 0.0596 -0.0046 -0.1155 0.0097 -0.0276 0.0027 0.0736 -0.0062 17. (0.00163) LP*( 8)Ag 1 s( 17.98%)p 4.20( 75.51%)d 0.36( 6.51%) 0.0000 0.0064 0.4239 0.0000 0.4928 0.1043 0.0000 -0.5173 -0.0834 0.0000 -0.4310 -0.2025 -0.0019 0.1017 -0.0029 -0.1332 0.0038 0.1811 0.0003 0.0571 -0.0015 0.0313 18. (0.88739) LP ( 1) C 2 s( 75.68%)p 0.32( 24.32%) -0.0005 0.8695 -0.0269 -0.3087 -0.0164 0.3832 0.0190 0.0186 0.0072 19. (0.98525) LP ( 1) O 3 s( 55.28%)p 0.81( 44.72%) -0.0003 0.7432 -0.0214 0.4051 0.0055 -0.5265 -0.0077 0.0759 0.0033 20. (0.82898) LP ( 2) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 0.0055 0.6164 0.0043 0.1450 0.0010 21. (0.00061) RY*( 1)Ag 1 s( 71.36%)p 0.32( 22.84%)d 0.08( 5.80%) 0.0000 0.0271 0.8443 0.0000 -0.1775 0.0857 0.0000 0.1582 -0.1659 0.0000 0.2749 0.2480 -0.0084 0.0220 0.0078 0.1090 -0.0135 -0.1794 -0.0042 -0.0262 0.0038 0.1115 22. (0.00017) RY*( 2)Ag 1 s( 2.69%)p18.33( 49.33%)d17.83( 47.98%) 0.0000 0.0499 0.1563 0.0000 -0.2108 0.1124 0.0000 0.1972 -0.0094 0.0000 0.2868 -0.5612 0.0040 0.1963 -0.0002 -0.2343 -0.0018 0.4947 0.0007 0.1252 0.0074 -0.3549 23. (0.00007) RY*( 3)Ag 1 s( 3.92%)p21.92( 85.88%)d 2.60( 10.20%) 24. (0.00006) RY*( 4)Ag 1 s( 0.00%)p 1.00( 15.80%)d 5.33( 84.20%) 25. (0.00000) RY*( 5)Ag 1 s( 1.24%)p 2.03( 2.52%)d77.55( 96.24%) 26. (0.00000) RY*( 6)Ag 1 s( 1.09%)p36.70( 40.11%)d53.80( 58.80%) 27. (0.00000) RY*( 7)Ag 1 s( 0.11%)p99.99( 59.77%)d99.99( 40.11%) 28. (0.00000) RY*( 8)Ag 1 s( 0.04%)p75.19( 3.04%)d99.99( 96.92%) 29. (0.00000) RY*( 9)Ag 1 s( 0.19%)p99.99( 46.56%)d99.99( 53.25%) 30. (0.00760) RY*( 1) C 2 s( 26.77%)p 2.74( 73.23%) 0.0000 -0.0850 0.5104 -0.0853 -0.4941 0.1098 0.6617 -0.0112 -0.1757 31. (0.00347) RY*( 2) C 2 s( 7.69%)p12.00( 92.31%) 0.0000 0.0119 0.2771 -0.0129 0.3288 0.0245 -0.2060 -0.0352 -0.8778 32. (0.00283) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0497 -0.7723 0.0396 -0.6152 0.0093 -0.1448 33. (0.00064) RY*( 4) C 2 s( 64.12%)p 0.56( 35.88%) 0.0000 -0.0062 0.8007 -0.0422 0.2114 0.0562 -0.3640 -0.0137 0.4201 34. (0.00129) RY*( 1) O 3 s( 1.95%)p50.40( 98.05%) 0.0000 -0.0019 0.1395 0.0060 0.2051 -0.0073 -0.0318 -0.0008 -0.9682 35. (0.00123) RY*( 2) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 -0.0055 0.7742 -0.0044 0.6163 -0.0010 0.1438 36. (0.00012) RY*( 3) O 3 s( 26.91%)p 2.72( 73.09%) 0.0000 -0.0296 0.5179 0.0221 0.4937 -0.0289 -0.6673 0.0050 0.2015 37. (0.00003) RY*( 4) O 3 s( 71.08%)p 0.41( 28.92%) 38. (0.16829) BD*( 1)Ag 1 - C 2 ( 33.58%) 0.5794*Ag 1 s( 0.00%)p 1.00( 90.25%)d 0.11( 9.75%) 0.0000 0.0001 0.0000 0.0000 -0.7347 0.0264 0.0000 -0.5853 0.0210 0.0000 -0.1376 0.0049 0.0783 0.0023 -0.1943 -0.0069 -0.1167 -0.0046 -0.1912 -0.0044 -0.0582 -0.0022 ( 66.42%) -0.8150* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.7724 -0.0497 -0.6151 -0.0396 -0.1447 -0.0093 39. (0.04669) BD*( 1) C 2 - O 3 ( 72.05%) 0.8488* C 2 s( 19.99%)p 4.00( 80.01%) 0.0000 0.4332 0.1107 0.5195 -0.0587 -0.5395 0.0742 -0.4798 -0.0021 ( 27.95%) -0.5286* O 3 s( 29.90%)p 2.34( 70.10%) 0.0000 0.5461 0.0282 -0.2612 0.0175 0.4776 -0.0227 -0.6355 0.0028 40. (0.13499) BD*( 2) C 2 - O 3 ( 74.36%) 0.8623* C 2 s( 5.74%)p16.41( 94.26%) 0.0002 0.2210 0.0927 0.1629 -0.0219 -0.4079 0.0352 0.8642 -0.0327 ( 25.64%) -0.5063* O 3 s( 14.89%)p 5.72( 85.11%) 0.0000 0.3854 0.0189 -0.4097 0.0127 0.3370 -0.0158 0.7545 -0.0005 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Ag 1 - C 2 43.7 299.7 98.3 218.5 90.0 81.7 38.5 90.0 2. BD ( 1) C 2 - O 3 82.9 307.5 126.3 314.7 43.9 140.8 118.2 44.4 3. BD ( 2) C 2 - O 3 82.9 307.5 25.6 290.7 58.6 34.1 141.0 64.0 16. LP*( 7)Ag 1 -- -- 38.2 297.8 -- -- -- -- 19. LP ( 1) O 3 -- -- 83.3 307.5 -- -- -- -- 20. LP ( 2) O 3 -- -- 81.7 38.5 -- -- -- -- 38. BD*( 1)Ag 1 - C 2 43.7 299.7 98.3 218.5 90.0 81.7 38.5 90.0 40. BD*( 2) C 2 - O 3 82.9 307.5 25.6 290.7 58.6 34.1 141.0 64.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Ag 1 - C 2 / 35. RY*( 2) O 3 0.67 0.86 0.030 1. BD ( 1)Ag 1 - C 2 / 38. BD*( 1)Ag 1 - C 2 8.40 0.09 0.037 2. BD ( 1) C 2 - O 3 / 16. LP*( 7)Ag 1 2.34 0.92 0.062 2. BD ( 1) C 2 - O 3 / 30. RY*( 1) C 2 0.61 1.37 0.037 3. BD ( 2) C 2 - O 3 / 39. BD*( 1) C 2 - O 3 0.37 1.05 0.025 3. BD ( 2) C 2 - O 3 / 40. BD*( 2) C 2 - O 3 0.51 0.83 0.028 4. CR ( 1)Ag 1 / 16. LP*( 7)Ag 1 1.83 3.53 0.108 4. CR ( 1)Ag 1 / 30. RY*( 1) C 2 0.49 3.98 0.056 4. CR ( 1)Ag 1 / 40. BD*( 2) C 2 - O 3 5.43 3.71 0.192 5. CR ( 2)Ag 1 / 40. BD*( 2) C 2 - O 3 0.28 2.39 0.035 6. CR ( 3)Ag 1 / 40. BD*( 2) C 2 - O 3 0.76 2.39 0.058 7. CR ( 4)Ag 1 / 40. BD*( 2) C 2 - O 3 0.80 2.38 0.059 8. CR ( 1) C 2 / 16. LP*( 7)Ag 1 3.60 10.15 0.258 8. CR ( 1) C 2 / 36. RY*( 3) O 3 0.41 11.10 0.086 9. CR ( 1) O 3 / 16. LP*( 7)Ag 1 0.32 18.94 0.104 9. CR ( 1) O 3 / 30. RY*( 1) C 2 2.62 19.39 0.286 13. LP ( 4)Ag 1 / 33. RY*( 4) C 2 0.46 1.58 0.034 13. LP ( 4)Ag 1 / 39. BD*( 1) C 2 - O 3 0.27 0.68 0.017 13. LP ( 4)Ag 1 / 40. BD*( 2) C 2 - O 3 0.41 0.45 0.019 14. LP ( 5)Ag 1 / 16. LP*( 7)Ag 1 0.44 0.29 0.015 14. LP ( 5)Ag 1 / 39. BD*( 1) C 2 - O 3 2.08 0.69 0.049 15. LP ( 6)Ag 1 / 16. LP*( 7)Ag 1 2.91 0.17 0.029 15. LP ( 6)Ag 1 / 21. RY*( 1)Ag 1 0.29 0.53 0.017 15. LP ( 6)Ag 1 / 23. RY*( 3)Ag 1 0.31 0.59 0.019 15. LP ( 6)Ag 1 / 39. BD*( 1) C 2 - O 3 0.39 0.57 0.020 15. LP ( 6)Ag 1 / 40. BD*( 2) C 2 - O 3 13.17 0.35 0.087 16. LP*( 7)Ag 1 / 17. LP*( 8)Ag 1 1.15 0.45 0.082 16. LP*( 7)Ag 1 / 21. RY*( 1)Ag 1 0.75 0.37 0.060 16. LP*( 7)Ag 1 / 22. RY*( 2)Ag 1 1.04 1.12 0.123 16. LP*( 7)Ag 1 / 23. RY*( 3)Ag 1 2.30 0.42 0.112 16. LP*( 7)Ag 1 / 30. RY*( 1) C 2 0.50 0.45 0.053 16. LP*( 7)Ag 1 / 31. RY*( 2) C 2 0.33 0.37 0.040 16. LP*( 7)Ag 1 / 39. BD*( 1) C 2 - O 3 0.34 0.40 0.036 16. LP*( 7)Ag 1 / 40. BD*( 2) C 2 - O 3 0.48 0.18 0.023 18. LP ( 1) C 2 / 16. LP*( 7)Ag 1 42.99 0.43 0.173 18. LP ( 1) C 2 / 17. LP*( 8)Ag 1 0.99 0.89 0.040 18. LP ( 1) C 2 / 21. RY*( 1)Ag 1 0.41 0.80 0.024 18. LP ( 1) C 2 / 22. RY*( 2)Ag 1 0.98 1.55 0.052 18. LP ( 1) C 2 / 23. RY*( 3)Ag 1 1.15 0.85 0.042 18. LP ( 1) C 2 / 30. RY*( 1) C 2 0.30 0.89 0.022 18. LP ( 1) C 2 / 40. BD*( 2) C 2 - O 3 1.80 0.61 0.042 19. LP ( 1) O 3 / 16. LP*( 7)Ag 1 1.83 0.70 0.048 19. LP ( 1) O 3 / 30. RY*( 1) C 2 6.20 1.16 0.107 20. LP ( 2) O 3 / 32. RY*( 3) C 2 2.60 0.65 0.057 20. LP ( 2) O 3 / 35. RY*( 2) O 3 0.39 1.03 0.028 20. LP ( 2) O 3 / 38. BD*( 1)Ag 1 - C 2 53.78 0.25 0.148 38. BD*( 1)Ag 1 - C 2 / 32. RY*( 3) C 2 0.29 0.40 0.033 38. BD*( 1)Ag 1 - C 2 / 35. RY*( 2) O 3 0.59 0.77 0.065 40. BD*( 2) C 2 - O 3 / 17. LP*( 8)Ag 1 0.57 0.28 0.043 40. BD*( 2) C 2 - O 3 / 30. RY*( 1) C 2 4.58 0.28 0.119 40. BD*( 2) C 2 - O 3 / 31. RY*( 2) C 2 2.00 0.20 0.067 40. BD*( 2) C 2 - O 3 / 34. RY*( 1) O 3 1.19 0.65 0.095 40. BD*( 2) C 2 - O 3 / 36. RY*( 3) O 3 1.02 0.76 0.096 40. BD*( 2) C 2 - O 3 / 37. RY*( 4) O 3 0.33 1.17 0.068 40. BD*( 2) C 2 - O 3 / 39. BD*( 1) C 2 - O 3 41.40 0.22 0.285 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (COAg) 1. BD ( 1)Ag 1 - C 2 0.99878 0.13691 38(g),35(v) 2. BD ( 1) C 2 - O 3 0.99904 -0.62996 16(v),30(g),39(g) 3. BD ( 2) C 2 - O 3 0.99549 -0.36337 40(g),39(g) 4. CR ( 1)Ag 1 0.99864 -3.24120 40(v),16(g),30(v) 5. CR ( 2)Ag 1 0.99940 -1.92215 40(v) 6. CR ( 3)Ag 1 0.99877 -1.92316 40(v) 7. CR ( 4)Ag 1 0.99888 -1.91978 40(v) 8. CR ( 1) C 2 0.99988 -9.86857 16(v),36(v) 9. CR ( 1) O 3 0.99992 -18.64948 30(v),16(r) 10. LP ( 1)Ag 1 1.00000 -0.00242 11. LP ( 2)Ag 1 1.00000 -0.00081 12. LP ( 3)Ag 1 1.00000 0.00643 13. LP ( 4)Ag 1 0.99934 0.01246 40(v),33(v),39(v) 14. LP ( 5)Ag 1 0.99599 -0.00014 39(v),16(g),40(v) 15. LP ( 6)Ag 1 0.82175 0.11902 40(v),16(g),39(v),23(g) 21(g) 16. LP*( 7)Ag 1 0.12280 0.28597 23(g),17(g),22(g),21(g) 30(v),31(v) 17. LP*( 8)Ag 1 0.00163 0.74000 18. LP ( 1) C 2 0.88739 -0.14528 16(v),40(g),23(v),17(v) 22(v),21(v),30(g) 19. LP ( 1) O 3 0.98525 -0.41541 30(v),16(r) 20. LP ( 2) O 3 0.82898 -0.02964 38(v),32(v),35(g) 21. RY*( 1)Ag 1 0.00061 0.65225 22. RY*( 2)Ag 1 0.00017 1.40710 23. RY*( 3)Ag 1 0.00007 0.70815 24. RY*( 4)Ag 1 0.00006 0.91048 25. RY*( 5)Ag 1 0.00000 0.93688 26. RY*( 6)Ag 1 0.00000 0.81372 27. RY*( 7)Ag 1 0.00000 0.79399 28. RY*( 8)Ag 1 0.00000 0.89904 29. RY*( 9)Ag 1 0.00000 0.73051 30. RY*( 1) C 2 0.00760 0.74018 31. RY*( 2) C 2 0.00347 0.66040 32. RY*( 3) C 2 0.00283 0.62361 33. RY*( 4) C 2 0.00064 1.59513 34. RY*( 1) O 3 0.00129 1.11222 35. RY*( 2) O 3 0.00123 0.99807 36. RY*( 3) O 3 0.00012 1.22849 37. RY*( 4) O 3 0.00003 1.63909 38. BD*( 1)Ag 1 - C 2 0.16829 0.22423 35(v),32(g) 39. BD*( 1) C 2 - O 3 0.04669 0.68796 40. BD*( 2) C 2 - O 3 0.13499 0.46422 39(g),30(g),31(g),34(g) 36(g),17(v),37(g),16(v) ------------------------------- Total Lewis 31.50748 ( 98.4609%) Valence non-Lewis 0.47440 ( 1.4825%) Rydberg non-Lewis 0.01812 ( 0.0566%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 -1.50000 Sorting of NBOs: 9 8 4 6 5 7 2 19 3 18 Sorting of NBOs: 20 10 11 14 12 13 15 1 38 16 Sorting of NBOs: 40 32 21 31 39 23 29 17 30 27 Sorting of NBOs: 26 28 24 25 35 34 36 22 33 37 Reordering of NBOs for storage: 9 8 4 6 5 7 2 19 3 18 Reordering of NBOs for storage: 20 10 11 14 12 13 15 1 38 16 Reordering of NBOs for storage: 40 39 17 32 21 31 23 29 30 27 Reordering of NBOs for storage: 26 28 24 25 35 34 36 22 33 37 Labels of output orbitals: CR CR CR CR CR CR BD LP BD LP LP LP LP LP LP LP LP BD BD* LP* Labels of output orbitals: BD* BD* LP* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Ag 1 S Cor( 4S) 0.99876 -3.23903 2 Ag 1 S Val( 5S) 0.69216 0.15518 3 Ag 1 S Ryd( 6S) 0.00349 1.33390 4 Ag 1 px Cor( 4p) 0.99933 -1.92209 5 Ag 1 px Val( 5p) 0.01830 0.25579 6 Ag 1 px Ryd( 6p) 0.00060 0.42634 7 Ag 1 py Cor( 4p) 0.99886 -1.92335 8 Ag 1 py Val( 5p) 0.07472 0.25992 9 Ag 1 py Ryd( 6p) 0.00128 0.49231 10 Ag 1 pz Cor( 4p) 0.99896 -1.91995 11 Ag 1 pz Val( 5p) 0.20646 0.25885 12 Ag 1 pz Ryd( 6p) 0.00231 0.55763 13 Ag 1 dxy Val( 4d) 0.98292 -0.00767 14 Ag 1 dxy Ryd( 5d) 0.00013 1.01043 15 Ag 1 dxz Val( 4d) 0.97477 -0.00471 16 Ag 1 dxz Ryd( 5d) 0.00011 1.10228 17 Ag 1 dyz Val( 4d) 0.96416 -0.00774 18 Ag 1 dyz Ryd( 5d) 0.00025 1.37859 19 Ag 1 dx2y2 Val( 4d) 0.98556 -0.00749 20 Ag 1 dx2y2 Ryd( 5d) 0.00003 0.96817 21 Ag 1 dz2 Val( 4d) 0.98943 -0.00699 22 Ag 1 dz2 Ryd( 5d) 0.00006 1.12541 23 C 2 S Cor( 1S) 0.99988 -9.86648 24 C 2 S Val( 2S) 0.74106 -0.10803 25 C 2 S Ryd( 3S) 0.00876 1.22162 26 C 2 px Val( 2p) 0.33998 0.22984 27 C 2 px Ryd( 3p) 0.00364 0.71149 28 C 2 py Val( 2p) 0.37001 0.25322 29 C 2 py Ryd( 3p) 0.00586 0.85593 30 C 2 pz Val( 2p) 0.38701 0.15909 31 C 2 pz Ryd( 3p) 0.00350 0.88753 32 O 3 S Cor( 1S) 0.99993 -18.64588 33 O 3 S Val( 2S) 0.85932 -0.66162 34 O 3 S Ryd( 3S) 0.00133 1.99670 35 O 3 px Val( 2p) 0.78228 -0.03885 36 O 3 px Ryd( 3p) 0.00056 0.97129 37 O 3 py Val( 2p) 0.79994 -0.06231 38 O 3 py Ryd( 3p) 0.00074 0.95036 39 O 3 pz Val( 2p) 0.80215 -0.01774 40 O 3 pz Ryd( 3p) 0.00141 1.07677 [ 14 electrons found in the effective core potential] WARNING: 3 low occupancy (<0.9990e) core orbitals found on Ag 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Ag 1 -0.39263 17.99591 5.88847 0.00826 23.89263 C 2 0.14030 0.99988 1.83806 0.02176 2.85970 O 3 -0.24766 0.99993 3.24370 0.00404 4.24766 ======================================================================= * Total * -0.50000 19.99572 10.97023 0.03406 31.00000 Natural Population -------------------------------------------------------- Effective Core 14.00000 Core 5.99572 ( 99.9286% of 6) Valence 10.97023 ( 99.7293% of 11) Natural Minimal Basis 30.96594 ( 99.8901% of 31) Natural Rydberg Basis 0.03406 ( 0.1099% of 31) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Ag 1 [core]5S( 0.69)4d( 4.90)5p( 0.30) C 2 [core]2S( 0.74)2p( 1.10)3S( 0.01)3p( 0.01) O 3 [core]2S( 0.86)2p( 2.38) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.2503 0.0580 2. C 0.2503 0.0000 0.5108 3. O 0.0580 0.5108 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Ag 0.3083 2. C 0.7611 3. O 0.5688 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.3551 -0.0059 2. C 0.3551 0.0000 0.6504 3. O -0.0059 0.6504 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Ag 0.3492 2. C 1.0054 3. O 0.6444 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.6359 -0.1727 2. C 0.6359 0.0000 1.3033 3. O -0.1727 1.3033 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Ag 0.4633 2. C 1.9392 3. O 1.1306 NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 30.65531 0.34469 6 5 0 6 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 3 low occupancy (<0.9990e) core orbitals found on Ag 1 -------------------------------------------------------- Effective Core 14.00000 Core 5.99570 ( 99.928% of 6) Valence Lewis 10.65961 ( 96.906% of 11) ================== ============================ Total Lewis 30.65531 ( 98.888% of 31) ----------------------------------------------------- Valence non-Lewis 0.33314 ( 1.075% of 31) Rydberg non-Lewis 0.01155 ( 0.037% of 31) ================== ============================ Total non-Lewis 0.34469 ( 1.112% of 31) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.91101) BD ( 1)Ag 1 - C 2 ( 13.43%) 0.3665*Ag 1 s( 12.63%)p 6.83( 86.20%)d 0.09( 1.17%) 0.0000 0.3196 -0.1554 0.0000 0.2336 0.0393 0.0000 -0.4700 -0.0775 0.0000 0.7514 0.1197 0.0137 -0.0007 0.0180 -0.0016 -0.0566 0.0047 -0.0052 0.0005 0.0888 -0.0069 ( 86.57%) 0.9304* C 2 s( 62.27%)p 0.61( 37.73%) 0.0000 0.7830 -0.0979 -0.3284 -0.0993 0.4048 0.0535 0.0320 0.3030 2. (0.90327) BD ( 2)Ag 1 - C 2 ( 83.95%) 0.9162*Ag 1 s( 65.65%)p 0.14( 9.42%)d 0.38( 24.93%) 0.0001 0.8098 -0.0274 0.0000 -0.0601 0.0172 0.0000 0.1380 -0.0225 0.0000 -0.2659 0.0041 -0.2610 -0.0094 0.2321 0.0040 -0.3266 -0.0069 -0.1200 -0.0033 -0.0778 -0.0013 ( 16.05%) 0.4006* C 2 s( 6.01%)p15.64( 93.99%) 0.0000 0.2191 0.1099 -0.0081 0.1882 0.1733 -0.0907 -0.6942 -0.6199 3. (0.98371) BD ( 1) C 2 - O 3 ( 27.24%) 0.5219* C 2 s( 21.36%)p 3.68( 78.64%) 0.0000 0.4552 0.0797 0.5322 -0.1270 -0.6124 0.1106 -0.2375 0.2081 ( 72.76%) 0.8530* O 3 s( 36.37%)p 1.75( 63.63%) 0.0000 0.6023 0.0301 -0.3200 0.0192 0.5219 -0.0246 -0.5105 0.0022 4. (0.99928) BD ( 2) C 2 - O 3 ( 25.73%) 0.5072* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 -0.0001 0.7737 -0.0207 0.6163 -0.0164 0.1446 -0.0037 ( 74.27%) 0.8618* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0000 0.7741 0.0031 0.6163 0.0025 0.1446 0.0006 5. (0.91202) BD ( 3) C 2 - O 3 ( 15.45%) 0.3931* C 2 s( 15.68%)p 5.38( 84.32%) 0.0001 0.3531 0.1791 0.0265 0.1534 -0.1885 -0.0555 0.6628 -0.5840 ( 84.55%) 0.9195* O 3 s( 8.64%)p10.58( 91.36%) 0.0000 0.2936 0.0134 -0.3653 0.0086 0.2609 -0.0110 0.8438 0.0008 6. (0.99876) CR ( 1)Ag 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0004 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0006 0.0000 7. (0.99932) CR ( 2)Ag 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0008 0.0000 0.0005 0.0000 0.0008 0.0000 0.0002 0.0000 8. (0.99885) CR ( 3)Ag 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0007 0.0000 0.0004 0.0000 0.0006 0.0000 0.0002 0.0000 9. (0.99896) CR ( 4)Ag 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0002 0.0000 0.0001 0.0000 0.0001 0.0000 0.0002 0.0000 0.0005 0.0000 10. (0.99988) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 11. (0.99993) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 12. (1.00000) LP ( 1)Ag 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0011 -0.0011 0.0000 0.0008 0.0003 0.0000 0.0009 0.0016 0.0000 0.0028 0.0006 -0.4266 0.0008 0.0416 -0.0008 0.5314 -0.0009 -0.6512 0.0006 0.3316 -0.0017 13. (1.00000) LP ( 2)Ag 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0014 -0.0013 0.0000 -0.0015 -0.0017 0.0000 -0.0009 0.0004 0.0000 0.0030 0.0003 -0.6540 0.0007 -0.6239 0.0015 -0.0987 0.0011 0.3866 -0.0002 0.1541 -0.0013 14. (0.99905) LP ( 3)Ag 1 s( 20.31%)p 0.05( 0.93%)d 3.88( 78.76%) -0.0001 0.4506 -0.0053 0.0000 -0.0205 0.0068 0.0000 0.0446 -0.0130 0.0000 -0.0798 0.0189 0.3203 -0.0049 -0.3837 0.0011 0.6668 -0.0036 0.1878 -0.0017 -0.2406 0.0024 15. (0.99608) LP ( 4)Ag 1 s( 2.66%)p 0.83( 2.22%)d35.69( 95.11%) -0.0008 0.1630 0.0090 0.0001 -0.0326 -0.0052 0.0000 0.0708 0.0060 -0.0005 -0.1269 0.0022 0.3956 -0.0017 -0.1272 0.0020 -0.1052 -0.0035 0.0904 -0.0010 0.8713 0.0012 16. (0.97044) LP ( 5)Ag 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 0.0000 0.0000 0.0000 -0.0013 -0.0008 0.0128 -0.0010 -0.0006 0.0102 -0.0002 -0.0002 0.0024 -0.2505 -0.0005 0.6254 0.0008 0.3769 0.0004 0.6071 0.0014 0.1876 0.0002 17. (0.00187) LP*( 6)Ag 1 s( 16.09%)p 4.80( 77.27%)d 0.41( 6.63%) 0.0000 0.0133 0.4009 0.0000 0.5101 0.0945 0.0000 -0.5452 -0.0737 0.0000 -0.4053 -0.1916 -0.0012 0.1072 -0.0024 -0.1329 0.0024 0.1803 0.0002 0.0582 0.0009 0.0355 18. (0.00078) LP*( 7)Ag 1 s( 0.00%)p 1.00( 93.71%)d 0.07( 6.29%) 0.0000 0.0000 0.0003 0.0000 0.7491 0.0102 0.0000 0.5967 0.0080 0.0000 0.1404 0.0021 -0.0005 0.0535 -0.0003 -0.1824 -0.0007 -0.1278 0.0025 -0.0845 -0.0002 -0.0575 19. (0.98475) LP ( 1) O 3 s( 55.05%)p 0.82( 44.95%) -0.0003 0.7416 -0.0219 0.4052 0.0065 -0.5278 -0.0090 0.0808 0.0034 20. (0.00060) RY*( 1)Ag 1 s( 73.43%)p 0.28( 20.57%)d 0.08( 6.00%) 0.0000 0.0511 0.8554 0.0000 -0.1725 0.0764 0.0000 0.1573 -0.1534 0.0000 0.2496 0.2439 -0.0089 0.0337 0.0087 0.1094 -0.0143 -0.1794 -0.0045 -0.0235 0.0026 0.1174 21. (0.00019) RY*( 2)Ag 1 s( 3.37%)p15.06( 50.71%)d13.64( 45.93%) 0.0000 0.0593 0.1737 0.0000 -0.2066 0.0928 0.0000 0.1940 0.0205 0.0000 0.2787 -0.5831 0.0042 0.1939 0.0001 -0.2338 -0.0022 0.4864 0.0007 0.1235 0.0073 -0.3392 22. (0.00008) RY*( 3)Ag 1 s( 2.95%)p29.38( 86.72%)d 3.50( 10.33%) 23. (0.00000) RY*( 4)Ag 1 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.55%) 24. (0.00000) RY*( 5)Ag 1 s( 1.52%)p 2.50( 3.80%)d62.28( 94.68%) 25. (0.00000) RY*( 6)Ag 1 s( 0.01%)p 1.00( 9.35%)d 9.70( 90.65%) 26. (0.00000) RY*( 7)Ag 1 s( 0.15%)p99.99( 42.65%)d99.99( 57.20%) 27. (0.00000) RY*( 8)Ag 1 s( 0.07%)p21.69( 1.49%)d99.99( 98.44%) 28. (0.00000) RY*( 9)Ag 1 s( 1.16%)p13.39( 15.49%)d72.06( 83.36%) 29. (0.00789) RY*( 1) C 2 s( 25.07%)p 2.99( 74.93%) 0.0000 -0.0827 0.4939 -0.0850 -0.5069 0.1096 0.6715 -0.0121 -0.1485 30. (0.00078) RY*( 2) C 2 s( 69.61%)p 0.44( 30.39%) 0.0000 -0.0073 0.8343 -0.0436 0.2429 0.0588 -0.3778 -0.0172 0.3107 31. (0.00023) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 -0.0206 -0.7737 -0.0164 -0.6162 -0.0039 -0.1447 32. (0.00147) RY*( 1) O 3 s( 2.36%)p41.28( 97.64%) 0.0000 -0.0007 0.1538 0.0053 0.1863 -0.0069 -0.0060 0.0011 -0.9703 33. (0.00016) RY*( 2) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 -0.0031 0.7739 -0.0025 0.6165 -0.0006 0.1448 34. (0.00013) RY*( 3) O 3 s( 27.57%)p 2.63( 72.43%) 0.0000 -0.0297 0.5242 0.0211 0.4963 -0.0278 -0.6659 0.0057 0.1828 35. (0.00002) RY*( 4) O 3 s( 70.01%)p 0.43( 29.99%) 36. (0.03096) BD*( 1)Ag 1 - C 2 ( 86.57%) 0.9304*Ag 1 s( 12.63%)p 6.83( 86.20%)d 0.09( 1.17%) 0.0000 0.3196 -0.1554 0.0000 0.2336 0.0393 0.0000 -0.4700 -0.0775 0.0000 0.7514 0.1197 0.0137 -0.0007 0.0180 -0.0016 -0.0566 0.0047 -0.0052 0.0005 0.0888 -0.0069 ( 13.43%) -0.3665* C 2 s( 62.27%)p 0.61( 37.73%) 0.0000 0.7830 -0.0979 -0.3284 -0.0993 0.4048 0.0535 0.0320 0.3030 37. (0.12596) BD*( 2)Ag 1 - C 2 ( 16.05%) 0.4006*Ag 1 s( 65.65%)p 0.14( 9.42%)d 0.38( 24.93%) -0.0001 -0.8098 0.0274 0.0000 0.0601 -0.0172 0.0000 -0.1380 0.0225 0.0000 0.2659 -0.0041 0.2610 0.0094 -0.2321 -0.0040 0.3266 0.0069 0.1200 0.0033 0.0778 0.0013 ( 83.95%) -0.9162* C 2 s( 6.01%)p15.64( 93.99%) 0.0000 -0.2191 -0.1099 0.0081 -0.1882 -0.1733 0.0907 0.6942 0.6199 38. (0.01972) BD*( 1) C 2 - O 3 ( 72.76%) 0.8530* C 2 s( 21.36%)p 3.68( 78.64%) 0.0000 0.4552 0.0797 0.5322 -0.1270 -0.6124 0.1106 -0.2375 0.2081 ( 27.24%) -0.5219* O 3 s( 36.37%)p 1.75( 63.63%) 0.0000 0.6023 0.0301 -0.3200 0.0192 0.5219 -0.0246 -0.5105 0.0022 39. (0.02952) BD*( 2) C 2 - O 3 ( 74.27%) 0.8618* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 -0.0001 0.7737 -0.0207 0.6163 -0.0164 0.1446 -0.0037 ( 25.73%) -0.5072* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0000 0.7741 0.0031 0.6163 0.0025 0.1446 0.0006 40. (0.12433) BD*( 3) C 2 - O 3 ( 84.55%) 0.9195* C 2 s( 15.68%)p 5.38( 84.32%) 0.0001 0.3531 0.1791 0.0265 0.1534 -0.1885 -0.0555 0.6628 -0.5840 ( 15.45%) -0.3931* O 3 s( 8.64%)p10.58( 91.36%) 0.0000 0.2936 0.0134 -0.3653 0.0086 0.2609 -0.0110 0.8438 0.0008 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Ag 1 - C 2 43.7 299.7 35.1 296.5 8.8 61.9 133.0 75.4 2. BD ( 2)Ag 1 - C 2 43.7 299.7 -- -- -- 171.4 24.6 45.1 3. BD ( 1) C 2 - O 3 82.9 307.5 92.6 308.9 9.8 131.2 121.2 34.6 4. BD ( 2) C 2 - O 3 82.9 307.5 98.3 218.5 90.0 98.3 218.5 90.0 5. BD ( 3) C 2 - O 3 82.9 307.5 75.4 306.4 7.6 27.3 145.0 71.1 19. LP ( 1) O 3 -- -- 82.9 307.5 -- -- -- -- 37. BD*( 2)Ag 1 - C 2 43.7 299.7 -- -- -- 171.4 24.6 45.1 40. BD*( 3) C 2 - O 3 82.9 307.5 75.4 306.4 7.6 27.3 145.0 71.1 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Ag 1 - C 2 / 17. LP*( 6)Ag 1 1.41 0.80 0.045 1. BD ( 1)Ag 1 - C 2 / 20. RY*( 1)Ag 1 2.02 0.77 0.052 1. BD ( 1)Ag 1 - C 2 / 21. RY*( 2)Ag 1 1.12 1.53 0.055 1. BD ( 1)Ag 1 - C 2 / 22. RY*( 3)Ag 1 0.84 0.75 0.033 1. BD ( 1)Ag 1 - C 2 / 28. RY*( 9)Ag 1 0.31 1.05 0.024 1. BD ( 1)Ag 1 - C 2 / 29. RY*( 1) C 2 1.00 0.82 0.038 1. BD ( 1)Ag 1 - C 2 / 30. RY*( 2) C 2 0.53 1.66 0.039 1. BD ( 1)Ag 1 - C 2 / 32. RY*( 1) O 3 0.86 1.21 0.043 1. BD ( 1)Ag 1 - C 2 / 34. RY*( 3) O 3 0.37 1.32 0.029 1. BD ( 1)Ag 1 - C 2 / 36. BD*( 1)Ag 1 - C 2 0.67 0.42 0.022 1. BD ( 1)Ag 1 - C 2 / 37. BD*( 2)Ag 1 - C 2 24.66 0.45 0.135 1. BD ( 1)Ag 1 - C 2 / 40. BD*( 3) C 2 - O 3 24.80 0.64 0.162 2. BD ( 2)Ag 1 - C 2 / 20. RY*( 1)Ag 1 0.25 0.60 0.016 2. BD ( 2)Ag 1 - C 2 / 30. RY*( 2) C 2 0.37 1.50 0.031 2. BD ( 2)Ag 1 - C 2 / 36. BD*( 1)Ag 1 - C 2 3.85 0.26 0.041 2. BD ( 2)Ag 1 - C 2 / 38. BD*( 1) C 2 - O 3 1.03 0.73 0.036 2. BD ( 2)Ag 1 - C 2 / 40. BD*( 3) C 2 - O 3 11.31 0.48 0.095 3. BD ( 1) C 2 - O 3 / 29. RY*( 1) C 2 0.39 1.45 0.030 3. BD ( 1) C 2 - O 3 / 37. BD*( 2)Ag 1 - C 2 2.15 1.08 0.064 3. BD ( 1) C 2 - O 3 / 40. BD*( 3) C 2 - O 3 6.59 1.28 0.123 5. BD ( 3) C 2 - O 3 / 17. LP*( 6)Ag 1 2.08 0.92 0.058 5. BD ( 3) C 2 - O 3 / 20. RY*( 1)Ag 1 0.81 0.88 0.035 5. BD ( 3) C 2 - O 3 / 21. RY*( 2)Ag 1 1.54 1.64 0.066 5. BD ( 3) C 2 - O 3 / 22. RY*( 3)Ag 1 0.44 0.87 0.026 5. BD ( 3) C 2 - O 3 / 30. RY*( 2) C 2 0.40 1.78 0.035 5. BD ( 3) C 2 - O 3 / 37. BD*( 2)Ag 1 - C 2 23.70 0.57 0.149 5. BD ( 3) C 2 - O 3 / 38. BD*( 1) C 2 - O 3 5.66 1.01 0.099 6. CR ( 1)Ag 1 / 29. RY*( 1) C 2 0.49 3.98 0.056 6. CR ( 1)Ag 1 / 37. BD*( 2)Ag 1 - C 2 1.17 3.60 0.088 6. CR ( 1)Ag 1 / 38. BD*( 1) C 2 - O 3 0.40 4.05 0.052 6. CR ( 1)Ag 1 / 40. BD*( 3) C 2 - O 3 1.31 3.80 0.095 7. CR ( 2)Ag 1 / 37. BD*( 2)Ag 1 - C 2 0.49 2.29 0.045 7. CR ( 2)Ag 1 / 39. BD*( 2) C 2 - O 3 0.28 2.23 0.032 8. CR ( 3)Ag 1 / 37. BD*( 2)Ag 1 - C 2 1.23 2.29 0.071 9. CR ( 4)Ag 1 / 36. BD*( 1)Ag 1 - C 2 0.31 2.26 0.034 9. CR ( 4)Ag 1 / 37. BD*( 2)Ag 1 - C 2 0.93 2.28 0.062 10. CR ( 1) C 2 / 34. RY*( 3) O 3 0.41 11.10 0.085 10. CR ( 1) C 2 / 37. BD*( 2)Ag 1 - C 2 0.54 10.23 0.100 10. CR ( 1) C 2 / 40. BD*( 3) C 2 - O 3 1.48 10.42 0.168 11. CR ( 1) O 3 / 29. RY*( 1) C 2 2.63 19.38 0.286 14. LP ( 3)Ag 1 / 30. RY*( 2) C 2 0.71 1.57 0.042 14. LP ( 3)Ag 1 / 36. BD*( 1)Ag 1 - C 2 0.32 0.33 0.013 15. LP ( 4)Ag 1 / 38. BD*( 1) C 2 - O 3 1.93 0.81 0.050 16. LP ( 5)Ag 1 / 39. BD*( 2) C 2 - O 3 5.81 0.31 0.054 19. LP ( 1) O 3 / 29. RY*( 1) C 2 6.33 1.15 0.108 19. LP ( 1) O 3 / 36. BD*( 1)Ag 1 - C 2 2.68 0.75 0.057 19. LP ( 1) O 3 / 37. BD*( 2)Ag 1 - C 2 0.59 0.77 0.029 36. BD*( 1)Ag 1 - C 2 / 17. LP*( 6)Ag 1 0.29 0.38 0.073 36. BD*( 1)Ag 1 - C 2 / 21. RY*( 2)Ag 1 0.29 1.10 0.128 36. BD*( 1)Ag 1 - C 2 / 22. RY*( 3)Ag 1 0.56 0.33 0.098 36. BD*( 1)Ag 1 - C 2 / 37. BD*( 2)Ag 1 - C 2 2.96 0.03 0.028 37. BD*( 2)Ag 1 - C 2 / 17. LP*( 6)Ag 1 3.11 0.35 0.117 37. BD*( 2)Ag 1 - C 2 / 20. RY*( 1)Ag 1 4.70 0.32 0.137 37. BD*( 2)Ag 1 - C 2 / 21. RY*( 2)Ag 1 1.72 1.08 0.153 37. BD*( 2)Ag 1 - C 2 / 22. RY*( 3)Ag 1 2.68 0.30 0.101 37. BD*( 2)Ag 1 - C 2 / 26. RY*( 7)Ag 1 0.27 0.52 0.042 37. BD*( 2)Ag 1 - C 2 / 28. RY*( 9)Ag 1 0.44 0.60 0.058 37. BD*( 2)Ag 1 - C 2 / 29. RY*( 1) C 2 0.32 0.37 0.038 37. BD*( 2)Ag 1 - C 2 / 30. RY*( 2) C 2 0.27 1.21 0.064 37. BD*( 2)Ag 1 - C 2 / 38. BD*( 1) C 2 - O 3 1.44 0.44 0.083 37. BD*( 2)Ag 1 - C 2 / 40. BD*( 3) C 2 - O 3 11.58 0.19 0.120 39. BD*( 2) C 2 - O 3 / 31. RY*( 3) C 2 0.34 0.32 0.076 40. BD*( 3) C 2 - O 3 / 17. LP*( 6)Ag 1 2.25 0.16 0.067 40. BD*( 3) C 2 - O 3 / 20. RY*( 1)Ag 1 5.02 0.12 0.088 40. BD*( 3) C 2 - O 3 / 21. RY*( 2)Ag 1 0.65 0.88 0.086 40. BD*( 3) C 2 - O 3 / 22. RY*( 3)Ag 1 1.66 0.11 0.048 40. BD*( 3) C 2 - O 3 / 28. RY*( 9)Ag 1 0.36 0.40 0.043 40. BD*( 3) C 2 - O 3 / 29. RY*( 1) C 2 8.16 0.18 0.133 40. BD*( 3) C 2 - O 3 / 30. RY*( 2) C 2 0.76 1.02 0.099 40. BD*( 3) C 2 - O 3 / 32. RY*( 1) O 3 2.55 0.56 0.135 40. BD*( 3) C 2 - O 3 / 34. RY*( 3) O 3 0.59 0.68 0.071 40. BD*( 3) C 2 - O 3 / 35. RY*( 4) O 3 0.37 1.07 0.071 40. BD*( 3) C 2 - O 3 / 38. BD*( 1) C 2 - O 3 7.84 0.25 0.147 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (COAg) 1. BD ( 1)Ag 1 - C 2 0.91101 -0.08599 40(g),37(g),20(g),17(g) 21(g),29(g),32(v),22(g) 36(g),30(g),34(v),28(g) 2. BD ( 2)Ag 1 - C 2 0.90327 0.07608 40(g),36(g),38(g),30(g) 20(g) 3. BD ( 1) C 2 - O 3 0.98371 -0.71675 40(g),37(g),29(g) 4. BD ( 2) C 2 - O 3 0.99928 -0.11642 5. BD ( 3) C 2 - O 3 0.91202 -0.20432 37(g),38(g),17(v),21(v) 20(v),22(v),30(g) 6. CR ( 1)Ag 1 0.99876 -3.23910 40(v),37(g),29(v),38(v) 7. CR ( 2)Ag 1 0.99932 -1.92210 37(g),39(v) 8. CR ( 3)Ag 1 0.99885 -1.92336 37(g) 9. CR ( 4)Ag 1 0.99896 -1.91995 37(g),36(g) 10. CR ( 1) C 2 0.99988 -9.86645 40(g),37(g),34(v) 11. CR ( 1) O 3 0.99993 -18.64684 29(v),40(g) 12. LP ( 1)Ag 1 1.00000 -0.00317 13. LP ( 2)Ag 1 1.00000 -0.00320 14. LP ( 3)Ag 1 0.99905 0.00984 30(v),36(g),40(v) 15. LP ( 4)Ag 1 0.99608 -0.00053 38(v),37(g) 16. LP ( 5)Ag 1 0.97044 -0.00687 39(v) 17. LP*( 6)Ag 1 0.00187 0.71686 18. LP*( 7)Ag 1 0.00078 0.30434 19. LP ( 1) O 3 0.98475 -0.40751 29(v),36(v),37(v) 20. RY*( 1)Ag 1 0.00060 0.67942 21. RY*( 2)Ag 1 0.00019 1.43952 22. RY*( 3)Ag 1 0.00008 0.66566 23. RY*( 4)Ag 1 0.00000 0.40252 24. RY*( 5)Ag 1 0.00000 0.94805 25. RY*( 6)Ag 1 0.00000 0.93945 26. RY*( 7)Ag 1 0.00000 0.88212 27. RY*( 8)Ag 1 0.00000 0.93174 28. RY*( 9)Ag 1 0.00000 0.96324 29. RY*( 1) C 2 0.00789 0.73790 30. RY*( 2) C 2 0.00078 1.57709 31. RY*( 3) C 2 0.00023 0.62497 32. RY*( 1) O 3 0.00147 1.11978 33. RY*( 2) O 3 0.00016 1.00515 34. RY*( 3) O 3 0.00013 1.23694 35. RY*( 4) O 3 0.00002 1.62814 36. BD*( 1)Ag 1 - C 2 0.03096 0.33786 37. BD*( 2)Ag 1 - C 2 0.12596 0.36361 40(g),20(g),17(g),22(g) 36(g),21(g),38(g),28(g) 29(g),30(g),26(g) 38. BD*( 1) C 2 - O 3 0.01972 0.80684 39. BD*( 2) C 2 - O 3 0.02952 0.30579 40. BD*( 3) C 2 - O 3 0.12433 0.55835 29(g),38(g),37(g),20(v) 32(g),17(v),22(v),30(g) 21(v),34(g),35(g),28(v) ------------------------------- Total Lewis 30.65531 ( 98.8881%) Valence non-Lewis 0.33314 ( 1.0746%) Rydberg non-Lewis 0.01155 ( 0.0373%) ------------------------------- Total unit 1 31.00000 (100.0000%) Charge unit 1 -0.50000 Sorting of NBOs: 11 10 6 8 7 9 3 19 5 4 Sorting of NBOs: 1 16 13 12 15 14 2 18 39 36 Sorting of NBOs: 37 23 40 31 22 20 17 29 38 26 Sorting of NBOs: 27 25 24 28 33 32 34 21 30 35 Reordering of NBOs for storage: 11 10 6 8 7 9 3 19 5 4 Reordering of NBOs for storage: 1 16 13 12 15 14 2 18 39 36 Reordering of NBOs for storage: 37 40 17 38 23 31 22 20 29 26 Reordering of NBOs for storage: 27 25 24 28 33 32 34 21 30 35 Labels of output orbitals: CR CR CR CR CR CR BD LP BD BD BD LP LP LP LP LP BD LP* BD* BD* Labels of output orbitals: BD* BD* LP* BD* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Leave Link 607 at Mon Jun 2 10:21:00 2008, MaxMem= 1468006400 cpu: 10.8 (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 10:21:01 2008, MaxMem= 1468006400 cpu: 1.