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/356766/Gau-8018.inp -scrdir=/scratch/batch/356766/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 8027. 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=Ag1CONBOp2.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 10:21:08 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ---------- Ag1CONBOp2 ---------- 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 10:21:10 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9592 estimate D2E/DX2 ! ! R2 R(2,3) 1.1831 estimate D2E/DX2 ! ! A1 A(1,2,3) 140.1941 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:21:10 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 10:21:12 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 15 beta electrons nuclear repulsion energy 79.3769981642 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 10:21:12 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 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 10:21:13 2008, MaxMem= 1468006400 cpu: 1.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 10:21:13 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 1609.55385928351 of initial guess= 0.7500 Leave Link 401 at Mon Jun 2 10:21:14 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 35520 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2554784. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467149272 LenX=1467149272 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -257.894936339860 DIIS: error= 2.09D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -257.894936339860 IErMin= 1 ErrMin= 2.09D-01 ErrMax= 2.09D-01 EMaxC= 1.00D-01 BMatC= 1.38D+00 BMatP= 1.38D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.390 Goal= None Shift= 0.000 Gap= 0.174 Goal= None Shift= 0.000 GapD= 0.174 DampG=1.000 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=3.22D-02 MaxDP=3.24D-01 OVMax= 8.01D-01 Cycle 2 Pass 1 IDiag 1: E= -257.923856052968 Delta-E= -0.028919713108 Rises=F Damp=T DIIS: error= 1.83D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -257.923856052968 IErMin= 2 ErrMin= 1.83D-01 ErrMax= 1.83D-01 EMaxC= 1.00D-01 BMatC= 8.91D-01 BMatP= 1.38D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: -0.113D+01 0.213D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.351 Goal= None Shift= 0.000 Gap= 0.013 Goal= None Shift= 0.000 RMSDP=1.91D-02 MaxDP=2.87D-01 DE=-2.89D-02 OVMax= 6.04D-01 Cycle 3 Pass 1 IDiag 1: E= -258.015346875332 Delta-E= -0.091490822364 Rises=F Damp=F DIIS: error= 4.24D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -258.015346875332 IErMin= 3 ErrMin= 4.24D-02 ErrMax= 4.24D-02 EMaxC= 1.00D-01 BMatC= 2.88D-01 BMatP= 8.91D-01 IDIUse=3 WtCom= 5.76D-01 WtEn= 4.24D-01 Coeff-Com: 0.187D+01-0.212D+01 0.125D+01 Coeff-En: 0.178D+00 0.000D+00 0.822D+00 Coeff: 0.115D+01-0.122D+01 0.107D+01 Gap= 0.325 Goal= None Shift= 0.000 Gap= 0.148 Goal= None Shift= 0.000 RMSDP=6.80D-03 MaxDP=1.06D-01 DE=-9.15D-02 OVMax= 1.21D-01 Cycle 4 Pass 1 IDiag 1: E= -258.044486556927 Delta-E= -0.029139681596 Rises=F Damp=F DIIS: error= 3.14D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.044486556927 IErMin= 4 ErrMin= 3.14D-02 ErrMax= 3.14D-02 EMaxC= 1.00D-01 BMatC= 1.45D-01 BMatP= 2.88D-01 IDIUse=3 WtCom= 6.86D-01 WtEn= 3.14D-01 Coeff-Com: 0.318D+00-0.369D+00 0.551D+00 0.501D+00 Coeff-En: 0.000D+00 0.000D+00 0.384D+00 0.616D+00 Coeff: 0.218D+00-0.253D+00 0.498D+00 0.537D+00 Gap= 0.308 Goal= None Shift= 0.000 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=3.59D-03 MaxDP=5.38D-02 DE=-2.91D-02 OVMax= 5.81D-02 Cycle 5 Pass 1 IDiag 1: E= -258.070708276205 Delta-E= -0.026221719277 Rises=F Damp=F DIIS: error= 7.01D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.070708276205 IErMin= 5 ErrMin= 7.01D-03 ErrMax= 7.01D-03 EMaxC= 1.00D-01 BMatC= 1.08D-02 BMatP= 1.45D-01 IDIUse=3 WtCom= 9.30D-01 WtEn= 7.01D-02 Coeff-Com: -0.202D+00 0.235D+00 0.778D-01 0.374D+00 0.516D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.994D-01 0.901D+00 Coeff: -0.188D+00 0.219D+00 0.723D-01 0.354D+00 0.543D+00 Gap= 0.310 Goal= None Shift= 0.000 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=1.28D-03 MaxDP=2.01D-02 DE=-2.62D-02 OVMax= 2.59D-02 Cycle 6 Pass 1 IDiag 1: E= -258.073209854832 Delta-E= -0.002501578628 Rises=F Damp=F DIIS: error= 3.67D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.073209854832 IErMin= 6 ErrMin= 3.67D-03 ErrMax= 3.67D-03 EMaxC= 1.00D-01 BMatC= 1.51D-03 BMatP= 1.08D-02 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.67D-02 Coeff-Com: -0.644D-01 0.736D-01 0.211D-01 0.259D-01 0.129D+00 0.814D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.700D-01 0.930D+00 Coeff: -0.620D-01 0.709D-01 0.203D-01 0.250D-01 0.127D+00 0.819D+00 Gap= 0.310 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=3.20D-04 MaxDP=6.64D-03 DE=-2.50D-03 OVMax= 8.13D-03 Cycle 7 Pass 1 IDiag 1: E= -258.073559526642 Delta-E= -0.000349671810 Rises=F Damp=F DIIS: error= 6.26D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.073559526642 IErMin= 7 ErrMin= 6.26D-04 ErrMax= 6.26D-04 EMaxC= 1.00D-01 BMatC= 2.62D-05 BMatP= 1.51D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.26D-03 Coeff-Com: 0.204D-01-0.232D-01-0.146D-01-0.313D-02-0.634D-01-0.606D+00 Coeff-Com: 0.169D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.202D-01-0.230D-01-0.145D-01-0.311D-02-0.630D-01-0.603D+00 Coeff: 0.169D+01 Gap= 0.311 Goal= None Shift= 0.000 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=2.43D-04 MaxDP=4.56D-03 DE=-3.50D-04 OVMax= 5.58D-03 Cycle 8 Pass 1 IDiag 1: E= -258.073598622927 Delta-E= -0.000039096285 Rises=F Damp=F DIIS: error= 3.77D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.073598622927 IErMin= 8 ErrMin= 3.77D-04 ErrMax= 3.77D-04 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 2.62D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.77D-03 Coeff-Com: 0.946D-02-0.108D-01-0.109D-01-0.997D-02-0.230D-01-0.724D-01 Coeff-Com: -0.152D+00 0.127D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.942D-02-0.108D-01-0.109D-01-0.993D-02-0.230D-01-0.721D-01 Coeff: -0.152D+00 0.127D+01 Gap= 0.311 Goal= None Shift= 0.000 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.37D-04 MaxDP=2.31D-03 DE=-3.91D-05 OVMax= 2.87D-03 Cycle 9 Pass 1 IDiag 1: E= -258.073610511920 Delta-E= -0.000011888993 Rises=F Damp=F DIIS: error= 1.33D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.073610511920 IErMin= 9 ErrMin= 1.33D-04 ErrMax= 1.33D-04 EMaxC= 1.00D-01 BMatC= 1.80D-06 BMatP= 1.12D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 Coeff-Com: -0.906D-03 0.978D-03 0.561D-02-0.265D-02 0.224D-01 0.236D+00 Coeff-Com: -0.633D+00 0.358D-01 0.134D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.905D-03 0.976D-03 0.560D-02-0.265D-02 0.223D-01 0.235D+00 Coeff: -0.632D+00 0.358D-01 0.134D+01 Gap= 0.311 Goal= None Shift= 0.000 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=8.67D-05 MaxDP=1.62D-03 DE=-1.19D-05 OVMax= 1.88D-03 Cycle 10 Pass 1 IDiag 1: E= -258.073613116215 Delta-E= -0.000002604295 Rises=F Damp=F DIIS: error= 2.74D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -258.073613116215 IErMin=10 ErrMin= 2.74D-05 ErrMax= 2.74D-05 EMaxC= 1.00D-01 BMatC= 6.09D-08 BMatP= 1.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-03 0.138D-03-0.443D-04 0.797D-03-0.272D-02-0.257D-01 Coeff-Com: 0.974D-01-0.101D+00-0.155D+00 0.119D+01 Coeff: -0.120D-03 0.138D-03-0.443D-04 0.797D-03-0.272D-02-0.257D-01 Coeff: 0.974D-01-0.101D+00-0.155D+00 0.119D+01 Gap= 0.311 Goal= None Shift= 0.000 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=1.93D-04 DE=-2.60D-06 OVMax= 3.60D-04 Cycle 11 Pass 1 IDiag 1: E= -258.073613194030 Delta-E= -0.000000077814 Rises=F Damp=F DIIS: error= 7.98D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -258.073613194030 IErMin=11 ErrMin= 7.98D-06 ErrMax= 7.98D-06 EMaxC= 1.00D-01 BMatC= 3.39D-09 BMatP= 6.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-05 0.349D-05-0.259D-03 0.610D-04-0.812D-03-0.882D-02 Coeff-Com: 0.203D-01 0.104D-01-0.525D-01-0.154D+00 0.119D+01 Coeff: 0.109D-05 0.349D-05-0.259D-03 0.610D-04-0.812D-03-0.882D-02 Coeff: 0.203D-01 0.104D-01-0.525D-01-0.154D+00 0.119D+01 Gap= 0.311 Goal= None Shift= 0.000 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=5.16D-06 MaxDP=9.05D-05 DE=-7.78D-08 OVMax= 1.53D-04 Cycle 12 Pass 1 IDiag 1: E= -258.073613206162 Delta-E= -0.000000012132 Rises=F Damp=F DIIS: error= 4.25D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -258.073613206162 IErMin=12 ErrMin= 4.25D-06 ErrMax= 4.25D-06 EMaxC= 1.00D-01 BMatC= 7.02D-10 BMatP= 3.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-04 0.120D-04 0.127D-03-0.164D-03 0.868D-03 0.857D-02 Coeff-Com: -0.267D-01 0.140D-01 0.481D-01-0.150D+00-0.516D+00 0.162D+01 Coeff: -0.127D-04 0.120D-04 0.127D-03-0.164D-03 0.868D-03 0.857D-02 Coeff: -0.267D-01 0.140D-01 0.481D-01-0.150D+00-0.516D+00 0.162D+01 Gap= 0.311 Goal= None Shift= 0.000 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=4.27D-06 MaxDP=7.62D-05 DE=-1.21D-08 OVMax= 1.39D-04 Cycle 13 Pass 1 IDiag 1: E= -258.073613210033 Delta-E= -0.000000003871 Rises=F Damp=F DIIS: error= 6.91D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -258.073613210033 IErMin=13 ErrMin= 6.91D-07 ErrMax= 6.91D-07 EMaxC= 1.00D-01 BMatC= 7.70D-11 BMatP= 7.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.277D-04-0.317D-04-0.330D-05 0.682D-05 0.140D-05-0.522D-03 Coeff-Com: 0.199D-02-0.213D-02-0.333D-02 0.403D-01-0.209D-01-0.302D+00 Coeff-Com: 0.129D+01 Coeff: 0.277D-04-0.317D-04-0.330D-05 0.682D-05 0.140D-05-0.522D-03 Coeff: 0.199D-02-0.213D-02-0.333D-02 0.403D-01-0.209D-01-0.302D+00 Coeff: 0.129D+01 Gap= 0.311 Goal= None Shift= 0.000 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=1.00D-06 MaxDP=1.85D-05 DE=-3.87D-09 OVMax= 3.34D-05 Cycle 14 Pass 1 IDiag 1: E= -258.073613210221 Delta-E= -0.000000000187 Rises=F Damp=F DIIS: error= 5.19D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -258.073613210221 IErMin=14 ErrMin= 5.19D-07 ErrMax= 5.19D-07 EMaxC= 1.00D-01 BMatC= 3.53D-11 BMatP= 7.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-04-0.143D-04-0.794D-05-0.327D-05-0.947D-05-0.161D-03 Coeff-Com: 0.679D-03-0.934D-04-0.172D-02-0.815D-03 0.298D-01-0.193D-01 Coeff-Com: -0.259D+00 0.125D+01 Coeff: 0.124D-04-0.143D-04-0.794D-05-0.327D-05-0.947D-05-0.161D-03 Coeff: 0.679D-03-0.934D-04-0.172D-02-0.815D-03 0.298D-01-0.193D-01 Coeff: -0.259D+00 0.125D+01 Gap= 0.311 Goal= None Shift= 0.000 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=1.45D-07 MaxDP=2.53D-06 DE=-1.87D-10 OVMax= 4.72D-06 Cycle 15 Pass 1 IDiag 1: E= -258.073613210232 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 1.73D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -258.073613210232 IErMin=15 ErrMin= 1.73D-07 ErrMax= 1.73D-07 EMaxC= 1.00D-01 BMatC= 4.55D-12 BMatP= 3.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.252D-07 0.566D-08 0.996D-06-0.225D-05 0.952D-05 0.105D-03 Coeff-Com: -0.296D-03 0.687D-04 0.532D-03-0.781D-03-0.889D-02 0.149D-01 Coeff-Com: 0.445D-01-0.453D+00 0.140D+01 Coeff: -0.252D-07 0.566D-08 0.996D-06-0.225D-05 0.952D-05 0.105D-03 Coeff: -0.296D-03 0.687D-04 0.532D-03-0.781D-03-0.889D-02 0.149D-01 Coeff: 0.445D-01-0.453D+00 0.140D+01 Gap= 0.311 Goal= None Shift= 0.000 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=3.36D-08 MaxDP=4.34D-07 DE=-1.17D-11 OVMax= 1.04D-06 Cycle 16 Pass 1 IDiag 1: E= -258.073613210233 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.08D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -258.073613210233 IErMin=16 ErrMin= 6.08D-09 ErrMax= 6.08D-09 EMaxC= 1.00D-01 BMatC= 6.11D-15 BMatP= 4.55D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-06 0.182D-06 0.205D-07 0.394D-06-0.234D-05-0.209D-04 Coeff-Com: 0.434D-04-0.140D-04-0.485D-04 0.320D-03 0.217D-03-0.263D-02 Coeff-Com: 0.492D-02 0.451D-01-0.334D+00 0.129D+01 Coeff: -0.151D-06 0.182D-06 0.205D-07 0.394D-06-0.234D-05-0.209D-04 Coeff: 0.434D-04-0.140D-04-0.485D-04 0.320D-03 0.217D-03-0.263D-02 Coeff: 0.492D-02 0.451D-01-0.334D+00 0.129D+01 Gap= 0.311 Goal= None Shift= 0.000 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=5.42D-09 MaxDP=6.95D-08 DE=-1.31D-12 OVMax= 1.42D-07 SCF Done: E(UB+HF-LYP) = -258.073613210 A.U. after 16 cycles Convg = 0.5419D-08 -V/T = 2.5561 S**2 = 0.7585 KE= 1.658437205759D+02 PE=-7.169724156227D+02 EE= 2.136780836724D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, after 0.7500 Leave Link 502 at Mon Jun 2 10:21:16 2008, MaxMem= 1468006400 cpu: 7.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.81488 -10.91338 -4.30057 -2.96717 -2.92258 Alpha occ. eigenvalues -- -2.92178 -1.69363 -1.15682 -1.04121 -1.02308 Alpha occ. eigenvalues -- -1.02304 -0.98744 -0.98743 -0.96420 -0.96128 Alpha occ. eigenvalues -- -0.93748 Alpha virt. eigenvalues -- -0.62668 -0.59832 -0.54771 -0.42055 -0.40400 Alpha virt. eigenvalues -- -0.32807 -0.25811 -0.19797 -0.19619 -0.18772 Alpha virt. eigenvalues -- -0.14588 -0.11563 -0.00978 0.03193 0.03223 Alpha virt. eigenvalues -- 0.10572 0.11836 0.17201 0.21449 0.27064 Alpha virt. eigenvalues -- 0.31165 0.33092 1.20956 2.63869 Beta occ. eigenvalues -- -19.81565 -10.90425 -4.27739 -2.92337 -2.90760 Beta occ. eigenvalues -- -2.90755 -1.69114 -1.11652 -1.01975 -1.01442 Beta occ. eigenvalues -- -1.00691 -0.97362 -0.97356 -0.96242 -0.95552 Beta virt. eigenvalues -- -0.81767 -0.61129 -0.58465 -0.53943 -0.41550 Beta virt. eigenvalues -- -0.39921 -0.31989 -0.25440 -0.19673 -0.19503 Beta virt. eigenvalues -- -0.18538 -0.13893 -0.10986 0.00890 0.03765 Beta virt. eigenvalues -- 0.03831 0.10844 0.12147 0.17593 0.22699 Beta virt. eigenvalues -- 0.27532 0.31019 0.33897 1.21017 2.64382 Alpha Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -19.81488 -10.91338 -4.30057 -2.96717 -2.92258 1 1 Ag 1S 0.00018 0.00168 0.99294 -0.00571 0.00141 2 2S 0.00020 0.00225 -0.01377 0.00578 -0.00104 3 3S -0.00016 0.00076 0.00429 -0.00059 0.00025 4 4PX -0.00002 0.00011 0.00362 0.31172 -0.55024 5 4PY 0.00003 -0.00020 -0.00576 -0.56987 0.54348 6 4PZ -0.00001 0.00024 0.00518 0.75982 0.63349 7 5PX -0.00012 0.00098 -0.00286 0.00116 -0.00068 8 5PY 0.00013 -0.00167 0.00498 -0.00191 0.00082 9 5PZ 0.00013 0.00189 -0.00589 0.00192 0.00012 10 6PX -0.00009 -0.00011 0.00069 -0.00002 -0.00021 11 6PY 0.00014 0.00020 -0.00123 0.00003 0.00016 12 6PZ -0.00009 -0.00022 0.00151 0.00002 0.00046 13 7D 0 -0.00001 -0.00002 0.00399 0.00149 0.00288 14 7D+1 0.00001 -0.00001 0.00441 0.00323 -0.00012 15 7D-1 0.00000 0.00003 -0.00812 -0.00543 -0.00044 16 7D+2 0.00000 0.00001 -0.00216 -0.00160 0.00052 17 7D-2 0.00000 0.00001 -0.00348 -0.00287 0.00245 18 8D 0 0.00007 0.00018 -0.00169 0.00001 0.00024 19 8D+1 -0.00011 0.00021 -0.00229 0.00045 -0.00010 20 8D-1 0.00014 -0.00038 0.00407 -0.00067 0.00010 21 8D+2 0.00005 -0.00010 0.00112 -0.00021 0.00009 22 8D-2 0.00010 -0.00016 0.00184 -0.00040 0.00030 23 2 C 1S 0.00009 0.99765 -0.00066 -0.00303 0.00022 24 2S -0.00008 0.01433 0.00042 0.00906 -0.00040 25 3S 0.00245 -0.00763 0.01080 -0.00679 -0.00010 26 4PX -0.00009 0.00113 -0.00077 -0.00325 -0.00079 27 4PY 0.00012 -0.00142 0.00144 0.00542 0.00066 28 4PZ -0.00005 0.00000 -0.00201 -0.00571 0.00142 29 5PX 0.00093 0.00047 -0.00131 0.00165 -0.00054 30 5PY -0.00120 -0.00102 0.00252 -0.00316 0.00071 31 5PZ 0.00014 0.00185 -0.00371 0.00464 -0.00015 32 3 O 1S 0.99888 -0.00023 0.00001 -0.00004 0.00002 33 2S 0.00638 0.00028 0.00035 0.00010 -0.00012 34 3S -0.00475 -0.00117 -0.00119 0.00115 0.00095 35 4PX -0.00122 0.00014 0.00001 -0.00006 -0.00013 36 4PY 0.00160 -0.00020 -0.00005 -0.00002 