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 10:21:01 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 10:21:04 2008, MaxMem= 1468006400 cpu: 3.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 8.10206698D+00-4.29062084D+00 4.25022692D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.017547098 0.031915028 -0.042035053 2 6 -0.023679581 0.020737568 0.038277620 3 8 0.041226680 -0.052652596 0.003757433 ------------------------------------------------------------------- Cartesian Forces: Max 0.052652596 RMS 0.033392305 Leave Link 716 at Mon Jun 2 10:21:04 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.066826196 RMS 0.050514963 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 0.20205 R2 0.00000 1.13796 A1 0.00000 0.00000 0.25000 Eigenvalues --- 0.20205 0.25000 1.13796 RFO step: Lambda=-1.82559582D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10138491 RMS(Int)= 0.03012724 Iteration 2 RMS(Cart)= 0.02386735 RMS(Int)= 0.00000970 Iteration 3 RMS(Cart)= 0.00001131 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 3.70228 0.05555 0.00000 0.25214 0.25214 3.95442 R2 2.23573 0.06683 0.00000 0.05780 0.05780 2.29353 A1 2.44685 -0.01020 0.00000 -0.03801 -0.03801 2.40884 Item Value Threshold Converged? Maximum Force 0.066826 0.000450 NO RMS Force 0.050515 0.000300 NO Maximum Displacement 0.115096 0.001800 NO RMS Displacement 0.124306 0.001200 NO Predicted change in Energy=-9.751981D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:21:05 2008, MaxMem= 1468006400 cpu: 0.5 (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 -2.232361 1.212740 -0.981057 2 6 0 -1.524480 -0.034182 0.543091 3 8 0 -0.784766 -0.989689 0.656467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.092591 0.000000 3 O 3.102855 1.213682 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): 187.7360745 3.0989018 3.0485798 Leave Link 202 at Mon Jun 2 10:21:05 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 18 alpha electrons 17 beta electrons nuclear repulsion energy 75.6798197475 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: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1128. 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 10:21:06 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 10:21:07 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= 1.4646 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= 1611.08157042032 Leave Link 401 at Mon Jun 2 10:21:07 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= -258.507564147161 DIIS: error= 7.89D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.507564147161 IErMin= 1 ErrMin= 7.89D-02 ErrMax= 7.89D-02 EMaxC= 1.00D-01 BMatC= 1.50D+00 BMatP= 1.50D+00 IDIUse=3 WtCom= 2.11D-01 WtEn= 7.89D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=4.60D-02 MaxDP=4.89D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -258.364414605110 Delta-E= 0.143149542051 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= -258.507564147161 IErMin= 1 ErrMin= 7.89D-02 ErrMax= 1.56D-01 EMaxC= 1.00D+00 BMatC= 1.93D+00 BMatP= 1.50D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.565D+00 0.435D+00 Coeff: 0.565D+00 0.435D+00 Gap= 0.007 Goal= None Shift= 0.000 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=4.22D-02 MaxDP=4.65D-01 DE= 1.43D-01 OVMax= 8.37D-01 Cycle 3 Pass 1 IDiag 1: E= -258.285564156448 Delta-E= 0.078850448662 Rises=F Damp=F DIIS: error= 1.02D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -258.507564147161 IErMin= 1 ErrMin= 7.89D-02 ErrMax= 1.02D-01 EMaxC= 1.00D+00 BMatC= 2.39D+00 BMatP= 1.50D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.294D+00 0.346D+00 0.360D+00 Coeff: 0.294D+00 0.346D+00 0.360D+00 Gap= 0.030 Goal= None Shift= 0.000 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=2.96D-02 MaxDP=4.18D-01 DE= 7.89D-02 OVMax= 4.48D-01 Cycle 4 Pass 1 IDiag 1: E= -258.868112183947 Delta-E= -0.582548027498 Rises=F Damp=F DIIS: error= 3.99D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.868112183947 IErMin= 4 ErrMin= 3.99D-02 ErrMax= 3.99D-02 EMaxC= 1.00D+00 BMatC= 2.46D-01 BMatP= 1.50D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.289D-01 0.141D+00 0.230D+00 0.600D+00 Coeff: 0.289D-01 0.141D+00 0.230D+00 0.600D+00 Gap= 0.044 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=9.52D-03 MaxDP=1.33D-01 DE=-5.83D-01 OVMax= 1.63D-01 Cycle 5 Pass 1 IDiag 1: E= -258.890678892605 Delta-E= -0.022566708659 Rises=F Damp=F DIIS: error= 2.28D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.890678892605 IErMin= 5 ErrMin= 2.28D-02 ErrMax= 2.28D-02 EMaxC= 1.00D+00 BMatC= 8.31D-02 BMatP= 2.46D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.503D-03-0.284D-01 0.734D-01 0.393D+00 0.562D+00 Coeff: 0.503D-03-0.284D-01 0.734D-01 0.393D+00 0.562D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.12D-02 MaxDP=2.14D-01 DE=-2.26D-02 OVMax= 2.74D-01 Cycle 6 Pass 1 IDiag 1: E= -258.916758022458 Delta-E= -0.026079129852 Rises=F Damp=F DIIS: error= 7.32D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.916758022458 IErMin= 6 ErrMin= 7.32D-03 ErrMax= 7.32D-03 EMaxC= 1.00D+00 BMatC= 1.20D-02 BMatP= 8.31D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.450D-02-0.132D-01 0.246D-01 0.214D+00 0.360D+00 0.419D+00 Coeff: -0.450D-02-0.132D-01 0.246D-01 0.214D+00 0.360D+00 0.419D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.76D-03 MaxDP=6.36D-02 DE=-2.61D-02 OVMax= 8.31D-02 Cycle 7 Pass 1 IDiag 1: E= -258.922357175552 Delta-E= -0.005599153095 Rises=F Damp=F DIIS: error= 3.26D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.922357175552 IErMin= 7 ErrMin= 3.26D-03 ErrMax= 3.26D-03 EMaxC= 1.00D+00 BMatC= 1.71D-03 BMatP= 1.20D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.511D-03-0.338D-03-0.777D-02 0.274D-01 0.102D+00 0.318D+00 Coeff-Com: 0.562D+00 Coeff: -0.511D-03-0.338D-03-0.777D-02 0.274D-01 0.102D+00 0.318D+00 Coeff: 0.562D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.26D-03 MaxDP=1.96D-02 DE=-5.60D-03 OVMax= 3.22D-02 Cycle 8 Pass 1 IDiag 1: E= -258.922994754205 Delta-E= -0.000637578652 Rises=F Damp=F DIIS: error= 7.93D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.922994754205 IErMin= 8 ErrMin= 7.93D-04 ErrMax= 7.93D-04 EMaxC= 1.00D+00 BMatC= 1.12D-04 BMatP= 1.71D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.769D-04 0.852D-03-0.184D-02-0.104D-02-0.473D-02-0.565D-01 Coeff-Com: 0.824D-01 0.981D+00 Coeff: -0.769D-04 0.852D-03-0.184D-02-0.104D-02-0.473D-02-0.565D-01 Coeff: 0.824D-01 0.981D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=5.67D-04 MaxDP=1.18D-02 DE=-6.38D-04 OVMax= 1.53D-02 Cycle 9 Pass 1 IDiag 1: E= -258.923063690468 Delta-E= -0.000068936264 Rises=F Damp=F DIIS: error= 4.57D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.923063690468 IErMin= 9 ErrMin= 4.57D-04 ErrMax= 4.57D-04 EMaxC= 1.00D+00 BMatC= 4.32D-05 BMatP= 1.12D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.288D-04 0.250D-03 0.797D-03-0.141D-02-0.689D-02-0.923D-01 Coeff-Com: -0.535D-01 0.722D-01 0.108D+01 Coeff: -0.288D-04 0.250D-03 0.797D-03-0.141D-02-0.689D-02-0.923D-01 Coeff: -0.535D-01 0.722D-01 0.108D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=4.97D-04 MaxDP=7.41D-03 DE=-6.89D-05 OVMax= 1.03D-02 Cycle 10 Pass 1 IDiag 1: E= -258.923105150843 Delta-E= -0.000041460375 Rises=F Damp=F DIIS: error= 1.60D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -258.923105150843 IErMin=10 ErrMin= 1.60D-04 ErrMax= 1.60D-04 EMaxC= 1.00D+00 BMatC= 5.00D-06 BMatP= 4.32D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-04-0.816D-05 0.286D-03-0.241D-03 0.403D-02-0.723D-03 Coeff-Com: -0.102D-01-0.283D+00 0.101D+00 0.119D+01 Coeff: 0.281D-04-0.816D-05 0.286D-03-0.241D-03 0.403D-02-0.723D-03 Coeff: -0.102D-01-0.283D+00 0.101D+00 0.119D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.83D-04 MaxDP=6.70D-03 DE=-4.15D-05 OVMax= 9.24D-03 Cycle 11 Pass 1 IDiag 1: E= -258.923115810567 Delta-E= -0.000010659724 Rises=F Damp=F DIIS: error= 5.13D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -258.923115810567 IErMin=11 ErrMin= 5.13D-05 ErrMax= 5.13D-05 EMaxC= 1.00D+00 BMatC= 3.93D-07 BMatP= 5.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.572D-05 0.282D-04-0.208D-03 0.828D-03 0.860D-03 0.141D-01 Coeff-Com: 0.135D-01-0.239D-01-0.149D+00-0.106D+00 0.125D+01 Coeff: 0.572D-05 0.282D-04-0.208D-03 0.828D-03 0.860D-03 0.141D-01 Coeff: 0.135D-01-0.239D-01-0.149D+00-0.106D+00 0.125D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.76D-04 MaxDP=3.67D-03 DE=-1.07D-05 OVMax= 4.84D-03 Cycle 12 Pass 1 IDiag 1: E= -258.923117335958 Delta-E= -0.000001525392 Rises=F Damp=F DIIS: error= 2.38D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -258.923117335958 IErMin=12 ErrMin= 2.38D-05 ErrMax= 2.38D-05 EMaxC= 1.00D+00 BMatC= 7.30D-08 BMatP= 3.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.403D-05-0.530D-06-0.133D-04 0.155D-03 0.699D-04-0.263D-02 Coeff-Com: -0.126D-02 0.344D-01 0.644D-02-0.151D+00-0.139D+00 0.125D+01 Coeff: -0.403D-05-0.530D-06-0.133D-04 0.155D-03 0.699D-04-0.263D-02 Coeff: -0.126D-02 0.344D-01 0.644D-02-0.151D+00-0.139D+00 0.125D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=6.16D-05 MaxDP=1.07D-03 DE=-1.53D-06 OVMax= 1.49D-03 Cycle 13 Pass 1 IDiag 1: E= -258.923117504889 Delta-E= -0.000000168931 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -258.923117504889 IErMin=13 ErrMin= 1.49D-05 ErrMax= 1.49D-05 EMaxC= 1.00D+00 BMatC= 2.13D-08 BMatP= 7.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-05 0.149D-05 0.228D-04-0.762D-04 0.599D-04-0.247D-02 Coeff-Com: -0.516D-03-0.480D-02 0.206D-01 0.462D-01-0.143D+00-0.990D-01 Coeff-Com: 0.118D+01 Coeff: -0.118D-05 0.149D-05 0.228D-04-0.762D-04 0.599D-04-0.247D-02 Coeff: -0.516D-03-0.480D-02 0.206D-01 0.462D-01-0.143D+00-0.990D-01 Coeff: 0.118D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.46D-05 MaxDP=2.06D-04 DE=-1.69D-07 OVMax= 4.81D-04 Cycle 14 Pass 1 IDiag 1: E= -258.923117545767 Delta-E= -0.000000040878 Rises=F Damp=F DIIS: error= 6.30D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -258.923117545767 IErMin=14 ErrMin= 6.30D-06 ErrMax= 6.30D-06 EMaxC= 1.00D+00 BMatC= 3.10D-09 BMatP= 2.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.336D-06 0.353D-05-0.688D-05-0.113D-03-0.122D-03 0.181D-02 Coeff-Com: 0.797D-03-0.125D-01-0.842D-02 0.522D-01 0.907D-01-0.518D+00 Coeff-Com: -0.118D+00 0.151D+01 Coeff: -0.336D-06 0.353D-05-0.688D-05-0.113D-03-0.122D-03 0.181D-02 Coeff: 0.797D-03-0.125D-01-0.842D-02 0.522D-01 0.907D-01-0.518D+00 Coeff: -0.118D+00 0.151D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.84D-05 MaxDP=2.03D-04 DE=-4.09D-08 OVMax= 4.84D-04 Cycle 15 Pass 1 IDiag 1: E= -258.923117577965 Delta-E= -0.000000032198 Rises=F Damp=F DIIS: error= 3.19D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -258.923117577965 IErMin=15 ErrMin= 3.19D-06 ErrMax= 3.19D-06 EMaxC= 1.00D+00 BMatC= 1.06D-09 BMatP= 3.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.805D-06-0.382D-05-0.409D-05 0.161D-03 0.143D-03-0.296D-03 Coeff-Com: -0.439D-03 0.781D-02-0.361D-03-0.518D-01 0.440D-02 0.335D+00 Coeff-Com: -0.261D+00-0.140D+01 0.236D+01 Coeff: -0.805D-06-0.382D-05-0.409D-05 0.161D-03 0.143D-03-0.296D-03 Coeff: -0.439D-03 0.781D-02-0.361D-03-0.518D-01 0.440D-02 0.335D+00 Coeff: -0.261D+00-0.140D+01 0.236D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=2.37D-05 MaxDP=2.82D-04 DE=-3.22D-08 OVMax= 6.81D-04 Cycle 16 Pass 1 IDiag 1: E= -258.923117603218 Delta-E= -0.000000025253 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -258.923117603218 IErMin=16 ErrMin= 1.39D-06 ErrMax= 1.39D-06 EMaxC= 1.00D+00 BMatC= 2.63D-10 BMatP= 1.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-06 0.599D-06 0.205D-05-0.455D-04-0.402D-04-0.385D-03 Coeff-Com: 0.762D-04 0.800D-03 0.240D-02 0.688D-02-0.327D-01 0.397D-01 Coeff-Com: 0.134D+00 0.104D+00-0.129D+01 0.204D+01 Coeff: -0.152D-06 0.599D-06 0.205D-05-0.455D-04-0.402D-04-0.385D-03 Coeff: 0.762D-04 0.800D-03 0.240D-02 0.688D-02-0.327D-01 0.397D-01 Coeff: 0.134D+00 0.104D+00-0.129D+01 0.204D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.83D-05 MaxDP=2.01D-04 DE=-2.53D-08 OVMax= 5.17D-04 Cycle 17 Pass 1 IDiag 1: E= -258.923117610953 Delta-E= -0.000000007735 Rises=F Damp=F DIIS: error= 5.67D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -258.923117610953 IErMin=17 ErrMin= 5.67D-07 ErrMax= 5.67D-07 EMaxC= 1.00D+00 BMatC= 6.76D-11 BMatP= 2.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-06-0.199D-07-0.299D-06 0.588D-06 0.120D-04 0.116D-03 Coeff-Com: 0.471D-04-0.142D-02-0.382D-03 0.415D-02 0.106D-01-0.561D-01 Coeff-Com: -0.324D-01 0.146D+00 0.162D+00-0.684D+00 0.145D+01 Coeff: 0.175D-06-0.199D-07-0.299D-06 0.588D-06 0.120D-04 0.116D-03 Coeff: 0.471D-04-0.142D-02-0.382D-03 0.415D-02 0.106D-01-0.561D-01 Coeff: -0.324D-01 0.146D+00 0.162D+00-0.684D+00 0.145D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.17D-06 MaxDP=3.60D-05 DE=-7.73D-09 OVMax= 9.72D-05 Cycle 18 Pass 1 IDiag 1: E= -258.923117611247 Delta-E= -0.000000000294 Rises=F Damp=F DIIS: error= 1.45D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -258.923117611247 IErMin=18 ErrMin= 1.45D-07 ErrMax= 1.45D-07 EMaxC= 1.00D+00 BMatC= 4.93D-12 BMatP= 6.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.381D-07-0.265D-07-0.215D-06 0.382D-05 0.888D-06 0.863D-05 Coeff-Com: -0.218D-04 0.352D-03-0.183D-04-0.170D-02-0.292D-03 0.119D-01 Coeff-Com: 0.507D-02-0.615D-01 0.665D-01 0.243D-01-0.405D+00 0.136D+01 Coeff: -0.381D-07-0.265D-07-0.215D-06 0.382D-05 0.888D-06 0.863D-05 Coeff: -0.218D-04 0.352D-03-0.183D-04-0.170D-02-0.292D-03 0.119D-01 Coeff: 0.507D-02-0.615D-01 0.665D-01 0.243D-01-0.405D+00 0.136D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=4.50D-07 MaxDP=4.70D-06 DE=-2.94D-10 OVMax= 1.39D-05 Cycle 19 Pass 1 IDiag 1: E= -258.923117611262 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 4.61D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -258.923117611262 IErMin=19 ErrMin= 4.61D-08 ErrMax= 4.61D-08 EMaxC= 1.00D+00 BMatC= 2.71D-13 BMatP= 4.93D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.714D-09 0.641D-07-0.149D-07-0.909D-06-0.259D-05-0.116D-04 Coeff-Com: 0.687D-05 0.131D-03 0.664D-05-0.299D-03-0.129D-02 0.519D-02 Coeff-Com: 0.522D-02-0.109D-01-0.416D-01 0.109D+00-0.172D+00-0.166D+00 Coeff-Com: 0.127D+01 Coeff: -0.714D-09 0.641D-07-0.149D-07-0.909D-06-0.259D-05-0.116D-04 Coeff: 0.687D-05 0.131D-03 0.664D-05-0.299D-03-0.129D-02 0.519D-02 Coeff: 0.522D-02-0.109D-01-0.416D-01 0.109D+00-0.172D+00-0.166D+00 Coeff: 0.127D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.85D-07 MaxDP=2.91D-06 DE=-1.53D-11 OVMax= 5.28D-06 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -258.923117611264 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.70D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -258.923117611264 IErMin=20 ErrMin= 3.70D-08 ErrMax= 3.70D-08 EMaxC= 1.00D+00 BMatC= 2.81D-13 BMatP= 2.71D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.486D-08 0.205D-07 0.193D-07-0.552D-06-0.218D-07-0.281D-05 Coeff-Com: 0.547D-05-0.471D-04-0.968D-05 0.252D-03 0.740D-04-0.180D-02 Coeff-Com: -0.632D-03 0.942D-02-0.148D-01 0.717D-02 0.376D-01-0.170D+00 Coeff-Com: 0.414D-01 0.109D+01 Coeff: 0.486D-08 0.205D-07 0.193D-07-0.552D-06-0.218D-07-0.281D-05 Coeff: 0.547D-05-0.471D-04-0.968D-05 0.252D-03 0.740D-04-0.180D-02 Coeff: -0.632D-03 0.942D-02-0.148D-01 0.717D-02 0.376D-01-0.170D+00 Coeff: 0.414D-01 0.109D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=6.13D-08 MaxDP=7.82D-07 DE=-1.71D-12 OVMax= 1.98D-06 Cycle 21 Pass 1 IDiag 1: E= -258.923117611264 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.91D-09 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -258.923117611264 IErMin=20 ErrMin= 8.91D-09 ErrMax= 8.91D-09 EMaxC= 1.00D+00 BMatC= 8.21D-15 BMatP= 2.71D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-1.58D-14 Inversion failed. Reducing to 19 matrices. Coeff-Com: 0.125D-08-0.312D-07 0.432D-06 0.109D-05 0.665D-06-0.319D-04 Coeff-Com: -0.457D-05 0.115D-03 0.261D-03-0.137D-02-0.102D-02 0.442D-02 Coeff-Com: 0.236D-02-0.153D-01 0.367D-01-0.122D-01-0.207D+00 0.262D+00 Coeff-Com: 0.931D+00 Coeff: 0.125D-08-0.312D-07 0.432D-06 0.109D-05 0.665D-06-0.319D-04 Coeff: -0.457D-05 0.115D-03 0.261D-03-0.137D-02-0.102D-02 0.442D-02 Coeff: 0.236D-02-0.153D-01 0.367D-01-0.122D-01-0.207D+00 0.262D+00 Coeff: 0.931D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.78D-08 MaxDP=2.16D-07 DE=-1.14D-13 OVMax= 5.89D-07 Cycle 22 Pass 1 IDiag 1: E= -258.923117611264 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.40D-09 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -258.923117611264 IErMin=20 ErrMin= 3.40D-09 ErrMax= 3.40D-09 EMaxC= 1.00D+00 BMatC= 2.54D-15 BMatP= 8.21D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-1.07D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-1.07D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-1.07D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-1.89D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.90D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.313D-05 0.292D-05-0.105D-04-0.187D-04 0.103D-03 0.147D-03 Coeff-Com: -0.444D-03 0.812D-04 0.326D-03-0.499D-03 0.217D-02-0.241D-02 Coeff-Com: -0.347D-01 0.452D-01 0.990D+00 Coeff: 0.313D-05 0.292D-05-0.105D-04-0.187D-04 0.103D-03 0.147D-03 Coeff: -0.444D-03 0.812D-04 0.326D-03-0.499D-03 0.217D-02-0.241D-02 Coeff: -0.347D-01 0.452D-01 0.990D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.18D-09 MaxDP=4.72D-08 DE=-2.27D-13 OVMax= 9.68D-08 SCF Done: E(UB+HF-LYP) = -258.923117611 A.U. after 22 cycles Convg = 0.3182D-08 -V/T = 2.5541 S**2 = 0.7516 KE= 1.666094981472D+02 PE=-7.418036169968D+02 EE= 2.405911814909D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7516, after 0.7500 Leave Link 502 at Mon Jun 2 10:21:10 2008, MaxMem= 1468006400 cpu: 9.2 (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= 1128. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:21:11 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 10:21:11 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 10:21:13 2008, MaxMem= 1468006400 cpu: 4.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 8.10479306D+00-4.27275589D+00 4.16002820D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.007114986 0.013729967 -0.020276511 2 6 -0.004283688 -0.000114812 0.023265189 3 8 0.011398674 -0.013615154 -0.002988678 ------------------------------------------------------------------- Cartesian Forces: Max 0.023265189 RMS 0.013056027 Leave Link 716 at Mon Jun 2 10:21:13 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025358015 RMS 0.018799604 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= 2.61D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.13667 R2 -0.05417 1.11755 A1 0.02999 0.03925 0.24472 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.811 Quartic linear search produced a step of 1.62267. Iteration 1 RMS(Cart)= 0.10986864 RMS(Int)= 0.12077920 Iteration 2 RMS(Cart)= 0.09202620 RMS(Int)= 0.00529756 Iteration 3 RMS(Cart)= 0.00433075 RMS(Int)= 0.00000039 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95442 0.02536 0.40914 0.00000 0.40914 4.36357 R2 2.29353 0.01738 0.09379 0.00000 0.09379 2.38731 A1 2.40884 -0.01072 -0.06168 0.00000 -0.06168 2.34715 Item Value Threshold Converged? Maximum Force 0.025358 0.000450 NO RMS Force 0.018800 0.000300 NO Maximum Displacement 0.186533 0.001800 NO RMS Displacement 0.199767 0.001200 NO Predicted change in Energy=-1.090261D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:21:14 2008, MaxMem= 1468006400 cpu: 0.3 (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 -2.284375 1.301242 -1.079766 2 6 0 -1.518480 -0.060001 0.620930 3 8 0 -0.738752 -1.052371 0.677337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.309101 0.000000 3 O 3.319015 1.263312 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): 145.0629651 2.6721987 2.6238646 Leave Link 202 at Mon Jun 2 10:21:14 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 18 alpha electrons 17 beta electrons nuclear repulsion energy 70.4662762970 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 10:21:14 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= 1106. 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 10:21:15 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 10:21:15 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7516 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= 1614.30545275623 Leave Link 401 at Mon Jun 2 10:21:16 2008, MaxMem= 1468006400 cpu: 0.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 35520 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2554784. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467149272 LenX=1467149272 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -258.919693279095 DIIS: error= 7.29D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.919693279095 IErMin= 1 ErrMin= 7.29D-03 ErrMax= 7.29D-03 EMaxC= 1.00D-01 BMatC= 1.30D-02 BMatP= 1.30D-02 IDIUse=3 WtCom= 9.27D-01 WtEn= 7.29D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.071 Goal= None Shift= 0.000 GapD= 0.040 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=4.29D-03 MaxDP=3.19D-02 OVMax= 3.56D-02 Cycle 2 Pass 1 IDiag 1: E= -258.921598661827 Delta-E= -0.001905382732 Rises=F Damp=T DIIS: error= 5.53D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.921598661827 IErMin= 2 ErrMin= 5.53D-03 ErrMax= 5.53D-03 EMaxC= 1.00D-01 BMatC= 7.17D-03 BMatP= 1.30D-02 IDIUse=3 WtCom= 9.45D-01 WtEn= 5.53D-02 Coeff-Com: -0.222D+01 0.322D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.209D+01 0.309D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=4.05D-03 MaxDP=5.06D-02 DE=-1.91D-03 OVMax= 7.35D-02 Cycle 3 Pass 1 IDiag 1: E= -258.924308580487 Delta-E= -0.002709918661 Rises=F Damp=F DIIS: error= 6.91D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -258.924308580487 IErMin= 2 ErrMin= 5.53D-03 ErrMax= 6.91D-03 EMaxC= 1.00D-01 BMatC= 7.41D-03 BMatP= 7.17D-03 IDIUse=3 WtCom= 9.31D-01 WtEn= 6.91D-02 Coeff-Com: -0.196D+01 0.259D+01 0.376D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.183D+01 0.241D+01 0.419D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=3.69D-03 MaxDP=7.19D-02 DE=-2.71D-03 OVMax= 9.66D-02 Cycle 4 Pass 1 IDiag 1: E= -258.925738260203 Delta-E= -0.001429679715 Rises=F Damp=F DIIS: error= 3.61D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.925738260203 IErMin= 4 ErrMin= 3.61D-03 ErrMax= 3.61D-03 EMaxC= 1.00D-01 BMatC= 3.17D-03 BMatP= 7.17D-03 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.61D-02 Coeff-Com: -0.131D+01 0.173D+01 0.352D+00 0.224D+00 Coeff-En: 0.000D+00 0.000D+00 0.405D+00 0.595D+00 Coeff: -0.126D+01 0.167D+01 0.354D+00 0.238D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.66D-03 MaxDP=3.42D-02 DE=-1.43D-03 OVMax= 4.58D-02 Cycle 5 Pass 1 IDiag 1: E= -258.927559579848 Delta-E= -0.001821319645 Rises=F Damp=F DIIS: error= 1.03D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.927559579848 IErMin= 5 ErrMin= 1.03D-03 ErrMax= 1.03D-03 EMaxC= 1.00D-01 BMatC= 1.02D-04 BMatP= 3.17D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02 Coeff-Com: -0.499D+00 0.653D+00 0.193D+00 0.121D+00 0.531D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.494D+00 0.647D+00 0.191D+00 0.120D+00 0.536D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.84D-04 MaxDP=6.33D-03 DE=-1.82D-03 OVMax= 8.67D-03 Cycle 6 Pass 1 IDiag 1: E= -258.927593645303 Delta-E= -0.000034065455 Rises=F Damp=F DIIS: error= 3.65D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.927593645303 IErMin= 6 ErrMin= 3.65D-04 ErrMax= 3.65D-04 EMaxC= 1.00D-01 BMatC= 3.00D-05 BMatP= 1.02D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.65D-03 Coeff-Com: -0.913D-01 0.113D+00 0.655D-01 0.420D-01 0.414D+00 0.457D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.945D-01 0.906D+00 Coeff: -0.909D-01 0.113D+00 0.652D-01 0.418D-01 0.413D+00 0.458D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.65D-04 MaxDP=3.22D-03 DE=-3.41D-05 OVMax= 4.88D-03 Cycle 7 Pass 1 IDiag 1: E= -258.927600835376 Delta-E= -0.000007190073 Rises=F Damp=F DIIS: error= 2.55D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.927600835376 IErMin= 7 ErrMin= 2.55D-04 ErrMax= 2.55D-04 EMaxC= 1.00D-01 BMatC= 8.53D-06 BMatP= 3.00D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03 EnCoef did 3 forward-backward iterations Coeff-Com: 0.524D-01-0.672D-01-0.360D-01 0.350D-01-0.164D+00-0.432D-01 Coeff-Com: 0.122D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.424D-02 Coeff-En: 0.996D+00 Coeff: 0.523D-01-0.670D-01-0.359D-01 0.349D-01-0.163D+00-0.431D-01 Coeff: 0.122D+01 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.98D-04 MaxDP=3.17D-03 DE=-7.19D-06 OVMax= 5.42D-03 Cycle 8 Pass 1 IDiag 1: E= -258.927609457309 Delta-E= -0.000008621933 Rises=F Damp=F DIIS: error= 9.77D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.927609457309 IErMin= 8 ErrMin= 9.77D-05 ErrMax= 9.77D-05 EMaxC= 1.00D-01 BMatC= 1.28D-06 BMatP= 8.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-01 0.160D-01-0.110D-01 0.604D-02-0.143D+00-0.231D+00 Coeff-Com: -0.296D+00 0.167D+01 Coeff: -0.108D-01 0.160D-01-0.110D-01 0.604D-02-0.143D+00-0.231D+00 Coeff: -0.296D+00 0.167D+01 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.50D-04 MaxDP=4.52D-03 DE=-8.62D-06 OVMax= 6.20D-03 Cycle 9 Pass 1 IDiag 1: E= -258.927613451044 Delta-E= -0.000003993735 Rises=F Damp=F DIIS: error= 3.22D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.927613451044 IErMin= 9 ErrMin= 3.22D-05 ErrMax= 3.22D-05 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 1.28D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-01 0.247D-01 0.726D-02-0.105D-01 0.444D-01 0.327D-01 Coeff-Com: -0.305D+00-0.191D+00 0.142D+01 Coeff: -0.191D-01 0.247D-01 0.726D-02-0.105D-01 0.444D-01 0.327D-01 Coeff: -0.305D+00-0.191D+00 0.142D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.39D-04 MaxDP=2.69D-03 DE=-3.99D-06 OVMax= 3.53D-03 Cycle 10 Pass 1 IDiag 1: E= -258.927614313388 Delta-E= -0.000000862344 Rises=F Damp=F DIIS: error= 1.33D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -258.927614313388 IErMin=10 ErrMin= 1.33D-05 ErrMax= 1.33D-05 EMaxC= 1.00D-01 BMatC= 2.12D-08 BMatP= 1.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-02-0.372D-02 0.132D-02 0.193D-02 0.179D-01 0.306D-01 Coeff-Com: 0.710D-01-0.215D+00-0.807D-01 0.117D+01 Coeff: 0.270D-02-0.372D-02 0.132D-02 0.193D-02 0.179D-01 0.306D-01 Coeff: 0.710D-01-0.215D+00-0.807D-01 0.117D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.95D-05 MaxDP=2.74D-04 DE=-8.62D-07 OVMax= 9.37D-04 Cycle 11 Pass 1 IDiag 1: E= -258.927614461219 Delta-E= -0.000000147831 Rises=F Damp=F DIIS: error= 9.84D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -258.927614461219 IErMin=11 ErrMin= 9.84D-06 ErrMax= 9.84D-06 EMaxC= 1.00D-01 BMatC= 9.88D-09 BMatP= 2.