0.00019 37 4PZ -0.00026 0.00009 0.00015 0.00040 -0.00014 38 5PX 0.00104 0.00078 0.00025 -0.00106 0.00011 39 5PY -0.00136 -0.00090 -0.00044 0.00171 -0.00013 40 5PZ 0.00020 -0.00031 0.00055 -0.00163 -0.00002 6 7 8 9 10 O O O O O EIGENVALUES -- -2.92178 -1.69363 -1.15682 -1.04121 -1.02308 1 1 Ag 1S 0.00000 -0.00609 -0.02713 -0.00049 0.00209 2 2S 0.00000 0.00952 0.11882 -0.00347 -0.00522 3 3S 0.00000 -0.00895 -0.04384 -0.01999 0.00463 4 4PX 0.77425 -0.00389 -0.03008 0.00237 0.01013 5 4PY 0.61578 0.00576 0.05325 -0.00452 -0.01193 6 4PZ 0.14421 -0.00372 -0.06588 0.00654 -0.00493 7 5PX 0.00076 0.00817 0.01698 0.00141 -0.01239 8 5PY 0.00060 -0.01144 -0.02974 0.00117 0.01156 9 5PZ 0.00014 0.00502 0.03584 -0.01253 0.01959 10 6PX 0.00038 -0.00139 -0.00725 -0.00529 0.00471 11 6PY 0.00030 0.00291 0.01245 0.00764 -0.00509 12 6PZ 0.00007 -0.00495 -0.01425 -0.00427 -0.00417 13 7D 0 0.00052 -0.00157 0.14947 -0.18569 0.66011 14 7D+1 0.00186 0.00420 0.19992 -0.17303 -0.11995 15 7D-1 0.00090 -0.00595 -0.35537 0.32710 -0.01135 16 7D+2 0.00295 -0.00227 -0.09674 0.08228 0.10888 17 7D-2 -0.00099 -0.00515 -0.15803 0.12044 0.39461 18 8D 0 0.00007 0.00653 0.02931 -0.03554 0.14738 19 8D+1 0.00025 0.00821 0.04201 -0.02860 -0.02256 20 8D-1 0.00013 -0.01498 -0.07403 0.05592 -0.00840 21 8D+2 0.00035 -0.00422 -0.02047 0.01365 0.02283 22 8D-2 -0.00012 -0.00739 -0.03414 0.01918 0.08640 23 2 C 1S 0.00000 -0.11945 -0.15648 -0.07442 -0.02088 24 2S 0.00000 0.26206 0.38552 0.22081 0.05646 25 3S 0.00000 0.06051 0.24639 0.12539 0.01339 26 4PX 0.00128 0.14909 -0.12431 0.13588 -0.09468 27 4PY 0.00102 -0.19302 0.19788 -0.20699 0.07132 28 4PZ 0.00024 0.02469 -0.17785 0.15480 0.23081 29 5PX 0.00028 -0.02744 -0.01426 -0.02506 -0.01228 30 5PY 0.00022 0.03612 0.02354 0.03225 0.01087 31 5PZ 0.00005 -0.00711 -0.02401 -0.00331 0.02220 32 3 O 1S 0.00000 -0.20868 0.07937 0.11365 -0.00550 33 2S 0.00000 0.47474 -0.18905 -0.26038 0.01071 34 3S 0.00000 0.28398 -0.17679 -0.37763 0.04001 35 4PX -0.00004 -0.14592 -0.06054 -0.32377 -0.03012 36 4PY -0.00003 0.19164 0.09326 0.39722 -0.00973 37 4PZ -0.00001 -0.03580 -0.07338 0.03978 0.22764 38 5PX -0.00034 0.01010 -0.01959 -0.04572 -0.01551 39 5PY -0.00027 -0.01290 0.02473 0.05246 0.00623 40 5PZ -0.00006 0.00092 -0.00053 0.02109 0.06324 11 12 13 14 15 O O O O O EIGENVALUES -- -1.02304 -0.98744 -0.98743 -0.96420 -0.96128 1 1 Ag 1S -0.00003 0.00023 -0.00001 0.00000 0.00914 2 2S 0.00008 -0.00188 0.00008 -0.00001 -0.03925 3 3S -0.00007 0.00059 -0.00003 0.00000 0.01460 4 4PX -0.01185 0.00102 -0.00123 -0.00877 0.01442 5 4PY -0.00914 -0.00127 -0.00089 -0.00699 -0.02045 6 4PZ -0.00212 -0.00045 -0.00020 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0.01582 -0.02634 16 17 18 19 20 16 7D+2 0.78929 17 7D-2 -0.02265 0.77338 18 8D 0 0.00809 0.01197 0.03554 19 8D+1 0.00870 0.01014 -0.00278 0.03517 20 8D-1 -0.01296 -0.02027 0.00539 0.00586 0.02749 21 8D+2 0.17325 -0.00536 0.00177 0.00223 -0.00221 22 8D-2 -0.00553 0.16867 0.00271 0.00177 -0.00415 23 2 C 1S 0.01017 0.01433 -0.00638 -0.00659 0.01216 24 2S -0.02088 -0.02894 0.01419 0.01466 -0.02706 25 3S -0.01814 -0.02543 0.00920 0.01079 -0.01934 26 4PX 0.04045 0.02082 -0.01426 -0.00689 0.02308 27 4PY -0.01800 -0.05068 0.01956 0.01754 -0.02682 28 4PZ 0.02311 0.03624 0.00252 -0.00488 0.00851 29 5PX -0.00112 -0.00019 -0.00149 -0.00045 0.00135 30 5PY -0.00150 0.00057 0.00208 0.00079 -0.00188 31 5PZ 0.00104 0.00019 -0.00073 -0.00071 0.00127 32 3 O 1S 0.00055 -0.00003 -0.00237 -0.00130 0.00280 33 2S -0.00036 0.00180 0.00501 0.00231 -0.00524 34 3S -0.00866 -0.00943 0.01070 0.00445 -0.01052 35 4PX -0.04561 -0.00699 0.00347 -0.00378 -0.01171 36 4PY -0.00302 0.04600 -0.00907 -0.01302 0.00985 37 4PZ -0.02666 -0.04918 0.00044 0.01128 -0.01994 38 5PX -0.01312 0.00493 -0.00078 -0.00337 -0.00183 39 5PY -0.00711 0.00967 -0.00105 -0.00364 0.00015 40 5PZ -0.01204 -0.02105 0.00000 0.00516 -0.00898 21 22 23 24 25 21 8D+2 0.03808 22 8D-2 -0.00126 0.03686 23 2 C 1S 0.00310 0.00458 1.03818 24 2S -0.00689 -0.01019 -0.08804 0.24631 25 3S -0.00495 -0.00727 -0.06024 0.12874 0.07946 26 4PX 0.00949 0.00333 -0.00613 0.02305 -0.00881 27 4PY -0.00274 -0.00970 0.00575 -0.02639 0.01854 28 4PZ 0.00428 0.00792 0.00833 -0.01089 -0.03184 29 5PX 0.00006 0.00026 0.00792 -0.01827 -0.00787 30 5PY -0.00052 -0.00030 -0.01140 0.02528 0.01172 31 5PZ 0.00022 0.00018 0.00620 -0.00994 -0.00781 32 3 O 1S 0.00060 0.00065 0.00556 -0.00256 0.02009 33 2S -0.00102 -0.00082 -0.01101 0.00156 -0.04274 34 3S -0.00203 -0.00164 0.01545 -0.06719 -0.06139 35 4PX -0.00753 0.00092 0.04890 -0.13051 -0.05116 36 4PY -0.00139 0.00690 -0.06121 0.16241 0.06671 37 4PZ -0.00705 -0.01044 -0.00083 0.00626 -0.01053 38 5PX -0.00240 0.00130 0.00637 -0.01613 -0.00831 39 5PY -0.00144 0.00188 -0.00640 0.01633 0.00917 40 5PZ -0.00314 -0.00472 -0.00680 0.01672 0.00543 26 27 28 29 30 26 4PX 0.20641 27 4PY -0.01543 0.22336 28 4PZ 0.01837 -0.02735 0.21579 29 5PX 0.00994 0.01661 -0.00423 0.00326 30 5PY 0.01570 0.00147 0.00512 -0.00093 0.00384 31 5PZ -0.00032 0.00021 0.02319 0.00028 -0.00044 32 3 O 1S -0.01760 0.02354 -0.00611 0.00313 -0.00377 33 2S 0.04107 -0.05490 0.01415 -0.00475 0.00546 34 3S -0.01660 0.02014 0.00304 0.00225 -0.00381 35 4PX 0.10309 0.23714 -0.04328 0.03279 -0.00030 36 4PY 0.23968 -0.03093 0.05873 0.00107 0.03191 37 4PZ -0.05410 0.07232 0.26518 -0.00409 0.00574 38 5PX 0.05153 0.04710 -0.00853 0.00774 0.00310 39 5PY 0.04932 0.02254 0.01267 0.00358 0.00555 40 5PZ -0.01800 0.02456 0.07910 -0.00220 0.00313 31 32 33 34 35 31 5PZ 0.00292 32 3 O 1S -0.00072 1.06137 33 2S 0.00211 -0.13902 0.33250 34 3S 0.00420 -0.12591 0.27731 0.27596 35 4PX 0.00174 -0.01478 0.03201 0.10127 0.40504 36 4PY -0.00159 0.01910 -0.04093 -0.13438 0.02506 37 4PZ 0.03032 -0.00228 0.00317 0.03069 0.00354 38 5PX -0.00016 -0.00749 0.01970 0.02330 0.09924 39 5PY 0.00056 0.00944 -0.02476 -0.03070 0.04249 40 5PZ 0.00864 -0.00016 0.00008 0.00610 -0.00405 36 37 38 39 40 36 4PY 0.39537 37 4PZ -0.00498 0.42791 38 5PX 0.04347 -0.00821 0.02888 39 5PY 0.07661 0.00999 0.01625 0.01992 40 5PZ 0.00477 0.13368 -0.00329 0.00375 0.04283 Full Mulliken population analysis: 1 2 3 4 5 1 1 Ag 1S 1.97380 2 2S 0.00810 0.08074 3 3S 0.00289 -0.01347 0.00630 4 4PX 0.00000 0.00000 0.00000 2.00233 5 4PY 0.00000 0.00000 0.00000 0.00000 2.00774 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -0.00003 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.00029 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00010 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.00013 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 -0.00208 0.00087 0.00000 0.00001 24 2S -0.00033 0.02946 -0.01163 -0.00024 -0.00074 25 3S 0.00058 0.04853 -0.01732 -0.00091 -0.00288 26 4PX 0.00000 0.00473 -0.00022 0.00000 -0.00051 27 4PY -0.00011 0.01221 -0.00074 -0.00047 -0.00055 28 4PZ -0.00054 0.00926 -0.00133 -0.00053 -0.00160 29 5PX 0.00017 0.00092 -0.00031 0.00011 -0.00020 30 5PY 0.00058 0.00291 -0.00090 -0.00023 0.00001 31 5PZ 0.00107 0.00458 -0.00111 -0.00035 -0.00106 32 3 O 1S 0.00000 0.00003 -0.00010 0.00000 0.00000 33 2S 0.00000 -0.00065 0.00138 0.00000 0.00000 34 3S 0.00001 -0.00022 0.00411 0.00001 0.00002 35 4PX 0.00000 -0.00060 -0.00016 0.00000 0.00000 36 4PY 0.00000 -0.00097 -0.00040 0.00000 0.00000 37 4PZ 0.00000 0.00056 -0.00032 0.00000 0.00000 38 5PX 0.00000 -0.00045 -0.00010 0.00002 0.00000 39 5PY -0.00002 -0.00079 -0.00027 -0.00002 0.00006 40 5PZ -0.00004 0.00022 -0.00027 -0.00003 -0.00006 6 7 8 9 10 6 4PZ 2.01187 7 5PX 0.00000 0.00212 8 5PY 0.00000 0.00000 0.00405 9 5PZ -0.00085 0.00000 0.00000 0.00815 10 6PX 0.00000 -0.00042 0.00000 0.00000 0.00028 11 6PY 0.00000 0.00000 -0.00077 0.00000 0.00000 12 6PZ 0.00016 0.00000 0.00000 -0.00114 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00001 -0.00017 -0.00053 -0.00078 0.00004 24 2S -0.00116 0.00270 0.00817 0.01145 -0.00063 25 3S -0.00454 0.00294 0.00942 0.01513 -0.00075 26 4PX -0.00074 0.00118 0.00115 0.00248 -0.00035 27 4PY -0.00205 0.00089 -0.00057 0.00612 -0.00001 28 4PZ -0.00105 0.00110 0.00311 -0.00001 -0.00007 29 5PX -0.00023 0.00012 0.00034 0.00036 0.00005 30 5PY -0.00079 0.00034 -0.00058 0.00106 -0.00004 31 5PZ -0.00041 0.00039 0.00111 -0.00033 -0.00004 32 3 O 1S 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 33 2S 0.00000 0.00003 0.00011 0.00016 0.00032 34 3S 0.00001 -0.00027 -0.00001 0.00160 0.00099 35 4PX 0.00000 -0.00001 0.00022 -0.00039 0.00003 36 4PY 0.00000 0.00044 -0.00020 -0.00074 -0.00012 37 4PZ 0.00000 0.00032 0.00060 -0.00013 -0.00006 38 5PX 0.00002 0.00009 0.00026 -0.00014 -0.00002 39 5PY 0.00003 0.00040 -0.00029 -0.00038 -0.00010 40 5PZ 0.00001 0.00031 0.00048 -0.00004 -0.00006 11 12 13 14 15 11 6PY 0.00057 12 6PZ 0.00000 0.00061 13 7D 0 0.00000 0.00000 1.53454 14 7D+1 0.00000 0.00000 0.00000 1.53907 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.35787 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 0.14056 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.14037 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.12183 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 0.00013 0.00019 -0.00001 -0.00002 -0.00006 24 2S -0.00195 -0.00287 0.00068 0.00089 0.00297 25 3S -0.00234 -0.00351 -0.00038 -0.00015 -0.00082 26 4PX -0.00001 -0.00005 0.00118 -0.00002 0.00400 27 4PY -0.00010 -0.00015 0.00345 0.00356 0.00438 28 4PZ -0.00019 0.00011 0.00000 0.00188 0.00582 29 5PX -0.00004 -0.00006 0.00008 0.00023 -0.00018 30 5PY 0.00034 -0.00016 0.00017 -0.00022 0.00001 31 5PZ -0.00013 0.00023 0.00009 -0.00004 -0.00013 32 3 O 1S -0.00005 -0.00001 0.00000 0.00000 0.00000 33 2S 0.00066 0.00018 0.00000 0.00000 0.00000 34 3S 0.00209 0.00065 -0.00002 0.00005 0.00019 35 4PX -0.00011 -0.00004 0.00000 0.00000 -0.00001 36 4PY 0.00005 -0.00009 0.00000 -0.00001 -0.00001 37 4PZ -0.00012 -0.00002 0.00000 0.00000 -0.00001 38 5PX -0.00009 -0.00003 0.00000 0.00013 -0.00009 39 5PY 0.00003 -0.00006 0.00000 -0.00026 0.00019 40 5PZ -0.00012 -0.00012 -0.00015 -0.00014 -0.00033 16 17 18 19 20 16 7D+2 1.59772 17 7D-2 0.00000 1.58255 18 8D 0 0.00000 0.00000 0.07216 19 8D+1 0.00000 0.00000 0.00000 0.07167 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.06204 21 8D+2 0.14746 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.14494 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 -0.00001 -0.00017 -0.00028 -0.00091 24 2S 0.00020 0.00048 0.00184 0.00296 0.00951 25 3S -0.00005 -0.00011 -0.00003 0.00051 0.00124 26 4PX 0.00120 -0.00003 0.00162 -0.00012 0.00326 27 4PY -0.00001 0.00099 0.00401 0.00264 0.00161 28 4PZ 0.00084 0.00224 0.00081 0.00051 0.00151 29 5PX -0.00017 0.00011 0.00021 0.00007 0.00004 30 5PY 0.00004 0.00000 0.00041 -0.00007 0.00002 31 5PZ -0.00006 -0.00022 0.00024 -0.00001 -0.00003 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 33 2S 0.00000 0.00000 -0.00003 0.00007 0.00023 34 3S 0.00001 0.00003 -0.00017 0.00029 0.00113 35 4PX -0.00001 0.00000 0.00000 0.00011 -0.00015 36 4PY 0.00000 -0.00001 0.00000 -0.00028 0.00002 37 4PZ 0.00000 -0.00001 -0.00002 -0.00018 -0.00048 38 5PX -0.00017 0.00008 0.00003 0.00018 -0.00011 39 5PY 0.00004 -0.00016 0.00000 -0.00054 0.00043 40 5PZ -0.00010 -0.00043 -0.00015 -0.00031 -0.00079 21 22 23 24 25 21 8D+2 0.07590 22 8D-2 0.00000 0.07410 23 2 C 1S -0.00007 -0.00017 2.08577 24 2S 0.00068 0.00173 -0.04995 0.55046 25 3S 0.00010 0.00028 -0.02682 0.25678 0.24933 26 4PX 0.00163 0.00015 0.00000 0.00000 0.00000 27 4PY 0.00018 0.00027 0.00000 0.00000 0.00000 28 4PZ 0.00057 0.00187 0.00000 0.00000 0.00000 29 5PX -0.00008 0.00005 0.00000 0.00000 0.00000 30 5PY -0.00001 0.00003 0.00000 0.00000 0.00000 31 5PZ -0.00005 -0.00016 0.00000 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 -0.00017 0.00212 33 2S 0.00002 0.00004 -0.00029 0.00069 -0.02545 34 3S 0.00008 0.00009 0.00184 -0.04727 -0.05826 35 4PX -0.00014 0.00007 -0.00237 0.03785 0.00612 36 4PY 0.00003 -0.00013 -0.00386 0.06114 0.01055 37 4PZ -0.00011 -0.00036 0.00001 -0.00055 0.00036 38 5PX -0.00034 0.00010 -0.00102 0.01010 0.00297 39 5PY -0.00001 -0.00023 -0.00126 0.01267 0.00358 40 5PZ -0.00025 -0.00088 0.00027 -0.00257 -0.00085 26 27 28 29 30 26 4PX 0.49455 27 4PY 0.00000 0.55251 28 4PZ 0.00000 0.00000 0.46673 29 5PX 0.01500 0.00000 0.00000 0.00740 30 5PY 0.00000 0.00743 0.00000 0.00000 0.00902 31 5PZ 0.00000 0.00000 0.02807 0.00000 0.00000 32 3 O 1S -0.00150 -0.00262 -0.00011 0.00031 0.00049 33 2S 0.01896 0.03297 0.00129 -0.00235 -0.00351 34 3S -0.01093 -0.01727 0.00041 0.00129 0.00299 35 4PX -0.00229 0.11486 0.00308 0.00737 0.00043 36 4PY 0.11612 0.01422 0.00541 0.00059 0.00404 37 4PZ 0.00392 0.00677 0.08176 0.00012 0.00020 38 5PX 0.01809 0.02598 0.00072 0.00683 0.00160 39 5PY 0.02718 0.00162 0.00136 0.00177 0.00337 40 5PZ 0.00152 0.00267 0.06012 0.00015 0.00028 31 32 33 34 35 31 5PZ 0.00773 32 3 O 1S -0.00001 2.12245 33 2S 0.00022 -0.07571 0.66339 34 3S 0.00059 -0.04577 0.43437 0.54667 35 4PX 0.00001 0.00000 0.00000 0.00000 0.81149 36 4PY 0.00003 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.01145 0.00000 0.00000 0.00000 0.00000 38 5PX 0.00004 0.00000 0.00000 0.00000 0.09797 39 5PY 0.00010 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.01106 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.81563 37 4PZ 0.00000 0.81209 38 5PX 0.00000 0.00000 0.05554 39 5PY 0.07780 0.00000 0.00000 0.03927 40 5PZ 0.00000 0.12673 0.00000 0.00000 0.07913 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 Ag 1S 1.98615 0.99300 0.99316 -0.00016 2 2S 0.18302 0.12612 0.05690 0.06922 3 3S -0.03308 -0.02148 -0.01160 -0.00988 4 4PX 1.99977 0.99987 0.99990 -0.00003 5 4PY 2.00007 1.00010 0.99997 0.00013 6 4PZ 2.00031 1.00032 0.99999 0.00032 7 5PX 0.01245 0.00702 0.00543 0.00160 8 5PY 0.02574 0.01515 0.01059 0.00455 9 5PZ 0.04157 0.02680 0.01477 0.01203 10 6PX -0.00090 -0.00054 -0.00036 -0.00018 11 6PY -0.00202 -0.00118 -0.00084 -0.00035 12 6PZ -0.00617 -0.00362 -0.00255 -0.00106 13 7D 0 1.68019 0.88579 0.79440 0.09138 14 7D+1 1.68531 0.88178 0.80353 0.07824 15 7D-1 1.49562 0.88407 0.61155 0.27252 16 7D+2 1.74695 0.88260 0.86435 0.01825 17 7D-2 1.73046 0.88260 0.84786 0.03474 18 8D 0 0.22132 0.11023 0.11109 -0.00086 19 8D+1 0.21758 0.10925 0.10833 0.00092 20 8D-1 0.20039 0.10368 0.09671 0.00697 21 8D+2 0.22557 0.11238 0.11319 -0.00080 22 8D-2 0.22177 0.11101 0.11076 0.00025 23 2 C 1S 1.99833 0.99926 0.99907 0.00019 24 2S 0.88336 0.48349 0.39987 0.08362 25 3S 0.46537 0.29432 0.17105 0.12327 26 4PX 0.70115 0.39569 0.30546 0.09023 27 4PY 0.77469 0.44396 0.33073 0.11323 28 4PZ 0.67316 0.35624 0.31692 0.03931 29 5PX 0.04006 0.02267 0.01739 0.00528 30 5PY 0.02926 0.01810 0.01116 0.00694 31 5PZ 0.06288 0.03525 0.02763 0.00761 32 3 O 1S 1.99927 0.99963 0.99964 0.00000 33 2S 1.04708 0.52260 0.52448 -0.00188 34 3S 0.81930 0.40988 0.40942 0.00046 35 4PX 1.07336 0.53700 0.53637 0.00063 36 4PY 1.09924 0.56278 0.53646 0.02632 37 4PZ 1.04247 0.49696 0.54551 -0.04855 38 5PX 0.21819 0.10552 0.11268 -0.00716 39 5PY 0.16553 0.08013 0.08540 -0.00527 40 5PZ 0.27524 0.13159 0.14365 -0.01207 Condensed to atoms (all electrons): 1 2 3 1 Ag 17.445287 0.183615 0.003171 2 C 0.183615 4.884525 0.560101 3 O 0.003171 0.560101 7.176414 Mulliken atomic charges: 1 1 Ag 1.367927 2 C 0.371759 3 O 0.260314 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 1.367927 2 C 0.371759 3 O 0.260314 Sum of Mulliken charges= 2.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Ag 0.612351 -0.036088 0.001561 2 C -0.036088 0.492213 0.013563 3 O 0.001561 0.013563 -0.062636 Mulliken atomic spin densities: 1 1 Ag 0.577824 2 C 0.469688 3 O -0.047512 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 596.1288 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= -18.8386 Y= 7.3299 Z= -4.9658 Tot= 20.8154 Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.0076 YY= -12.1256 ZZ= -14.4148 XY= -17.3945 XZ= 12.8736 YZ= -9.0821 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.5186 YY= -8.6147 ZZ= -10.9039 XY= -17.3945 XZ= 12.8736 YZ= -9.0821 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 40.3542 YYY= -22.7606 ZZZ= 16.6168 XYY= 17.5586 XXY= 28.3942 XXZ= -23.5132 XZZ= 23.3343 YZZ= -3.3683 YYZ= -2.6445 XYZ= 19.7983 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -318.5774 YYYY= -132.6371 ZZZZ= -92.0028 XXXY= 2.9916 XXXZ= 7.0338 YYYX= 66.1802 YYYZ= 37.8545 ZZZX= -51.0774 ZZZY= 41.9138 XXYY= -55.7411 XXZZ= -61.6914 YYZZ= -30.6659 XXYZ= -26.7401 YYXZ= 1.3148 ZZXY= 12.4640 N-N= 7.937699816420D+01 E-N=-7.169724155816D+02 KE= 1.658437205759D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.81488 29.12888 2 O -10.91338 15.96795 3 O -4.30057 1.75499 4 O -2.96717 2.78359 5 O -2.92258 2.78528 6 O -2.92178 2.78528 7 O -1.69363 2.86765 8 O -1.15682 2.33835 9 O -1.04121 2.95542 10 O -1.02308 3.06667 11 O -1.02304 3.03725 12 O -0.98744 3.54790 13 O -0.98743 3.54778 14 O -0.96420 2.51844 15 O -0.96128 2.57916 16 O -0.93748 2.64878 17 V -0.62668 1.65901 18 V -0.59832 2.16606 19 V -0.54771 1.28641 20 V -0.42055 0.50784 21 V -0.40400 0.56446 22 V -0.32807 0.69565 23 V -0.25811 1.10623 24 V -0.19797 0.23176 25 V -0.19619 0.23110 26 V -0.18772 0.19100 27 V -0.14588 1.23974 28 V -0.11563 1.10747 29 V -0.00978 2.36396 30 V 0.03193 1.85710 31 V 0.03223 1.87308 32 V 0.10572 1.99599 33 V 0.11836 1.84763 34 V 0.17201 2.84525 35 V 0.21449 2.44650 36 V 0.27064 2.11860 37 V 0.31165 2.36438 38 V 0.33092 2.52124 39 V 1.20956 3.93617 40 V 2.63869 1.65346 Orbital energies and kinetic energies (beta): 1 2 1 O -19.81565 29.12839 2 O -10.90425 15.97192 3 O -4.27739 1.75417 4 O -2.92337 2.77952 5 O -2.90760 2.78588 6 O -2.90755 2.78588 7 O -1.69114 2.87666 8 O -1.11652 2.30016 9 O -1.01975 2.72201 10 O -1.01442 3.01112 11 O -1.00691 3.11221 12 O -0.97362 3.52998 13 O -0.97356 3.53843 14 O -0.96242 2.61274 15 O -0.95552 2.62128 16 V -0.81767 2.67792 17 V -0.61129 1.56511 18 V -0.58465 2.07882 19 V -0.53943 1.30929 20 V -0.41550 0.51457 21 V -0.39921 0.57952 22 V -0.31989 0.73215 23 V -0.25440 1.11191 24 V -0.19673 0.22935 25 V -0.19503 0.22732 26 V -0.18538 0.19055 27 V -0.13893 1.25766 28 V -0.10986 1.13276 29 V 0.00890 2.38394 30 V 0.03765 1.86111 31 V 0.03831 1.89145 32 V 0.10844 2.00835 33 V 0.12147 1.85891 34 V 0.17593 2.86704 35 V 0.22699 2.45746 36 V 0.27532 2.18245 37 V 0.31019 2.34631 38 V 0.33897 2.53682 39 V 1.21017 3.93676 40 V 2.64382 1.65555 Total kinetic energy from orbitals= 1.658437205759D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00000 0.00010 0.00003 0.00003 2 C(13) 0.47944 538.97776 192.32066 179.78363 3 O(17) -0.03607 21.86405 7.80164 7.29306 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.222001 -0.033054 0.255055 2 Atom 0.021453 0.100011 -0.121464 3 Atom 0.066553 0.298090 -0.364643 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.141229 0.194069 -0.373634 2 Atom -0.178383 -0.007074 0.008775 3 Atom -0.454191 0.056694 -0.052375 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.2982 6.469 2.308 2.158 0.7743 0.6161 0.1445 1 Ag(107 Bbb -0.2848 6.179 2.205 2.061 -0.5647 0.5696 0.5972 Bcc 0.5830 -12.648 -4.513 -4.219 0.2857 -0.5440 0.7890 Baa -0.1219 -16.361 -5.838 -5.458 0.7743 0.6168 0.1415 2 C(13) Bbb -0.1218 -16.346 -5.833 -5.452 -0.0912 -0.1125 0.9895 Bcc 0.2437 32.707 11.671 10.910 -0.6262 0.7791 0.0309 Baa -0.3722 26.930 9.609 8.983 -0.1598 -0.0312 0.9867 3 O(17) Bbb -0.2845 20.589 7.347 6.868 0.7740 0.6164 0.1448 Bcc 0.6567 -47.519 -16.956 -15.851 -0.6127 0.7868 -0.0744 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:21:17 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: Ag1CONBOp2 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) 1.99659 2 Ag 1 S Val( 5S) 0.06838 3 Ag 1 S Ryd( 6S) 0.00043 4 Ag 1 px Cor( 4p) 1.99927 5 Ag 1 px Val( 5p) 0.00238 6 Ag 1 px Ryd( 6p) 0.00006 7 Ag 1 py Cor( 4p) 1.99861 8 Ag 1 py Val( 5p) 0.00516 9 Ag 1 py Ryd( 6p) 0.00013 10 Ag 1 pz Cor( 4p) 1.99835 11 Ag 1 pz Val( 5p) 0.00505 12 Ag 1 pz Ryd( 6p) 0.00008 13 Ag 1 dxy Val( 4d) 1.95344 14 Ag 1 dxy Ryd( 5d) 0.00010 15 Ag 1 dxz Val( 4d) 1.90584 16 Ag 1 dxz Ryd( 5d) 0.00015 17 Ag 1 dyz Val( 4d) 1.70401 18 Ag 1 dyz Ryd( 5d) 0.00040 19 Ag 1 dx2y2 Val( 4d) 1.97209 20 Ag 1 dx2y2 Ryd( 5d) 0.00007 21 Ag 1 dz2 Val( 4d) 1.90037 22 Ag 1 dz2 Ryd( 5d) 0.00021 23 C 2 S Cor( 1S) 1.99935 24 C 2 S Val( 2S) 1.26917 25 C 2 S Ryd( 3S) 0.01522 26 C 2 px Val( 2p) 0.67694 27 C 2 px Ryd( 3p) 0.00295 28 C 2 py Val( 2p) 0.74142 29 C 2 py Ryd( 3p) 0.00585 30 C 2 pz Val( 2p) 0.67592 31 C 2 pz Ryd( 3p) 0.00235 32 O 3 S Cor( 1S) 1.99988 33 O 3 S Val( 2S) 1.77885 34 O 3 S Ryd( 3S) 0.00426 35 O 3 px Val( 2p) 1.44264 36 O 3 px Ryd( 3p) 0.00048 37 O 3 py Val( 2p) 1.47695 38 O 3 py Ryd( 3p) 0.00052 39 O 3 pz Val( 2p) 1.39528 40 O 3 pz Ryd( 3p) 0.00080 [ 28 electrons found in the effective core potential] WARNING: 3 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 1.48884 35.99281 9.51671 0.00163 45.51116 C 2 0.61082 1.99935 3.36346 0.02637 5.38918 O 3 -0.09966 1.99988 6.09372 0.00607 8.09966 ======================================================================= * Total * 2.00000 39.99204 18.97389 0.03407 59.00000 Natural Population -------------------------------------------------------- Effective Core 28.00000 Core 11.99204 ( 99.9336% of 12) Valence 18.97389 ( 99.8626% of 19) Natural Minimal Basis 58.96593 ( 99.9423% of 59) Natural Rydberg Basis 0.03407 ( 0.0577% of 59) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Ag 1 [core]5S( 0.07)4d( 9.44)5p( 0.01) C 2 [core]2S( 1.27)2p( 2.09)3S( 0.02)3p( 0.01) O 3 [core]2S( 1.78)2p( 4.31) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.4135 0.0636 2. C 0.4135 0.0000 2.5193 3. O 0.0636 2.5193 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Ag 0.4771 2. C 2.9328 3. O 2.5829 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.3594 -0.0051 2. C 0.3594 0.0000 1.3631 3. O -0.0051 1.3631 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Ag 0.3543 2. C 1.7226 3. O 1.3580 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.7344 -0.4653 2. C 0.7344 0.0000 2.9958 3. O -0.4653 2.9958 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Ag 0.2691 2. C 3.7302 3. O 2.5305 *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Ag 1 S Cor( 4S) 0.99886 -4.28554 2 Ag 1 S Val( 5S) 0.05253 -0.49055 3 Ag 1 S Ryd( 6S) 0.00025 0.07861 4 Ag 1 px Cor( 4p) 0.99969 -2.92483 5 Ag 1 px Val( 5p) 0.00171 -0.39506 6 Ag 1 px Ryd( 6p) 0.00003 -0.14856 7 Ag 1 py Cor( 4p) 0.99948 -2.93320 8 Ag 1 py Val( 5p) 0.00384 -0.37137 9 Ag 1 py Ryd( 6p) 0.00007 -0.07756 10 Ag 1 pz Cor( 4p) 0.99955 -2.94344 11 Ag 1 pz Val( 5p) 0.00339 -0.34340 12 Ag 1 pz Ryd( 6p) 0.00005 -0.02868 13 Ag 1 dxy Val( 4d) 0.99381 -0.99720 14 Ag 1 dxy Ryd( 5d) 0.00005 0.14962 15 Ag 1 dxz Val( 4d) 0.99181 -1.00229 16 Ag 1 dxz Ryd( 5d) 0.00006 0.24287 17 Ag 1 dyz Val( 4d) 0.98958 -1.01478 18 Ag 1 dyz Ryd( 5d) 0.00017 0.53617 19 Ag 1 dx2y2 Val( 4d) 0.99457 -0.99648 20 Ag 1 dx2y2 Ryd( 5d) 0.00003 0.10171 21 Ag 1 dz2 Val( 4d) 0.99496 -1.00717 22 Ag 1 dz2 Ryd( 5d) 0.00011 0.26045 23 C 2 S Cor( 1S) 0.99979 -10.84628 24 C 2 S Val( 2S) 0.75390 -0.98016 25 C 2 S Ryd( 3S) 0.01001 0.59999 26 C 2 px Val( 2p) 0.38610 -0.67502 27 C 2 px Ryd( 3p) 0.00148 -0.01806 28 C 2 py Val( 2p) 0.43323 -0.65557 29 C 2 py Ryd( 3p) 0.00301 0.19002 30 C 2 pz Val( 2p) 0.35986 -0.72679 31 C 2 pz Ryd( 3p) 0.00137 0.30905 32 O 3 S Cor( 1S) 0.99994 -19.59004 33 O 3 S Val( 2S) 0.88894 -1.52841 34 O 3 S Ryd( 3S) 0.00228 1.17806 35 O 3 px Val( 2p) 0.71777 -0.87033 36 