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-01-0.168D-01-0.383D-02 0.588D-02-0.243D-01-0.228D-01 Coeff-Com: 0.171D+00 0.139D+00-0.941D+00 0.810D-01 0.160D+01 Coeff: 0.129D-01-0.168D-01-0.383D-02 0.588D-02-0.243D-01-0.228D-01 Coeff: 0.171D+00 0.139D+00-0.941D+00 0.810D-01 0.160D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=4.42D-05 MaxDP=4.27D-04 DE=-1.48D-07 OVMax= 1.29D-03 Cycle 12 Pass 1 IDiag 1: E= -258.927614587669 Delta-E= -0.000000126451 Rises=F Damp=F DIIS: error= 6.64D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -258.927614587669 IErMin=12 ErrMin= 6.64D-06 ErrMax= 6.64D-06 EMaxC= 1.00D-01 BMatC= 4.71D-09 BMatP= 9.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.466D-03 0.650D-03-0.206D-03-0.171D-02-0.268D-02 0.831D-03 Coeff-Com: -0.213D-01 0.602D-01-0.118D-01-0.281D+00-0.136D+00 0.139D+01 Coeff: -0.466D-03 0.650D-03-0.206D-03-0.171D-02-0.268D-02 0.831D-03 Coeff: -0.213D-01 0.602D-01-0.118D-01-0.281D+00-0.136D+00 0.139D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.24D-05 MaxDP=2.51D-04 DE=-1.26D-07 OVMax= 6.88D-04 Cycle 13 Pass 1 IDiag 1: E= -258.927614611945 Delta-E= -0.000000024276 Rises=F Damp=F DIIS: error= 2.29D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -258.927614611945 IErMin=13 ErrMin= 2.29D-06 ErrMax= 2.29D-06 EMaxC= 1.00D-01 BMatC= 7.06D-10 BMatP= 4.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-02 0.175D-02 0.521D-03-0.673D-03 0.397D-02 0.884D-03 Coeff-Com: -0.135D-01-0.260D-01 0.111D+00 0.697D-01-0.190D+00-0.287D+00 Coeff-Com: 0.133D+01 Coeff: -0.135D-02 0.175D-02 0.521D-03-0.673D-03 0.397D-02 0.884D-03 Coeff: -0.135D-01-0.260D-01 0.111D+00 0.697D-01-0.190D+00-0.287D+00 Coeff: 0.133D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=4.32D-06 MaxDP=5.31D-05 DE=-2.43D-08 OVMax= 1.32D-04 Cycle 14 Pass 1 IDiag 1: E= -258.927614613283 Delta-E= -0.000000001338 Rises=F Damp=F DIIS: error= 2.42D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -258.927614613283 IErMin=14 ErrMin= 2.42D-07 ErrMax= 2.42D-07 EMaxC= 1.00D-01 BMatC= 1.48D-11 BMatP= 7.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-03-0.282D-03-0.870D-05 0.239D-03-0.439D-04 0.216D-03 Coeff-Com: 0.348D-02-0.407D-02-0.110D-01 0.227D-01 0.360D-01-0.133D+00 Coeff-Com: -0.957D-01 0.118D+01 Coeff: 0.211D-03-0.282D-03-0.870D-05 0.239D-03-0.439D-04 0.216D-03 Coeff: 0.348D-02-0.407D-02-0.110D-01 0.227D-01 0.360D-01-0.133D+00 Coeff: -0.957D-01 0.118D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=1.28D-05 DE=-1.34D-09 OVMax= 3.15D-05 Cycle 15 Pass 1 IDiag 1: E= -258.927614613352 Delta-E= -0.000000000069 Rises=F Damp=F DIIS: error= 1.69D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -258.927614613352 IErMin=15 ErrMin= 1.69D-07 ErrMax= 1.69D-07 EMaxC= 1.00D-01 BMatC= 6.37D-12 BMatP= 1.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.918D-04-0.118D-03-0.351D-04 0.870D-04-0.322D-03-0.138D-03 Coeff-Com: 0.695D-03 0.237D-02-0.875D-02-0.684D-02 0.169D-01 0.179D-01 Coeff-Com: -0.829D-01-0.683D-01 0.113D+01 Coeff: 0.918D-04-0.118D-03-0.351D-04 0.870D-04-0.322D-03-0.138D-03 Coeff: 0.695D-03 0.237D-02-0.875D-02-0.684D-02 0.169D-01 0.179D-01 Coeff: -0.829D-01-0.683D-01 0.113D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.71D-07 MaxDP=2.91D-06 DE=-6.87D-11 OVMax= 9.21D-06 Cycle 16 Pass 1 IDiag 1: E= -258.927614613361 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 3.75D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -258.927614613361 IErMin=16 ErrMin= 3.75D-08 ErrMax= 3.75D-08 EMaxC= 1.00D-01 BMatC= 1.04D-13 BMatP= 6.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.437D-04 0.570D-04 0.944D-05-0.425D-04 0.101D-03 0.118D-04 Coeff-Com: -0.529D-03-0.273D-03 0.336D-02-0.870D-03-0.630D-02 0.408D-02 Coeff-Com: 0.345D-01-0.997D-01-0.255D+00 0.132D+01 Coeff: -0.437D-04 0.570D-04 0.944D-05-0.425D-04 0.101D-03 0.118D-04 Coeff: -0.529D-03-0.273D-03 0.336D-02-0.870D-03-0.630D-02 0.408D-02 Coeff: 0.345D-01-0.997D-01-0.255D+00 0.132D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=9.06D-08 MaxDP=9.53D-07 DE=-8.58D-12 OVMax= 2.93D-06 Cycle 17 Pass 1 IDiag 1: E= -258.927614613361 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.26D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -258.927614613361 IErMin=17 ErrMin= 1.26D-08 ErrMax= 1.26D-08 EMaxC= 1.00D-01 BMatC= 1.51D-14 BMatP= 1.04D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-9.06D-15 Inversion failed. Reducing to 16 matrices. Coeff-Com: -0.200D-06 0.213D-05 0.144D-05 0.632D-05 0.163D-04 0.771D-04 Coeff-Com: -0.258D-03 0.144D-03 0.133D-02-0.678D-03-0.287D-02-0.208D-02 Coeff-Com: 0.439D-01-0.508D-01-0.458D+00 0.147D+01 Coeff: -0.200D-06 0.213D-05 0.144D-05 0.632D-05 0.163D-04 0.771D-04 Coeff: -0.258D-03 0.144D-03 0.133D-02-0.678D-03-0.287D-02-0.208D-02 Coeff: 0.439D-01-0.508D-01-0.458D+00 0.147D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=3.06D-08 MaxDP=5.07D-07 DE=-6.25D-13 OVMax= 9.27D-07 Cycle 18 Pass 1 IDiag 1: E= -258.927614613362 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.78D-09 at cycle 18 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -258.927614613362 IErMin=17 ErrMin= 2.78D-09 ErrMax= 2.78D-09 EMaxC= 1.00D-01 BMatC= 1.39D-15 BMatP= 1.51D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-1.02D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.08D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.995D-06-0.322D-06 0.337D-06 0.280D-05 0.914D-05-0.591D-04 Coeff-Com: 0.324D-04 0.469D-04 0.791D-04-0.141D-02 0.252D-02 0.124D-01 Coeff-Com: -0.216D-01-0.203D+00 0.121D+01 Coeff: 0.995D-06-0.322D-06 0.337D-06 0.280D-05 0.914D-05-0.591D-04 Coeff: 0.324D-04 0.469D-04 0.791D-04-0.141D-02 0.252D-02 0.124D-01 Coeff: -0.216D-01-0.203D+00 0.121D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=7.71D-09 MaxDP=1.60D-07 DE=-2.84D-13 OVMax= 2.00D-07 SCF Done: E(UB+HF-LYP) = -258.927614613 A.U. after 18 cycles Convg = 0.7711D-08 -V/T = 2.5553 S**2 = 0.7520 KE= 1.664797038197D+02 PE=-7.319493540922D+02 EE= 2.360757593621D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7520, after 0.7500 Leave Link 502 at Mon Jun 2 10:21:19 2008, MaxMem= 1468006400 cpu: 8.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1106. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:21:20 2008, MaxMem= 1468006400 cpu: 1.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 10:21:20 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Mon Jun 2 10:21:22 2008, MaxMem= 1468006400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 8.07599544D+00-4.19646850D+00 3.99026665D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000266414 0.001363151 -0.004361445 2 6 0.025389087 -0.034185513 0.009863374 3 8 -0.025122673 0.032822362 -0.005501929 ------------------------------------------------------------------- Cartesian Forces: Max 0.034185513 RMS 0.020194113 Leave Link 716 at Mon Jun 2 10:21:22 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041532794 RMS 0.024627477 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 A1 R1 0.08095 R2 -0.10968 1.12570 A1 0.02564 0.02891 0.24494 Eigenvalues --- 0.06504 0.24871 1.13785 RFO step: Lambda=-1.36512608D-03. Quartic linear search produced a step of -0.17402. Iteration 1 RMS(Cart)= 0.03651452 RMS(Int)= 0.00039498 Iteration 2 RMS(Cart)= 0.00033849 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36357 0.00410 -0.07120 0.05529 -0.01591 4.34766 R2 2.38731 -0.04153 -0.01632 -0.02175 -0.03807 2.34924 A1 2.34715 -0.00882 0.01073 -0.03920 -0.02847 2.31869 Item Value Threshold Converged? Maximum Force 0.041533 0.000450 NO RMS Force 0.024627 0.000300 NO Maximum Displacement 0.032176 0.001800 NO RMS Displacement 0.036475 0.001200 NO Predicted change in Energy=-8.650899D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:21:23 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.273964 1.286646 -1.073280 2 6 0 -1.519283 -0.061469 0.631471 3 8 0 -0.748360 -1.036307 0.660310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.300682 0.000000 3 O 3.275502 1.243166 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): 139.7364812 2.7330504 2.6806212 Leave Link 202 at Mon Jun 2 10:21:23 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 18 alpha electrons 17 beta electrons nuclear repulsion energy 71.2096327709 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 10:21:23 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1113. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:21:24 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 10:21:24 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7520 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 1613.99795521882 Leave Link 401 at Mon Jun 2 10:21:25 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= -258.928317675310 DIIS: error= 2.20D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.928317675310 IErMin= 1 ErrMin= 2.20D-03 ErrMax= 2.20D-03 EMaxC= 1.00D-01 BMatC= 1.24D-03 BMatP= 1.24D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.20D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 GapD= 0.040 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=1.10D-03 MaxDP=1.51D-02 OVMax= 2.01D-02 Cycle 2 Pass 1 IDiag 1: E= -258.928472895217 Delta-E= -0.000155219907 Rises=F Damp=T DIIS: error= 1.63D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.928472895217 IErMin= 2 ErrMin= 1.63D-03 ErrMax= 1.63D-03 EMaxC= 1.00D-01 BMatC= 6.72D-04 BMatP= 1.24D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.63D-02 Coeff-Com: -0.224D+01 0.324D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.220D+01 0.320D+01 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.11D-03 MaxDP=2.05D-02 DE=-1.55D-04 OVMax= 1.37D-02 Cycle 3 Pass 1 IDiag 1: E= -258.928848796222 Delta-E= -0.000375901005 Rises=F Damp=F DIIS: error= 1.97D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -258.928848796222 IErMin= 2 ErrMin= 1.63D-03 ErrMax= 1.97D-03 EMaxC= 1.00D-01 BMatC= 6.41D-04 BMatP= 6.72D-04 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.97D-02 Coeff-Com: -0.196D+01 0.259D+01 0.369D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.192D+01 0.254D+01 0.382D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=3.99D-04 MaxDP=4.91D-03 DE=-3.76D-04 OVMax= 8.73D-03 Cycle 4 Pass 1 IDiag 1: E= -258.928974228177 Delta-E= -0.000125431955 Rises=F Damp=F DIIS: error= 6.43D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.928974228177 IErMin= 4 ErrMin= 6.43D-04 ErrMax= 6.43D-04 EMaxC= 1.00D-01 BMatC= 4.48D-05 BMatP= 6.41D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.43D-03 Coeff-Com: -0.804D+00 0.106D+01 0.260D+00 0.483D+00 Coeff-En: 0.000D+00 0.000D+00 0.149D+00 0.851D+00 Coeff: -0.799D+00 0.105D+01 0.260D+00 0.485D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=3.78D-04 MaxDP=8.96D-03 DE=-1.25D-04 OVMax= 1.20D-02 Cycle 5 Pass 1 IDiag 1: E= -258.928984503438 Delta-E= -0.000010275261 Rises=F Damp=F DIIS: error= 3.88D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.928984503438 IErMin= 5 ErrMin= 3.88D-04 ErrMax= 3.88D-04 EMaxC= 1.00D-01 BMatC= 3.31D-05 BMatP= 4.48D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.88D-03 Coeff-Com: -0.331D+00 0.423D+00 0.168D+00 0.486D+00 0.254D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.390D+00 0.610D+00 Coeff: -0.330D+00 0.421D+00 0.168D+00 0.486D+00 0.256D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.19D-04 MaxDP=1.33D-03 DE=-1.03D-05 OVMax= 3.22D-03 Cycle 6 Pass 1 IDiag 1: E= -258.929000939144 Delta-E= -0.000016435706 Rises=F Damp=F DIIS: error= 1.66D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.929000939144 IErMin= 6 ErrMin= 1.66D-04 ErrMax= 1.66D-04 EMaxC= 1.00D-01 BMatC= 3.58D-06 BMatP= 3.31D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.66D-03 Coeff-Com: 0.101D+00-0.136D+00-0.151D-01 0.132D+00-0.244D+00 0.116D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.101D+00-0.136D+00-0.150D-01 0.132D+00-0.243D+00 0.116D+01 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.89D-04 MaxDP=3.81D-03 DE=-1.64D-05 OVMax= 5.26D-03 Cycle 7 Pass 1 IDiag 1: E= -258.929005295300 Delta-E= -0.000004356156 Rises=F Damp=F DIIS: error= 1.48D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.929005295300 IErMin= 7 ErrMin= 1.48D-04 ErrMax= 1.48D-04 EMaxC= 1.00D-01 BMatC= 3.51D-06 BMatP= 3.58D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03 Coeff-Com: 0.204D+00-0.261D+00-0.110D+00-0.138D+00-0.574D+00 0.980D+00 Coeff-Com: 0.899D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.203D+00-0.261D+00-0.110D+00-0.138D+00-0.573D+00 0.979D+00 Coeff: 0.899D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.01D-04 MaxDP=3.82D-03 DE=-4.36D-06 OVMax= 5.09D-03 Cycle 8 Pass 1 IDiag 1: E= -258.929009572429 Delta-E= -0.000004277129 Rises=F Damp=F DIIS: error= 5.85D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.929009572429 IErMin= 8 ErrMin= 5.85D-05 ErrMax= 5.85D-05 EMaxC= 1.00D-01 BMatC= 3.78D-07 BMatP= 3.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-01-0.181D-01-0.361D-01-0.908D-01-0.212D+00-0.395D-01 Coeff-Com: 0.339D+00 0.104D+01 Coeff: 0.160D-01-0.181D-01-0.361D-01-0.908D-01-0.212D+00-0.395D-01 Coeff: 0.339D+00 0.104D+01 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.41D-04 MaxDP=2.60D-03 DE=-4.28D-06 OVMax= 3.49D-03 Cycle 9 Pass 1 IDiag 1: E= -258.929010557212 Delta-E= -0.000000984784 Rises=F Damp=F DIIS: error= 1.86D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.929010557212 IErMin= 9 ErrMin= 1.86D-05 ErrMax= 1.86D-05 EMaxC= 1.00D-01 BMatC= 2.52D-08 BMatP= 3.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-01 0.271D-01 0.632D-02-0.859D-02 0.460D-01-0.144D+00 Coeff-Com: -0.553D-01 0.206D+00 0.944D+00 Coeff: -0.208D-01 0.271D-01 0.632D-02-0.859D-02 0.460D-01-0.144D+00 Coeff: -0.553D-01 0.206D+00 0.944D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.78D-05 MaxDP=6.78D-04 DE=-9.85D-07 OVMax= 9.55D-04 Cycle 10 Pass 1 IDiag 1: E= -258.929010696657 Delta-E= -0.000000139445 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -258.929010696657 IErMin=10 ErrMin= 1.04D-05 ErrMax= 1.04D-05 EMaxC= 1.00D-01 BMatC= 9.20D-09 BMatP= 2.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.328D-02-0.531D-02 0.127D-01 0.446D-01 0.686D-01 0.109D+00 Coeff-Com: -0.133D+00-0.512D+00-0.598D+00 0.201D+01 Coeff: 0.328D-02-0.531D-02 0.127D-01 0.446D-01 0.686D-01 0.109D+00 Coeff: -0.133D+00-0.512D+00-0.598D+00 0.201D+01 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.68D-05 MaxDP=3.99D-04 DE=-1.39D-07 OVMax= 1.06D-03 Cycle 11 Pass 1 IDiag 1: E= -258.929010822318 Delta-E= -0.000000125660 Rises=F Damp=F DIIS: error= 6.76D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -258.929010822318 IErMin=11 ErrMin= 6.76D-06 ErrMax= 6.76D-06 EMaxC= 1.00D-01 BMatC= 4.16D-09 BMatP= 9.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-01-0.167D-01-0.870D-02-0.675D-02-0.591D-01 0.330D-01 Coeff-Com: 0.105D+00 0.153D-01-0.323D+00-0.650D+00 0.190D+01 Coeff: 0.130D-01-0.167D-01-0.870D-02-0.675D-02-0.591D-01 0.330D-01 Coeff: 0.105D+00 0.153D-01-0.323D+00-0.650D+00 0.190D+01 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.69D-05 MaxDP=4.03D-04 DE=-1.26D-07 OVMax= 1.13D-03 Cycle 12 Pass 1 IDiag 1: E= -258.929010870572 Delta-E= -0.000000048254 Rises=F Damp=F DIIS: error= 1.72D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -258.929010870572 IErMin=12 ErrMin= 1.72D-06 ErrMax= 1.72D-06 EMaxC= 1.00D-01 BMatC= 4.23D-10 BMatP= 4.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.470D-03 0.699D-03-0.808D-03-0.402D-02-0.191D-02-0.514D-02 Coeff-Com: 0.514D-02 0.397D-01 0.464D-01-0.146D+00-0.176D-01 0.108D+01 Coeff: -0.470D-03 0.699D-03-0.808D-03-0.402D-02-0.191D-02-0.514D-02 Coeff: 0.514D-02 0.397D-01 0.464D-01-0.146D+00-0.176D-01 0.108D+01 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.53D-06 MaxDP=4.65D-05 DE=-4.83D-08 OVMax= 1.16D-04 Cycle 13 Pass 1 IDiag 1: E= -258.929010871419 Delta-E= -0.000000000847 Rises=F Damp=F DIIS: error= 4.54D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -258.929010871419 IErMin=13 ErrMin= 4.54D-07 ErrMax= 4.54D-07 EMaxC= 1.00D-01 BMatC= 3.00D-11 BMatP= 4.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-02 0.201D-02 0.141D-02 0.133D-02 0.803D-02-0.353D-02 Coeff-Com: -0.142D-01-0.117D-01 0.442D-01 0.115D+00-0.257D+00-0.251D+00 Coeff-Com: 0.137D+01 Coeff: -0.159D-02 0.201D-02 0.141D-02 0.133D-02 0.803D-02-0.353D-02 Coeff: -0.142D-01-0.117D-01 0.442D-01 0.115D+00-0.257D+00-0.251D+00 Coeff: 0.137D+01 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=6.73D-07 MaxDP=9.48D-06 DE=-8.47D-10 OVMax= 2.06D-05 Cycle 14 Pass 1 IDiag 1: E= -258.929010871491 Delta-E= -0.000000000072 Rises=F Damp=F DIIS: error= 2.09D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -258.929010871491 IErMin=14 ErrMin= 2.09D-07 ErrMax= 2.09D-07 EMaxC= 1.00D-01 BMatC= 7.60D-12 BMatP= 3.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.334D-03-0.435D-03-0.170D-03 0.514D-03-0.136D-02 0.148D-02 Coeff-Com: 0.137D-02-0.437D-02-0.164D-01 0.110D-02 0.531D-01-0.114D+00 Coeff-Com: -0.227D+00 0.131D+01 Coeff: 0.334D-03-0.435D-03-0.170D-03 0.514D-03-0.136D-02 0.148D-02 Coeff: 0.137D-02-0.437D-02-0.164D-01 0.110D-02 0.531D-01-0.114D+00 Coeff: -0.227D+00 0.131D+01 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=4.28D-07 MaxDP=6.17D-06 DE=-7.21D-11 OVMax= 1.31D-05 Cycle 15 Pass 1 IDiag 1: E= -258.929010871504 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 2.96D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -258.929010871504 IErMin=15 ErrMin= 2.96D-08 ErrMax= 2.96D-08 EMaxC= 1.00D-01 BMatC= 1.13D-13 BMatP= 7.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-05 0.510D-05-0.230D-04-0.200D-03-0.276D-04-0.281D-03 Coeff-Com: 0.360D-03 0.214D-02 0.136D-02-0.537D-02-0.311D-02 0.414D-01 Coeff-Com: -0.219D-02-0.343D+00 0.131D+01 Coeff: -0.199D-05 0.510D-05-0.230D-04-0.200D-03-0.276D-04-0.281D-03 Coeff: 0.360D-03 0.214D-02 0.136D-02-0.537D-02-0.311D-02 0.414D-01 Coeff: -0.219D-02-0.343D+00 0.131D+01 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=9.87D-08 MaxDP=1.16D-06 DE=-1.34D-11 OVMax= 3.21D-06 Cycle 16 Pass 1 IDiag 1: E= -258.929010871505 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.46D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -258.929010871505 IErMin=16 ErrMin= 8.46D-09 ErrMax= 8.46D-09 EMaxC= 1.00D-01 BMatC= 6.23D-15 BMatP= 1.13D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.237D-04 0.306D-04 0.149D-04 0.917D-05 0.899D-04-0.500D-04 Coeff-Com: -0.152D-03-0.150D-03 0.768D-03 0.646D-03-0.242D-02-0.425D-03 Coeff-Com: 0.134D-01-0.153D-01-0.294D+00 0.130D+01 Coeff: -0.237D-04 0.306D-04 0.149D-04 0.917D-05 0.899D-04-0.500D-04 Coeff: -0.152D-03-0.150D-03 0.768D-03 0.646D-03-0.242D-02-0.425D-03 Coeff: 0.134D-01-0.153D-01-0.294D+00 0.130D+01 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.12D-08 MaxDP=4.34D-07 DE=-7.96D-13 OVMax= 9.53D-07 Cycle 17 Pass 1 IDiag 1: E= -258.929010871505 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.43D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -258.929010871505 IErMin=17 ErrMin= 2.43D-09 ErrMax= 2.43D-09 EMaxC= 1.00D-01 BMatC= 7.81D-16 BMatP= 6.23D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-6.25D-16 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-7.93D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.517D-07 0.341D-05-0.421D-05 0.928D-05 0.112D-05-0.527D-04 Coeff-Com: -0.342D-04 0.755D-04 0.272D-03-0.147D-02-0.150D-02 0.147D-01 Coeff-Com: 0.851D-02-0.348D+00 0.133D+01 Coeff: 0.517D-07 0.341D-05-0.421D-05 0.928D-05 0.112D-05-0.527D-04 Coeff: -0.342D-04 0.755D-04 0.272D-03-0.147D-02-0.150D-02 0.147D-01 Coeff: 0.851D-02-0.348D+00 0.133D+01 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=8.47D-09 MaxDP=1.99D-07 DE= 5.68D-14 OVMax= 2.50D-07 SCF Done: E(UB+HF-LYP) = -258.929010872 A.U. after 17 cycles Convg = 0.8471D-08 -V/T = 2.5549 S**2 = 0.7512 KE= 1.665248449226D+02 PE=-7.333147394498D+02 EE= 2.366512508849D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7512, after 0.7500 Leave Link 502 at Mon Jun 2 10:21:27 2008, MaxMem= 1468006400 cpu: 7.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1113. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:21:28 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 10:21:28 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 10:21:30 2008, MaxMem= 1468006400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 8.09888580D+00-4.23548846D+00 4.03386378D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000627490 0.001939800 -0.004826361 2 6 0.014193425 -0.019841885 0.008625068 3 8 -0.013565935 0.017902085 -0.003798707 ------------------------------------------------------------------- Cartesian Forces: Max 0.019841885 RMS 0.011623469 Leave Link 716 at Mon Jun 2 10:21:30 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022535176 RMS 0.014056667 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= 1.61D+00 RLast= 5.01D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.07205 R2 -0.04171 0.62242 A1 0.04408 -0.14170 0.20075 Eigenvalues --- 0.05839 0.16655 0.67028 RFO step: Lambda=-1.10271424D-03. Quartic linear search produced a step of 1.08386. Iteration 1 RMS(Cart)= 0.07010430 RMS(Int)= 0.00293376 Iteration 2 RMS(Cart)= 0.00226580 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34766 0.00492 -0.01724 0.12429 0.10705 4.45471 R2 2.34924 -0.02254 -0.04126 -0.00253 -0.04379 2.30545 A1 2.31869 -0.00779 -0.03085 -0.05239 -0.08324 2.23545 Item Value Threshold Converged? Maximum Force 0.022535 0.000450 NO RMS Force 0.014057 0.000300 NO Maximum Displacement 0.093687 0.001800 NO RMS Displacement 0.070118 0.001200 NO Predicted change in Energy=-1.170729D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:21:31 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 -2.269183 1.285258 -1.092928 2 6 0 -1.518777 -0.073749 0.681049 3 8 0 -0.753646 -1.022639 0.630380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.357329 0.000000 3 O 3.254694 1.219994 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): 119.9614033 2.7314341 2.6706259 Leave Link 202 at Mon Jun 2 10:21:31 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 18 alpha electrons 17 beta electrons nuclear repulsion energy 71.1246225798 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 10:21:31 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1115. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:21:32 2008, MaxMem= 1468006400 cpu: 1.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 10:21:32 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7512 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= 1614.34746512807 Leave Link 401 at Mon Jun 2 10:21:33 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 35520 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2554784. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467149272 LenX=1467149272 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -258.926598740957 DIIS: error= 5.25D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.926598740957 IErMin= 1 ErrMin= 5.25D-03 ErrMax= 5.25D-03 EMaxC= 1.00D-01 BMatC= 5.86D-03 BMatP= 5.86D-03 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.25D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.072 Goal= None Shift= 0.000 GapD= 0.040 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=2.48D-03 MaxDP=2.25D-02 OVMax= 2.94D-02 Cycle 2 Pass 1 IDiag 1: E= -258.927466419783 Delta-E= -0.000867678826 Rises=F Damp=T DIIS: error= 3.84D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.927466419783 IErMin= 2 ErrMin= 3.84D-03 ErrMax= 3.84D-03 EMaxC= 1.00D-01 BMatC= 3.35D-03 BMatP= 5.86D-03 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.84D-02 Coeff-Com: -0.256D+01 0.356D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.247D+01 0.347D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=2.34D-03 MaxDP=3.53D-02 DE=-8.68D-04 OVMax= 2.52D-02 Cycle 3 Pass 1 IDiag 1: E= -258.929787839475 Delta-E= -0.002321419692 Rises=F Damp=F DIIS: error= 3.87D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -258.929787839475 IErMin= 2 ErrMin= 3.84D-03 ErrMax= 3.87D-03 EMaxC= 1.00D-01 BMatC= 2.70D-03 BMatP= 3.35D-03 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.87D-02 Coeff-Com: -0.212D+01 0.276D+01 0.358D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.204D+01 0.265D+01 0.383D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=7.22D-04 MaxDP=9.80D-03 DE=-2.32D-03 OVMax= 1.42D-02 Cycle 4 Pass 1 IDiag 1: E= -258.930290232041 Delta-E= -0.000502392566 Rises=F Damp=F DIIS: error= 1.13D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.930290232041 IErMin= 4 ErrMin= 1.13D-03 ErrMax= 1.13D-03 EMaxC= 1.00D-01 BMatC= 1.89D-04 BMatP= 2.70D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.13D-02 Coeff-Com: -0.892D+00 0.116D+01 0.258D+00 0.476D+00 Coeff-En: 0.000D+00 0.000D+00 0.137D+00 0.863D+00 Coeff: -0.882D+00 0.115D+01 0.256D+00 0.480D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=5.88D-04 MaxDP=1.26D-02 DE=-5.02D-04 OVMax= 1.77D-02 Cycle 5 Pass 1 IDiag 1: E= -258.930330296342 Delta-E= -0.000040064302 Rises=F Damp=F DIIS: error= 6.51D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.930330296342 IErMin= 5 ErrMin= 6.51D-04 ErrMax= 6.51D-04 EMaxC= 1.00D-01 BMatC= 8.25D-05 BMatP= 1.89D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.51D-03 Coeff-Com: -0.341D+00 0.437D+00 0.155D+00 0.455D+00 0.294D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.357D+00 0.643D+00 Coeff: -0.339D+00 0.434D+00 0.154D+00 0.455D+00 0.296D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=2.09D-04 MaxDP=2.09D-03 DE=-4.01D-05 OVMax= 5.67D-03 Cycle 6 Pass 1 IDiag 1: E= -258.930372575445 Delta-E= -0.000042279103 Rises=F Damp=F DIIS: error= 1.64D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.930372575445 IErMin= 6 ErrMin= 1.64D-04 ErrMax= 1.64D-04 EMaxC= 1.00D-01 BMatC= 4.58D-06 BMatP= 8.25D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03 Coeff-Com: 0.549D-01-0.734D-01 0.131D-01 0.168D+00-0.962D-02 0.847D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.549D-01-0.733D-01 0.131D-01 0.167D+00-0.960D-02 0.848D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=2.17D-04 MaxDP=5.01D-03 DE=-4.23D-05 OVMax= 6.74D-03 Cycle 7 Pass 1 IDiag 1: E= -258.930377552598 Delta-E= -0.000004977153 Rises=F Damp=F DIIS: error= 2.35D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.930377552598 IErMin= 6 ErrMin= 1.64D-04 ErrMax= 2.35D-04 EMaxC= 1.00D-01 BMatC= 6.01D-06 BMatP= 4.58D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03 Coeff-Com: 0.144D+00-0.185D+00-0.580D-01-0.625D-01-0.297D+00 0.659D+00 Coeff-Com: 0.800D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.144D+00-0.185D+00-0.579D-01-0.624D-01-0.297D+00 0.658D+00 Coeff: 0.800D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=2.00D-04 MaxDP=3.26D-03 DE=-4.98D-06 OVMax= 4.63D-03 Cycle 8 Pass 1 IDiag 1: E= -258.930384209388 Delta-E= -0.000006656790 Rises=F Damp=F DIIS: error= 8.09D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.930384209388 IErMin= 8 ErrMin= 8.09D-05 ErrMax= 8.09D-05 EMaxC= 1.00D-01 BMatC= 6.05D-07 BMatP= 4.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-01-0.153D-01-0.281D-01-0.106D+00-0.170D+00-0.852D-01 Coeff-Com: 0.158D+00 0.123D+01 Coeff: 0.130D-01-0.153D-01-0.281D-01-0.106D+00-0.170D+00-0.852D-01 Coeff: 0.158D+00 0.123D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=2.11D-04 MaxDP=4.10D-03 DE=-6.66D-06 OVMax= 5.60D-03 Cycle 9 Pass 1 IDiag 1: E= -258.930386477150 Delta-E= -0.000002267762 Rises=F Damp=F DIIS: error= 2.28D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.930386477150 IErMin= 9 ErrMin= 2.28D-05 ErrMax= 2.28D-05 EMaxC= 1.00D-01 BMatC= 4.01D-08 BMatP= 6.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-01 0.265D-01 0.588D-02-0.585D-02 0.345D-01-0.101D+00 Coeff-Com: -0.107D+00 0.929D-01 0.107D+01 Coeff: -0.205D-01 0.265D-01 0.588D-02-0.585D-02 0.345D-01-0.101D+00 Coeff: -0.107D+00 0.929D-01 0.107D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=5.84D-05 MaxDP=1.02D-03 DE=-2.27D-06 OVMax= 1.44D-03 Cycle 10 Pass 1 IDiag 1: E= -258.930386758180 Delta-E= -0.000000281030 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -258.930386758180 IErMin=10 ErrMin= 1.45D-05 ErrMax= 1.45D-05 EMaxC= 1.00D-01 BMatC= 1.42D-08 BMatP= 4.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.317D-02-0.441D-02 0.498D-02 0.304D-01 0.253D-01 0.656D-01 Coeff-Com: 0.162D-01-0.343D+00-0.410D+00 0.161D+01 Coeff: 0.317D-02-0.441D-02 0.498D-02 0.304D-01 0.253D-01 0.656D-01 Coeff: 0.162D-01-0.343D+00-0.410D+00 0.161D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=3.40D-05 MaxDP=3.61D-04 DE=-2.81D-07 OVMax= 1.04D-03 Cycle 11 Pass 1 IDiag 1: E= -258.930386919742 Delta-E= -0.000000161562 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -258.930386919742 IErMin=11 ErrMin= 1.05D-05 ErrMax= 1.05D-05 EMaxC= 1.00D-01 BMatC= 5.75D-09 BMatP= 1.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-01-0.181D-01-0.628D-02-0.105D-01-0.254D-01 0.249D-01 Coeff-Com: 0.565D-01 0.731D-01-0.556D+00-0.607D+00 0.206D+01 Coeff: 0.141D-01-0.181D-01-0.628D-02-0.105D-01-0.254D-01 0.249D-01 Coeff: 0.565D-01 0.731D-01-0.556D+00-0.607D+00 0.206D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=4.75D-05 MaxDP=4.98D-04 DE=-1.62D-07 OVMax= 1.41D-03 Cycle 12 Pass 1 IDiag 1: E= -258.930387011718 Delta-E= -0.000000091976 Rises=F Damp=F DIIS: error= 2.06D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -258.930387011718 IErMin=12 ErrMin= 2.06D-06 ErrMax= 2.06D-06 EMaxC= 1.00D-01 BMatC= 3.90D-10 BMatP= 5.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.715D-03-0.883D-03-0.768D-03-0.238D-02-0.526D-02-0.444D-03 Coeff-Com: 0.187D-02 0.390D-01-0.919D-02-0.210D+00 0.177D+00 0.101D+01 Coeff: 0.715D-03-0.883D-03-0.768D-03-0.238D-02-0.526D-02-0.444D-03 Coeff: 0.187D-02 0.390D-01-0.919D-02-0.210D+00 0.177D+00 0.101D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=5.58D-06 MaxDP=6.19D-05 DE=-9.20D-08 OVMax= 1.60D-04 Cycle 13 Pass 1 IDiag 1: E= -258.930387013287 Delta-E= -0.000000001568 Rises=F Damp=F DIIS: error= 5.70D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -258.930387013287 IErMin=13 ErrMin= 5.70D-07 ErrMax= 5.70D-07 EMaxC= 1.00D-01 BMatC= 3.89D-11 BMatP= 3.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-02 0.199D-02 0.896D-03 0.151D-02 0.454D-02-0.280D-02 Coeff-Com: -0.714D-02-0.188D-01 0.629D-01 0.123D+00-0.249D+00-0.329D+00 Coeff-Com: 0.141D+01 Coeff: -0.156D-02 0.199D-02 0.896D-03 0.151D-02 0.454D-02-0.280D-02 Coeff: -0.714D-02-0.188D-01 0.629D-01 0.123D+00-0.249D+00-0.329D+00 Coeff: 0.141D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=5.45D-07 MaxDP=5.15D-06 DE=-1.57D-09 OVMax= 1.55D-05 Cycle 14 Pass 1 IDiag 1: E= -258.930387013362 Delta-E= -0.000000000075 Rises=F Damp=F DIIS: error= 2.34D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -258.930387013362 IErMin=14 ErrMin= 2.34D-07 ErrMax= 2.34D-07 EMaxC= 1.00D-01 BMatC= 6.12D-12 BMatP= 3.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.888D-05-0.134D-04-0.564D-05 0.189D-03 0.154D-03-0.434D-05 Coeff-Com: 0.934D-03-0.380D-02-0.426D-02 0.155D-01 0.157D-02-0.104D+00 Coeff-Com: -0.103D+00 0.120D+01 Coeff: 0.888D-05-0.134D-04-0.564D-05 0.189D-03 0.154D-03-0.434D-05 Coeff: 0.934D-03-0.380D-02-0.426D-02 0.155D-01 0.157D-02-0.104D+00 Coeff: -0.103D+00 0.120D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=2.41D-07 MaxDP=4.02D-06 DE=-7.55D-11 OVMax= 6.29D-06 Cycle 15 Pass 1 IDiag 1: E= -258.930387013371 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 3.94D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -258.930387013371 IErMin=15 ErrMin= 3.94D-08 ErrMax= 3.94D-08 EMaxC= 1.00D-01 BMatC= 3.20D-13 BMatP= 6.12D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D-03-0.128D-03-0.551D-04-0.115D-03-0.312D-03 0.286D-03 Coeff-Com: 0.281D-03 0.155D-02-0.457D-02-0.837D-02 0.157D-01 0.282D-01 Coeff-Com: -0.921D-01-0.311D-01 0.109D+01 Coeff: 0.100D-03-0.128D-03-0.551D-04-0.115D-03-0.312D-03 0.286D-03 Coeff: 0.281D-03 0.155D-02-0.457D-02-0.837D-02 0.157D-01 0.282D-01 Coeff: -0.921D-01-0.311D-01 0.109D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=7.71D-08 MaxDP=1.12D-06 DE=-8.87D-12 OVMax= 2.58D-06 Cycle 16 Pass 1 IDiag 1: E= -258.930387013372 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.38D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -258.930387013372 IErMin=16 ErrMin= 2.38D-08 ErrMax= 2.38D-08 EMaxC= 1.00D-01 BMatC= 6.96D-14 BMatP= 3.20D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.246D-04 0.319D-04 0.141D-04 0.516D-05 0.738D-04-0.115D-03 Coeff-Com: -0.535D-04-0.673D-04 0.156D-02 0.426D-03-0.423D-02 0.324D-02 Coeff-Com: 0.322D-01-0.104D+00-0.311D+00 0.138D+01 Coeff: -0.246D-04 0.319D-04 0.141D-04 0.516D-05 0.738D-04-0.115D-03 Coeff: -0.535D-04-0.673D-04 0.156D-02 0.426D-03-0.423D-02 0.324D-02 Coeff: 0.322D-01-0.104D+00-0.311D+00 0.138D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=3.99D-08 MaxDP=6.02D-07 DE=-8.53D-13 OVMax= 1.30D-06 Cycle 17 Pass 1 IDiag 1: E= -258.930387013372 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.86D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -258.930387013372 IErMin=17 ErrMin= 6.86D-09 ErrMax= 6.86D-09 EMaxC= 1.00D-01 BMatC= 8.85D-15 BMatP= 6.96D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-1.94D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.32D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.378D-06 0.373D-05-0.267D-05 0.159D-04-0.346D-04-0.253D-04 Coeff-Com: 0.244D-04 0.960D-04 0.539D-04-0.105D-02 0.442D-03 0.685D-02 Coeff-Com: -0.219D-02-0.200D+00 0.120D+01 Coeff: -0.378D-06 0.373D-05-0.267D-05 0.159D-04-0.346D-04-0.253D-04 Coeff: 0.244D-04 0.960D-04 0.539D-04-0.105D-02 0.442D-03 0.685D-02 Coeff: -0.219D-02-0.200D+00 0.120D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=2.78D-07 DE= 2.27D-13 OVMax= 3.53D-07 Cycle 18 Pass 1 IDiag 1: E= -258.930387013372 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.27D-09 at cycle 18 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -258.930387013372 IErMin=16 ErrMin= 1.27D-09 ErrMax= 1.27D-09 EMaxC= 1.00D-01 BMatC= 3.83D-16 BMatP= 8.85D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.69D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.237D-05-0.626D-06 0.836D-05-0.107D-04-0.202D-04-0.362D-04 Coeff-Com: 0.103D-03 0.743D-04-0.745D-03-0.122D-02 0.842D-02 0.224D-01 Coeff-Com: -0.156D+00 0.224D+00 0.903D+00 Coeff: 0.237D-05-0.626D-06 0.836D-05-0.107D-04-0.202D-04-0.362D-04 Coeff: 0.103D-03 0.743D-04-0.745D-03-0.122D-02 0.842D-02 0.224D-01 Coeff: -0.156D+00 0.224D+00 0.903D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=6.40D-09 MaxDP=1.99D-07 DE=-1.71D-13 OVMax= 2.21D-07 SCF Done: E(UB+HF-LYP) = -258.930387013 A.U. after 18 cycles Convg = 0.6401D-08 -V/T = 2.5543 S**2 = 0.7510 KE= 1.665864748044D+02 PE=-7.331026634899D+02 EE= 2.364611790924D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7510, after 0.7500 Leave Link 502 at Mon Jun 2 10:21:35 2008, MaxMem= 1468006400 cpu: 7.8 (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= 1115. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:21:36 2008, MaxMem= 1468006400 cpu: 1.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 10:21:37 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 10:21:38 2008, MaxMem= 1468006400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 8.13449194D+00-4.28797317D+00 4.06736498D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000609864 0.001476612 -0.002995171 2 6 -0.000842310 -0.000006062 0.004574006 3 8 0.001452175 -0.001470551 -0.001578835 ------------------------------------------------------------------- Cartesian Forces: Max 0.004574006 RMS 0.002106036 Leave Link 716 at Mon Jun 2 10:21:39 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003495414 RMS 0.003033287 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 5 Trust test= 1.18D+00 RLast= 1.42D-01 DXMaxT set to 4.27D-01 The second derivative matrix: R1 R2 A1 R1 0.05968 R2 -0.00565 0.78403 A1 0.06026 -0.12346 0.19410 Eigenvalues --- 0.03438 0.19419 0.80923 RFO step: Lambda=-3.14443316D-04. Quartic linear search produced a step of 0.31134. Iteration 1 RMS(Cart)= 0.04969138 RMS(Int)= 0.00112343 Iteration 2 RMS(Cart)= 0.00096340 RMS(Int)= 0.00000014 Iteration 3 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 4.45471 0.00330 0.03333 0.06879 0.10212 4.55683 R2 2.30545 0.00212 -0.01363 0.00910 -0.00453 2.30092 A1 2.23545 -0.00350 -0.02592 -0.02560 -0.05152 2.18393 Item Value Threshold Converged? Maximum Force 0.003495 0.000450 NO RMS Force 0.003033 0.000300 NO Maximum Displacement 0.066778 0.001800 NO RMS Displacement 0.049660 0.001200 NO Predicted change in Energy=-2.735688D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:21:39 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.272223 1.294082 -1.114245 2 6 0 -1.518361 -0.082573 0.716386 3 8 0 -0.751023 -1.022639 0.616360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.411368 0.000000 3 O 3.267451 1.217594 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): 108.3692184 2.6871900 2.6221691 Leave Link 202 at Mon Jun 2 10:21:39 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 18 alpha electrons 17 beta electrons nuclear repulsion energy 70.4956644711 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 10:21:40 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= 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 10:21:40 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 10:21:40 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= 0.7510 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= 1614.84144969641 Leave Link 401 at Mon Jun 2 10:21:41 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 35520 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2554784. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467149272 LenX=1467149272 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -258.929338933898 DIIS: error= 3.39D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.929338933898 IErMin= 1 ErrMin= 3.39D-03 ErrMax= 3.39D-03 EMaxC= 1.00D-01 BMatC= 2.02D-03 BMatP= 2.02D-03 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.39D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 GapD= 0.039 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=1.54D-03 MaxDP=1.42D-02 OVMax= 2.04D-02 Cycle 2 Pass 1 IDiag 1: E= -258.929662378370 Delta-E= -0.000323444473 Rises=F Damp=T DIIS: error= 2.63D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.929662378370 IErMin= 2 ErrMin= 2.63D-03 ErrMax= 2.63D-03 EMaxC= 1.00D-01 BMatC= 1.19D-03 BMatP= 2.02D-03 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.63D-02 Coeff-Com: -0.297D+01 0.397D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.290D+01 0.390D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.30D-03 MaxDP=1.49D-02 DE=-3.23D-04 OVMax= 1.47D-02 Cycle 3 Pass 1 IDiag 1: E= -258.930574388517 Delta-E= -0.000912010147 Rises=F Damp=F DIIS: error= 1.75D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -258.930574388517 IErMin= 3 ErrMin= 1.75D-03 ErrMax= 1.75D-03 EMaxC= 1.00D-01 BMatC= 6.46D-04 BMatP= 1.19D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.75D-02 Coeff-Com: -0.227D+01 0.294D+01 0.323D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.223D+01 0.289D+01 0.335D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=4.50D-04 MaxDP=6.61D-03 DE=-9.12D-04 OVMax= 9.58D-03 Cycle 4 Pass 1 IDiag 1: E= -258.930709831852 Delta-E= -0.000135443335 Rises=F Damp=F DIIS: error= 4.29D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.930709831852 IErMin= 4 ErrMin= 4.29D-04 ErrMax= 4.29D-04 EMaxC= 1.00D-01 BMatC= 4.14D-05 BMatP= 6.46D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.29D-03 Coeff-Com: -0.113D+01 0.146D+01 0.229D+00 0.438D+00 Coeff-En: 0.000D+00 0.000D+00 0.119D+00 0.881D+00 Coeff: -0.112D+01 0.145D+01 0.229D+00 0.440D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.42D-04 MaxDP=4.70D-03 DE=-1.35D-04 OVMax= 6.82D-03 Cycle 5 Pass 1 IDiag 1: E= -258.930721189062 Delta-E= -0.000011357210 Rises=F Damp=F DIIS: error= 2.40D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.930721189062 IErMin= 5 ErrMin= 2.40D-04 ErrMax= 2.40D-04 EMaxC= 1.00D-01 BMatC= 1.21D-05 BMatP= 4.14D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.40D-03 Coeff-Com: -0.366D+00 0.473D+00 0.103D+00 0.375D+00 0.415D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.308D+00 0.692D+00 Coeff: -0.365D+00 0.472D+00 0.103D+00 0.375D+00 0.415D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=1.18D-03 DE=-1.14D-05 OVMax= 2.61D-03 Cycle 6 Pass 1 IDiag 1: E= -258.930726965677 Delta-E= -0.000005776615 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.930726965677 IErMin= 6 ErrMin= 1.04D-04 ErrMax= 1.04D-04 EMaxC= 1.00D-01 BMatC= 1.24D-06 BMatP= 1.21D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: -0.559D-01 0.710D-01 0.289D-01 0.199D+00 0.273D+00 0.484D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.333D-01 0.967D+00 Coeff: -0.558D-01 0.709D-01 0.289D-01 0.199D+00 0.273D+00 0.484D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=6.06D-05 MaxDP=1.45D-03 DE=-5.78D-06 OVMax= 1.95D-03 Cycle 7 Pass 1 IDiag 1: E= -258.930727563636 Delta-E= -0.000000597960 Rises=F Damp=F DIIS: error= 5.59D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.930727563636 IErMin= 7 ErrMin= 5.59D-05 ErrMax= 5.59D-05 EMaxC= 1.00D-01 BMatC= 3.76D-07 BMatP= 1.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.678D-01-0.879D-01-0.162D-01 0.182D-01-0.349D-01 0.270D+00 Coeff-Com: 0.783D+00 Coeff: 0.678D-01-0.879D-01-0.162D-01 0.182D-01-0.349D-01 0.270D+00 Coeff: 0.783D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=4.15D-05 MaxDP=6.96D-04 DE=-5.98D-07 OVMax= 9.85D-04 Cycle 8 Pass 1 IDiag 1: E= -258.930727952202 Delta-E= -0.000000388565 Rises=F Damp=F DIIS: error= 2.79D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.930727952202 IErMin= 8 ErrMin= 2.79D-05 ErrMax= 2.79D-05 EMaxC= 1.00D-01 BMatC= 7.75D-08 BMatP= 3.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-01-0.318D-01-0.135D-01-0.568D-01-0.145D+00-0.662D-01 Coeff-Com: -0.730D-01 0.136D+01 Coeff: 0.249D-01-0.318D-01-0.135D-01-0.568D-01-0.145D+00-0.662D-01 Coeff: -0.730D-01 0.136D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=5.29D-05 MaxDP=1.07D-03 DE=-3.89D-07 OVMax= 1.48D-03 Cycle 9 Pass 1 IDiag 1: E= -258.930728145090 Delta-E= -0.000000192888 Rises=F Damp=F DIIS: error= 1.52D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.930728145090 IErMin= 9 ErrMin= 1.52D-05 ErrMax= 1.52D-05 EMaxC= 1.00D-01 BMatC= 1.69D-08 BMatP= 7.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-01 0.249D-01 0.291D-02 0.315D-02-0.341D-02-0.150D-01 Coeff-Com: -0.245D+00-0.331D-01 0.128D+01 Coeff: -0.192D-01 0.249D-01 0.291D-02 0.315D-02-0.341D-02-0.150D-01 Coeff: -0.245D+00-0.331D-01 0.128D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.54D-05 MaxDP=4.56D-04 DE=-1.93D-07 OVMax= 6.49D-04 Cycle 10 Pass 1 IDiag 1: E= -258.930728183925 Delta-E= -0.000000038835 Rises=F Damp=F DIIS: error= 3.01D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -258.930728183925 IErMin=10 ErrMin= 3.01D-06 ErrMax= 3.01D-06 EMaxC= 1.00D-01 BMatC= 6.72D-10 BMatP= 1.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.770D-03 0.947D-03 0.103D-02 0.344D-02 0.135D-01 0.999D-02 Coeff-Com: 0.244D-01-0.128D+00-0.103D+00 0.118D+01 Coeff: -0.770D-03 0.947D-03 0.103D-02 0.344D-02 0.135D-01 0.999D-02 Coeff: 0.244D-01-0.128D+00-0.103D+00 0.118D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=6.03D-06 MaxDP=7.65D-05 DE=-3.88D-08 OVMax= 1.80D-04 Cycle 11 Pass 1 IDiag 1: E= -258.930728189150 Delta-E= -0.000000005225 Rises=F Damp=F DIIS: error= 2.04D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -258.930728189150 IErMin=11 ErrMin= 2.04D-06 ErrMax= 2.04D-06 EMaxC= 1.00D-01 BMatC= 3.09D-10 BMatP= 6.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.995D-02-0.129D-01-0.252D-02-0.399D-02-0.125D-01-0.702D-02 Coeff-Com: 0.107D+00 0.144D+00-0.509D+00-0.121D+01 0.250D+01 Coeff: 0.995D-02-0.129D-01-0.252D-02-0.399D-02-0.125D-01-0.702D-02 Coeff: 0.107D+00 0.144D+00-0.509D+00-0.121D+01 0.250D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=8.07D-06 MaxDP=8.29D-05 DE=-5.22D-09 OVMax= 2.47D-04 Cycle 12 Pass 1 IDiag 1: E= -258.930728193725 Delta-E= -0.000000004576 Rises=F Damp=F DIIS: error= 6.20D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -258.930728193725 IErMin=12 ErrMin= 6.20D-07 ErrMax= 6.20D-07 EMaxC= 1.00D-01 BMatC= 5.01D-11 BMatP= 3.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-03-0.287D-03-0.117D-03-0.943D-03-0.156D-02 0.350D-04 Coeff-Com: -0.161D-01 0.268D-01 0.235D-01-0.220D+00-0.804D-01 0.127D+01 Coeff: 0.227D-03-0.287D-03-0.117D-03-0.943D-03-0.156D-02 0.350D-04 Coeff: -0.161D-01 0.268D-01 0.235D-01-0.220D+00-0.804D-01 0.127D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=3.04D-06 MaxDP=3.22D-05 DE=-4.58D-09 OVMax= 9.36D-05 Cycle 13 Pass 1 IDiag 1: E= -258.930728194151 Delta-E= -0.000000000425 Rises=F Damp=F DIIS: error= 2.16D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -258.930728194151 IErMin=13 ErrMin= 2.16D-07 ErrMax= 2.16D-07 EMaxC= 1.00D-01 BMatC= 5.73D-12 BMatP= 5.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-02 0.172D-02 0.337D-03 0.964D-03 0.177D-02 0.102D-02 Coeff-Com: -0.823D-02-0.256D-01 0.570D-01 0.233D+00-0.312D+00-0.307D+00 Coeff-Com: 0.136D+01 Coeff: -0.133D-02 0.172D-02 0.337D-03 0.964D-03 0.177D-02 0.102D-02 Coeff: -0.823D-02-0.256D-01 0.570D-01 0.233D+00-0.312D+00-0.307D+00 Coeff: 0.136D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=3.57D-07 MaxDP=3.29D-06 DE=-4.25D-10 OVMax= 9.11D-06 Cycle 14 Pass 1 IDiag 1: E= -258.930728194162 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -258.930728194162 IErMin=14 ErrMin= 1.15D-07 ErrMax= 1.15D-07 EMaxC= 1.00D-01 BMatC= 1.50D-12 BMatP= 5.73D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.591D-04 0.753D-04 0.317D-04 0.293D-04 0.323D-03-0.472D-03 Coeff-Com: 0.222D-02-0.393D-02-0.343D-02 0.289D-01 0.150D-01-0.174D+00 Coeff-Com: 0.435D-01 0.109D+01 Coeff: -0.591D-04 0.753D-04 0.317D-04 0.293D-04 0.323D-03-0.472D-03 Coeff: 0.222D-02-0.393D-02-0.343D-02 0.289D-01 0.150D-01-0.174D+00 Coeff: 0.435D-01 0.109D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=2.37D-06 DE=-1.10D-11 OVMax= 3.26D-06 Cycle 15 Pass 1 IDiag 1: E= -258.930728194163 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.92D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -258.930728194163 IErMin=15 ErrMin= 2.92D-08 ErrMax= 2.92D-08 EMaxC= 1.00D-01 BMatC= 7.95D-14 BMatP= 1.50D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-03-0.158D-03-0.336D-04-0.767D-04-0.199D-03 0.133D-04 Coeff-Com: 0.976D-03 0.241D-02-0.568D-02-0.222D-01 0.347D-01 0.109D-01 Coeff-Com: -0.115D+00 0.568D-01 0.104D+01 Coeff: 0.122D-03-0.158D-03-0.336D-04-0.767D-04-0.199D-03 0.133D-04 Coeff: 0.976D-03 0.241D-02-0.568D-02-0.222D-01 0.347D-01 0.109D-01 Coeff: -0.115D+00 0.568D-01 0.104D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=3.08D-08 MaxDP=7.93D-07 DE=-1.36D-12 OVMax= 8.96D-07 Cycle 16 Pass 1 IDiag 1: E= -258.930728194164 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.35D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -258.930728194164 IErMin=16 ErrMin= 7.35D-09 ErrMax= 7.35D-09 EMaxC= 1.00D-01 BMatC= 6.63D-15 BMatP= 7.95D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.39D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.116D-06 0.821D-06 0.919D-06 0.410D-05 0.491D-06-0.126D-03 Coeff-Com: -0.728D-04 0.703D-03 0.249D-03-0.425D-02 0.947D-02 0.171D-01 Coeff-Com: -0.874D-01-0.218D+00 0.128D+01 Coeff: 0.116D-06 0.821D-06 0.919D-06 0.410D-05 0.491D-06-0.126D-03 Coeff: -0.728D-04 0.703D-03 0.249D-03-0.425D-02 0.947D-02 0.171D-01 Coeff: -0.874D-01-0.218D+00 0.128D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=7.29D-09 MaxDP=1.19D-07 DE=-3.98D-13 OVMax= 1.94D-07 SCF Done: E(UB+HF-LYP) = -258.930728194 A.U. after 16 cycles Convg = 0.7286D-08 -V/T = 2.5543 S**2 = 0.7509 KE= 1.665949600136D+02 PE=-7.318940674495D+02 EE= 2.358727147706D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7509, after 0.7500 Leave Link 502 at Mon Jun 2 10:21:44 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= 1112. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:21:45 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 10:21:45 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 10:21:47 2008, MaxMem= 1468006400 cpu: 3.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 8.14341974D+00-4.29723260D+00 4.05932993D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000425547 0.000891062 -0.001359097 2 6 -0.001824506 0.001815141 0.001854415 3 8 0.002250053 -0.002706203 -0.000495318 ------------------------------------------------------------------- Cartesian Forces: Max 0.002706203 RMS 0.001683787 Leave Link 716 at Mon Jun 2 10:21:47 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003558750 RMS 0.002289240 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= 1.25D+00 RLast= 1.14D-01 DXMaxT set to 4.27D-01 The second derivative matrix: R1 R2 A1 R1 0.04876 R2 -0.02125 0.84568 A1 0.06691 -0.08872 0.19812 Eigenvalues --- 0.02299 0.21084 0.85873 RFO step: Lambda=-4.27191186D-05. Quartic linear search produced a step of 0.60866. Iteration 1 RMS(Cart)= 0.03355621 RMS(Int)= 0.00032906 Iteration 2 RMS(Cart)= 0.00030052 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.55683 0.00167 0.06216 0.01324 0.07540 4.63222 R2 2.30092 0.00356 -0.00276 0.00602 0.00326 2.30418 A1 2.18393 -0.00052 -0.03136 0.00437 -0.02699 2.15694 Item Value Threshold Converged? Maximum Force 0.003559 0.000450 NO RMS Force 0.002289 0.000300 NO Maximum Displacement 0.040666 0.001800 NO RMS Displacement 0.033518 0.001200 NO Predicted change in Energy=-6.983542D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:21:47 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.276986 1.303903 -1.130593 2 6 0 -1.517253 -0.089018 0.737906 3 8 0 -0.747367 -1.026015 0.611188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.451267 0.000000 3 O 3.286648 1.219321 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): 102.4875444 2.6425337 2.5761113 Leave Link 202 at Mon Jun 2 10:21:48 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 18 alpha electrons 17 beta electrons nuclear repulsion energy 69.9151244532 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 10:21:48 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= 1106. 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 10:21:49 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 10:21:49 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= 0.7509 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= 1615.24762140372 Leave Link 401 at Mon Jun 2 10:21:49 2008, MaxMem= 1468006400 cpu: 0.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 35520 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2554784. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467149272 LenX=1467149272 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -258.930382203244 DIIS: error= 1.94D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.930382203244 IErMin= 1 ErrMin= 1.94D-03 ErrMax= 1.94D-03 EMaxC= 1.00D-01 BMatC= 6.14D-04 BMatP= 6.14D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.94D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 GapD= 0.039 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=9.13D-04 MaxDP=7.68D-03 OVMax= 1.18D-02 Cycle 2 Pass 1 IDiag 1: E= -258.930483080241 Delta-E= -0.000100876997 Rises=F Damp=T DIIS: error= 1.50D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.930483080241 IErMin= 2 ErrMin= 1.50D-03 ErrMax= 1.50D-03 EMaxC= 1.00D-01 BMatC= 3.65D-04 BMatP= 6.14D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.50D-02 Coeff-Com: -0.299D+01 0.399D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.295D+01 0.395D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=7.16D-04 MaxDP=6.27D-03 DE=-1.01D-04 OVMax= 7.77D-03 Cycle 3 Pass 1 IDiag 1: E= -258.930759310599 Delta-E= -0.000276230358 Rises=F Damp=F DIIS: error= 1.03D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -258.930759310599 IErMin= 3 ErrMin= 1.03D-03 ErrMax= 1.03D-03 EMaxC= 1.00D-01 BMatC= 2.11D-04 BMatP= 3.65D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02 Coeff-Com: -0.227D+01 0.296D+01 0.313D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.225D+01 0.293D+01 0.320D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.79D-04 MaxDP=4.59D-03 DE=-2.76D-04 OVMax= 6.63D-03 Cycle 4 Pass 1 IDiag 1: E= -258.930807012680 Delta-E= -0.000047702081 Rises=F Damp=F DIIS: error= 2.16D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.930807012680 IErMin= 4 ErrMin= 2.16D-04 ErrMax= 2.16D-04 EMaxC= 1.00D-01 BMatC= 1.36D-05 BMatP= 2.11D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.16D-03 Coeff-Com: -0.120D+01 0.155D+01 0.216D+00 0.429D+00 Coeff-En: 0.000D+00 0.000D+00 0.951D-01 0.905D+00 Coeff: -0.120D+01 0.155D+01 0.216D+00 0.430D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.25D-04 MaxDP=2.24D-03 DE=-4.77D-05 OVMax= 3.31D-03 Cycle 5 Pass 1 IDiag 1: E= -258.930810488194 Delta-E= -0.000003475514 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.930810488194 IErMin= 5 ErrMin= 1.24D-04 ErrMax= 1.24D-04 EMaxC= 1.00D-01 BMatC= 3.26D-06 BMatP= 1.36D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 Coeff-Com: -0.361D+00 0.467D+00 0.787D-01 0.344D+00 0.470D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.310D+00 0.690D+00 Coeff: -0.360D+00 0.467D+00 0.786D-01 0.344D+00 0.471D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=6.66D-05 MaxDP=1.06D-03 DE=-3.48D-06 OVMax= 1.60D-03 Cycle 6 Pass 1 IDiag 1: E= -258.930811929388 Delta-E= -0.000001441193 Rises=F Damp=F DIIS: error= 6.65D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.930811929388 IErMin= 6 ErrMin= 6.65D-05 ErrMax= 6.65D-05 EMaxC= 1.00D-01 BMatC= 6.13D-07 BMatP= 3.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.963D-01 0.123D+00 0.259D-01 0.193D+00 0.361D+00 0.393D+00 Coeff: -0.963D-01 0.123D+00 0.259D-01 0.193D+00 0.361D+00 0.393D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.54D-05 MaxDP=5.46D-04 DE=-1.44D-06 OVMax= 7.25D-04 Cycle 7 Pass 1 IDiag 1: E= -258.930812215023 Delta-E= -0.000000285636 Rises=F Damp=F DIIS: error= 7.74D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.930812215023 IErMin= 7 ErrMin= 7.74D-06 ErrMax= 7.74D-06 EMaxC= 1.00D-01 BMatC= 1.30D-08 BMatP= 6.