O 3 px Ryd( 3p) 0.00026 0.22710 37 O 3 py Val( 2p) 0.74708 -0.88857 38 O 3 py Ryd( 3p) 0.00029 0.22367 39 O 3 pz Val( 2p) 0.66977 -0.84384 40 O 3 pz Ryd( 3p) 0.00033 0.26951 [ 14 electrons found in the effective core potential] WARNING: 1 low occupancy (<0.9990e) core orbital found on Ag 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Ag 1 0.47542 17.99758 5.02619 0.00081 23.02458 C 2 0.05124 0.99979 1.93310 0.01587 2.94876 O 3 -0.02666 0.99994 3.02356 0.00315 4.02666 ======================================================================= * Total * 0.50000 19.99731 9.98285 0.01983 30.00000 Natural Population -------------------------------------------------------- Effective Core 14.00000 Core 5.99731 ( 99.9552% of 6) Valence 9.98285 ( 99.8285% of 10) Natural Minimal Basis 29.98017 ( 99.9339% of 30) Natural Rydberg Basis 0.01983 ( 0.0661% of 30) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Ag 1 [core]5S( 0.05)4d( 4.96)5p( 0.01) C 2 [core]2S( 0.75)2p( 1.18)3S( 0.01)3p( 0.01) O 3 [core]2S( 0.89)2p( 2.13) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.0690 0.0122 2. C 0.0690 0.0000 0.6488 3. O 0.0122 0.6488 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Ag 0.0812 2. C 0.7178 3. O 0.6609 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.1752 -0.0023 2. C 0.1752 0.0000 0.6785 3. O -0.0023 0.6785 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Ag 0.1730 2. C 0.8537 3. O 0.6762 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.4672 -0.2302 2. C 0.4672 0.0000 1.5405 3. O -0.2302 1.5405 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Ag 0.2371 2. C 2.0077 3. O 1.3103 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 29.91176 0.08824 6 3 0 7 0 0 0.07 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<0.9990e) core orbital found on Ag 1 -------------------------------------------------------- Effective Core 14.00000 Core 5.99730 ( 99.955% of 6) Valence Lewis 9.91446 ( 99.145% of 10) ================== ============================ Total Lewis 29.91176 ( 99.706% of 30) ----------------------------------------------------- Valence non-Lewis 0.08307 ( 0.277% of 30) Rydberg non-Lewis 0.00517 ( 0.017% of 30) ================== ============================ Total non-Lewis 0.08824 ( 0.294% of 30) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99996) BD ( 1) C 2 - O 3 ( 32.49%) 0.5700* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 -0.0093 0.6163 -0.0074 0.1448 -0.0017 ( 67.51%) 0.8217* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 -0.0043 0.6164 -0.0034 0.1448 -0.0008 2. (0.99922) BD ( 2) C 2 - O 3 ( 32.81%) 0.5728* C 2 s( 5.68%)p16.62( 94.32%) -0.0001 -0.2338 0.0458 -0.4565 0.0203 0.3947 -0.0271 0.7602 0.0067 ( 67.19%) 0.8197* O 3 s( 9.86%)p 9.14( 90.14%) 0.0000 -0.3129 0.0273 0.0993 -0.0024 -0.3323 0.0036 0.8838 -0.0025 3. (0.99803) BD ( 3) C 2 - O 3 ( 32.50%) 0.5701* C 2 s( 26.43%)p 2.78( 73.57%) 0.0001 0.4982 -0.1270 0.2986 -0.0319 -0.5187 0.0425 0.6120 -0.0106 ( 67.50%) 0.8216* O 3 s( 24.71%)p 3.05( 75.29%) 0.0000 0.4956 -0.0382 -0.5148 0.0061 0.5434 -0.0067 0.4388 -0.0045 4. (0.99885) 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 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 0.0000 0.0007 0.0000 -0.0009 0.0000 -0.0004 0.0000 -0.0003 0.0000 5. (0.99968) 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 -0.0006 0.0000 0.0007 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 6. (0.99948) CR ( 3)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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 -0.0002 0.0000 0.0008 0.0000 0.0005 0.0000 0.0004 0.0000 7. (0.99955) 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 -0.0003 0.0000 0.0003 0.0000 -0.0004 0.0000 -0.0001 0.0000 0.0000 0.0000 8. (0.99979) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 9. (0.99994) CR ( 1) O 3 s(100.00%) 1.0000 0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 10. (1.00000) LP ( 1)Ag 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 -0.0001 0.0000 0.0000 -0.0011 0.0001 0.0000 -0.0012 0.0002 0.0000 -0.0006 0.0001 -0.1181 0.0007 0.3069 -0.0022 0.5303 -0.0031 -0.7409 0.0031 0.2485 -0.0017 11. (1.00000) LP ( 2)Ag 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0003 0.0000 0.0000 -0.0012 0.0002 0.0000 0.0005 -0.0001 0.0000 0.0012 -0.0001 0.7573 -0.0033 0.5574 -0.0032 -0.1252 0.0006 -0.0819 0.0004 -0.3057 0.0024 12. (0.99775) LP ( 3)Ag 1 s( 0.41%)p 0.09( 0.04%)d99.99( 99.55%) 0.0003 0.0643 0.0030 0.0000 0.0105 0.0004 0.0000 -0.0148 -0.0012 0.0002 0.0068 0.0029 -0.1255 -0.0009 -0.1599 0.0007 0.5177 -0.0019 0.0469 -0.0005 -0.8270 0.0019 13. (0.98895) LP ( 4)Ag 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 0.0000 0.0000 0.0000 -0.0005 0.0085 -0.0009 -0.0004 0.0068 -0.0007 -0.0001 0.0016 -0.0002 -0.2519 -0.0006 0.6174 0.0011 0.3679 0.0005 0.6211 0.0018 0.1845 0.0003 14. (0.98548) LP ( 5)Ag 1 s( 0.29%)p 0.07( 0.02%)d99.99( 99.69%) 0.0015 0.0541 0.0031 0.0008 0.0003 0.0015 -0.0011 -0.0035 -0.0025 0.0005 0.0134 0.0024 0.5768 0.0010 -0.4326 0.0005 0.5436 -0.0016 0.2368 0.0000 0.3542 0.0029 15. (0.05316) LP*( 6)Ag 1 s( 85.53%)p 0.16( 13.64%)d 0.01( 0.83%) 0.0000 0.9248 0.0087 0.0000 0.1489 0.0023 0.0000 -0.2423 -0.0013 0.0000 0.2356 -0.0069 -0.0233 -0.0042 0.0342 0.0092 -0.0642 -0.0203 -0.0161 -0.0042 0.0361 0.0182 16. (0.00118) LP*( 7)Ag 1 s( 18.38%)p 4.04( 74.35%)d 0.40( 7.27%) 0.0000 -0.1698 0.3937 0.0000 0.5159 0.1168 0.0000 -0.5884 -0.1807 0.0000 -0.2528 0.1449 0.0062 0.1558 -0.0025 -0.1111 0.0027 0.1774 0.0020 0.0670 0.0048 0.0053 17. (0.00036) LP*( 8)Ag 1 s( 8.54%)p 5.02( 42.84%)d 5.70( 48.63%) 0.0000 0.2240 -0.1876 0.0000 -0.0245 -0.1349 0.0000 0.1704 0.1626 0.0000 -0.5944 0.0287 0.0008 -0.0141 0.0011 -0.2500 -0.0028 0.4899 -0.0003 0.0777 0.0038 -0.4213 18. (0.00008) LP*( 9)Ag 1 s( 40.91%)p 1.21( 49.44%)d 0.24( 9.66%) 19. (0.94867) LP ( 1) C 2 s( 69.22%)p 0.44( 30.78%) -0.0002 0.8306 0.0480 -0.3121 -0.0213 0.4283 0.0349 -0.1550 -0.0351 20. (0.99640) LP ( 1) O 3 s( 65.67%)p 0.52( 34.33%) -0.0002 0.8101 0.0231 0.3537 0.0065 -0.4613 -0.0081 0.0729 -0.0004 21. (0.00005) RY*( 1)Ag 1 s( 0.00%)p 1.00( 79.89%)d 0.25( 20.11%) 22. (0.00000) RY*( 2)Ag 1 s( 17.56%)p 4.69( 82.31%)d 0.01( 0.13%) 23. (0.00000) RY*( 3)Ag 1 s( 13.75%)p 6.22( 85.55%)d 0.05( 0.70%) 24. (0.00000) RY*( 4)Ag 1 s( 5.38%)p17.50( 94.12%)d 0.09( 0.50%) 25. (0.00000) RY*( 5)Ag 1 s( 0.28%)p11.43( 3.21%)d99.99( 96.50%) 26. (0.00000) RY*( 6)Ag 1 s( 1.65%)p 3.48( 5.74%)d56.24( 92.62%) 27. (0.00001) RY*( 7)Ag 1 s( 5.92%)p 6.31( 37.37%)d 9.58( 56.71%) 28. (0.00000) RY*( 8)Ag 1 s( 0.02%)p99.99( 19.75%)d99.99( 80.23%) 29. (0.00001) RY*( 9)Ag 1 s( 1.38%)p 8.51( 11.72%)d63.13( 86.91%) 30. (0.00297) RY*( 1) C 2 s( 71.64%)p 0.40( 28.36%) 0.0000 0.0684 0.8436 0.0729 0.3026 -0.1017 -0.4045 0.0433 0.1046 31. (0.00117) RY*( 2) C 2 s( 26.81%)p 2.73( 73.19%) 0.0000 -0.0472 0.5156 0.0245 -0.4788 -0.0370 0.6605 0.0269 -0.2525 32. (0.00005) RY*( 3) C 2 s( 0.23%)p99.99( 99.77%) 33. (0.00002) RY*( 4) C 2 s( 0.00%)p 1.00(100.00%) 34. (0.00077) RY*( 1) O 3 s( 30.33%)p 2.30( 69.67%) 0.0000 0.0143 0.5506 -0.0189 -0.4351 0.0241 0.4096 -0.0020 0.5820 35. (0.00010) RY*( 2) O 3 s( 0.59%)p99.99( 99.41%) 0.0000 0.0088 0.0765 -0.0019 -0.3309 0.0031 0.5880 -0.0033 -0.7341 36. (0.00003) RY*( 3) O 3 s( 0.00%)p 1.00(100.00%) 37. (0.00000) RY*( 4) O 3 s( 68.83%)p 0.45( 31.17%) 38. (0.01119) BD*( 1) C 2 - O 3 ( 67.51%) 0.8217* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 -0.0093 0.6163 -0.0074 0.1448 -0.0017 ( 32.49%) -0.5700* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 -0.0043 0.6164 -0.0034 0.1448 -0.0008 39. (0.01175) BD*( 2) C 2 - O 3 ( 67.19%) 0.8197* C 2 s( 5.68%)p16.62( 94.32%) -0.0001 -0.2338 0.0458 -0.4565 0.0203 0.3947 -0.0271 0.7602 0.0067 ( 32.81%) -0.5728* O 3 s( 9.86%)p 9.14( 90.14%) 