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-01-0.335D-01-0.316D-02 0.312D-01 0.683D-01 0.148D+00 Coeff-Com: 0.764D+00 Coeff: 0.256D-01-0.335D-01-0.316D-02 0.312D-01 0.683D-01 0.148D+00 Coeff: 0.764D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=7.19D-06 MaxDP=1.10D-04 DE=-2.86D-07 OVMax= 1.52D-04 Cycle 8 Pass 1 IDiag 1: E= -258.930812227912 Delta-E= -0.000000012889 Rises=F Damp=F DIIS: error= 4.57D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.930812227912 IErMin= 8 ErrMin= 4.57D-06 ErrMax= 4.57D-06 EMaxC= 1.00D-01 BMatC= 2.25D-09 BMatP= 1.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-01-0.206D-01-0.342D-02-0.112D-01-0.352D-01-0.179D-02 Coeff-Com: 0.815D-01 0.975D+00 Coeff: 0.159D-01-0.206D-01-0.342D-02-0.112D-01-0.352D-01-0.179D-02 Coeff: 0.815D-01 0.975D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=6.17D-06 MaxDP=1.34D-04 DE=-1.29D-08 OVMax= 1.78D-04 Cycle 9 Pass 1 IDiag 1: E= -258.930812232084 Delta-E= -0.000000004173 Rises=F Damp=F DIIS: error= 4.51D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.930812232084 IErMin= 9 ErrMin= 4.51D-06 ErrMax= 4.51D-06 EMaxC= 1.00D-01 BMatC= 1.95D-09 BMatP= 2.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.969D-02 0.126D-01 0.390D-03 0.280D-02-0.137D-01 0.186D-02 Coeff-Com: -0.244D+00-0.247D+00 0.150D+01 Coeff: -0.969D-02 0.126D-01 0.390D-03 0.280D-02-0.137D-01 0.186D-02 Coeff: -0.244D+00-0.247D+00 0.150D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=5.73D-06 MaxDP=1.02D-04 DE=-4.17D-09 OVMax= 1.43D-04 Cycle 10 Pass 1 IDiag 1: E= -258.930812235059 Delta-E= -0.000000002975 Rises=F Damp=F DIIS: error= 4.82D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -258.930812235059 IErMin=10 ErrMin= 4.82D-07 ErrMax= 4.82D-07 EMaxC= 1.00D-01 BMatC= 5.93D-11 BMatP= 1.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.459D-02 0.595D-02 0.759D-03 0.259D-02 0.652D-02 0.752D-02 Coeff-Com: -0.563D-01-0.253D+00 0.183D+00 0.111D+01 Coeff: -0.459D-02 0.595D-02 0.759D-03 0.259D-02 0.652D-02 0.752D-02 Coeff: -0.563D-01-0.253D+00 0.183D+00 0.111D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.41D-06 MaxDP=4.55D-05 DE=-2.97D-09 OVMax= 6.76D-05 Cycle 11 Pass 1 IDiag 1: E= -258.930812235298 Delta-E= -0.000000000239 Rises=F Damp=F DIIS: error= 1.78D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -258.930812235298 IErMin=11 ErrMin= 1.78D-07 ErrMax= 1.78D-07 EMaxC= 1.00D-01 BMatC= 3.39D-12 BMatP= 5.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.788D-03-0.103D-02-0.109D-03-0.134D-04-0.198D-03-0.265D-03 Coeff-Com: 0.193D-01 0.258D-01-0.710D-01-0.108D+00 0.114D+01 Coeff: 0.788D-03-0.103D-02-0.109D-03-0.134D-04-0.198D-03-0.265D-03 Coeff: 0.193D-01 0.258D-01-0.710D-01-0.108D+00 0.114D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.71D-07 MaxDP=1.71D-06 DE=-2.39D-10 OVMax= 5.34D-06 Cycle 12 Pass 1 IDiag 1: E= -258.930812235303 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 7.62D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -258.930812235303 IErMin=12 ErrMin= 7.62D-08 ErrMax= 7.62D-08 EMaxC= 1.00D-01 BMatC= 5.84D-13 BMatP= 3.39D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.493D-03-0.638D-03-0.683D-04-0.423D-03-0.672D-03-0.113D-02 Coeff-Com: 0.347D-02 0.297D-01-0.945D-02-0.141D+00-0.252D+00 0.137D+01 Coeff: 0.493D-03-0.638D-03-0.683D-04-0.423D-03-0.672D-03-0.113D-02 Coeff: 0.347D-02 0.297D-01-0.945D-02-0.141D+00-0.252D+00 0.137D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=1.14D-06 DE=-5.51D-12 OVMax= 2.26D-06 Cycle 13 Pass 1 IDiag 1: E= -258.930812235305 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.66D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -258.930812235305 IErMin=13 ErrMin= 3.66D-08 ErrMax= 3.66D-08 EMaxC= 1.00D-01 BMatC= 9.04D-14 BMatP= 5.84D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-03 0.178D-03 0.143D-04 0.577D-04 0.118D-03 0.296D-03 Coeff-Com: -0.286D-02-0.623D-02 0.745D-02 0.399D-01-0.141D+00-0.877D-01 Coeff-Com: 0.119D+01 Coeff: -0.137D-03 0.178D-03 0.143D-04 0.577D-04 0.118D-03 0.296D-03 Coeff: -0.286D-02-0.623D-02 0.745D-02 0.399D-01-0.141D+00-0.877D-01 Coeff: 0.119D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=4.21D-08 MaxDP=6.27D-07 DE=-1.25D-12 OVMax= 1.01D-06 Cycle 14 Pass 1 IDiag 1: E= -258.930812235305 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.45D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -258.930812235305 IErMin=14 ErrMin= 2.45D-08 ErrMax= 2.45D-08 EMaxC= 1.00D-01 BMatC= 2.90D-14 BMatP= 9.04D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.623D-04 0.805D-04 0.151D-04 0.438D-04 0.139D-03-0.621D-04 Coeff-Com: 0.421D-03-0.413D-02-0.274D-02 0.219D-01 0.775D-01-0.220D+00 Coeff-Com: -0.415D+00 0.154D+01 Coeff: -0.623D-04 0.805D-04 0.151D-04 0.438D-04 0.139D-03-0.621D-04 Coeff: 0.421D-03-0.413D-02-0.274D-02 0.219D-01 0.775D-01-0.220D+00 Coeff: -0.415D+00 0.154D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=3.33D-08 MaxDP=4.51D-07 DE=-4.55D-13 OVMax= 1.16D-06 Cycle 15 Pass 1 IDiag 1: E= -258.930812235305 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.02D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -258.930812235305 IErMin=15 ErrMin= 1.02D-08 ErrMax= 1.02D-08 EMaxC= 1.00D-01 BMatC= 5.89D-15 BMatP= 2.90D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.864D-04-0.112D-03-0.109D-04-0.613D-04-0.105D-03-0.103D-03 Coeff-Com: 0.103D-02 0.481D-02-0.222D-02-0.265D-01 0.140D-01 0.155D+00 Coeff-Com: -0.346D+00-0.679D+00 0.188D+01 Coeff: 0.864D-04-0.112D-03-0.109D-04-0.613D-04-0.105D-03-0.103D-03 Coeff: 0.103D-02 0.481D-02-0.222D-02-0.265D-01 0.140D-01 0.155D+00 Coeff: -0.346D+00-0.679D+00 0.188D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=3.47D-08 MaxDP=4.31D-07 DE= 1.14D-13 OVMax= 1.09D-06 Cycle 16 Pass 1 IDiag 1: E= -258.930812235305 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.83D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -258.930812235305 IErMin=16 ErrMin= 3.83D-09 ErrMax= 3.83D-09 EMaxC= 1.00D-01 BMatC= 1.13D-15 BMatP= 5.89D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.98D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.106D-06-0.692D-06 0.124D-06 0.139D-05-0.188D-05-0.116D-03 Coeff-Com: -0.331D-03 0.698D-03 0.151D-02-0.149D-01 0.128D-03 0.139D+00 Coeff-Com: -0.200D-01-0.638D+00 0.153D+01 Coeff: 0.106D-06-0.692D-06 0.124D-06 0.139D-05-0.188D-05-0.116D-03 Coeff: -0.331D-03 0.698D-03 0.151D-02-0.149D-01 0.128D-03 0.139D+00 Coeff: -0.200D-01-0.638D+00 0.153D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.21D-08 MaxDP=1.52D-07 DE=-3.41D-13 OVMax= 3.90D-07 Cycle 17 Pass 1 IDiag 1: E= -258.930812235305 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.25D-10 at cycle 17 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -258.930812235305 IErMin=16 ErrMin= 4.25D-10 ErrMax= 4.25D-10 EMaxC= 1.00D-01 BMatC= 2.64D-17 BMatP= 1.13D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.66D-17 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.148D-06 0.246D-07 0.197D-05 0.137D-05 0.220D-04 0.221D-04 Coeff-Com: -0.245D-03 0.326D-03 0.251D-02-0.179D-02-0.256D-01 0.244D-01 Coeff-Com: 0.107D+00-0.450D+00 0.134D+01 Coeff: 0.148D-06 0.246D-07 0.197D-05 0.137D-05 0.220D-04 0.221D-04 Coeff: -0.245D-03 0.326D-03 0.251D-02-0.179D-02-0.256D-01 0.244D-01 Coeff: 0.107D+00-0.450D+00 0.134D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.39D-09 MaxDP=1.95D-08 DE= 2.27D-13 OVMax= 3.99D-08 SCF Done: E(UB+HF-LYP) = -258.930812235 A.U. after 17 cycles Convg = 0.1385D-08 -V/T = 2.5543 S**2 = 0.7508 KE= 1.665916367618D+02 PE=-7.307807058476D+02 EE= 2.353431323972D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7508, after 0.7500 Leave Link 502 at Mon Jun 2 10:21:52 2008, MaxMem= 1468006400 cpu: 7.4 (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= 1106. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:21:53 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 10:21:53 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 10:21:55 2008, MaxMem= 1468006400 cpu: 3.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 8.14870500D+00-4.30207028D+00 4.05178790D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000238661 0.000453587 -0.000365806 2 6 0.000103939 -0.000196522 -0.000064906 3 8 0.000134722 -0.000257064 0.000430712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453587 RMS 0.000282822 Leave Link 716 at Mon Jun 2 10:21:55 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000968378 RMS 0.000674485 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= 1.20D+00 RLast= 8.02D-02 DXMaxT set to 4.27D-01 The second derivative matrix: R1 R2 A1 R1 0.03816 R2 -0.03057 0.76939 A1 0.06331 -0.11459 0.21829 Eigenvalues --- 0.01809 0.21309 0.79466 RFO step: Lambda=-7.29233156D-06. Quartic linear search produced a step of 0.16585. Iteration 1 RMS(Cart)= 0.00814948 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000114 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 4.63222 0.00060 0.01250 0.00471 0.01721 4.64943 R2 2.30418 0.00026 0.00054 0.00047 0.00101 2.30520 A1 2.15694 0.00097 -0.00448 0.00442 -0.00006 2.15688 Item Value Threshold Converged? Maximum Force 0.000968 0.000450 NO RMS Force 0.000674 0.000300 NO Maximum Displacement 0.007501 0.001800 NO RMS Displacement 0.008150 0.001200 NO Predicted change in Energy=-5.067795D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:21:56 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.279379 1.307841 -1.134563 2 6 0 -1.516240 -0.090832 0.740212 3 8 0 -0.745987 -1.028139 0.612852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.460375 0.000000 3 O 3.295686 1.219858 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): 102.2544533 2.6264646 2.5606917 Leave Link 202 at Mon Jun 2 10:21:56 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 18 alpha electrons 17 beta electrons nuclear repulsion energy 69.7477467892 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 10:21:56 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= 1104. 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 10:21:57 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 10:21:57 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7508 Leave Link 401 at Mon Jun 2 10:21:57 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= -258.930815693554 DIIS: error= 1.48D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.930815693554 IErMin= 1 ErrMin= 1.48D-04 ErrMax= 1.48D-04 EMaxC= 1.00D-01 BMatC= 5.65D-06 BMatP= 5.65D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.33D-04 MaxDP=1.12D-03 OVMax= 1.25D-03 Cycle 2 Pass 1 IDiag 1: E= -258.930819302251 Delta-E= -0.000003608697 Rises=F Damp=F DIIS: error= 1.42D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.930819302251 IErMin= 2 ErrMin= 1.42D-04 ErrMax= 1.42D-04 EMaxC= 1.00D-01 BMatC= 3.73D-06 BMatP= 5.65D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 Coeff-Com: 0.411D+00 0.589D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.410D+00 0.590D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=3.72D-05 MaxDP=4.42D-04 DE=-3.61D-06 OVMax= 5.91D-04 Cycle 3 Pass 1 IDiag 1: E= -258.930819343639 Delta-E= -0.000000041388 Rises=F Damp=F DIIS: error= 1.60D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -258.930819343639 IErMin= 2 ErrMin= 1.42D-04 ErrMax= 1.60D-04 EMaxC= 1.00D-01 BMatC= 3.98D-06 BMatP= 3.73D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 Coeff-Com: -0.298D-01 0.520D+00 0.510D+00 Coeff-En: 0.000D+00 0.491D+00 0.509D+00 Coeff: -0.297D-01 0.520D+00 0.510D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.99D-05 MaxDP=2.66D-04 DE=-4.14D-08 OVMax= 3.59D-04 Cycle 4 Pass 1 IDiag 1: E= -258.930820127237 Delta-E= -0.000000783598 Rises=F Damp=F DIIS: error= 3.95D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.930820127237 IErMin= 4 ErrMin= 3.95D-05 ErrMax= 3.95D-05 EMaxC= 1.00D-01 BMatC= 2.36D-07 BMatP= 3.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.239D-01 0.301D+00 0.318D+00 0.405D+00 Coeff: -0.239D-01 0.301D+00 0.318D+00 0.405D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=8.40D-06 MaxDP=7.05D-05 DE=-7.84D-07 OVMax= 1.88D-04 Cycle 5 Pass 1 IDiag 1: E= -258.930820184161 Delta-E= -0.000000056924 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.930820184161 IErMin= 5 ErrMin= 1.07D-05 ErrMax= 1.07D-05 EMaxC= 1.00D-01 BMatC= 1.64D-08 BMatP= 2.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.666D-02 0.101D+00 0.104D+00 0.238D+00 0.564D+00 Coeff: -0.666D-02 0.101D+00 0.104D+00 0.238D+00 0.564D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=2.28D-04 DE=-5.69D-08 OVMax= 3.35D-04 Cycle 6 Pass 1 IDiag 1: E= -258.930820182866 Delta-E= 0.000000001295 Rises=F Damp=F DIIS: error= 1.48D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -258.930820184161 IErMin= 5 ErrMin= 1.07D-05 ErrMax= 1.48D-05 EMaxC= 1.00D-01 BMatC= 2.85D-08 BMatP= 1.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.310D-02 0.913D-03-0.495D-03 0.936D-01 0.597D+00 0.312D+00 Coeff: -0.310D-02 0.913D-03-0.495D-03 0.936D-01 0.597D+00 0.312D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=3.55D-06 MaxDP=5.19D-05 DE= 1.29D-09 OVMax= 1.18D-04 Cycle 7 Pass 1 IDiag 1: E= -258.930820198219 Delta-E= -0.000000015352 Rises=F Damp=F DIIS: error= 5.87D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.930820198219 IErMin= 7 ErrMin= 5.87D-06 ErrMax= 5.87D-06 EMaxC= 1.00D-01 BMatC= 2.73D-09 BMatP= 1.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.287D-02-0.224D-01-0.210D-01-0.695D-01-0.625D-01-0.497D+00 Coeff-Com: 0.167D+01 Coeff: 0.287D-02-0.224D-01-0.210D-01-0.695D-01-0.625D-01-0.497D+00 Coeff: 0.167D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=5.57D-06 MaxDP=8.96D-05 DE=-1.54D-08 OVMax= 1.46D-04 Cycle 8 Pass 1 IDiag 1: E= -258.930820202572 Delta-E= -0.000000004353 Rises=F Damp=F DIIS: error= 1.86D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.930820202572 IErMin= 8 ErrMin= 1.86D-06 ErrMax= 1.86D-06 EMaxC= 1.00D-01 BMatC= 2.54D-10 BMatP= 2.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-03 0.547D-02 0.580D-02-0.237D-01-0.143D+00-0.116D+00 Coeff-Com: -0.185D+00 0.146D+01 Coeff: 0.150D-03 0.547D-02 0.580D-02-0.237D-01-0.143D+00-0.116D+00 Coeff: -0.185D+00 0.146D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=4.55D-06 MaxDP=8.35D-05 DE=-4.35D-09 OVMax= 1.20D-04 Cycle 9 Pass 1 IDiag 1: E= -258.930820203815 Delta-E= -0.000000001243 Rises=F Damp=F DIIS: error= 8.06D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.930820203815 IErMin= 9 ErrMin= 8.06D-07 ErrMax= 8.06D-07 EMaxC= 1.00D-01 BMatC= 3.83D-11 BMatP= 2.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.584D-03 0.597D-02 0.496D-02 0.752D-02 0.115D-01 0.859D-01 Coeff-Com: -0.374D+00 0.132D+00 0.113D+01 Coeff: -0.584D-03 0.597D-02 0.496D-02 0.752D-02 0.115D-01 0.859D-01 Coeff: -0.374D+00 0.132D+00 0.113D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=2.77D-05 DE=-1.24D-09 OVMax= 4.69D-05 Cycle 10 Pass 1 IDiag 1: E= -258.930820204032 Delta-E= -0.000000000217 Rises=F Damp=F DIIS: error= 3.42D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -258.930820204032 IErMin=10 ErrMin= 3.42D-07 ErrMax= 3.42D-07 EMaxC= 1.00D-01 BMatC= 8.48D-12 BMatP= 3.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-03-0.320D-02-0.268D-02 0.437D-02 0.297D-01-0.372D-02 Coeff-Com: 0.175D+00-0.347D+00-0.425D+00 0.157D+01 Coeff: 0.172D-03-0.320D-02-0.268D-02 0.437D-02 0.297D-01-0.372D-02 Coeff: 0.175D+00-0.347D+00-0.425D+00 0.157D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=7.50D-07 MaxDP=7.32D-06 DE=-2.17D-10 OVMax= 2.36D-05 Cycle 11 Pass 1 IDiag 1: E= -258.930820204111 Delta-E= -0.000000000079 Rises=F Damp=F DIIS: error= 3.34D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -258.930820204111 IErMin=11 ErrMin= 3.34D-07 ErrMax= 3.34D-07 EMaxC= 1.00D-01 BMatC= 6.36D-12 BMatP= 8.48D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.321D-03-0.408D-02-0.344D-02-0.110D-02-0.797D-02-0.325D-01 Coeff-Com: 0.210D+00-0.138D+00-0.740D+00 0.459D+00 0.126D+01 Coeff: 0.321D-03-0.408D-02-0.344D-02-0.110D-02-0.797D-02-0.325D-01 Coeff: 0.210D+00-0.138D+00-0.740D+00 0.459D+00 0.126D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=7.36D-07 MaxDP=7.16D-06 DE=-7.87D-11 OVMax= 2.18D-05 Cycle 12 Pass 1 IDiag 1: E= -258.930820204146 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 4.71D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -258.930820204146 IErMin=12 ErrMin= 4.71D-08 ErrMax= 4.71D-08 EMaxC= 1.00D-01 BMatC= 2.75D-13 BMatP= 6.36D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.403D-04 0.726D-03 0.679D-03-0.872D-03-0.172D-02 0.512D-02 Coeff-Com: -0.416D-01 0.666D-01 0.921D-01-0.212D+00-0.185D+00 0.128D+01 Coeff: -0.403D-04 0.726D-03 0.679D-03-0.872D-03-0.172D-02 0.512D-02 Coeff: -0.416D-01 0.666D-01 0.921D-01-0.212D+00-0.185D+00 0.128D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.74D-07 MaxDP=1.81D-06 DE=-3.48D-11 OVMax= 5.21D-06 Cycle 13 Pass 1 IDiag 1: E= -258.930820204148 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.63D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -258.930820204148 IErMin=13 ErrMin= 2.63D-08 ErrMax= 2.63D-08 EMaxC= 1.00D-01 BMatC= 8.25D-14 BMatP= 2.75D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-04 0.166D-03 0.742D-04 0.300D-03 0.352D-04 0.266D-02 Coeff-Com: -0.889D-02 0.361D-02 0.308D-01 0.320D-03-0.547D-01-0.167D+00 Coeff-Com: 0.119D+01 Coeff: -0.151D-04 0.166D-03 0.742D-04 0.300D-03 0.352D-04 0.266D-02 Coeff: -0.889D-02 0.361D-02 0.308D-01 0.320D-03-0.547D-01-0.167D+00 Coeff: 0.119D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.69D-08 MaxDP=4.30D-07 DE=-2.10D-12 OVMax= 6.43D-07 Cycle 14 Pass 1 IDiag 1: E= -258.930820204148 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.98D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -258.930820204148 IErMin=14 ErrMin= 3.98D-09 ErrMax= 3.98D-09 EMaxC= 1.00D-01 BMatC= 1.57D-15 BMatP= 8.25D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.752D-05-0.108D-03-0.577D-04-0.436D-04 0.141D-03-0.117D-02 Coeff-Com: 0.560D-02-0.554D-02-0.185D-01 0.146D-01 0.353D-01-0.364D-01 Coeff-Com: -0.395D+00 0.140D+01 Coeff: 0.752D-05-0.108D-03-0.577D-04-0.436D-04 0.141D-03-0.117D-02 Coeff: 0.560D-02-0.554D-02-0.185D-01 0.146D-01 0.353D-01-0.364D-01 Coeff: -0.395D+00 0.140D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=5.64D-09 MaxDP=6.43D-08 DE=-2.27D-13 OVMax= 1.59D-07 SCF Done: E(UB+HF-LYP) = -258.930820204 A.U. after 14 cycles Convg = 0.5635D-08 -V/T = 2.5543 S**2 = 0.7508 KE= 1.665906060090D+02 PE=-7.304576837273D+02 EE= 2.351885107250D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7508, after 0.7500 Leave Link 502 at Mon Jun 2 10:21:59 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= 1104. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:22:00 2008, MaxMem= 1468006400 cpu: 1.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 10:22:01 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 10:22:02 2008, MaxMem= 1468006400 cpu: 3.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 8.15275075D+00-4.30772578D+00 4.05423609D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000147980 0.000303689 -0.000196904 2 6 0.000558959 -0.000719335 -0.000288710 3 8 -0.000410979 0.000415645 0.000485614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000719335 RMS 0.000427345 Leave Link 716 at Mon Jun 2 10:22:03 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000877680 RMS 0.000649113 Search for a local minimum. Step number 8 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 Trust test= 1.57D+00 RLast= 1.72D-02 DXMaxT set to 4.27D-01 The second derivative matrix: R1 R2 A1 R1 0.01451 R2 -0.00592 0.94518 A1 0.01441 -0.14618 0.15128 Eigenvalues --- 0.01290 0.12676 0.97132 RFO step: Lambda=-4.95726214D-06. Quartic linear search produced a step of 1.16647. Iteration 1 RMS(Cart)= 0.01213894 RMS(Int)= 0.00000582 Iteration 2 RMS(Cart)= 0.00000675 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 4.64943 0.00036 0.02008 0.00252 0.02259 4.67203 R2 2.30520 -0.00061 0.00118 -0.00110 0.00008 2.30528 A1 2.15688 0.00088 -0.00007 0.00379 0.00372 2.16060 Item Value Threshold Converged? Maximum Force 0.000878 0.000450 NO RMS Force 0.000649 0.000300 NO Maximum Displacement 0.011558 0.001800 NO RMS Displacement 0.012142 0.001200 NO Predicted change in Energy=-5.363294D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:22:03 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 -2.283263 1.313957 -1.139836 2 6 0 -1.514249 -0.093651 0.741568 3 8 0 -0.744094 -1.031436 0.616768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.472331 0.000000 3 O 3.309920 1.219900 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): 102.7034261 2.6024658 2.5381500 Leave Link 202 at Mon Jun 2 10:22:03 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 18 alpha electrons 17 beta electrons nuclear repulsion energy 69.5235064956 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 10:22:04 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1102. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:22:04 2008, MaxMem= 1468006400 cpu: 1.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 10:22:05 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= 0.7508 Leave Link 401 at Mon Jun 2 10:22:05 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 35520 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2554784. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467149272 LenX=1467149272 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -258.930816240041 DIIS: error= 2.52D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.930816240041 IErMin= 1 ErrMin= 2.52D-04 ErrMax= 2.52D-04 EMaxC= 1.00D-01 BMatC= 1.50D-05 BMatP= 1.50D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.52D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.76D-04 MaxDP=1.29D-03 OVMax= 1.72D-03 Cycle 2 Pass 1 IDiag 1: E= -258.930824359398 Delta-E= -0.000008119357 Rises=F Damp=F DIIS: error= 2.82D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.930824359398 IErMin= 1 ErrMin= 2.52D-04 ErrMax= 2.82D-04 EMaxC= 1.00D-01 BMatC= 1.26D-05 BMatP= 1.50D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.82D-03 Coeff-Com: 0.465D+00 0.535D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.463D+00 0.537D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=6.11D-05 MaxDP=7.35D-04 DE=-8.12D-06 OVMax= 1.03D-03 Cycle 3 Pass 1 IDiag 1: E= -258.930825114064 Delta-E= -0.000000754665 Rises=F Damp=F DIIS: error= 2.55D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -258.930825114064 IErMin= 1 ErrMin= 2.52D-04 ErrMax= 2.55D-04 EMaxC= 1.00D-01 BMatC= 9.65D-06 BMatP= 1.26D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03 Coeff-Com: -0.604D-01 0.484D+00 0.577D+00 Coeff-En: 0.000D+00 0.444D+00 0.556D+00 Coeff: -0.602D-01 0.484D+00 0.577D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=3.60D-05 MaxDP=4.26D-04 DE=-7.55D-07 OVMax= 5.69D-04 Cycle 4 Pass 1 IDiag 1: E= -258.930827181774 Delta-E= -0.000002067710 Rises=F Damp=F DIIS: error= 5.63D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.930827181774 IErMin= 4 ErrMin= 5.63D-05 ErrMax= 5.63D-05 EMaxC= 1.00D-01 BMatC= 3.75D-07 BMatP= 9.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.345D-01 0.280D+00 0.349D+00 0.405D+00 Coeff: -0.345D-01 0.280D+00 0.349D+00 0.405D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=2.32D-04 DE=-2.07D-06 OVMax= 2.72D-04 Cycle 5 Pass 1 IDiag 1: E= -258.930827298764 Delta-E= -0.000000116990 Rises=F Damp=F DIIS: error= 5.89D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.930827298764 IErMin= 5 ErrMin= 5.89D-06 ErrMax= 5.89D-06 EMaxC= 1.00D-01 BMatC= 4.84D-09 BMatP= 3.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-02-0.111D-02 0.398D-03 0.737D-01 0.928D+00 Coeff: -0.134D-02-0.111D-02 0.398D-03 0.737D-01 0.928D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=8.28D-06 MaxDP=1.51D-04 DE=-1.17D-07 OVMax= 2.25D-04 Cycle 6 Pass 1 IDiag 1: E= -258.930827310882 Delta-E= -0.000000012118 Rises=F Damp=F DIIS: error= 4.08D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.930827310882 IErMin= 6 ErrMin= 4.08D-06 ErrMax= 4.08D-06 EMaxC= 1.00D-01 BMatC= 1.83D-09 BMatP= 4.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.286D-02-0.273D-01-0.343D-01 0.153D-01 0.239D+00 0.804D+00 Coeff: 0.286D-02-0.273D-01-0.343D-01 0.153D-01 0.239D+00 0.804D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=7.15D-06 MaxDP=1.56D-04 DE=-1.21D-08 OVMax= 2.36D-04 Cycle 7 Pass 1 IDiag 1: E= -258.930827313506 Delta-E= -0.000000002624 Rises=F Damp=F DIIS: error= 8.33D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.930827313506 IErMin= 6 ErrMin= 4.08D-06 ErrMax= 8.33D-06 EMaxC= 1.00D-01 BMatC= 7.14D-09 BMatP= 1.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.363D-02-0.287D-01-0.365D-01-0.110D-01-0.172D+00 0.961D+00 Coeff-Com: 0.284D+00 Coeff: 0.363D-02-0.287D-01-0.365D-01-0.110D-01-0.172D+00 0.961D+00 Coeff: 0.284D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=3.38D-06 MaxDP=4.36D-05 DE=-2.62D-09 OVMax= 1.01D-04 Cycle 8 Pass 1 IDiag 1: E= -258.930827318710 Delta-E= -0.000000005204 Rises=F Damp=F DIIS: error= 4.11D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.930827318710 IErMin= 6 ErrMin= 4.08D-06 ErrMax= 4.11D-06 EMaxC= 1.00D-01 BMatC= 1.22D-09 BMatP= 1.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-03 0.585D-02 0.677D-02-0.198D-01-0.231D+00 0.219D-01 Coeff-Com: -0.652D+00 0.187D+01 Coeff: -0.203D-03 0.585D-02 0.677D-02-0.198D-01-0.231D+00 0.219D-01 Coeff: -0.652D+00 0.187D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=6.96D-06 MaxDP=1.27D-04 DE=-5.20D-09 OVMax= 1.80D-04 Cycle 9 Pass 1 IDiag 1: E= -258.930827321865 Delta-E= -0.000000003155 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.930827321865 IErMin= 9 ErrMin= 1.04D-06 ErrMax= 1.04D-06 EMaxC= 1.00D-01 BMatC= 7.70D-11 BMatP= 1.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.670D-03 0.614D-02 0.777D-02-0.516D-02 0.589D-02-0.143D+00 Coeff-Com: -0.219D+00 0.352D+00 0.996D+00 Coeff: -0.670D-03 0.614D-02 0.777D-02-0.516D-02 0.589D-02-0.143D+00 Coeff: -0.219D+00 0.352D+00 0.996D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=3.25D-05 DE=-3.15D-09 OVMax= 5.59D-05 Cycle 10 Pass 1 IDiag 1: E= -258.930827322237 Delta-E= -0.000000000372 Rises=F Damp=F DIIS: error= 6.67D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -258.930827322237 IErMin=10 ErrMin= 6.67D-07 ErrMax= 6.67D-07 EMaxC= 1.00D-01 BMatC= 2.37D-11 BMatP= 7.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-03-0.198D-02-0.277D-02 0.565D-02 0.423D-01-0.623D-02 Coeff-Com: 0.217D+00-0.485D+00-0.146D+00 0.138D+01 Coeff: 0.125D-03-0.198D-02-0.277D-02 0.565D-02 0.423D-01-0.623D-02 Coeff: 0.217D+00-0.485D+00-0.146D+00 0.138D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=1.46D-05 DE=-3.72D-10 OVMax= 3.56D-05 Cycle 11 Pass 1 IDiag 1: E= -258.930827322412 Delta-E= -0.000000000175 Rises=F Damp=F DIIS: error= 3.27D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -258.930827322412 IErMin=11 ErrMin= 3.27D-07 ErrMax= 3.27D-07 EMaxC= 1.00D-01 BMatC= 6.99D-12 BMatP= 2.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.310D-03-0.273D-02-0.292D-02 0.270D-02-0.991D-02 0.909D-01 Coeff-Com: 0.394D-01-0.431D-01-0.506D+00-0.484D+00 0.192D+01 Coeff: 0.310D-03-0.273D-02-0.292D-02 0.270D-02-0.991D-02 0.909D-01 Coeff: 0.394D-01-0.431D-01-0.506D+00-0.484D+00 0.192D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=1.11D-05 DE=-1.75D-10 OVMax= 3.60D-05 Cycle 12 Pass 1 IDiag 1: E= -258.930827322495 Delta-E= -0.000000000083 Rises=F Damp=F DIIS: error= 1.81D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -258.930827322495 IErMin=12 ErrMin= 1.81D-07 ErrMax= 1.81D-07 EMaxC= 1.00D-01 BMatC= 2.74D-12 BMatP= 6.99D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.435D-04 0.480D-03 0.563D-03-0.140D-02-0.321D-02-0.183D-01 Coeff-Com: -0.318D-02 0.353D-01 0.943D-01-0.174D+00-0.111D+00 0.118D+01 Coeff: -0.435D-04 0.480D-03 0.563D-03-0.140D-02-0.321D-02-0.183D-01 Coeff: -0.318D-02 0.353D-01 0.943D-01-0.174D+00-0.111D+00 0.118D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.11D-07 MaxDP=2.26D-06 DE=-8.25D-11 OVMax= 7.07D-06 Cycle 13 Pass 1 IDiag 1: E= -258.930827322499 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.47D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -258.930827322499 IErMin=13 ErrMin= 1.47D-08 ErrMax= 1.47D-08 EMaxC= 1.00D-01 BMatC= 2.67D-14 BMatP= 2.74D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D-04 0.222D-03 0.224D-03-0.259D-03 0.432D-03-0.553D-02 Coeff-Com: -0.382D-02 0.594D-02 0.452D-01 0.187D-01-0.144D+00 0.561D-01 Coeff-Com: 0.103D+01 Coeff: -0.229D-04 0.222D-03 0.224D-03-0.259D-03 0.432D-03-0.553D-02 Coeff: -0.382D-02 0.594D-02 0.452D-01 0.187D-01-0.144D+00 0.561D-01 Coeff: 0.103D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=4.79D-08 MaxDP=1.03D-06 DE=-3.98D-12 OVMax= 1.31D-06 Cycle 14 Pass 1 IDiag 1: E= -258.930827322499 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.69D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -258.930827322499 IErMin=14 ErrMin= 7.69D-09 ErrMax= 7.69D-09 EMaxC= 1.00D-01 BMatC= 6.63D-15 BMatP= 2.67D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.421D-05-0.517D-04-0.555D-04 0.160D-03 0.386D-03 0.143D-02 Coeff-Com: 0.217D-02-0.625D-02-0.118D-01 0.221D-01 0.141D-01-0.130D+00 Coeff-Com: -0.535D-01 0.116D+01 Coeff: 0.421D-05-0.517D-04-0.555D-04 0.160D-03 0.386D-03 0.143D-02 Coeff: 0.217D-02-0.625D-02-0.118D-01 0.221D-01 0.141D-01-0.130D+00 Coeff: -0.535D-01 0.116D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=7.90D-09 MaxDP=9.97D-08 DE= 0.00D+00 OVMax= 2.53D-07 SCF Done: E(UB+HF-LYP) = -258.930827322 A.U. after 14 cycles Convg = 0.7898D-08 -V/T = 2.5543 S**2 = 0.7508 KE= 1.665912388019D+02 PE=-7.300223963887D+02 EE= 2.349768237687D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7508, after 0.7500 Leave Link 502 at Mon Jun 2 10:22:07 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= 1102. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:22:08 2008, MaxMem= 1468006400 cpu: 1.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 10:22:08 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 10:22:10 2008, MaxMem= 1468006400 cpu: 3.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 8.16166824D+00-4.32094069D+00 4.06281370D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000006570 0.000088362 -0.000027261 2 6 0.000571339 -0.000729351 -0.000318690 3 8 -0.000564769 0.000640989 0.000345951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729351 RMS 0.000449451 Leave Link 716 at Mon Jun 2 10:22:10 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000859232 RMS 0.000571176 Search for a local minimum. Step number 9 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 Trust test= 1.33D+00 RLast= 2.29D-02 DXMaxT set to 4.27D-01 The second derivative matrix: R1 R2 A1 R1 0.01265 R2 0.01871 0.89372 A1 0.00238 -0.06424 0.09189 Eigenvalues --- 0.01206 0.08697 0.89921 RFO step: Lambda=-1.94020060D-06. Quartic linear search produced a step of 0.41386. Iteration 1 RMS(Cart)= 0.00552280 RMS(Int)= 0.00000745 Iteration 2 RMS(Cart)= 0.00000579 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 4.67203 0.00006 0.00935 -0.00341 0.00594 4.67797 R2 2.30528 -0.00086 0.00003 -0.00078 -0.00075 2.30452 A1 2.16060 0.00049 0.00154 0.00309 0.00464 2.16524 Item Value Threshold Converged? Maximum Force 0.000859 0.000450 NO RMS Force 0.000571 0.000300 NO Maximum Displacement 0.005126 0.001800 NO RMS Displacement 0.005521 0.001200 NO Predicted change in Energy=-1.592372D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:22:10 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 -2.285019 1.316507 -1.141308 2 6 0 -1.513148 -0.094743 0.740328 3 8 0 -0.743440 -1.032895 0.619481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.475473 0.000000 3 O 3.316102 1.219502 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): 103.5255224 2.5930550 2.5296925 Leave Link 202 at Mon Jun 2 10:22:11 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 18 alpha electrons 17 beta electrons nuclear repulsion energy 69.4540323257 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 10:22:11 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1102. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:22:12 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 10:22:12 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= 0.7508 Leave Link 401 at Mon Jun 2 10:22:12 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= -258.930820666863 DIIS: error= 2.67D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.930820666863 IErMin= 1 ErrMin= 2.67D-04 ErrMax= 2.67D-04 EMaxC= 1.00D-01 BMatC= 1.31D-05 BMatP= 1.31D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.67D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.09D-04 MaxDP=1.01D-03 OVMax= 1.23D-03 Cycle 2 Pass 1 IDiag 1: E= -258.930828394453 Delta-E= -0.000007727590 Rises=F Damp=F DIIS: error= 1.55D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.930828394453 IErMin= 2 ErrMin= 1.55D-04 ErrMax= 1.55D-04 EMaxC= 1.00D-01 BMatC= 3.36D-06 BMatP= 1.31D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03 Coeff-Com: 0.204D+00 0.796D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.204D+00 0.796D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=6.08D-05 MaxDP=8.27D-04 DE=-7.73D-06 OVMax= 1.34D-03 Cycle 3 Pass 1 IDiag 1: E= -258.930826643828 Delta-E= 0.000001750626 Rises=F Damp=F DIIS: error= 2.77D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -258.930828394453 IErMin= 2 ErrMin= 1.55D-04 ErrMax= 2.77D-04 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 3.36D-06 IDIUse=3 WtCom= 3.75D-01 WtEn= 6.25D-01 Coeff-Com: -0.605D-01 0.673D+00 0.387D+00 Coeff-En: 0.000D+00 0.695D+00 0.305D+00 Coeff: -0.227D-01 0.687D+00 0.336D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=3.98D-05 MaxDP=6.17D-04 DE= 1.75D-06 OVMax= 8.44D-04 Cycle 4 Pass 1 IDiag 1: E= -258.930829248134 Delta-E= -0.000002604306 Rises=F Damp=F DIIS: error= 3.21D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.930829248134 IErMin= 4 ErrMin= 3.21D-05 ErrMax= 3.21D-05 EMaxC= 1.00D-01 BMatC= 2.09D-07 BMatP= 3.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.373D-01 0.345D+00 0.135D+00 0.557D+00 Coeff: -0.373D-01 0.345D+00 0.135D+00 0.557D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.67D-05 MaxDP=3.53D-04 DE=-2.60D-06 OVMax= 4.81D-04 Cycle 5 Pass 1 IDiag 1: E= -258.930829244784 Delta-E= 0.000000003349 Rises=F Damp=F DIIS: error= 2.89D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -258.930829248134 IErMin= 5 ErrMin= 2.89D-05 ErrMax= 2.89D-05 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 2.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-01 0.129D+00 0.164D-01 0.521D+00 0.348D+00 Coeff: -0.137D-01 0.129D+00 0.164D-01 0.521D+00 0.348D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=9.57D-06 MaxDP=1.36D-04 DE= 3.35D-09 OVMax= 2.31D-04 Cycle 6 Pass 1 IDiag 1: E= -258.930829302871 Delta-E= -0.000000058087 Rises=F Damp=F DIIS: error= 8.04D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.930829302871 IErMin= 6 ErrMin= 8.04D-06 ErrMax= 8.04D-06 EMaxC= 1.00D-01 BMatC= 7.78D-09 BMatP= 1.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.382D-02 0.280D-01-0.184D-01 0.297D+00 0.235D+00 0.461D+00 Coeff: -0.382D-02 0.280D-01-0.184D-01 0.297D+00 0.235D+00 0.461D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.63D-06 MaxDP=4.48D-05 DE=-5.81D-08 OVMax= 7.32D-05 Cycle 7 Pass 1 IDiag 1: E= -258.930829306035 Delta-E= -0.000000003164 Rises=F Damp=F DIIS: error= 1.80D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.930829306035 IErMin= 7 ErrMin= 1.80D-06 ErrMax= 1.80D-06 EMaxC= 1.00D-01 BMatC= 4.89D-10 BMatP= 7.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-02-0.200D-01-0.161D-01 0.262D-01-0.680D-03 0.888D-01 Coeff-Com: 0.920D+00 Coeff: 0.194D-02-0.200D-01-0.161D-01 0.262D-01-0.680D-03 0.888D-01 Coeff: 0.920D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.98D-06 MaxDP=5.92D-05 DE=-3.16D-09 OVMax= 8.89D-05 Cycle 8 Pass 1 IDiag 1: E= -258.930829307228 Delta-E= -0.000000001193 Rises=F Damp=F DIIS: error= 2.17D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.930829307228 IErMin= 7 ErrMin= 1.80D-06 ErrMax= 2.17D-06 EMaxC= 1.00D-01 BMatC= 4.06D-10 BMatP= 4.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.744D-03-0.521D-02 0.541D-03-0.428D-01-0.101D+00-0.743D-01 Coeff-Com: -0.258D+00 0.148D+01 Coeff: 0.744D-03-0.521D-02 0.541D-03-0.428D-01-0.101D+00-0.743D-01 Coeff: -0.258D+00 0.148D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=3.35D-06 MaxDP=6.52D-05 DE=-1.19D-09 OVMax= 9.37D-05 Cycle 9 Pass 1 IDiag 1: E= -258.930829308121 Delta-E= -0.000000000893 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.930829308121 IErMin= 9 ErrMin= 1.33D-06 ErrMax= 1.33D-06 EMaxC= 1.00D-01 BMatC= 1.40D-10 BMatP= 4.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.512D-03 0.559D-02 0.322D-02 0.793D-03-0.382D-01 0.215D-02 Coeff-Com: -0.354D+00 0.268D+00 0.111D+01 Coeff: -0.512D-03 0.559D-02 0.322D-02 0.793D-03-0.382D-01 0.215D-02 Coeff: -0.354D+00 0.268D+00 0.111D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.70D-06 MaxDP=2.99D-05 DE=-8.93D-10 OVMax= 4.46D-05 Cycle 10 Pass 1 IDiag 1: E= -258.930829308365 Delta-E= -0.000000000244 Rises=F Damp=F DIIS: error= 2.20D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -258.930829308365 IErMin=10 ErrMin= 2.20D-07 ErrMax= 2.20D-07 EMaxC= 1.00D-01 BMatC= 4.55D-12 BMatP= 1.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-03 0.986D-03-0.666D-04 0.586D-02 0.157D-01 0.600D-02 Coeff-Com: 0.342D-01-0.240D+00-0.770D-02 0.118D+01 Coeff: -0.113D-03 0.986D-03-0.666D-04 0.586D-02 0.157D-01 0.600D-02 Coeff: 0.342D-01-0.240D+00-0.770D-02 0.118D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=6.80D-07 MaxDP=1.15D-05 DE=-2.44D-10 OVMax= 1.84D-05 Cycle 11 Pass 1 IDiag 1: E= -258.930829308404 Delta-E= -0.000000000039 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -258.930829308404 IErMin=11 ErrMin= 1.51D-07 ErrMax= 1.51D-07 EMaxC= 1.00D-01 BMatC= 1.63D-12 BMatP= 4.55D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.312D-03-0.323D-02-0.109D-02-0.691D-02-0.657D-02-0.566D-02 Coeff-Com: 0.856D-01 0.216D+00-0.386D+00-0.142D+01 0.253D+01 Coeff: 0.312D-03-0.323D-02-0.109D-02-0.691D-02-0.657D-02-0.566D-02 Coeff: 0.856D-01 0.216D+00-0.386D+00-0.142D+01 0.253D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=5.39D-07 MaxDP=5.23D-06 DE=-3.88D-11 OVMax= 1.69D-05 Cycle 12 Pass 1 IDiag 1: E= -258.930829308426 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -258.930829308426 IErMin=12 ErrMin= 1.10D-07 ErrMax= 1.10D-07 EMaxC= 1.00D-01 BMatC= 7.86D-13 BMatP= 1.63D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.779D-04-0.740D-03-0.652D-04-0.296D-02-0.201D-02-0.438D-02 Coeff-Com: 0.885D-02 0.785D-01-0.671D-01-0.509D+00 0.432D+00 0.107D+01 Coeff: 0.779D-04-0.740D-03-0.652D-04-0.296D-02-0.201D-02-0.438D-02 Coeff: 0.885D-02 0.785D-01-0.671D-01-0.509D+00 0.432D+00 0.107D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.98D-07 MaxDP=1.88D-06 DE=-2.19D-11 OVMax= 5.94D-06 Cycle 13 Pass 1 IDiag 1: E= -258.930829308428 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 7.58D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -258.930829308428 IErMin=13 ErrMin= 7.58D-09 ErrMax= 7.58D-09 EMaxC= 1.00D-01 BMatC= 7.82D-15 BMatP= 7.86D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-04 0.306D-03 0.763D-04 0.829D-03 0.519D-03 0.736D-03 Coeff-Com: -0.666D-02-0.250D-01 0.437D-01 0.147D+00-0.233D+00-0.816D-01 Coeff-Com: 0.115D+01 Coeff: -0.299D-04 0.306D-03 0.763D-04 0.829D-03 0.519D-03 0.736D-03 Coeff: -0.666D-02-0.250D-01 0.437D-01 0.147D+00-0.233D+00-0.816D-01 Coeff: 0.115D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.95D-08 MaxDP=2.74D-07 DE=-2.22D-12 OVMax= 4.87D-07 Cycle 14 Pass 1 IDiag 1: E= -258.930829308428 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.62D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -258.930829308428 IErMin=14 ErrMin= 3.62D-09 ErrMax= 3.62D-09 EMaxC= 1.00D-01 BMatC= 9.93D-16 BMatP= 7.82D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.225D-05-0.272D-04-0.100D-05-0.898D-04 0.138D-05 0.140D-03 Coeff-Com: 0.924D-03 0.163D-02-0.609D-02-0.955D-02 0.369D-01-0.427D-01 Coeff-Com: -0.274D+00 0.129D+01 Coeff: 0.225D-05-0.272D-04-0.100D-05-0.898D-04 0.138D-05 0.140D-03 Coeff: 0.924D-03 0.163D-02-0.609D-02-0.955D-02 0.369D-01-0.427D-01 Coeff: -0.274D+00 0.129D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.75D-09 MaxDP=5.02D-08 DE= 1.14D-13 OVMax= 8.75D-08 SCF Done: E(UB+HF-LYP) = -258.930829308 A.U. after 14 cycles Convg = 0.2755D-08 -V/T = 2.5543 S**2 = 0.7508 KE= 1.665926513762D+02 PE=-7.298857878409D+02 EE= 2.349082748305D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7508, after 0.7500 Leave Link 502 at Mon Jun 2 10:22:15 2008, MaxMem= 1468006400 cpu: 6.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1102. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:22:16 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 10:22:18 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Mon Jun 2 10:22:19 2008, MaxMem= 1468006400 cpu: 3.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 8.16694342D+00-4.32909949D+00 4.06933423D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000061371 -0.000001010 -0.000013917 2 6 0.000187868 -0.000291199 -0.000124857 3 8 -0.000249239 0.000292209 0.000138774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292209 RMS 0.000184513 Leave Link 716 at Mon Jun 2 10:22:20 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000370634 RMS 0.000225647 Search for a local minimum. Step number 10 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 Trust test= 1.25D+00 RLast= 7.57D-03 DXMaxT set to 4.27D-01 The second derivative matrix: R1 R2 A1 R1 0.01471 R2 0.02659 0.79269 A1 0.00319 -0.01078 0.07279 Eigenvalues --- 0.01359 0.07284 0.79375 RFO step: Lambda=-1.72173711D-07. Quartic linear search produced a step of 0.28484. Iteration 1 RMS(Cart)= 0.00127664 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000102 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 4.67797 -0.00002 0.00169 -0.00272 -0.00103 4.67693 R2 2.30452 -0.00037 -0.00021 -0.00020 -0.00041 2.30411 A1 2.16524 0.00012 0.00132 0.00035 0.00167 2.16691 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000226 0.000300 YES Maximum Displacement 0.001634 0.001800 YES RMS Displacement 0.001276 0.001200 NO Predicted change in Energy=-1.890606D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:22:20 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.285210 1.316700 -1.141110 2 6 0 -1.512945 -0.094794 0.739464 3 8 0 -0.743452 -1.033036 0.620147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.474927 0.000000 3 O 3.316671 1.219284 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): 103.8626313 2.5925599 2.5294219 Leave Link 202 at Mon Jun 2 10:22:20 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 18 alpha electrons 17 beta electrons nuclear repulsion energy 69.4589552680 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 10:22:21 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1102. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:22:21 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 10:22:21 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7508 Leave Link 401 at Mon Jun 2 10:22:22 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= -258.930828323838 DIIS: error= 1.01D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.930828323838 IErMin= 1 ErrMin= 1.01D-04 ErrMax= 1.01D-04 EMaxC= 1.00D-01 BMatC= 1.82D-06 BMatP= 1.82D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=4.14D-05 MaxDP=4.14D-04 OVMax= 5.72D-04 Cycle 2 Pass 1 IDiag 1: E= -258.930829472220 Delta-E= -0.000001148382 Rises=F Damp=F DIIS: error= 2.94D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.930829472220 IErMin= 2 ErrMin= 2.94D-05 ErrMax= 2.94D-05 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 1.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-02 0.998D+00 Coeff: 0.193D-02 0.998D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.40D-05 MaxDP=4.25D-04 DE=-1.15D-06 OVMax= 6.03D-04 Cycle 3 Pass 1 IDiag 1: E= -258.930829268735 Delta-E= 0.000000203485 Rises=F Damp=F DIIS: error= 7.78D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -258.930829472220 IErMin= 2 ErrMin= 2.94D-05 ErrMax= 7.78D-05 EMaxC= 1.00D-01 BMatC= 6.82D-07 BMatP= 1.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.524D-01 0.752D+00 0.300D+00 Coeff: -0.524D-01 0.752D+00 0.300D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.01D-05 MaxDP=3.66D-04 DE= 2.03D-07 OVMax= 5.21D-04 Cycle 4 Pass 1 IDiag 1: E= -258.930829513991 Delta-E= -0.000000245256 Rises=F Damp=F DIIS: error= 1.06D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.930829513991 IErMin= 4 ErrMin= 1.06D-05 ErrMax= 1.06D-05 EMaxC= 1.00D-01 BMatC= 2.23D-08 BMatP= 1.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.373D-01 0.393D+00 0.172D+00 0.472D+00 Coeff: -0.373D-01 0.393D+00 0.172D+00 0.472D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=7.64D-06 MaxDP=1.51D-04 DE=-2.45D-07 OVMax= 2.12D-04 Cycle 5 Pass 1 IDiag 1: E= -258.930829514439 Delta-E= -0.000000000448 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.930829514439 IErMin= 4 ErrMin= 1.06D-05 ErrMax= 1.14D-05 EMaxC= 1.00D-01 BMatC= 2.15D-08 BMatP= 2.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-01 0.106D+00 0.568D-01 0.465D+00 0.383D+00 Coeff: -0.110D-01 0.106D+00 0.568D-01 0.465D+00 0.383D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=3.89D-06 MaxDP=6.22D-05 DE=-4.48D-10 OVMax= 9.34D-05 Cycle 6 Pass 1 IDiag 1: E= -258.930829524134 Delta-E= -0.000000009695 Rises=F Damp=F DIIS: error= 6.82D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.930829524134 IErMin= 6 ErrMin= 6.82D-07 ErrMax= 6.82D-07 EMaxC= 1.00D-01 BMatC= 8.42D-11 BMatP= 2.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.979D-03 0.423D-02 0.522D-02 0.119D+00 0.133D+00 0.739D+00 Coeff: -0.979D-03 0.423D-02 0.522D-02 0.119D+00 0.133D+00 0.739D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=5.40D-07 MaxDP=1.05D-05 DE=-9.69D-09 OVMax= 1.55D-05 Cycle 7 Pass 1 IDiag 1: E= -258.930829524208 Delta-E= -0.000000000075 Rises=F Damp=F DIIS: error= 3.08D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.930829524208 IErMin= 7 ErrMin= 3.08D-07 ErrMax= 3.08D-07 EMaxC= 1.00D-01 BMatC= 1.42D-11 BMatP= 8.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.661D-03-0.864D-02-0.385D-02 0.191D-01 0.331D-01 0.331D+00 Coeff-Com: 0.628D+00 Coeff: 0.661D-03-0.864D-02-0.385D-02 0.191D-01 0.331D-01 0.331D+00 Coeff: 0.628D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.67D-07 MaxDP=5.06D-06 DE=-7.47D-11 OVMax= 7.58D-06 Cycle 8 Pass 1 IDiag 1: E= -258.930829524222 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 1.97D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.930829524222 IErMin= 8 ErrMin= 1.97D-07 ErrMax= 1.97D-07 EMaxC= 1.00D-01 BMatC= 6.66D-12 BMatP= 1.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.422D-03-0.433D-02-0.320D-02-0.722D-02-0.143D-01-0.115D-01 Coeff-Com: 0.236D+00 0.804D+00 Coeff: 0.422D-03-0.433D-02-0.320D-02-0.722D-02-0.143D-01-0.115D-01 Coeff: 0.236D+00 0.804D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.52D-07 MaxDP=5.53D-06 DE=-1.39D-11 OVMax= 7.57D-06 Cycle 9 Pass 1 IDiag 1: E= -258.930829524231 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 2.07D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.930829524231 IErMin= 8 ErrMin= 1.97D-07 ErrMax= 2.07D-07 EMaxC= 1.00D-01 BMatC= 5.08D-12 BMatP= 6.66D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-03 0.229D-02 0.196D-03 0.271D-02-0.189D-01-0.911D-01 Coeff-Com: -0.262D+00 0.148D+00 0.122D+01 Coeff: -0.180D-03 0.229D-02 0.196D-03 0.271D-02-0.189D-01-0.911D-01 Coeff: -0.262D+00 0.148D+00 0.122D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.65D-07 MaxDP=4.88D-06 DE=-8.30D-12 OVMax= 6.90D-06 Cycle 10 Pass 1 IDiag 1: E= -258.930829524238 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 4.46D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -258.930829524238 IErMin=10 ErrMin= 4.46D-08 ErrMax= 4.46D-08 EMaxC= 1.00D-01 BMatC= 3.00D-13 BMatP= 5.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-03 0.169D-02 0.753D-03 0.475D-02 0.294D-02 0.652D-03 Coeff-Com: -0.139D+00-0.187D+00 0.422D-01 0.127D+01 Coeff: -0.152D-03 0.169D-02 0.753D-03 0.475D-02 0.294D-02 0.652D-03 Coeff: -0.139D+00-0.187D+00 0.422D-01 0.127D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.73D-07 MaxDP=3.45D-06 DE=-7.39D-12 OVMax= 4.95D-06 Cycle 11 Pass 1 IDiag 1: E= -258.930829524239 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.76D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -258.930829524239 IErMin=11 ErrMin= 1.76D-08 ErrMax= 1.76D-08 EMaxC= 1.00D-01 BMatC= 1.39D-14 BMatP= 3.00D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-05-0.515D-04-0.254D-04 0.255D-03 0.130D-03 0.321D-02 Coeff-Com: 0.709D-02-0.708D-02-0.191D-01-0.106D-01 0.103D+01 Coeff: 0.205D-05-0.515D-04-0.254D-04 0.255D-03 0.130D-03 0.321D-02 Coeff: 0.709D-02-0.708D-02-0.191D-01-0.106D-01 0.103D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.19D-08 MaxDP=1.61D-07 DE=-9.09D-13 OVMax= 4.60D-07 Cycle 12 Pass 1 IDiag 1: E= -258.930829524239 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.65D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -258.930829524239 IErMin=12 ErrMin= 7.65D-09 ErrMax= 7.65D-09 EMaxC= 1.00D-01 BMatC= 3.43D-15 BMatP= 1.39D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.421D-04-0.446D-03-0.194D-03-0.150D-02-0.790D-03-0.287D-02 Coeff-Com: 0.349D-01 0.624D-01 0.699D-02-0.390D+00-0.751D+00 0.204D+01 Coeff: 0.421D-04-0.446D-03-0.194D-03-0.150D-02-0.790D-03-0.287D-02 Coeff: 0.349D-01 0.624D-01 0.699D-02-0.390D+00-0.751D+00 0.204D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.02D-08 MaxDP=2.19D-07 DE=-1.14D-13 OVMax= 6.26D-07 Cycle 13 Pass 1 IDiag 1: E= -258.930829524239 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.23D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -258.930829524239 IErMin=13 ErrMin= 5.23D-09 ErrMax= 5.23D-09 EMaxC= 1.00D-01 BMatC= 1.43D-15 BMatP= 3.43D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-04 0.118D-03 0.341D-04 0.371D-03 0.292D-04-0.220D-03 Coeff-Com: -0.141D-01-0.793D-02 0.305D-02 0.109D+00-0.280D+00-0.465D+00 Coeff-Com: 0.165D+01 Coeff: -0.103D-04 0.118D-03 0.341D-04 0.371D-03 0.292D-04-0.220D-03 Coeff: -0.141D-01-0.793D-02 0.305D-02 0.109D+00-0.280D+00-0.465D+00 Coeff: 0.165D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=1.58D-07 DE= 0.00D+00 OVMax= 4.77D-07 Cycle 14 Pass 1 IDiag 1: E= -258.930829524239 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.62D-10 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -258.930829524239 IErMin=14 ErrMin= 6.62D-10 ErrMax= 6.62D-10 EMaxC= 1.00D-01 BMatC= 8.64D-17 BMatP= 1.43D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.478D-05 0.502D-04 0.308D-04 0.157D-03 0.104D-03 0.326D-03 Coeff-Com: -0.232D-02-0.970D-02-0.402D-03 0.386D-01 0.163D+00-0.235D+00 Coeff-Com: -0.221D+00 0.127D+01 Coeff: -0.478D-05 0.502D-04 0.308D-04 0.157D-03 0.104D-03 0.326D-03 Coeff: -0.232D-02-0.970D-02-0.402D-03 0.386D-01 0.163D+00-0.235D+00 Coeff: -0.221D+00 0.127D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.82D-09 MaxDP=4.02D-08 DE= 0.00D+00 OVMax= 7.73D-08 SCF Done: E(UB+HF-LYP) = -258.930829524 A.U. after 14 cycles Convg = 0.2820D-08 -V/T = 2.5543 S**2 = 0.7508 KE= 1.665932731118D+02 PE=-7.298944449255D+02 EE= 2.349113870215D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7508, after 0.7500 Leave Link 502 at Mon Jun 2 10:22:24 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= 1102. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:22:25 2008, MaxMem= 1468006400 cpu: 1.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 10:22:25 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Mon Jun 2 10:22:27 2008, MaxMem= 1468006400 cpu: 3.