0.0000 -0.3129 0.0273 0.0993 -0.0024 -0.3323 0.0036 0.8838 -0.0025 40. (0.00536) BD*( 3) C 2 - O 3 ( 67.50%) 0.8216* C 2 s( 26.43%)p 2.78( 73.57%) 0.0001 0.4982 -0.1270 0.2986 -0.0319 -0.5187 0.0425 0.6120 -0.0106 ( 32.50%) -0.5701* O 3 s( 24.71%)p 3.05( 75.29%) 0.0000 0.4956 -0.0382 -0.5148 0.0061 0.5434 -0.0067 0.4388 -0.0045 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) C 2 - O 3 82.9 307.5 81.7 38.5 90.0 81.7 38.5 90.0 2. BD ( 2) C 2 - O 3 82.9 307.5 143.4 319.9 61.3 158.8 106.4 63.2 3. BD ( 3) C 2 - O 3 82.9 307.5 42.2 299.3 41.3 59.6 133.5 37.9 19. LP ( 1) C 2 -- -- 108.4 125.7 -- -- -- -- 20. LP ( 1) O 3 -- -- 83.0 307.5 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol (Intermolecular threshold: 0.03 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 12. LP ( 3)Ag 1 / 15. LP*( 6)Ag 1 0.41 0.63 0.021 15. LP*( 6)Ag 1 / 16. LP*( 7)Ag 1 2.46 0.34 0.156 15. LP*( 6)Ag 1 / 17. LP*( 8)Ag 1 2.69 0.47 0.193 15. LP*( 6)Ag 1 / 18. LP*( 9)Ag 1 4.76 0.78 0.333 15. LP*( 6)Ag 1 / 25. RY*( 5)Ag 1 0.29 0.51 0.067 from unit 1 to unit 2 4. CR ( 1)Ag 1 / 30. RY*( 1) C 2 0.15 4.32 0.032 4. CR ( 1)Ag 1 / 31. RY*( 2) C 2 0.06 5.37 0.023 4. CR ( 1)Ag 1 / 32. RY*( 3) C 2 0.06 4.35 0.020 4. CR ( 1)Ag 1 / 39. BD*( 2) C 2 - O 3 0.27 3.88 0.041 4. CR ( 1)Ag 1 / 40. BD*( 3) C 2 - O 3 2.03 4.14 0.116 5. CR ( 2)Ag 1 / 38. BD*( 1) C 2 - O 3 0.16 2.35 0.025 5. CR ( 2)Ag 1 / 39. BD*( 2) C 2 - O 3 0.17 2.52 0.026 5. CR ( 2)Ag 1 / 40. BD*( 3) C 2 - O 3 0.07 2.78 0.017 6. CR ( 3)Ag 1 / 38. BD*( 1) C 2 - O 3 0.10 2.36 0.020 6. CR ( 3)Ag 1 / 39. BD*( 2) C 2 - O 3 0.26 2.52 0.033 6. CR ( 3)Ag 1 / 40. BD*( 3) C 2 - O 3 0.23 2.78 0.032 7. CR ( 4)Ag 1 / 30. RY*( 1) C 2 0.05 2.97 0.016 7. CR ( 4)Ag 1 / 40. BD*( 3) C 2 - O 3 0.43 2.79 0.044 12. LP ( 3)Ag 1 / 30. RY*( 1) C 2 0.32 1.05 0.023 12. LP ( 3)Ag 1 / 31. RY*( 2) C 2 0.95 2.10 0.057 12. LP ( 3)Ag 1 / 32. RY*( 3) C 2 0.05 1.08 0.010 12. LP ( 3)Ag 1 / 39. BD*( 2) C 2 - O 3 0.34 0.61 0.018 12. LP ( 3)Ag 1 / 40. BD*( 3) C 2 - O 3 0.56 0.87 0.028 13. LP ( 4)Ag 1 / 33. RY*( 4) C 2 0.09 0.88 0.011 13. LP ( 4)Ag 1 / 38. BD*( 1) C 2 - O 3 3.07 0.43 0.046 14. LP ( 5)Ag 1 / 30. RY*( 1) C 2 0.32 1.05 0.023 14. LP ( 5)Ag 1 / 31. RY*( 2) C 2 0.57 2.10 0.044 14. LP ( 5)Ag 1 / 32. RY*( 3) C 2 0.24 1.08 0.021 14. LP ( 5)Ag 1 / 34. RY*( 1) O 3 0.03 1.53 0.008 14. LP ( 5)Ag 1 / 39. BD*( 2) C 2 - O 3 2.50 0.61 0.049 14. LP ( 5)Ag 1 / 40. BD*( 3) C 2 - O 3 0.28 0.87 0.020 15. LP*( 6)Ag 1 / 31. RY*( 2) C 2 1.59 1.47 0.262 15. LP*( 6)Ag 1 / 32. RY*( 3) C 2 1.24 0.45 0.129 15. LP*( 6)Ag 1 / 34. RY*( 1) O 3 0.04 0.91 0.032 15. LP*( 6)Ag 1 / 35. RY*( 2) O 3 0.16 0.64 0.056 15. LP*( 6)Ag 1 / 37. RY*( 4) O 3 0.03 1.27 0.034 15. LP*( 6)Ag 1 / 40. BD*( 3) C 2 - O 3 0.67 0.24 0.066 from unit 2 to unit 1 2. BD ( 2) C 2 - O 3 / 15. LP*( 6)Ag 1 0.38 0.79 0.022 2. BD ( 2) C 2 - O 3 / 16. LP*( 7)Ag 1 0.29 1.13 0.023 3. BD ( 3) C 2 - O 3 / 16. LP*( 7)Ag 1 0.30 1.43 0.026 3. BD ( 3) C 2 - O 3 / 17. LP*( 8)Ag 1 0.16 1.56 0.020 8. CR ( 1) C 2 / 15. LP*( 6)Ag 1 0.68 10.46 0.109 8. CR ( 1) C 2 / 17. LP*( 8)Ag 1 0.07 10.92 0.034 8. CR ( 1) C 2 / 27. RY*( 7)Ag 1 0.03 10.86 0.024 19. LP ( 1) C 2 / 15. LP*( 6)Ag 1 24.09 0.68 0.162 19. LP ( 1) C 2 / 16. LP*( 7)Ag 1 0.98 1.02 0.041 19. LP ( 1) C 2 / 17. LP*( 8)Ag 1 1.23 1.15 0.049 19. LP ( 1) C 2 / 18. LP*( 9)Ag 1 2.30 1.46 0.075 19. LP ( 1) C 2 / 24. RY*( 4)Ag 1 0.03 0.90 0.006 19. LP ( 1) C 2 / 25. RY*( 5)Ag 1 0.14 1.19 0.017 20. LP ( 1) O 3 / 15. LP*( 6)Ag 1 0.18 0.91 0.017 20. LP ( 1) O 3 / 17. LP*( 8)Ag 1 0.06 1.37 0.011 within unit 2 8. CR ( 1) C 2 / 35. RY*( 2) O 3 0.31 11.10 0.074 8. CR ( 1) C 2 / 39. BD*( 2) C 2 - O 3 0.44 10.44 0.086 9. CR ( 1) O 3 / 30. RY*( 1) C 2 1.23 19.62 0.197 19. LP ( 1) C 2 / 31. RY*( 2) C 2 1.16 2.15 0.065 19. LP ( 1) C 2 / 32. RY*( 3) C 2 0.43 1.13 0.029 19. LP ( 1) C 2 / 34. RY*( 1) O 3 0.50 1.59 0.037 20. LP ( 1) O 3 / 30. RY*( 1) C 2 2.14 1.33 0.067 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Ag) 4. CR ( 1)Ag 1 0.99885 -4.28557 40(r),39(r),30(r),31(r) 32(r) 5. CR ( 2)Ag 1 0.99968 -2.92484 39(r),38(r),40(r) 6. CR ( 3)Ag 1 0.99948 -2.93321 39(r),40(r),38(r) 7. CR ( 4)Ag 1 0.99955 -2.94344 40(r),30(r) 10. LP ( 1)Ag 1 1.00000 -0.98740 11. LP ( 2)Ag 1 1.00000 -0.98739 12. LP ( 3)Ag 1 0.99775 -1.02102 31(r),40(r),15(g),39(r) 30(r),32(r) 13. LP ( 4)Ag 1 0.98895 -1.00541 38(r),33(r) 14. LP ( 5)Ag 1 0.98548 -1.01688 39(r),31(r),30(r),40(r) 32(r),34(r) 15. LP*( 6)Ag 1 0.05316 -0.38797 16. LP*( 7)Ag 1 0.00118 -0.05219 17. LP*( 8)Ag 1 0.00036 0.07710 18. LP*( 9)Ag 1 0.00008 0.38991 21. RY*( 1)Ag 1 0.00005 -0.31211 22. RY*( 2)Ag 1 0.00000 -0.18094 23. RY*( 3)Ag 1 0.00000 -0.17685 24. RY*( 4)Ag 1 0.00000 -0.16651 25. RY*( 5)Ag 1 0.00000 0.12409 26. RY*( 6)Ag 1 0.00000 0.09059 27. RY*( 7)Ag 1 0.00001 0.01448 28. RY*( 8)Ag 1 0.00000 -0.01536 29. RY*( 9)Ag 1 0.00001 0.11026 ------------------------------- Total Lewis 22.96974 ( 99.7618%) Valence non-Lewis 0.05477 ( 0.2379%) Rydberg non-Lewis 0.00006 ( 0.0003%) ------------------------------- Total unit 1 23.02458 (100.0000%) Charge unit 1 0.47542 Molecular unit 2 (CO) 1. BD ( 1) C 2 - O 3 0.99996 -0.97715 2. BD ( 2) C 2 - O 3 0.99922 -1.18032 15(r),16(r) 3. BD ( 3) C 2 - O 3 0.99803 -1.48039 16(r),17(r) 8. CR ( 1) C 2 0.99979 -10.84644 15(r),39(g),35(v),17(r) 27(r) 9. CR ( 1) O 3 0.99994 -19.59054 30(v) 19. LP ( 1) C 2 0.94867 -1.06971 15(r),18(r),17(r),31(g) 16(r),34(v),32(g),25(r) 24(r) 20. LP ( 1) O 3 0.99640 -1.29485 30(v),15(r),17(r) 30. RY*( 1) C 2 0.00297 0.03098 31. RY*( 2) C 2 0.00117 1.08350 32. RY*( 3) C 2 0.00005 0.06317 33. RY*( 4) C 2 0.00002 -0.12388 34. RY*( 1) O 3 0.00077 0.51774 35. RY*( 2) O 3 0.00010 0.25438 36. RY*( 3) O 3 0.00003 0.24136 37. RY*( 4) O 3 0.00000 0.87935 38. BD*( 1) C 2 - O 3 0.01119 -0.57510 39. BD*( 2) C 2 - O 3 0.01175 -0.40892 40. BD*( 3) C 2 - O 3 0.00536 -0.14886 ------------------------------- Total Lewis 6.94202 ( 99.5212%) Valence non-Lewis 0.02829 ( 0.4056%) Rydberg non-Lewis 0.00511 ( 0.0732%) ------------------------------- Total unit 2 6.97542 (100.0000%) Charge unit 2 0.02458 Sorting of NBOs: 9 8 4 7 6 5 3 20 2 19 Sorting of NBOs: 12 14 13 10 11 1 38 39 15 21 Sorting of NBOs: 22 23 24 40 33 16 28 27 30 32 Sorting of NBOs: 17 26 29 25 36 35 18 34 37 31 Reordering of NBOs for storage: 9 8 4 7 6 5 3 20 2 19 Reordering of NBOs for storage: 12 14 13 10 11 1 38 39 15 40 Reordering of NBOs for storage: 16 17 18 21 22 23 24 33 28 27 Reordering of NBOs for storage: 30 32 26 29 25 36 35 34 37 31 Labels of output orbitals: CR CR CR CR CR CR BD LP BD LP LP LP LP LP LP BD BD* BD* LP* BD* Labels of output orbitals: LP* LP* 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) 0.99772 -4.26205 2 Ag 1 S Val( 5S) 0.01585 -0.48020 3 Ag 1 S Ryd( 6S) 0.00019 0.07992 4 Ag 1 px Cor( 4p) 0.99958 -2.90791 5 Ag 1 px Val( 5p) 0.00067 -0.39090 6 Ag 1 px Ryd( 6p) 0.00003 -0.14765 7 Ag 1 py Cor( 4p) 0.99913 -2.90968 8 Ag 1 py Val( 5p) 0.00132 -0.36707 9 Ag 1 py Ryd( 6p) 0.00006 -0.07652 10 Ag 1 pz Cor( 4p) 0.99880 -2.91001 11 Ag 1 pz Val( 5p) 0.00166 -0.33756 12 Ag 1 pz Ryd( 6p) 0.00004 -0.02730 13 Ag 1 dxy Val( 4d) 0.95964 -0.97846 14 Ag 1 dxy Ryd( 5d) 0.00005 0.15558 15 Ag 1 dxz Val( 4d) 0.91402 -0.97666 16 Ag 1 dxz Ryd( 5d) 0.00009 0.24911 17 Ag 1 dyz Val( 4d) 0.71444 -0.95071 18 Ag 1 dyz Ryd( 5d) 0.00023 0.54733 19 Ag 1 dx2y2 Val( 4d) 0.97751 -0.98116 20 Ag 1 dx2y2 Ryd( 5d) 0.00004 0.10735 21 Ag 1 dz2 Val( 4d) 0.90541 -0.98055 22 Ag 1 dz2 Ryd( 5d) 0.00011 0.26676 23 C 2 S Cor( 1S) 0.99956 -10.83748 24 C 2 S Val( 2S) 0.51527 -0.93066 25 C 2 S Ryd( 3S) 0.00521 0.61311 26 C 2 px Val( 2p) 0.29084 -0.63600 27 C 2 px Ryd( 3p) 0.00146 -0.01280 28 C 2 py Val( 2p) 0.30819 -0.61218 29 C 2 py Ryd( 3p) 0.00284 0.19531 30 C 2 pz Val( 2p) 0.31606 -0.70052 31 C 2 pz Ryd( 3p) 