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 8.16804454D+00-4.33090730D+00 4.07113887D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000072255 -0.000010496 -0.000034599 2 6 -0.000016294 -0.000057287 -0.000024145 3 8 -0.000055961 0.000067783 0.000058744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072255 RMS 0.000049256 Leave Link 716 at Mon Jun 2 10:22:27 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000068236 RMS 0.000040438 Search for a local minimum. Step number 11 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 Trust test= 1.14D+00 RLast= 2.01D-03 DXMaxT set to 4.27D-01 The second derivative matrix: R1 R2 A1 R1 0.01350 R2 0.01196 0.70886 A1 0.00708 0.00050 0.07391 Eigenvalues --- 0.01248 0.07472 0.70906 RFO step: Lambda=-1.38778745D-08. Quartic linear search produced a step of 0.16386. Iteration 1 RMS(Cart)= 0.00048536 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.67693 -0.00001 -0.00017 -0.00094 -0.00111 4.67583 R2 2.30411 -0.00007 -0.00007 -0.00001 -0.00008 2.30404 A1 2.16691 0.00001 0.00027 -0.00008 0.00019 2.16710 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.000471 0.001800 YES RMS Displacement 0.000485 0.001200 YES Predicted change in Energy=-1.129900D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.4749 -DE/DX = 0.0 ! ! R2 R(2,3) 1.2193 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 124.1547 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 1 0.111 Angstoms. Leave Link 103 at Mon Jun 2 10:22:27 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.285210 1.316700 -1.141110 2 6 0 -1.512945 -0.094794 0.739464 3 8 0 -0.743452 -1.033036 0.620147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.474927 0.000000 3 O 3.316671 1.219284 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): 103.8626313 2.5925599 2.5294219 Leave Link 202 at Mon Jun 2 10:22:28 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 -- -18.89427 -9.99157 -3.23955 -1.87975 -1.87634 Alpha occ. eigenvalues -- -1.87561 -0.79772 -0.23598 -0.11930 -0.11673 Alpha occ. eigenvalues -- -0.06012 0.03349 0.03426 0.03716 0.03736 Alpha occ. eigenvalues -- 0.04436 0.16550 0.20193 Alpha virt. eigenvalues -- 0.24116 0.25645 0.26034 0.27135 0.38927 Alpha virt. eigenvalues -- 0.39842 0.43188 0.48315 0.57377 0.62313 Alpha virt. eigenvalues -- 0.79647 0.88308 0.91147 0.92178 0.92849 Alpha virt. eigenvalues -- 0.94881 0.98101 1.03079 1.03152 1.10771 Alpha virt. eigenvalues -- 1.41027 1.96994 Beta occ. eigenvalues -- -18.89171 -9.98995 -3.23965 -1.87995 -1.87642 Beta occ. eigenvalues -- -1.87565 -0.79279 -0.23057 -0.11481 -0.10499 Beta occ. eigenvalues -- -0.05570 0.03344 0.03471 0.03723 0.03751 Beta occ. eigenvalues -- 0.04509 0.16920 Beta virt. eigenvalues -- 0.24261 0.24327 0.25887 0.27421 0.28286 Beta virt. eigenvalues -- 0.39015 0.40563 0.43474 0.48419 0.57493 Beta virt. eigenvalues -- 0.63171 0.79996 0.88412 0.91292 0.92412 Beta virt. eigenvalues -- 0.93044 0.95218 0.98434 1.03155 1.03714 Beta virt. eigenvalues -- 1.10944 1.41371 1.97278 Alpha Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -18.89427 -9.99157 -3.23955 -1.87975 -1.87634 1 1 Ag 1S 0.00007 0.00039 0.99573 0.00108 -0.00078 2 2S 0.00007 0.00077 -0.00888 -0.00045 0.00030 3 3S -0.00004 0.00074 0.00420 0.00065 -0.00025 4 4PX 0.00000 0.00002 0.00006 -0.42851 -0.46579 5 4PY 0.00000 -0.00003 -0.00040 0.67821 0.39789 6 4PZ 0.00000 0.00004 0.00138 -0.59508 0.78896 7 5PX -0.00007 0.00058 -0.00155 -0.00243 -0.00304 8 5PY 0.00006 -0.00101 0.00281 0.00378 0.00267 9 5PZ 0.00011 0.00115 -0.00370 -0.00308 0.00485 10 6PX -0.00008 -0.00001 0.00046 0.00051 0.00060 11 6PY 0.00010 0.00003 -0.00085 -0.00077 -0.00053 12 6PZ -0.00002 -0.00005 0.00117 0.00053 -0.00093 13 7D 0 -0.00002 -0.00003 0.00028 -0.00050 0.00081 14 7D+1 0.00002 -0.00003 0.00056 -0.00051 -0.00034 15 7D-1 -0.00001 0.00006 -0.00099 0.00091 0.00012 16 7D+2 -0.00001 0.00002 -0.00032 0.00021 0.00007 17 7D-2 -0.00001 0.00002 -0.00068 0.00022 0.00011 18 8D 0 0.00011 0.00021 -0.00075 0.00007 0.00009 19 8D+1 -0.00009 0.00030 -0.00095 0.00002 -0.00007 20 8D-1 0.00009 -0.00052 0.00169 -0.00005 0.00007 21 8D+2 0.00004 -0.00015 0.00044 0.00000 0.00003 22 8D-2 0.00009 -0.00024 0.00066 0.00003 0.00007 23 2 C 1S 0.00008 0.99775 -0.00019 0.00066 -0.00013 24 2S -0.00007 0.01339 -0.00173 -0.00069 0.00019 25 3S 0.00229 -0.00479 0.00583 -0.00217 -0.00005 26 4PX 0.00002 0.00221 0.00011 0.00048 -0.00030 27 4PY -0.00002 -0.00260 -0.00008 -0.00110 0.00046 28 4PZ -0.00001 -0.00075 -0.00027 0.00208 -0.00034 29 5PX 0.00087 -0.00011 -0.00131 -0.00039 -0.00007 30 5PY -0.00106 -0.00023 0.00279 0.00033 0.00008 31 5PZ -0.00017 0.00155 -0.00485 0.00071 0.00002 32 3 O 1S 0.99881 -0.00014 0.00001 0.00000 0.00000 33 2S 0.00668 0.00032 0.00024 -0.00052 -0.00006 34 3S -0.00476 -0.00177 -0.00086 0.00160 0.00034 35 4PX -0.00097 0.00028 0.00003 0.00000 -0.00004 36 4PY 0.00118 -0.00036 0.00001 0.00002 0.00005 37 4PZ 0.00017 0.00003 -0.00024 -0.00011 0.00001 38 5PX 0.00102 0.00121 0.00027 -0.00027 -0.00004 39 5PY -0.00123 -0.00138 -0.00077 0.00048 0.00004 40 5PZ -0.00018 -0.00059 0.00184 -0.00061 0.00001 6 7 8 9 10 O O O O O EIGENVALUES -- -1.87561 -0.79772 -0.23598 -0.11930 -0.11673 1 1 Ag 1S 0.00000 -0.00547 0.00482 0.00000 0.00922 2 2S 0.00000 -0.00236 -0.02648 -0.00001 -0.03643 3 3S 0.00000 -0.00719 0.02378 0.00000 -0.00013 4 4PX 0.77277 -0.00194 0.00613 -0.00399 0.00945 5 4PY 0.61599 0.00323 -0.01098 -0.00318 -0.01502 6 4PZ 0.14558 -0.00336 0.01400 -0.00074 0.01345 7 5PX 0.00477 0.00009 -0.00926 -0.00066 -0.00733 8 5PY 0.00380 0.00174 0.01048 -0.00052 0.00944 9 5PZ 0.00090 -0.00789 0.00490 -0.00012 -0.00100 10 6PX -0.00089 0.00159 0.01168 0.01324 -0.00323 11 6PY -0.00071 -0.00146 -0.01704 0.01054 0.00246 12 6PZ -0.00017 -0.00228 0.01012 0.00248 0.00679 13 7D 0 0.00022 -0.00016 -0.01322 0.00631 -0.00720 14 7D+1 0.00067 0.00075 -0.01605 0.02123 -0.03965 15 7D-1 0.00049 -0.00107 0.02887 0.01246 0.06378 16 7D+2 0.00020 -0.00037 0.00766 0.02251 0.02090 17 7D-2 -0.00017 -0.00075 0.01204 -0.00890 0.04225 18 8D 0 0.00004 -0.00135 0.00269 0.00145 0.00684 19 8D+1 0.00011 0.00115 -0.00587 0.00506 -0.00694 20 8D-1 0.00007 -0.00143 0.00763 0.00260 0.00896 21 8D+2 0.00009 -0.00077 0.00266 0.00727 0.00449 22 8D-2 -0.00004 -0.00215 0.00527 -0.00252 0.01217 23 2 C 1S 0.00000 -0.10968 0.15154 0.00000 0.00464 24 2S 0.00000 0.22619 -0.36293 0.00000 -0.00795 25 3S 0.00000 0.09116 -0.23607 0.00000 -0.02648 26 4PX 0.00019 0.14035 -0.06939 0.27925 0.01008 27 4PY 0.00015 -0.17077 0.08029 0.22236 -0.09657 28 4PZ 0.00003 -0.02326 0.02909 0.05234 0.35650 29 5PX 0.00008 -0.02267 0.04642 0.06023 0.00226 30 5PY 0.00006 0.02891 -0.05749 0.04795 -0.02226 31 5PZ 0.00002 -0.00188 -0.00340 0.01129 0.08253 32 3 O 1S 0.00000 -0.21340 -0.12399 0.00000 0.00608 33 2S 0.00000 0.46782 0.27322 0.00000 -0.01284 34 3S 0.00000 0.33433 0.38239 -0.00001 -0.02453 35 4PX 0.00000 -0.13161 0.29787 0.48738 -0.06763 36 4PY 0.00000 0.16027 -0.36753 0.38812 -0.05765 37 4PZ 0.00000 0.02129 -0.02773 0.09135 0.60574 38 5PX -0.00014 0.01087 0.09520 0.21280 -0.02593 39 5PY -0.00011 -0.01424 -0.11813 0.16946 -0.02940 40 5PZ -0.00003 0.00250 -0.00604 0.03988 0.26325 11 12 13 14 15 O O O O O EIGENVALUES -- -0.06012 0.03349 0.03426 0.03716 0.03736 1 1 Ag 1S -0.00472 -0.00318 0.00000 -0.00042 0.00001 2 2S 0.09723 -0.00634 -0.00001 -0.01355 0.00025 3 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0.00049 -0.58889 -1.25346 -0.09250 25 3S 0.24856 -0.00025 1.14541 2.55143 -1.93547 26 4PX 0.11764 0.05877 -0.14987 0.13622 -0.27834 27 4PY -0.18981 0.04701 0.23746 -0.19230 0.33944 28 4PZ 0.17958 0.01087 -0.20971 0.09040 0.04290 29 5PX 0.19782 -0.65287 0.17583 -0.54604 -0.69867 30 5PY -0.18233 -0.51961 -0.27921 1.10522 0.83570 31 5PZ -0.28617 -0.12186 0.24854 -1.78603 0.17728 32 3 O 1S 0.01033 -0.00001 0.00400 -0.00068 0.09091 33 2S -0.10044 0.00008 -0.03670 -0.01449 -2.02339 34 3S -0.10702 0.00010 -0.19668 -0.13013 3.72860 35 4PX 0.26980 -0.56936 -0.08235 0.00997 -0.01595 36 4PY -0.35122 -0.45297 -0.01932 0.06400 0.02496 37 4PZ 0.04865 -0.10653 0.52240 -0.32576 -0.02100 38 5PX -0.41349 0.96446 0.00376 0.05567 -0.62407 39 5PY 0.53037 0.76737 0.17849 -0.30086 0.75401 40 5PZ -0.04022 0.18042 -0.77977 0.98320 0.12622 ALPHA DENSITY MATRIX. 1 2 3 4 5 1 1 Ag 1S 0.99179 2 2S -0.01510 0.23136 3 3S -0.00218 0.25551 0.28907 4 4PX 0.00013 -0.00078 -0.00006 0.99949 5 4PY -0.00026 0.00043 -0.00085 0.00084 0.99947 6 4PZ 0.00039 0.00238 0.00396 0.00085 -0.00090 7 5PX -0.00211 0.01653 0.01744 0.00812 0.00231 8 5PY 0.00379 -0.02997 -0.03190 0.00233 0.00656 9 5PZ -0.00486 0.03921 0.04257 -0.00040 0.00183 10 6PX 0.00141 -0.04390 -0.04912 -0.02885 -0.02115 11 6PY -0.00267 0.08317 0.09323 -0.02141 -0.01991 12 6PZ 0.00387 -0.11939 -0.13441 -0.00571 -0.00222 13 7D 0 0.00009 -0.00521 -0.01521 0.00095 -0.00141 14 7D+1 0.00143 -0.01236 -0.02557 0.00021 0.00070 15 7D-1 -0.00270 0.01942 0.04453 0.00052 0.00050 16 7D+2 -0.00125 0.00486 0.01293 0.00057 0.00028 17 7D-2 -0.00346 0.00623 0.02309 0.00012 -0.00051 18 8D 0 -0.00079 0.00167 -0.00039 0.00020 -0.00042 19 8D+1 -0.00080 0.00091 -0.00239 -0.00030 0.00015 20 8D-1 0.00134 -0.00235 0.00381 0.00009 -0.00024 21 8D+2 0.00023 -0.00082 0.00124 0.00010 -0.00005 22 8D-2 -0.00002 -0.00202 0.00248 0.00013 -0.00014 23 2 C 1S 0.00197 -0.00022 0.01252 0.00224 -0.00446 24 2S -0.00573 0.00738 -0.02051 -0.00511 0.01003 25 3S 0.00357 -0.04347 -0.07872 -0.00560 0.01205 26 4PX 0.00028 -0.00470 0.00124 -0.00667 -0.01222 27 4PY -0.00149 0.02870 0.02065 -0.01044 0.00116 28 4PZ 0.00486 -0.09710 -0.09461 0.00018 -0.00327 29 5PX -0.00150 0.02656 0.03234 -0.00404 -0.00490 30 5PY 0.00286 -0.02920 -0.03642 -0.00441 -0.00168 31 5PZ -0.00411 -0.01768 -0.01792 -0.00114 0.00024 32 3 O 1S 0.00071 0.00221 -0.00296 -0.00033 0.00067 33 2S -0.00111 -0.00380 0.00790 0.00110 -0.00215 34 3S -0.00108 -0.00863 0.00777 0.00074 -0.00179 35 4PX 0.00063 0.00210 0.00785 0.00447 0.00638 36 4PY -0.00158 -0.01994 -0.03364 0.00393 0.00282 37 4PZ 0.00332 0.07364 0.10131 0.00656 -0.00857 38 5PX 0.00019 -0.00178 -0.00073 0.00417 0.00435 39 5PY -0.00099 -0.00855 -0.01308 0.00328 0.00297 40 5PZ 0.00319 0.04592 0.05964 0.00363 -0.00414 6 7 8 9 10 6 4PZ 0.99961 7 5PX -0.00033 0.00489 8 5PY 0.00174 0.00010 0.00710 9 5PZ 0.00426 0.00412 -0.00630 0.01053 10 6PX -0.00681 -0.04421 -0.02857 -0.01304 0.51702 11 6PY -0.00085 -0.02814 -0.03496 0.00366 0.38527 12 6PZ -0.00697 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-0.00112 0.00101 -0.00157 0.00130 -0.00138 33 2S 0.00325 -0.00248 0.00386 -0.00320 0.00220 34 3S 0.00365 -0.00361 0.00493 -0.00170 0.00421 35 4PX -0.00389 0.01123 0.00294 0.01911 -0.11474 36 4PY 0.00455 0.00659 0.01426 -0.02298 -0.10611 37 4PZ 0.01026 0.00349 -0.00336 0.01282 -0.04696 38 5PX -0.00094 0.00803 0.00485 0.00628 -0.09187 39 5PY 0.00160 0.00566 0.00749 -0.00650 -0.07777 40 5PZ 0.00565 0.00281 -0.00214 0.00717 -0.03160 11 12 13 14 15 11 6PY 0.35758 12 6PZ 0.02462 0.09155 13 7D 0 0.00109 -0.02652 0.75087 14 7D+1 -0.01607 -0.01329 -0.00220 0.74323 15 7D-1 -0.02992 0.01674 0.00132 0.00657 0.73753 16 7D+2 -0.02405 -0.00150 -0.00058 -0.00066 -0.00571 17 7D-2 0.00314 0.00277 0.00047 0.00563 -0.00577 18 8D 0 0.00196 -0.00831 0.21345 -0.00108 0.00190 19 8D+1 -0.00019 -0.00501 -0.00186 0.21335 0.00275 20 8D-1 -0.00890 0.00855 0.00301 0.00265 0.20989 21 8D+2 -0.00589 0.00094 0.00006 -0.00045 -0.00336 22 8D-2 -0.00132 0.00236 0.00065 0.00345 -0.00347 23 2 C 1S 0.00756 -0.01304 0.00383 0.00126 -0.00323 24 2S -0.01348 0.02449 -0.00856 -0.00705 0.01354 25 3S -0.04690 0.07255 -0.02922 0.00552 0.00264 26 4PX 0.13882 0.00028 0.00708 0.01417 0.00053 27 4PY 0.08088 0.04335 0.00285 0.01134 0.00092 28 4PZ -0.01663 0.06522 -0.02084 -0.02843 0.05396 29 5PX 0.07590 0.00007 -0.01157 0.02355 0.00617 30 5PY 0.04148 0.02728 0.02617 0.00947 0.00614 31 5PZ 0.00068 0.02043 -0.00438 -0.01790 0.03462 32 3 O 1S 0.00154 0.00077 -0.00378 -0.00009 0.00140 33 2S -0.00191 -0.00354 0.00700 0.00162 -0.00442 34 3S -0.00514 -0.00056 0.03427 -0.00457 -0.00601 35 4PX -0.11684 -0.00150 -0.01270 -0.01333 -0.00517 36 4PY -0.06696 -0.03354 0.00657 -0.01723 0.00002 37 4PZ 0.02351 -0.05734 0.00399 0.02357 -0.04329 38 5PX -0.08299 -0.00952 -0.00830 -0.01132 -0.00775 39 5PY -0.05808 -0.01718 0.00081 -0.01583 0.00104 40 5PZ 0.01051 -0.03577 0.00718 0.01735 -0.03334 16 17 18 19 20 16 7D+2 0.74743 17 7D-2 -0.00079 0.74730 18 8D 0 -0.00019 0.00012 0.06093 19 8D+1 -0.00036 0.00267 -0.00051 0.06141 20 8D-1 -0.00290 -0.00238 0.00101 0.00078 0.06022 21 8D+2 0.21643 -0.00039 -0.00005 -0.00023 -0.00120 22 8D-2 -0.00064 0.21589 0.00013 0.00120 -0.00106 23 2 C 1S -0.00053 -0.00013 0.00147 -0.00011 -0.00040 24 2S 0.00319 0.00410 -0.00304 -0.00027 0.00157 25 3S -0.00258 -0.01035 -0.00707 0.00296 -0.00159 26 4PX 0.00727 -0.00509 -0.00082 0.00373 0.00339 27 4PY 0.00529 -0.00647 0.00419 0.00527 -0.00247 28 4PZ 0.01537 0.01984 -0.00290 -0.00763 0.01415 29 5PX 0.01010 -0.01621 -0.00242 0.00776 0.00118 30 5PY 0.01300 0.00423 0.00646 0.00250 0.00347 31 5PZ 0.01183 0.01405 -0.00012 -0.00462 0.00904 32 3 O 1S -0.00010 -0.00118 -0.00142 -0.00014 0.00076 33 2S -0.00015 0.00226 0.00292 0.00048 -0.00177 34 3S 0.00206 0.01020 0.01152 -0.00165 -0.00198 35 4PX -0.01462 0.00341 -0.00062 -0.00498 -0.00442 36 4PY -0.00801 0.01375 -0.00447 -0.00764 0.00342 37 4PZ -0.01626 -0.02600 0.00763 0.01102 -0.02149 38 5PX -0.01031 0.00291 -0.00169 -0.00411 -0.00347 39 5PY -0.00519 0.00902 -0.00199 -0.00596 0.00138 40 5PZ -0.01078 -0.01376 0.00503 0.00698 -0.01392 21 22 23 24 25 21 8D+2 0.06271 22 8D-2 -0.00019 0.06245 23 2 C 1S 0.00003 0.00027 1.04789 24 2S 0.00017 -0.00016 -0.10208 0.25634 25 3S -0.00119 -0.00317 -0.11607 0.23950 0.31894 26 4PX 0.00336 -0.00187 0.01669 -0.02580 -0.12132 27 4PY 0.00165 -0.00235 -0.01886 0.02889 0.13878 28 4PZ 0.00466 0.00690 -0.00896 0.01495 0.05792 29 5PX 0.00308 -0.00516 0.01160 -0.02618 -0.02518 30 5PY 0.00437 0.00143 -0.01242 0.02758 0.02220 31 5PZ 0.00334 0.00409 -0.00916 0.02252 0.04022 32 3 O 1S 0.00009 -0.00005 0.00400 -0.00214 0.01433 33 2S -0.00020 0.00023 -0.00658 0.00038 -0.03348 34 3S 0.00062 0.00303 0.02084 -0.06611 -0.06518 35 4PX -0.00453 0.00182 0.02870 -0.07420 0.03416 36 4PY -0.00188 0.00391 -0.03632 0.09320 -0.03393 37 4PZ -0.00649 -0.00879 0.00121 -0.00012 -0.03828 38 5PX -0.00327 0.00118 0.00411 -0.01102 0.01767 39 5PY -0.00143 0.00284 -0.00597 0.01563 -0.01571 40 5PZ -0.00402 -0.00465 0.00346 -0.00767 -0.02768 26 27 28 29 30 26 4PX 0.24074 27 4PY -0.04573 0.25446 28 4PZ -0.01254 0.02104 0.17949 29 5PX 0.03818 0.03871 -0.00173 0.02488 30 5PY 0.04182 0.01447 0.00718 0.00630 0.02117 31 5PZ -0.01500 0.02384 0.04741 -0.00012 0.00335 32 3 O 1S -0.02236 0.02693 0.00488 -0.00022 -0.00014 33 2S 0.05308 -0.06371 -0.01248 0.00284 -0.00228 34 3S 0.02258 -0.02635 -0.00855 0.00967 -0.01087 35 4PX -0.01606 0.21598 0.03008 0.02087 -0.01601 36 4PY 0.21548 -0.09945 -0.04075 -0.01669 0.03644 37 4PZ 0.03220 -0.04343 0.17421 0.01515 -0.02518 38 5PX 0.00060 0.06022 0.00786 -0.00122 -0.00832 39 5PY 0.05889 -0.02063 -0.01409 -0.00955 0.00650 40 5PZ 0.01347 -0.02114 0.06794 0.00779 -0.01455 31 32 33 34 35 31 5PZ 0.01631 32 3 O 1S 0.00179 1.05866 33 2S -0.00545 -0.12738 0.29461 34 3S -0.00539 -0.12408 0.26214 0.26113 35 4PX 0.01229 -0.00943 0.01582 0.06964 0.44185 36 4PY -0.02158 0.01154 -0.01957 -0.08379 0.02171 37 4PZ 0.03657 0.00129 -0.00128 -0.01562 -0.00031 38 5PX 0.00260 -0.01298 0.02977 0.03992 0.17878 39 5PY -0.00803 0.01613 -0.03711 -0.04873 0.05074 40 5PZ 0.01289 0.00071 -0.00119 -0.00596 0.00278 36 37 38 39 40 36 4PY 0.43059 37 4PZ 0.00526 0.43841 38 5PX 0.05007 0.00563 0.08205 39 5PY 0.15655 -0.00238 0.03460 0.06700 40 5PZ 0.00121 0.19976 0.00378 -0.00057 0.09255 BETA DENSITY MATRIX. 1 2 3 4 5 1 1 Ag 1S 0.99167 2 2S -0.01245 0.23924 3 3S 0.00098 0.24675 0.26108 4 4PX 0.00012 -0.00090 -0.00015 0.99802 5 4PY -0.00023 0.00061 -0.00065 -0.00034 0.99854 6 4PZ 0.00038 0.00222 0.00360 0.00057 -0.00113 7 5PX -0.00189 0.01577 0.01534 0.00582 0.00057 8 5PY 0.00338 -0.02868 -0.02821 0.00057 0.00502 9 5PZ -0.00431 0.03779 0.03806 -0.00088 0.00161 10 6PX 0.00094 -0.04610 -0.04822 -0.00142 0.00067 11 6PY -0.00180 0.08767 0.09190 0.00040 -0.00246 12 6PZ 0.00265 -0.12672 -0.13344 -0.00053 0.00181 13 7D 0 -0.00023 -0.00672 -0.01522 0.00054 -0.00174 14 7D+1 0.00125 -0.01307 -0.02523 -0.00113 -0.00039 15 7D-1 -0.00223 0.02144 0.04389 -0.00035 -0.00015 16 7D+2 -0.00107 0.00562 0.01263 -0.00055 -0.00059 17 7D-2 -0.00299 0.00820 0.02226 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0.00106 0.00041 0.00081 0.00029 30 5PY 0.00749 0.00533 0.00171 0.00044 -0.00016 31 5PZ -0.00174 0.00663 -0.00006 0.00063 0.00224 32 3 O 1S -0.00005 0.00002 0.00000 0.00000 0.00000 33 2S 0.00038 -0.00052 0.00000 0.00000 0.00000 34 3S 0.00215 -0.00023 -0.00001 0.00000 0.00001 35 4PX -0.00181 -0.00023 0.00000 0.00000 0.00000 36 4PY -0.00004 -0.00075 0.00000 0.00000 0.00000 37 4PZ 0.00110 -0.00115 0.00000 0.00000 0.00000 38 5PX -0.00620 0.00004 0.00000 0.00005 -0.00008 39 5PY -0.00073 -0.00151 0.00000 -0.00015 0.00000 40 5PZ 0.00306 -0.00433 0.00002 -0.00008 -0.00024 16 17 18 19 20 16 7D+2 1.49592 17 7D-2 0.00000 1.49590 18 8D 0 0.00000 0.00000 0.12171 19 8D+1 0.00000 0.00000 0.00000 0.12260 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.12029 21 8D+2 0.18321 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.18274 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 0.00003 0.00000 0.00001 24 2S -0.00001 -0.00002 -0.00040 -0.00001 -0.00034 25 3S 0.00003 0.00022 -0.00135 0.00072 0.00085 26 4PX 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4PX -0.00016 0.09937 0.00184 0.00647 -0.00136 36 4PY 0.09915 0.02106 0.00253 -0.00147 0.00563 37 4PZ 0.00196 0.00271 0.04819 0.00039 0.00064 38 5PX 0.00455 0.03873 0.00072 0.00612 -0.00081 39 5PY 0.03797 -0.00076 0.00095 -0.00137 0.00772 40 5PZ 0.00113 0.00158 0.04836 0.00055 0.00093 31 32 33 34 35 31 5PZ 0.03403 32 3 O 1S -0.00003 2.11713 33 2S 0.00046 -0.06935 0.58667 34 3S 0.00069 -0.04536 0.41326 0.51998 35 4PX 0.00034 0.00000 0.00000 0.00000 0.84176 36 4PY 0.00056 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.01234 0.00000 0.00000 0.00000 0.00000 38 5PX 0.00025 0.00000 0.00000 0.00000 0.16876 39 5PY 0.00047 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.01466 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.83429 37 4PZ 0.00000 0.87499 38 5PX 0.00000 0.00000 0.14767 39 5PY 0.15092 0.00000 0.00000 0.12394 40 5PZ 0.00000 0.20270 0.00000 0.00000 0.18655 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 Ag 1S 1.99143 0.99571 0.99572 -0.00001 2 2S 0.82628 0.41017 0.41611 -0.00594 3 3S 0.84206 0.43413 0.40794 0.02619 4 4PX 1.99786 0.99897 0.99889 0.00007 5 4PY 1.99790 0.99897 0.99893 0.00004 6 4PZ 1.99804 0.99902 0.99902 0.00000 7 5PX -0.02140 -0.02389 0.00249 -0.02638 8 5PY -0.00642 -0.01199 0.00557 -0.01755 9 5PZ 0.02284 0.00996 0.01288 -0.00292 10 6PX 0.52614 0.51334 0.01280 0.50053 11 6PY 0.40547 0.36074 0.04472 0.31602 12 6PZ 0.22084 0.11628 0.10455 0.01173 13 7D 0 1.68450 0.84203 0.84247 -0.00043 14 7D+1 1.67037 0.83491 0.83546 -0.00055 15 7D-1 1.65743 0.82831 0.82912 -0.00081 16 7D+2 1.68032 0.83972 0.84059 -0.00087 17 7D-2 1.68001 0.83949 0.84052 -0.00104 18 8D 0 0.30512 0.15265 0.15247 0.00018 19 8D+1 0.30836 0.15434 0.15401 0.00033 20 8D-1 0.30407 0.15202 0.15205 -0.00003 21 8D+2 0.31069 0.15565 0.15504 0.00061 22 8D-2 0.30993 0.15525 0.15468 0.00056 23 2 C 1S 1.99847 0.99923 0.99924 -0.00001 24 2S 0.89141 0.44668 0.44473 0.00195 25 3S 0.85894 0.43162 0.42731 0.00431 26 4PX 0.66080 0.35482 0.30598 0.04883 27 4PY 0.72319 0.37677 0.34642 0.03035 28 4PZ 0.56094 0.28015 0.28079 -0.00065 29 5PX 0.10300 0.06923 0.03377 0.03547 30 5PY 0.05980 0.04067 0.01913 0.02155 31 5PZ 0.15011 0.07311 0.07699 -0.00388 32 3 O 1S 1.99921 0.99960 0.99961 -0.00001 33 2S 0.97207 0.48737 0.48470 0.00266 34 3S 0.82484 0.41198 0.41285 -0.00087 35 4PX 1.12757 0.58493 0.54264 0.04229 36 4PY 1.13190 0.57945 0.55245 0.02699 37 4PZ 1.13819 0.56987 0.56832 0.00155 38 5PX 0.34849 0.17191 0.17657 -0.00466 39 5PY 0.30469 0.15037 0.15432 -0.00395 40 5PZ 0.43456 0.21645 0.21812 -0.00167 Condensed to atoms (all electrons): 1 2 3 1 Ag 20.595660 0.176102 -0.059927 2 C 0.176102 5.363936 0.466611 3 O -0.059927 0.466611 7.874832 Mulliken atomic charges: 1 1 Ag -1.711835 2 C -0.006649 3 O -0.281516 Sum of Mulliken charges= -2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -1.711835 2 C -0.006649 3 O -0.281516 Sum of Mulliken charges= -2.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Ag 0.779740 0.043470 -0.023465 2 C 0.043470 0.149632 -0.055170 3 O -0.023465 -0.055170 0.140957 Mulliken atomic spin densities: 1 1 Ag 0.799745 2 C 0.137932 3 O 0.062322 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 881.9045 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= 20.7611 Y= -11.0081 Z= 10.3478 Tot= 25.6764 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.1382 YY= -83.4763 ZZ= -75.9357 XY= 19.9607 XZ= -30.3225 YZ= 19.7309 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.9548 YY= 7.7071 ZZ= 15.2477 XY= 19.9607 XZ= -30.3225 YZ= 19.7309 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 533.7363 YYY= -222.1306 ZZZ= 174.7272 XYY= 153.2681 XXY= -98.3584 XXZ= 142.9376 XZZ= 171.8946 YZZ= -85.7154 YYZ= 84.8821 XYZ= -39.5199 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2565.2766 YYYY= -1052.6895 ZZZZ= -796.4758 XXXY= 459.9185 XXXZ= -701.4349 YYYX= 424.0110 YYYZ= 340.1003 ZZZX= -485.3164 ZZZY= 306.9398 XXYY= -532.6037 XXZZ= -616.1948 YYZZ= -335.4147 XXYZ= 183.8675 YYXZ= -200.2469 ZZXY= 183.4075 N-N= 6.945895526796D+01 E-N=-7.298944451034D+02 KE= 1.665932731118D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.89427 29.12389 2 O -9.99157 15.97323 3 O -3.23955 1.75333 4 O -1.87975 2.78020 5 O -1.87634 2.78031 6 O -1.87561 2.78048 7 O -0.79772 2.78457 8 O -0.23598 2.46444 9 O -0.11930 1.95984 10 O -0.11673 1.92118 11 O -0.06012 1.68585 12 O 0.03349 3.33606 13 O 0.03426 3.32318 14 O 0.03716 3.34466 15 O 0.03736 3.34902 16 O 0.04436 3.17219 17 O 0.16550 0.55728 18 O 0.20193 0.44124 19 V 0.24116 0.16203 20 V 0.25645 0.77363 21 V 0.26034 1.39534 22 V 0.27135 0.91704 23 V 0.38927 0.44287 24 V 0.39842 0.49787 25 V 0.43188 0.54367 26 V 0.48315 1.12283 27 V 0.57377 1.39022 28 V 0.62313 1.40756 29 V 0.79647 1.88267 30 V 0.88308 1.87667 31 V 0.91147 2.70422 32 V 0.92178 2.09395 33 V 0.92849 2.34818 34 V 0.94881 2.26193 35 V 0.98101 3.17295 36 V 1.03079 2.32771 37 V 1.03152 2.48182 38 V 1.10771 2.44860 39 V 1.41027 1.81345 40 V 1.96994 4.11838 Orbital energies and kinetic energies (beta): 1 2 1 O -18.89171 29.12596 2 O -9.98995 15.97465 3 O -3.23965 1.75334 4 O -1.87995 2.78025 5 O -1.87642 2.78033 6 O -1.87565 2.78052 7 O -0.79279 2.77562 8 O -0.23057 2.46466 9 O -0.11481 1.91605 10 O -0.10499 1.92439 11 O -0.05570 1.69014 12 O 0.03344 3.33691 13 O 0.03471 3.33356 14 O 0.03723 3.34514 15 O 0.03751 3.35219 16 O 0.04509 3.16491 17 O 0.16920 0.56372 18 V 0.24261 0.29189 19 V 0.24327 0.15982 20 V 0.25887 0.79252 21 V 0.27421 0.88975 22 V 0.28286 1.51117 23 V 0.39015 0.44183 24 V 0.40563 0.50274 25 V 0.43474 0.54793 26 V 0.48419 1.12159 27 V 0.57493 1.39023 28 V 0.63171 1.42408 29 V 0.79996 1.89122 30 V 0.88412 1.86983 31 V 0.91292 2.72197 32 V 0.92412 2.08628 33 V 0.93044 2.31170 34 V 0.95218 2.26326 35 V 0.98434 3.19449 36 V 1.03155 2.33479 37 V 1.03714 2.52214 38 V 1.10944 2.44758 39 V 1.41371 1.81152 40 V 1.97278 4.12388 Total kinetic energy from orbitals= 1.665932731118D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00000 0.00052 0.00019 0.00017 2 C(13) 0.01089 12.24437 4.36910 4.08428 3 O(17) 0.02468 -14.96374 -5.33944 -4.99137 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002388 0.000227 -0.002615 2 Atom 0.062168 0.014151 -0.076319 3 Atom 0.167015 0.032906 -0.199922 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.004372 0.000658 0.001195 2 Atom 0.104159 0.025494 0.021179 3 Atom 0.289857 0.067865 0.058349 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0036 0.077 0.028 0.026 -0.4475 0.6940 -0.5641 1 Ag(107 Bbb -0.0024 0.053 0.019 0.018 -0.4482 0.3717 0.8130 Bcc 0.0060 -0.130 -0.046 -0.043 0.7738 0.6166 0.1447 Baa -0.0812 -10.898 -3.889 -3.635 -0.0787 -0.1334 0.9879 2 C(13) Bbb -0.0687 -9.218 -3.289 -3.075 -0.6283 0.7760 0.0547 Bcc 0.1499 20.116 7.178 6.710 0.7739 0.6164 0.1449 Baa -0.2137 15.466 5.519 5.159 0.0171 -0.2491 0.9683 3 O(17) Bbb -0.1968 14.243 5.082 4.751 -0.6330 0.7470 0.2033 Bcc 0.4106 -29.709 -10.601 -9.910 0.7740 0.6164 0.1450 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:22:29 2008, MaxMem= 1468006400 cpu: 2.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l607.exe) ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /BNDIDX / : Print bond indices based on the NAO density matrix Analyzing the SCF density Job title: Ag1CONBOm2 Storage needed: 5014 in NPA, 6551 in NBO (1468006337 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 Ag 1 S Cor( 4S) 1.99939 2 Ag 1 S Val( 5S) 1.58228 3 Ag 1 S Ryd( 6S) 0.00096 4 Ag 1 px Cor( 4p) 1.99978 5 Ag 1 px Val( 5p) 0.47898 6 Ag 1 px Ryd( 6p) 0.00071 7 Ag 1 py Cor( 4p) 1.99950 8 Ag 1 py Val( 5p) 0.36806 9 Ag 1 py Ryd( 6p) 0.00175 10 Ag 1 pz Cor( 4p) 1.99931 11 Ag 1 pz Val( 5p) 0.18756 12 Ag 1 pz Ryd( 6p) 0.00283 13 Ag 1 dxy Val( 4d) 1.99166 14 Ag 1 dxy Ryd( 5d) 0.00009 15 Ag 1 dxz Val( 4d) 1.98241 16 Ag 1 dxz Ryd( 5d) 0.00010 17 Ag 1 dyz Val( 4d) 1.96766 18 Ag 1 dyz Ryd( 5d) 0.00034 19 Ag 1 dx2y2 Val( 4d) 1.99251 20 Ag 1 dx2y2 Ryd( 5d) 0.00003 21 Ag 1 dz2 Val( 4d) 1.99325 22 Ag 1 dz2 Ryd( 5d) 0.00024 23 C 2 S Cor( 1S) 1.99987 24 C 2 S Val( 2S) 1.62972 25 C 2 S Ryd( 3S) 0.01856 26 C 2 px Val( 2p) 0.72107 27 C 2 px Ryd( 3p) 0.00937 28 C 2 py Val( 2p) 0.73680 29 C 2 py Ryd( 3p) 0.01248 30 C 2 pz Val( 2p) 0.69517 31 C 2 pz Ryd( 3p) 0.00632 32 O 3 S Cor( 1S) 1.99987 33 O 3 S Val( 2S) 1.75413 34 O 3 S Ryd( 3S) 0.00209 35 O 3 px Val( 2p) 1.61416 36 O 3 px Ryd( 3p) 0.00126 37 O 3 py Val( 2p) 1.62381 38 O 3 py Ryd( 3p) 0.00150 39 O 3 pz Val( 2p) 1.62274 40 O 3 pz Ryd( 3p) 0.00168 [ 28 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Ag 1 -1.54939 35.99799 12.54436 0.00704 48.54939 C 2 0.17065 1.99987 3.78276 0.04673 5.82935 O 3 -0.62126 1.99987 6.61484 0.00654 8.62126 ======================================================================= * Total * -2.00000 39.99773 22.94196 0.06031 63.00000 Natural Population -------------------------------------------------------- Effective Core 28.00000 Core 11.99773 ( 99.9810% of 12) Valence 22.94196 ( 99.7477% of 23) Natural Minimal Basis 62.93969 ( 99.9043% of 63) Natural Rydberg Basis 0.06031 ( 0.0957% of 63) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Ag 1 [core]5S( 1.58)4d( 9.93)5p( 1.03)6p( 0.01) C 2 [core]2S( 1.63)2p( 2.15)3S( 0.02)3p( 0.03) O 3 [core]2S( 1.75)2p( 4.86) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.7575 0.1889 2. C 0.7575 0.0000 1.8834 3. O 0.1889 1.8834 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Ag 0.9464 2. C 2.6410 3. O 2.0723 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.5130 -0.0298 2. C 0.5130 0.0000 1.2064 3. O -0.0298 1.2064 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Ag 0.4832 2. C 1.7194 3. O 1.1766 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 1.5830 -0.5423 2. C 1.5830 0.0000 2.2191 3. O -0.5423 2.2191 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Ag 1.0406 2. C 3.8021 3. O 1.6768 *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Ag 1 S Cor( 4S) 0.99969 -3.22675 2 Ag 1 S Val( 5S) 0.79846 0.16426 3 Ag 1 S Ryd( 6S) 0.00049 0.90573 4 Ag 1 px Cor( 4p) 0.99990 -1.87616 5 Ag 1 px Val( 5p) 0.46803 0.23121 6 Ag 1 px Ryd( 6p) 0.00043 0.40782 7 Ag 1 py Cor( 4p) 0.99975 -1.87674 8 Ag 1 py Val( 5p) 0.32832 0.24104 9 Ag 1 py Ryd( 6p) 0.00093 0.43038 10 Ag 1 pz Cor( 4p) 0.99966 -1.87605 11 Ag 1 pz Val( 5p) 0.09913 0.25388 12 Ag 1 pz Ryd( 6p) 0.00140 0.46413 13 Ag 1 dxy Val( 4d) 0.99568 0.03612 14 Ag 1 dxy Ryd( 5d) 0.00003 0.96724 15 Ag 1 dxz Val( 4d) 0.99110 0.03705 16 Ag 1 dxz Ryd( 5d) 0.00007 1.00161 17 Ag 1 dyz Val( 4d) 0.98359 0.03722 18 Ag 1 dyz Ryd( 5d) 0.00018 1.07780 19 Ag 1 dx2y2 Val( 4d) 0.99616 0.03605 20 Ag 1 dx2y2 Ryd( 5d) 0.00002 0.95093 21 Ag 1 dz2 Val( 4d) 0.99656 0.03624 22 Ag 1 dz2 Ryd( 5d) 0.00011 1.02755 23 C 2 S Cor( 1S) 0.99993 -9.88991 24 C 2 S Val( 2S) 0.81625 -0.13532 25 C 2 S Ryd( 3S) 0.00929 0.98509 26 C 2 px Val( 2p) 0.41059 0.23244 27 C 2 px Ryd( 3p) 0.00544 0.63810 28 C 2 py Val( 2p) 0.39975 0.26094 29 C 2 py Ryd( 3p) 0.00668 0.65995 30 C 2 pz Val( 2p) 0.34665 0.18127 31 C 2 pz Ryd( 3p) 0.00286 0.63023 32 O 3 S Cor( 1S) 0.99993 -18.66684 33 O 3 S Val( 2S) 0.87784 -0.68122 34 O 3 S Ryd( 3S) 0.00106 1.89721 35 O 3 px Val( 2p) 0.82621 -0.05296 36 O 3 px Ryd( 3p) 0.00084 0.95555 37 O 3 py Val( 2p) 0.82392 -0.06541 38 O 3 py Ryd( 3p) 0.00088 0.94128 39 O 3 pz Val( 2p) 0.81139 -0.01973 40 O 3 pz Ryd( 3p) 0.00079 0.99613 [ 14 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Ag 1 -1.15970 17.99900 6.65703 0.00367 24.65970 C 2 0.00256 0.99993 1.97324 0.02427 2.99744 O 3 -0.34286 0.99993 3.33936 0.00357 4.34286 ======================================================================= * Total * -1.50000 19.99887 11.96963 0.03150 32.00000 Natural Population -------------------------------------------------------- Effective Core 14.00000 Core 5.99887 ( 99.9812% of 6) Valence 11.96963 ( 99.7469% of 12) Natural Minimal Basis 31.96850 ( 99.9016% of 32) Natural Rydberg Basis 0.03150 ( 0.0984% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Ag 1 [core]5S( 0.80)4d( 4.96)5p( 0.90) C 2 [core]2S( 0.82)2p( 1.16)3S( 0.01)3p( 0.01) O 3 [core]2S( 0.88)2p( 2.46) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.2882 0.0779 2. C 0.2882 0.0000 0.4360 3. O 0.0779 0.4360 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Ag 0.3661 2. C 0.7243 3. O 0.5139 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.3007 -0.0239 2. C 0.3007 0.0000 0.5791 3. O -0.0239 0.5791 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Ag 0.2768 2. C 0.8798 3. O 0.5552 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 1.2528 -0.5384 2. C 1.2528 0.0000 0.9501 3. O -0.5384 0.9501 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Ag 0.7144 2. C 2.2028 3. O 0.4117 NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 31.53997 0.46003 6 3 0 9 2 1 0.29 2(2) 0.90 31.57366 0.42634 6 4 0 8 1 2 0.08 3(3) 0.90 31.04344 0.95656 6 5 0 7 4 2 0.29 4(4) 0.90 31.57366 0.42634 6 4 0 8 1 2 0.08 5(1) 0.80 31.42344 0.57656 6 2 0 10 0 2 0.08 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 14.00000 Core 5.99875 ( 99.979% of 6) Valence Lewis 11.42469 ( 95.206% of 12) ================== ============================ Total Lewis 31.42344 ( 98.198% of 32) ----------------------------------------------------- Valence non-Lewis 0.56157 ( 1.755% of 32) Rydberg non-Lewis 0.01499 ( 0.047% of 32) ================== ============================ Total non-Lewis 0.57656 ( 1.802% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99924) BD ( 1)Ag 1 - C 2 ( 70.75%) 0.8411*Ag 1 s( 0.00%)p 1.00( 96.74%)d 0.03( 3.26%) 0.0000 -0.0002 0.0000 0.0000 0.7610 -0.0129 0.0000 0.6063 -0.0103 0.0000 0.1425 -0.0024 -0.0444 -0.0015 0.1167 0.0043 0.0725 0.0029 0.1022 0.0029 0.0353 0.0013 ( 29.25%) 0.5408* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0000 0.7712 0.0663 0.6141 0.0528 0.1445 0.0124 2. (0.99821) BD ( 1) C 2 - O 3 ( 28.25%) 0.5315* C 2 s( 22.46%)p 3.45( 77.54%) 0.0001 0.4469 0.1578 0.5525 -0.0725 -0.6594 0.0923 -0.1463 -0.0054 ( 71.75%) 0.8470* O 3 s( 40.40%)p 1.48( 59.60%) 0.0000 0.6348 0.0312 -0.4836 0.0201 0.6002 -0.0245 0.0300 -0.0034 3. (0.99968) CR ( 1)Ag 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 0.0018 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0005 0.0000 -0.0002 0.0000 0.0003 0.0000 -0.0006 0.0000 -0.0001 0.0000 0.0003 0.0000 4. (0.99988) CR ( 2)Ag 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0018 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0005 0.0000 -0.0003 0.0000 0.0004 0.0000 -0.0006 0.0000 -0.0002 0.0000 0.0001 0.0000 5. (0.99971) CR ( 3)Ag 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0030 0.0000 0.0000 -0.0003 0.0000 -1.0000 0.0005 0.0000 0.0000 -0.0008 0.0000 -0.0005 0.0000 0.0006 0.0000 -0.0010 0.0000 -0.0003 0.0000 0.0002 0.0000 6. (0.99961) CR ( 4)Ag 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0032 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0006 0.0000 1.0000 -0.0009 0.0000 -0.0005 0.0000 0.0006 0.0000 -0.0010 0.0000 -0.0003 0.0000 0.0003 0.0000 7. (0.99993) CR ( 1) C 2 s(100.00%) 1.0000 0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 8. (0.99993) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 9. (1.00000) LP ( 1)Ag 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0004 0.0003 0.0000 -0.0004 -0.0002 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 -0.2200 -0.0005 -0.4549 -0.0002 -0.4093 -0.0003 0.7528 0.0014 -0.1023 -0.0001 10. (1.00000) LP ( 2)Ag 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0025 0.0016 0.0000 -0.0008 -0.0003 0.0000 0.0011 0.0004 0.0000 -0.0002 0.0000 -0.7789 -0.0013 -0.3741 -0.0005 0.3129 0.0005 -0.2413 -0.0004 0.3116 -0.0002 11. (0.99996) LP ( 3)Ag 1 s( 14.26%)p 0.02( 0.31%)d 5.99( 85.43%) 0.0000 0.3774 -0.0119 0.0000 -0.0145 0.0053 0.0000 0.0282 -0.0099 0.0000 -0.0426 0.0141 0.2731 -0.0025 -0.3830 0.0020 0.6963 -0.0041 0.1805 -0.0012 -0.3399 0.0023 12. (0.99984) LP ( 4)Ag 1 s( 0.00%)p 1.00( 3.26%)d29.70( 96.74%) 0.0000 0.0001 0.0000 0.0000 0.1395 -0.0062 0.0000 0.1112 -0.0049 0.0000 0.0261 -0.0012 0.2420 -0.0002 -0.6373 0.0009 -0.3957 0.0007 -0.5557 0.0001 -0.1932 0.0003 13. (0.99847) LP ( 5)Ag 1 s( 0.57%)p 0.32( 0.18%)d99.99( 99.25%) -0.0002 0.0754 -0.0013 0.0000 -0.0081 -0.0024 0.0000 0.0189 0.0034 -0.0002 -0.0368 -0.0017 0.4329 0.0000 -0.2324 0.0001 0.0437 0.0002 0.1262 0.0000 0.8563 -0.0007 14. (0.85050) LP ( 6)Ag 1 s( 75.92%)p 0.12( 9.27%)d 0.19( 14.80%) -0.0020 0.8713 -0.0003 -0.0020 -0.0803 0.0063 0.0034 0.1591 -0.0088 -0.0036 -0.2465 0.0039 -0.1486 -0.0047 0.1787 0.0057 -0.2883 -0.0098 -0.0847 -0.0028 0.0593 0.0034 15. (0.05408) LP*( 7)Ag 1 s( 8.89%)p10.18( 90.53%)d 0.06( 0.57%) 0.0000 0.2943 0.0484 0.0000 0.2827 0.0581 0.0000 -0.5236 -0.1062 0.0000 0.7187 0.1414 -0.0141 -0.0022 0.0252 0.0086 -0.0515 -0.0178 -0.0116 -0.0034 0.0384 0.0151 16. (0.00088) LP*( 8)Ag 1 s( 10.65%)p 8.24( 87.74%)d 0.15( 1.61%) 0.0000 0.0218 0.3256 0.0000 -0.5181 -0.0752 0.0000 0.5157 0.0972 0.0000 0.5725 -0.0118 0.0035 -0.0340 -0.0003 0.0435 -0.0005 -0.0167 0.0008 -0.0138 0.0042 -0.1122 17. (0.95373) LP ( 1) C 2 s( 79.15%)p 0.26( 20.85%) -0.0001 0.8893 -0.0235 -0.2868 -0.0084 0.3291 0.0064 0.1325 0.0175 18. (0.33568) LP*( 2) C 2 s( 0.29%)p99.99( 99.71%) 0.0000 0.0526 -0.0108 -0.0099 0.0028 0.2403 0.0054 -0.9684 -0.0380 19. (0.98769) LP ( 1) O 3 s( 59.51%)p 0.68( 40.49%) -0.0003 0.7712 -0.0183 0.4021 0.0060 -0.4876 -0.0076 -0.0734 0.0002 20. (0.82684) LP ( 2) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 0.0050 0.6163 0.0040 0.1453 0.0009 21. (0.81022) LP ( 3) O 3 s( 0.14%)p99.99( 99.86%) -0.0001 0.0380 0.0012 -0.0693 0.0015 -0.1455 -0.0032 0.9862 0.0057 22. (0.00039) RY*( 1)Ag 1 s( 29.31%)p 1.17( 34.17%)d 1.25( 36.52%) 0.0000 0.0338 0.5403 0.0000 0.1608 -0.0192 0.0000 -0.1783 0.1424 0.0000 -0.1001 -0.5034 0.0025 -0.0299 -0.0026 -0.1682 0.0063 0.3856 0.0016 0.0542 -0.0055 -0.4293 23. (0.00005) RY*( 2)Ag 1 s( 22.98%)p 3.34( 76.77%)d 0.01( 0.25%) 24. (0.00000) RY*( 3)Ag 1 s( 0.13%)p99.99( 99.69%)d 1.35( 0.18%) 25. (0.00000) RY*( 4)Ag 1 s( 17.28%)p 4.79( 82.72%)d 0.00( 0.01%) 26. (0.00000) RY*( 5)Ag 1 s( 0.02%)p23.84( 0.37%)d99.99( 99.62%) 27. (0.00000) RY*( 6)Ag 1 s( 0.61%)p 2.72( 1.65%)d99.99( 97.74%) 28. (0.00000) RY*( 7)Ag 1 s( 8.81%)p 1.06( 9.35%)d 9.29( 81.84%) 29. (0.00000) RY*( 8)Ag 1 s( 0.09%)p 1.51( 0.14%)d99.99( 99.77%) 30. (0.00000) RY*( 9)Ag 1 s( 10.48%)p 0.68( 7.12%)d 7.87( 82.40%) 31. (0.00723) RY*( 1) C 2 s( 25.60%)p 2.91( 74.40%) 0.0000 -0.0800 0.4996 -0.1030 -0.5325 0.1242 0.6567 0.0221 0.0506 32. (0.00357) RY*( 2) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0663 -0.7711 0.0528 -0.6142 0.0124 -0.1443 33. (0.00206) RY*( 3) C 2 s( 1.36%)p72.80( 98.64%) 0.0000 0.0060 0.1163 -0.0183 0.1207 0.0131 0.0791 0.0418 -0.9815 34. (0.00002) RY*( 4) C 2 s( 71.14%)p 0.41( 28.86%) 35. (0.00076) RY*( 1) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0003 0.0014 0.0051 -0.7689 0.0041 -0.6393 0.0001 0.0000 36. (0.00077) RY*( 2) O 3 s( 0.01%)p 1.00( 99.99%) 0.0000 -0.0022 0.0095 -0.0002 0.0909 0.0002 -0.1093 -0.0061 0.9898 37. (0.00009) RY*( 3) O 3 s( 0.82%)p99.99( 99.18%) 38. (0.00003) RY*( 4) O 3 s( 99.12%)p 0.01( 0.88%) 39. (0.16977) BD*( 1)Ag 1 - C 2 ( 29.25%) 0.5408*Ag 1 s( 0.00%)p 1.00( 96.74%)d 0.03( 3.26%) 0.0000 0.0002 0.0000 0.0000 -0.7610 0.0129 0.0000 -0.6063 0.0103 0.0000 -0.1425 0.0024 0.0444 0.0015 -0.1167 -0.0043 -0.0725 -0.0029 -0.1022 -0.0029 -0.0353 -0.0013 ( 70.75%) -0.8411* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0000 -0.7712 -0.0663 -0.6141 -0.0528 -0.1445 -0.0124 40. (0.00116) BD*( 1) C 2 - O 3 ( 71.75%) 0.8470* C 2 s( 22.46%)p 3.45( 77.54%) 0.0001 0.4469 0.1578 0.5525 -0.0725 -0.6594 0.0923 -0.1463 -0.0054 ( 28.25%) -0.5315* O 3 s( 40.40%)p 1.48( 59.60%) 0.0000 0.6348 0.0312 -0.4836 0.0201 0.6002 -0.0245 0.0300 -0.0034 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Ag 1 - C 2 40.5 298.7 98.3 218.5 90.0 81.7 38.5 90.0 2. BD ( 1) C 2 - O 3 95.6 309.4 101.5 310.2 6.0 87.9 128.8 3.6 18. LP*( 2) C 2 -- -- 166.3 91.6 -- -- -- -- 19. LP ( 1) O 3 -- -- 96.5 309.5 -- -- -- -- 20. LP ( 2) O 3 -- -- 81.6 38.5 -- -- -- -- 21. LP ( 3) O 3 -- -- 9.4 245.5 -- -- -- -- 39. BD*( 1)Ag 1 - C 2 40.5 298.7 98.3 218.5 90.0 81.7 38.5 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Ag 1 - C 2 / 35. RY*( 1) O 3 0.38 0.81 0.022 1. BD ( 1)Ag 1 - C 2 / 39. BD*( 1)Ag 1 - C 2 15.01 0.04 0.033 2. BD ( 1) C 2 - O 3 / 15. LP*( 7)Ag 1 0.38 1.07 0.026 2. BD ( 1) C 2 - O 3 / 31. RY*( 1) C 2 0.66 1.43 0.039 3. CR ( 1)Ag 1 / 15. LP*( 7)Ag 1 0.33 3.51 0.044 3. CR ( 1)Ag 1 / 18. LP*( 2) C 2 1.28 3.40 0.102 5. CR ( 3)Ag 1 / 18. LP*( 2) C 2 0.27 2.05 0.036 6. CR ( 4)Ag 1 / 18. LP*( 2) C 2 0.30 2.05 0.038 7. CR ( 1) C 2 / 15. LP*( 7)Ag 1 1.12 10.17 0.138 7. CR ( 1) C 2 / 37. RY*( 3) O 3 0.29 10.80 0.071 8. CR ( 1) O 3 / 31. RY*( 1) C 2 2.41 19.31 0.273 11. LP ( 3)Ag 1 / 18. LP*( 2) C 2 0.97 0.13 0.017 13. LP ( 5)Ag 1 / 40. BD*( 1) C 2 - O 3 0.35 0.79 0.021 14. LP ( 6)Ag 1 / 15. LP*( 7)Ag 1 0.29 0.13 0.008 14. LP ( 6)Ag 1 / 18. LP*( 2) C 2 72.12 0.03 0.063 14. LP ( 6)Ag 1 / 23. RY*( 2)Ag 1 0.28 0.53 0.017 15. LP*( 7)Ag 1 / 23. RY*( 2)Ag 1 0.36 0.40 0.065 17. LP ( 1) C 2 / 15. LP*( 7)Ag 1 11.73 0.42 0.089 17. LP ( 1) C 2 / 18. LP*( 2) C 2 0.50 0.32 0.019 18. LP*( 2) C 2 / 15. LP*( 7)Ag 1 1.92 0.10 0.029 18. LP*( 2) C 2 / 33. RY*( 3) C 2 1.10 0.45 0.048 18. LP*( 2) C 2 / 36. RY*( 2) O 3 1.09 0.82 0.065 18. LP*( 2) C 2 / 40. BD*( 1) C 2 - O 3 0.26 0.65 0.029 19. LP ( 1) O 3 / 15. LP*( 7)Ag 1 1.32 0.72 0.040 19. LP ( 1) O 3 / 31. RY*( 1) C 2 5.81 1.08 0.100 20. LP ( 2) O 3 / 32. RY*( 2) C 2 2.64 0.65 0.057 20. LP ( 2) O 3 / 35. RY*( 1) O 3 0.31 1.01 0.025 20. LP ( 2) O 3 / 39. BD*( 1)Ag 1 - C 2 51.22 0.24 0.139 21. LP ( 3) O 3 / 18. LP*( 2) C 2 74.88 0.20 0.165 21. LP ( 3) O 3 / 33. RY*( 3) C 2 1.77 0.64 0.047 21. LP ( 3) O 3 / 36. RY*( 2) O 3 0.42 1.02 0.029 39. BD*( 1)Ag 1 - C 2 / 35. RY*( 1) O 3 0.43 0.78 0.056 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (COAg) 1. BD ( 1)Ag 1 - C 2 0.99924 0.17129 39(g),35(v) 2. BD ( 1) C 2 - O 3 0.99821 -0.78646 31(g),15(v) 3. CR ( 1)Ag 1 0.99968 -3.22733 18(v),15(g) 4. CR ( 2)Ag 1 0.99988 -1.87615 5. CR ( 3)Ag 1 0.99971 -1.87669 18(v) 6. CR ( 4)Ag 1 0.99961 -1.87598 18(v) 7. CR ( 1) C 2 0.99993 -9.89005 15(v),37(v) 8. CR ( 1) O 3 0.99993 -18.66776 31(v) 9. LP ( 1)Ag 1 1.00000 0.03712 10. LP ( 2)Ag 1 1.00000 0.03712 11. LP ( 3)Ag 1 0.99996 0.04975 18(v) 12. LP ( 4)Ag 1 0.99984 0.04113 13. LP ( 5)Ag 1 0.99847 0.03581 40(v) 14. LP ( 6)Ag 1 0.85050 0.14706 18(v),23(g),15(g) 15. LP*( 7)Ag 1 0.05408 0.27864 16. LP*( 8)Ag 1 0.00088 0.32567 17. LP ( 1) C 2 0.95373 -0.14155 15(v),18(g) 18. LP*( 2) C 2 0.33568 0.17507 15(v),33(g),36(v),40(g) 19. LP ( 1) O 3 0.98769 -0.43708 31(v),15(r) 20. LP ( 2) O 3 0.82684 -0.02782 39(v),32(v),35(g) 21. LP ( 3) O 3 0.81022 -0.02052 18(v),33(v),36(g) 22. RY*( 1)Ag 1 0.00039 0.65741 23. RY*( 2)Ag 1 0.00005 0.67367 24. RY*( 3)Ag 1 0.00000 0.39999 25. RY*( 4)Ag 1 0.00000 0.50760 26. RY*( 5)Ag 1 0.00000 0.96545 27. RY*( 6)Ag 1 0.00000 0.98608 28. RY*( 7)Ag 1 0.00000 1.03783 29. RY*( 8)Ag 1 0.00000 0.94913 30. RY*( 9)Ag 1 0.00000 0.96470 31. RY*( 1) C 2 0.00723 0.64579 32. RY*( 2) C 2 0.00357 0.61803 33. RY*( 3) C 2 0.00206 0.62443 34. RY*( 4) C 2 0.00002 0.99247 35. RY*( 1) O 3 0.00076 0.98530 36. RY*( 2) O 3 0.00077 0.99683 37. RY*( 3) O 3 0.00009 0.90843 38. RY*( 4) O 3 0.00003 1.89562 39. BD*( 1)Ag 1 - C 2 0.16977 0.20936 35(v) 40. BD*( 1) C 2 - O 3 0.00116 0.82796 ------------------------------- Total Lewis 31.42344 ( 98.1983%) Valence non-Lewis 0.56157 ( 1.7549%) Rydberg non-Lewis 0.01499 ( 0.0468%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 -1.50000 Sorting of NBOs: 8 7 3 5 4 6 2 19 17 20 Sorting of NBOs: 21 13 10 9 12 11 14 1 18 39 Sorting of NBOs: 15 16 24 25 32 33 31 22 23 40 Sorting of NBOs: 37 29 30 26 35 27 34 36 28 38 Reordering of NBOs for storage: 8 7 3 5 4 6 2 19 17 20 Reordering of NBOs for storage: 21 13 10 9 12 11 14 1 18 39 Reordering of NBOs for storage: 15 16 40 24 25 32 33 31 22 23 Reordering of NBOs for storage: 37 29 30 26 35 27 34 36 28 38 Labels of output orbitals: CR CR CR CR CR CR BD LP LP LP LP LP LP LP LP LP LP BD LP* BD* Labels of output orbitals: LP* LP* BD* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Ag 1 S Cor( 4S) 0.99970 -3.22684 2 Ag 1 S Val( 5S) 0.78381 0.16938 3 Ag 1 S Ryd( 6S) 0.00046 0.91293 4 Ag 1 px Cor( 4p) 0.99988 -1.87624 5 Ag 1 px Val( 5p) 0.01096 0.25166 6 Ag 1 px Ryd( 6p) 0.00028 0.41227 7 Ag 1 py Cor( 4p) 0.99975 -1.87685 8 Ag 1 py Val( 5p) 0.03974 0.25486 9 Ag 1 py Ryd( 6p) 0.00082 0.43357 10 Ag 1 pz Cor( 4p) 0.99966 -1.87618 11 Ag 1 pz Val( 5p) 0.08843 0.25687 12 Ag 1 pz Ryd( 6p) 0.00142 0.46510 13 Ag 1 dxy Val( 4d) 0.99598 0.03618 14 Ag 1 dxy Ryd( 5d) 0.00006 0.96895 15 Ag 1 dxz Val( 4d) 0.99130 0.03711 16 Ag 1 dxz Ryd( 5d) 0.00004 1.00315 17 Ag 1 dyz Val( 4d) 0.98408 0.03715 18 Ag 1 dyz Ryd( 5d) 0.00016 1.07919 19 Ag 1 dx2y2 Val( 4d) 0.99635 0.03615 20 Ag 1 dx2y2 Ryd( 5d) 0.00001 0.95290 21 Ag 1 dz2 Val( 4d) 0.99669 0.03622 22 Ag 1 dz2 Ryd( 5d) 0.00012 1.02802 23 C 2 S Cor( 1S) 0.99993 -9.88843 24 C 2 S Val( 2S) 0.81347 -0.12759 25 C 2 S Ryd( 3S) 0.00928 0.98975 26 C 2 px Val( 2p) 0.31048 0.24869 27 C 2 px Ryd( 3p) 0.00393 0.64335 28 C 2 py Val( 2p) 0.33705 0.27192 29 C 2 py Ryd( 3p) 0.00580 0.66340 30 C 2 pz Val( 2p) 0.34852 0.18354 31 C 2 pz Ryd( 3p) 0.00346 0.63086 32 O 3 S Cor( 1S) 0.99994 -18.66454 33 O 3 S Val( 2S) 0.87629 -0.67319 34 O 3 S Ryd( 3S) 0.00104 1.89989 35 O 3 px Val( 2p) 0.78795 -0.03968 36 O 3 px Ryd( 3p) 0.00042 0.95955 37 O 3 py Val( 2p) 0.79989 -0.05608 38 O 3 py Ryd( 3p) 0.00062 0.94414 39 O 3 pz Val( 2p) 0.81135 -0.01712 40 O 3 pz Ryd( 3p) 0.00089 0.99683 [ 14 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Ag 1 -0.38969 17.99898 5.88734 0.00337 23.88969 C 2 0.16809 0.99993 1.80952 0.02246 2.83191 O 3 -0.27839 0.99994 3.27548 0.00297 4.27839 ======================================================================= * Total * -0.50000 19.99885 10.97234 0.02881 31.00000 Natural Population -------------------------------------------------------- Effective Core 14.00000 Core 5.99885 ( 99.9809% of 6) Valence 10.97234 ( 99.7485% of 11) Natural Minimal Basis 30.97119 ( 99.9071% of 31) Natural Rydberg Basis 0.02881 ( 0.0929% of 31) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Ag 1 [core]5S( 0.78)4d( 4.96)5p( 0.14) C 2 [core]2S( 0.81)2p( 1.00)3S( 0.01)3p( 0.01) O 3 [core]2S( 0.88)2p( 2.40) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.1569 0.0396 2. C 0.1569 0.0000 0.5114 3. O 0.0396 0.5114 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Ag 0.1964 2. C 0.6683 3. O 0.5509 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.2123 -0.0059 2. C 0.2123 0.0000 0.6273 3. O -0.0059 0.6273 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Ag 0.2064 2. C 0.8396 3. O 0.6214 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.3302 -0.0040 2. C 0.3302 0.0000 1.2691 3. O -0.0040 1.2691 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Ag 0.3263 2. C 1.5993 3. O 1.2651 NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 30.76606 0.23394 6 3 0 8 1 0 0.16 2(2) 0.90 30.74224 0.25776 6 4 0 7 0 0 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 14.00000 Core 5.99885 ( 99.981% of 6) Valence Lewis 10.74339 ( 97.667% of 11) ================== ============================ Total Lewis 30.74224 ( 99.169% of 31) ----------------------------------------------------- Valence non-Lewis 0.24865 ( 0.802% of 31) Rydberg non-Lewis 0.00911 ( 0.029% of 31) ================== ============================ Total non-Lewis 0.25776 ( 0.831% of 31) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.93005) BD ( 1)Ag 1 - C 2 ( 89.58%) 0.9465*Ag 1 s( 76.77%)p 0.13( 9.66%)d 0.18( 13.57%) 0.0000 0.8761 0.0104 0.0000 -0.0799 0.0056 0.0000 0.1600 -0.0071 0.0000 -0.2540 0.0003 -0.1397 -0.0069 0.1724 0.0033 -0.2769 -0.0069 -0.0807 -0.0027 0.0563 0.0025 ( 10.42%) 0.3228* C 2 s( 0.46%)p99.99( 99.54%) 0.0000 0.0612 -0.0286 -0.0032 0.1475 0.1614 -0.0194 -0.6701 -0.7058 2. (0.99975) BD ( 1) C 2 - O 3 ( 23.89%) 0.4887* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0000 0.7739 -0.0168 0.6162 -0.0133 0.1447 -0.0030 ( 76.11%) 0.8724* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0000 0.7739 0.0052 0.6165 0.0041 0.1447 0.0010 3. (0.93950) BD ( 2) C 2 - O 3 ( 19.34%) 0.4397* C 2 s( 11.40%)p 7.77( 88.60%) 0.0000 -0.3167 -0.1170 -0.3723 0.1600 0.3248 -0.0861 0.6084 -0.4886 ( 80.66%) 0.8981* O 3 s( 16.63%)p 5.01( 83.37%) 0.0000 -0.4072 -0.0201 0.2787 -0.0126 -0.5144 0.0150 0.7008 0.0032 4. (0.94391) BD ( 3) C 2 - O 3 ( 20.40%) 0.4516* C 2 s( 11.31%)p 7.84( 88.69%) 0.0001 0.3194 0.1053 0.4071 0.0506 -0.5997 0.0454 0.3765 -0.4637 ( 79.60%) 0.8922* O 3 s( 24.28%)p 3.12( 75.72%) 0.0000 0.4922 0.0231 -0.3994 0.0156 0.3384 -0.0192 0.6946 -0.0018 5. (0.99970) CR ( 1)Ag 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 6. (0.99988) CR ( 2)Ag 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 7. (0.99975) CR ( 3)Ag 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 8. (0.99966) CR ( 4)Ag 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 9. (0.99993) CR ( 1) C 2 s(100.00%) 1.0000 0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0001 10. (0.99994) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 11. (1.00000) LP ( 1)Ag 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0029 0.0001 0.0000 0.0003 0.0002 0.0000 0.0007 0.0001 0.0000 -0.0001 0.0001 -0.0055 0.0001 0.3266 -0.0002 0.4837 0.0001 -0.7911 -0.0009 0.1830 -0.0001 12. (1.00000) LP ( 2)Ag 1 s( 0.06%)p 0.02( 0.00%)d99.99( 99.94%) 0.0000 0.0245 0.0007 0.0000 -0.0016 0.0000 0.0000 0.0023 -0.0002 0.0000 -0.0021 0.0009 -0.7944 -0.0009 -0.5061 -0.0002 0.2212 0.0002 -0.0099 0.0000 0.2515 -0.0004 13. (0.99994) LP ( 3)Ag 1 s( 12.88%)p 0.02( 0.31%)d 6.74( 86.81%) 0.0000 0.3588 -0.0078 0.0000 -0.0143 0.0046 0.0000 0.0280 -0.0087 0.0000 -0.0427 0.0125 0.3101 -0.0036 -0.3576 0.0011 0.6864 -0.0034 0.1852 -0.0013 -0.3723 0.0027 14. (0.99848) LP ( 4)Ag 1 s( 0.61%)p 0.31( 0.19%)d99.99( 99.21%) -0.0002 0.0780 -0.0007 0.0000 -0.0083 -0.0024 0.0000 0.0192 0.0035 -0.0002 -0.0374 -0.0017 0.4390 -0.0002 -0.2401 0.0000 0.0581 0.0003 0.1301 0.0000 0.8493 -0.0007 15. (0.99222) LP ( 5)Ag 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0002 -0.0022 0.0042 -0.0002 -0.0017 0.0033 0.0000 -0.0004 0.0008 -0.2457 0.0001 0.6491 -0.0005 0.4041 -0.0004 0.5624 -0.0001 0.1967 -0.0002 16. (0.05566) LP*( 6)Ag 1 s( 9.30%)p 9.69( 90.15%)d 0.06( 0.55%) 0.0000 0.3013 0.0475 0.0000 0.2808 0.0592 0.0000 -0.5212 -0.1081 0.0000 0.7177 0.1439 -0.0115 -0.0051 0.0241 0.0101 -0.0489 -0.0210 -0.0106 -0.0046 0.0372 0.0165 17. (0.00093) LP*( 7)Ag 1 s( 9.63%)p 9.22( 88.78%)d 0.17( 1.59%) 0.0000 0.0186 0.3098 0.0000 -0.5250 -0.0624 0.0000 0.5250 0.0751 0.0000 0.5716 0.0136 0.0031 -0.0424 0.0000 0.0552 -0.0012 -0.0408 0.0006 -0.0197 0.0045 -0.0950 18. (0.00040) LP*( 8)Ag 1 s( 30.16%)p 1.08( 32.47%)d 1.24( 37.37%) 0.0000 0.0255 0.5486 0.0000 0.1376 -0.0176 0.0000 -0.1574 0.1411 0.0000 -0.0663 -0.5063 0.0028 -0.0350 -0.0032 -0.1645 0.0069 0.3846 0.0017 0.0525 -0.0051 -0.4412 19. (0.95227) LP ( 1) C 2 s( 78.84%)p 0.27( 21.16%) -0.0001 0.8876 -0.0236 -0.2887 -0.0107 0.3319 0.0066 0.1305 0.0288 20. (0.98728) LP ( 1) O 3 s( 59.14%)p 0.69( 40.86%) -0.0003 0.7688 -0.0188 0.4039 0.0069 -0.4899 -0.0086 -0.0736 0.0000 21. (0.00025) RY*( 1)Ag 1 s( 0.00%)p 1.00( 99.06%)d 0.01( 0.94%) 0.0000 0.0000 0.0000 0.0000 0.7691 -0.0449 0.0000 0.6125 -0.0358 0.0000 0.1439 -0.0084 -0.0008 0.0015 0.0017 -0.0594 0.0009 -0.0559 0.0022 0.0477 0.0005 -0.0211 22. (0.00006) RY*( 2)Ag 1 s( 24.33%)p 3.11( 75.62%)d 0.00( 0.05%) 23. (0.00000) RY*( 3)Ag 1 s( 11.55%)p 7.65( 88.33%)d 0.01( 0.13%) 24. (0.00000) RY*( 4)Ag 1 s( 5.87%)p16.03( 94.05%)d 0.01( 0.09%) 25. (0.00000) RY*( 5)Ag 1 s( 0.08%)p 2.52( 0.21%)d99.99( 99.71%) 26. (0.00000) RY*( 6)Ag 1 s( 0.61%)p 3.53( 2.14%)d99.99( 97.25%) 27. (0.00000) RY*( 7)Ag 1 s( 8.13%)p 1.31( 10.67%)d 9.98( 81.20%) 28. (0.00000) RY*( 8)Ag 1 s( 0.06%)p 6.67( 0.39%)d99.99( 99.55%) 29. (0.00000) RY*( 9)Ag 1 s( 9.96%)p 0.80( 7.98%)d 8.24( 82.06%) 30. (0.00723) RY*( 1) C 2 s( 25.98%)p 2.85( 74.02%) 0.0000 -0.0768 0.5039 -0.1035 -0.5001 0.1225 0.6636 0.0318 -0.1515 31. (0.00048) RY*( 2) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0168 0.7738 0.0133 0.6163 0.0031 0.1448 32. (0.00003) RY*( 3) C 2 s( 72.01%)p 0.39( 27.99%) 33. (0.00091) RY*( 1) O 3 s( 0.05%)p99.99( 99.95%) 0.0000 0.0020 0.0211 0.0005 0.0190 -0.0009 0.2059 0.0013 -0.9782 34. (0.00009) RY*( 2) O 3 s( 0.08%)p99.99( 99.92%) 35. (0.00004) RY*( 3) O 3 s( 0.00%)p 1.00(100.00%) 36. (0.00002) RY*( 4) O 3 s( 99.83%)p 0.00( 0.17%) 37. (0.09235) BD*( 1)Ag 1 - C 2 ( 10.42%) 0.3228*Ag 1 s( 76.77%)p 0.13( 9.66%)d 0.18( 13.57%) 0.0000 -0.8761 -0.0104 0.0000 0.0799 -0.0056 0.0000 -0.1600 0.0071 0.0000 0.2540 -0.0003 0.1397 0.0069 -0.1724 -0.0033 0.2769 0.0069 0.0807 0.0027 -0.0563 -0.0025 ( 89.58%) -0.9465* C 2 s( 0.46%)p99.99( 99.54%) 0.0000 -0.0612 0.0286 0.0032 -0.1475 -0.1614 0.0194 0.6701 0.7058 38. (0.00731) BD*( 1) C 2 - O 3 ( 76.11%) 0.8724* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0000 0.7739 -0.0168 0.6162 -0.0133 0.1447 -0.0030 ( 23.89%) -0.4887* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0000 0.7739 0.0052 0.6165 0.0041 0.1447 0.0010 39. (0.04842) BD*( 2) C 2 - O 3 ( 80.66%) 0.8981* C 2 s( 11.40%)p 7.77( 88.60%) 0.0000 -0.3167 -0.1170 -0.3723 0.1600 0.3248 -0.0861 0.6084 -0.4886 ( 19.34%) -0.4397* O 3 s( 16.63%)p 5.01( 83.37%) 0.0000 -0.4072 -0.0201 0.2787 -0.0126 -0.5144 0.0150 0.7008 0.0032 40. (0.04358) BD*( 3) C 2 - O 3 ( 79.60%) 0.8922* C 2 s( 11.31%)p 7.84( 88.69%) 0.0001 0.3194 0.1053 0.4071 0.0506 -0.5997 0.0454 0.3765 -0.4637 ( 20.40%) -0.4516* O 3 s( 24.28%)p 3.12( 75.72%) 0.0000 0.4922 0.0231 -0.3994 0.0156 0.3384 -0.0192 0.6946 -0.0018 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Ag 1 - C 2 40.5 298.7 -- -- -- 171.6 44.5 39.0 2. BD ( 1) C 2 - O 3 95.6 309.4 81.7 38.5 90.0 81.7 38.5 90.0 3. BD ( 2) C 2 - O 3 95.6 309.4 110.6 311.6 15.1 141.2 118.1 57.6 4. BD ( 3) C 2 - O 3 95.6 309.4 96.9 309.5 1.3 35.8 140.3 49.4 20. LP ( 1) O 3 -- -- 96.5 309.5 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Ag 1 - C 2 / 16. LP*( 6)Ag 1 0.58 0.14 0.011 1. BD ( 1)Ag 1 - C 2 / 37. BD*( 1)Ag 1 - C 2 1.98 0.21 0.026 1. BD ( 1)Ag 1 - C 2 / 39. BD*( 2) C 2 - O 3 6.46 0.50 0.072 1. BD ( 1)Ag 1 - C 2 / 40. BD*( 3) C 2 - O 3 4.47 0.51 0.061 3. BD ( 2) C 2 - O 3 / 16. LP*( 6)Ag 1 0.54 0.63 0.023 3. BD ( 2) C 2 - O 3 / 22. RY*( 2)Ag 1 0.56 1.04 0.031 3. BD ( 2) C 2 - O 3 / 37. BD*( 1)Ag 1 - C 2 10.98 0.71 0.113 3. BD ( 2) C 2 - O 3 / 39. BD*( 2) C 2 - O 3 0.26 0.99 0.020 3. BD ( 2) C 2 - O 3 / 40. BD*( 3) C 2 - O 3 8.13 1.01 0.115 4. BD ( 3) C 2 - O 3 / 17. LP*( 7)Ag 1 0.31 0.79 0.020 4. BD ( 3) C 2 - O 3 / 37. BD*( 1)Ag 1 - C 2 10.44 0.82 0.119 4. BD ( 3) C 2 - O 3 / 39. BD*( 2) C 2 - O 3 11.77 1.10 0.144 4. BD ( 3) C 2 - O 3 / 40. BD*( 3) C 2 - O 3 0.85 1.12 0.039 5. CR ( 1)Ag 1 / 16. LP*( 6)Ag 1 0.34 3.51 0.045 5. CR ( 1)Ag 1 / 40. BD*( 3) C 2 - O 3 0.61 3.88 0.063 9. CR ( 1) C 2 / 16. LP*( 6)Ag 1 1.12 10.17 0.139 9. CR ( 1) C 2 / 34. RY*( 2) O 3 0.32 10.80 0.074 10. CR ( 1) O 3 / 30. RY*( 1) C 2 2.30 19.31 0.267 10. CR ( 1) O 3 / 40. BD*( 3) C 2 - O 3 0.26 19.32 0.092 15. LP ( 5)Ag 1 / 38. BD*( 1) C 2 - O 3 1.02 0.26 0.021 16. LP*( 6)Ag 1 / 22. RY*( 2)Ag 1 0.37 0.40 0.065 19. LP ( 1) C 2 / 16. LP*( 6)Ag 1 11.96 0.42 0.089 19. LP ( 1) C 2 / 39. BD*( 2) C 2 - O 3 0.34 0.78 0.021 20. LP ( 1) O 3 / 16. LP*( 6)Ag 1 1.36 0.71 0.040 20. LP ( 1) O 3 / 30. RY*( 1) C 2 5.76 1.07 0.099 37. BD*( 1)Ag 1 - C 2 / 18. LP*( 8)Ag 1 0.51 0.31 0.052 37. BD*( 1)Ag 1 - C 2 / 22. RY*( 2)Ag 1 1.84 0.33 0.102 37. BD*( 1)Ag 1 - C 2 / 23. RY*( 3)Ag 1 0.85 0.12 0.041 37. BD*( 1)Ag 1 - C 2 / 24. RY*( 4)Ag 1 0.53 0.08 0.028 37. BD*( 1)Ag 1 - C 2 / 39. BD*( 2) C 2 - O 3 5.79 0.29 0.137 37. BD*( 1)Ag 1 - C 2 / 40. BD*( 3) C 2 - O 3 1.05 0.30 0.061 39. BD*( 2) C 2 - O 3 / 22. RY*( 2)Ag 1 1.85 0.04 0.052 39. BD*( 2) C 2 - O 3 / 33. RY*( 1) O 3 0.32 0.36 0.060 39. BD*( 2) C 2 - O 3 / 36. RY*( 4) O 3 0.29 1.25 0.109 39. BD*( 2) C 2 - O 3 / 40. BD*( 3) C 2 - O 3 108.00 0.01 0.167 40. BD*( 3) C 2 - O 3 / 18. LP*( 8)Ag 1 7.14 0.01 0.060 40. BD*( 3) C 2 - O 3 / 22. RY*( 2)Ag 1 1.28 0.03 0.037 40. BD*( 3) C 2 - O 3 / 34. RY*( 2) O 3 0.41 0.25 0.062 40. BD*( 3) C 2 - O 3 / 36. RY*( 4) O 3 0.52 1.24 0.153 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (COAg) 1. BD ( 1)Ag 1 - C 2 0.93005 0.14588 39(g),40(g),37(g),16(g) 2. BD ( 1) C 2 - O 3 0.99975 -0.10450 3. BD ( 2) C 2 - O 3 0.93950 -0.35158 37(g),40(g),22(v),16(v) 4. BD ( 3) C 2 - O 3 0.94391 -0.46097 39(g),37(g),40(g),17(v) 5. CR ( 1)Ag 1 0.99970 -3.22684 40(v),16(g) 6. CR ( 2)Ag 1 0.99988 -1.87624 7. CR ( 3)Ag 1 0.99975 -1.87685 8. CR ( 4)Ag 1 0.99966 -1.87618 37(g) 9. CR ( 1) C 2 0.99993 -9.88856 16(v),34(v) 10. CR ( 1) O 3 0.99994 -18.66544 30(v),40(g) 11. LP ( 1)Ag 1 1.00000 0.03723 12. LP ( 2)Ag 1 1.00000 0.03716 13. LP ( 3)Ag 1 0.99994 0.04909 14. LP ( 4)Ag 1 0.99848 0.03580 15. LP ( 5)Ag 1 0.99222 0.03647 38(v) 16. LP*( 6)Ag 1 0.05566 0.28207 17. LP*( 7)Ag 1 0.00093 0.32744 18. LP*( 8)Ag 1 0.00040 0.67083 19. LP ( 1) C 2 0.95227 -0.13377 16(v),39(g) 20. LP ( 1) O 3 0.98728 -0.42898 30(v),16(r) 21. RY*( 1)Ag 1 0.00025 0.25647 22. RY*( 2)Ag 1 0.00006 0.68627 23. RY*( 3)Ag 1 0.00000 0.47274 24. RY*( 4)Ag 1 0.00000 0.44110 25. RY*( 5)Ag 1 0.00000 0.96619 26. RY*( 6)Ag 1 0.00000 0.98572 27. RY*( 7)Ag 1 0.00000 1.02748 28. RY*( 8)Ag 1 0.00000 0.94937 29. RY*( 9)Ag 1 0.00000 0.95830 30. RY*( 1) C 2 0.00723 0.64097 31. RY*( 2) C 2 0.00048 0.61753 32. RY*( 3) C 2 0.00003 0.99389 33. RY*( 1) O 3 0.00091 0.99796 34. RY*( 2) O 3 0.00009 0.91125 35. RY*( 3) O 3 0.00004 0.99127 36. RY*( 4) O 3 0.00002 1.89585 37. BD*( 1)Ag 1 - C 2 0.09235 0.35699 38. BD*( 1) C 2 - O 3 0.00731 0.30028 39. BD*( 2) C 2 - O 3 0.04842 0.64214 40. BD*( 3) C 2 - O 3 0.04358 0.65700 ------------------------------- Total Lewis 30.74224 ( 99.1685%) Valence non-Lewis 0.24865 ( 0.8021%) Rydberg non-Lewis 0.00911 ( 0.0294%) ------------------------------- Total unit 1 31.00000 (100.0000%) Charge unit 1 -0.50000 Sorting of NBOs: 10 9 5 7 6 8 4 20 3 19 Sorting of NBOs: 2 14 15 12 11 13 1 21 16 38 Sorting of NBOs: 17 37 24 23 31 30 39 40 18 22 Sorting of NBOs: 34 28 29 25 26 35 32 33 27 36 Reordering of NBOs for storage: 10 9 5 7 6 8 4 20 3 19 Reordering of NBOs for storage: 2 14 15 12 11 13 1 16 38 17 Reordering of NBOs for storage: 37 39 40 18 21 24 23 31 30 22 Reordering of NBOs for storage: 34 28 29 25 26 35 32 33 27 36 Labels of output orbitals: CR CR CR CR CR CR BD LP BD LP BD LP LP LP LP LP BD LP* BD* LP* Labels of output orbitals: BD* BD* BD* LP* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Leave Link 607 at Mon Jun 2 10:22:37 2008, MaxMem= 1468006400 cpu: 9.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l9999.exe) Input z-matrix variables are not compatible with final structure. 1\1\GINC-CO-COMPUTE2\FOpt\UB3LYP\LANL2DZ\C1Ag1O1(2-,2)\ZNAMESKI\02-Jun -2008\0\\#P B3LYP/LANL2DZ Opt Pop(Full,NBOread,SaveNBOs) nosymm\\Ag1CO NBOm2\\-2,2\Ag,-2.2852096762,1.3167001135,-1.1411100535\C,-1.512945255 7,-0.094794026,0.7394636609\O,-0.7434520681,-1.0330360876,0.6201473926 \\Version=IA64L-G03RevE.01\HF=-258.9308295\S2=0.750788\S2-1=0.\S2A=0.7 5\RMSD=2.820e-09\RMSF=4.926e-05\Thermal=0.\Dipole=1.4744889,-2.4773437 ,2.664366\PG=CS [SG(C1Ag1O1)]\\@ CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE JUST BEFORE YOU FALL FLAT ON YOUR FACE. Job cpu time: 0 days 0 hours 1 minutes 30.9 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 03 at Mon Jun 2 10:22:38 2008.