0.00098 0.31312 32 O 3 S Cor( 1S) 0.99993 -19.59075 33 O 3 S Val( 2S) 0.88991 -1.53173 34 O 3 S Ryd( 3S) 0.00198 1.17887 35 O 3 px Val( 2p) 0.72486 -0.87096 36 O 3 px Ryd( 3p) 0.00023 0.22749 37 O 3 py Val( 2p) 0.72987 -0.88160 38 O 3 py Ryd( 3p) 0.00024 0.22536 39 O 3 pz Val( 2p) 0.72551 -0.85890 40 O 3 pz Ryd( 3p) 0.00047 0.26716 [ 14 electrons found in the effective core potential] WARNING: 2 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 1.01343 17.99523 4.49052 0.00082 22.48657 C 2 0.55958 0.99956 1.43036 0.01050 2.44042 O 3 -0.07301 0.99993 3.07016 0.00292 4.07301 ======================================================================= * Total * 1.50000 19.99472 8.99104 0.01424 29.00000 Natural Population -------------------------------------------------------- Effective Core 14.00000 Core 5.99472 ( 99.9120% of 6) Valence 8.99104 ( 99.9004% of 9) Natural Minimal Basis 28.98576 ( 99.9509% of 29) Natural Rydberg Basis 0.01424 ( 0.0491% of 29) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Ag 1 [core]5S( 0.02)4d( 4.47) C 2 [core]2S( 0.52)2p( 0.92)3S( 0.01)3p( 0.01) O 3 [core]2S( 0.89)2p( 2.18) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.2430 0.0339 2. C 0.2430 0.0000 0.6222 3. O 0.0339 0.6222 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Ag 0.2769 2. C 0.8652 3. O 0.6561 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.1842 -0.0028 2. C 0.1842 0.0000 0.6846 3. O -0.0028 0.6846 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Ag 0.1814 2. C 0.8688 3. O 0.6818 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.2671 -0.2351 2. C 0.2671 0.0000 1.4553 3. O -0.2351 1.4553 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Ag 0.0320 2. C 1.7225 3. O 1.2202 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 28.91091 0.08909 6 4 0 5 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 2 low occupancy (<0.9990e) core orbitals found on Ag 1 -------------------------------------------------------- Effective Core 14.00000 Core 5.99471 ( 99.912% of 6) Valence Lewis 8.91619 ( 99.069% of 9) ================== ============================ Total Lewis 28.91091 ( 99.693% of 29) ----------------------------------------------------- Valence non-Lewis 0.08593 ( 0.296% of 29) Rydberg non-Lewis 0.00316 ( 0.011% of 29) ================== ============================ Total non-Lewis 0.08909 ( 0.307% of 29) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.98120) BD ( 1)Ag 1 - C 2 ( 49.80%) 0.7057*Ag 1 s( 3.17%)p 0.18( 0.56%)d30.34( 96.27%) 0.0000 0.1781 -0.0048 0.0000 0.0265 -0.0012 0.0000 -0.0456 0.0027 0.0000 0.0527 -0.0053 -0.2646 -0.0054 0.3925 0.0082 -0.7339 -0.0149 -0.1837 -0.0038 0.4073 0.0076 ( 50.20%) 0.7085* C 2 s( 45.60%)p 1.19( 54.40%) -0.0001 0.6729 0.0568 -0.4062 -0.0108 0.5661 0.0212 -0.2384 -0.0325 2. (0.99995) BD ( 1) C 2 - O 3 ( 28.03%) 0.5294* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7739 -0.0138 0.6163 -0.0110 0.1448 -0.0026 ( 71.97%) 0.8483* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 -0.0014 0.6164 -0.0011 0.1448 -0.0003 3. (0.99887) BD ( 2) C 2 - O 3 ( 29.35%) 0.5418* C 2 s( 13.37%)p 6.48( 86.63%) 0.0000 0.3601 -0.0640 -0.0911 -0.0172 -0.1017 0.0254 0.9200 -0.0161 ( 70.65%) 0.8405* O 3 s( 2.91%)p33.32( 97.09%) 0.0000 0.1700 -0.0151 -0.3706 0.0004 0.2598 -0.0005 0.8752 -0.0002 4. (0.98749) BD ( 3) C 2 - O 3 ( 32.80%) 0.5727* C 2 s( 41.81%)p 1.39( 58.19%) -0.0001 0.6394 -0.0965 0.4723 -0.0416 -0.5294 0.0557 -0.2712 -0.0150 ( 67.20%) 0.8198* O 3 s( 22.87%)p 3.37( 77.13%) 0.0000 0.4763 -0.0420 -0.4142 0.0000 0.6269 -0.0004 -0.4547 0.0019 5. (0.99772) 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 -0.0004 0.0000 0.0002 0.0000 -0.0001 0.0000 -0.0001 0.0000 -0.0006 0.0000 6. (0.99958) 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 -0.0004 0.0000 0.0005 0.0000 0.0002 0.0000 0.0003 0.0000 -0.0003 0.0000 7. (0.99912) 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 0.0001 0.0000 0.0002 0.0000 0.0004 0.0000 0.0006 0.0000 8. (0.99880) CR ( 4)Ag 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 9. (0.99956) CR ( 1) C 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.99993) CR ( 1) O 3 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 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 0.0001 0.0000 0.0000 0.0011 -0.0001 0.0000 0.0012 -0.0002 0.0000 0.0005 -0.0001 0.1003 -0.0005 -0.3237 0.0018 -0.5292 0.0024 0.7388 -0.0024 -0.2435 0.0013 12. (1.00000) LP ( 2)Ag 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0004 -0.0001 0.0000 -0.0012 0.0002 0.0000 0.0006 -0.0001 0.0000 0.0012 -0.0001 0.7561 -0.0025 0.5518 -0.0025 -0.1376 0.0005 -0.0640 0.0003 -0.3174 0.0020 13. (0.99001) LP ( 3)Ag 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 0.0007 0.0043 0.0007 0.0006 -0.0056 0.0010 -0.0007 0.0055 -0.0013 0.0000 0.0067 0.0000 0.5310 0.0025 -0.2296 -0.0006 0.0899 -0.0001 0.1540 0.0006 0.7958 0.0035 14. (0.98874) LP ( 4)Ag 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 0.0000 0.0000 0.0000 -0.0006 0.0080 -0.0009 -0.0004 0.0064 -0.0007 -0.0001 0.0015 -0.0002 -0.2524 -0.0013 0.6148 0.0028 0.3650 0.0016 0.6256 0.0034 0.1835 0.0008 15. (0.00410) LP*( 5)Ag 1 s( 80.16%)p 0.19( 15.52%)d 0.05( 4.32%) 0.0000 0.8709 -0.2075 0.0000 -0.1298 -0.0708 0.0000 0.0860 0.1084 0.0000 0.3277 -0.0829 0.0421 -0.0786 -0.0677 0.0431 0.1282 -0.0655 0.0311 -0.0298 -0.0762 -0.0207 16. (0.00039) LP*( 6)Ag 1 s( 8.49%)p 5.00( 42.45%)d 5.78( 49.05%) 0.0000 0.2858 -0.0570 0.0000 0.2601 -0.0828 0.0000 -0.1981 0.0912 0.0000 -0.5472 0.0544 0.0108 0.0594 -0.0111 -0.2788 0.0193 0.5189 0.0058 0.1006 -0.0059 -0.3595 17. (0.00008) LP*( 7)Ag 1 s( 1.76%)p52.06( 91.39%)d 3.91( 6.86%) 18. (0.00004) LP*( 8)Ag 1 s( 41.68%)p 1.07( 44.55%)d 0.33( 13.77%) 19. (0.96993) LP ( 1) O 3 s( 74.44%)p 0.34( 25.56%) 0.0001 0.8626 0.0190 0.3019 0.0089 -0.3976 -0.0112 0.0786 -0.0003 20. (0.00005) RY*( 1)Ag 1 s( 2.01%)p41.02( 82.50%)d 7.70( 15.49%) 21. (0.00000) RY*( 2)Ag 1 s( 24.60%)p 3.05( 75.12%)d 0.01( 0.28%) 22. (0.00000) RY*( 3)Ag 1 s( 6.11%)p14.63( 89.40%)d 0.74( 4.49%) 23. (0.00000) RY*( 4)Ag 1 s( 7.16%)p12.93( 92.64%)d 0.03( 0.20%) 24. (0.00000) RY*( 5)Ag 1 s( 0.43%)p 3.38( 1.45%)d99.99( 98.12%) 25. (0.00000) RY*( 6)Ag 1 s( 13.07%)p 1.31( 17.18%)d 5.34( 69.76%) 26. (0.00000) RY*( 7)Ag 1 s( 9.20%)p 3.13( 28.82%)d 6.74( 61.98%) 27. (0.00000) RY*( 8)Ag 1 s( 0.17%)p73.85( 12.83%)d99.99( 86.99%) 28. (0.00000) RY*( 9)Ag 1 s( 1.99%)p 2.80( 5.58%)d46.43( 92.43%) 29. (0.00212) RY*( 1) C 2 s( 27.11%)p 2.69( 72.89%) 0.0000 0.0910 0.5127 0.0491 0.4976 -0.0682 -0.6657 0.0281 0.1740 30. (0.00005) RY*( 2) C 2 s( 2.32%)p42.09( 97.68%) 31. (0.00001) RY*( 3) C 2 s( 21.93%)p 3.56( 78.07%) 32. (0.00001) RY*( 4) C 2 s( 47.85%)p 1.09( 52.15%) 33. (0.00082) RY*( 1) O 3 s( 19.97%)p 4.01( 80.03%) 0.0000 0.0082 0.4468 -0.0104 -0.3800 0.0134 0.3005 -0.0017 0.7519 34. (0.00007) RY*( 2) O 3 s( 2.06%)p47.50( 97.94%) 35. (0.00003) RY*( 3) O 3 s( 0.00%)p 1.00(100.00%) 36. (0.00000) RY*( 4) O 3 s( 77.76%)p 0.29( 22.24%) 37. (0.03834) BD*( 1)Ag 1 - C 2 ( 50.20%) 0.7085*Ag 1 s( 3.17%)p 0.18( 0.56%)d30.34( 96.27%) 0.0000 0.1781 -0.0048 0.0000 0.0265 -0.0012 0.0000 -0.0456 0.0027 0.0000 0.0527 -0.0053 -0.2646 -0.0054 0.3925 0.0082 -0.7339 -0.0149 -0.1837 -0.0038 0.4073 0.0076 ( 49.80%) -0.7057* C 2 s( 45.60%)p 1.19( 54.40%) -0.0001 0.6729 0.0568 -0.4062 -0.0108 0.5661 0.0212 -0.2384 -0.0325 38. (0.01142) BD*( 1) C 2 - O 3 ( 71.97%) 0.8483* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7739 -0.0138 0.6163 -0.0110 0.1448 -0.0026 ( 28.03%) -0.5294* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 -0.0014 0.6164 -0.0011 0.1448 -0.0003 39. (0.00862) BD*( 2) C 2 - O 3 ( 70.65%) 0.8405* C 2 s( 13.37%)p 6.48( 86.63%) 0.0000 0.3601 -0.0640 -0.0911 -0.0172 -0.1017 0.0254 0.9200 -0.0161 ( 29.35%) -0.5418* O 3 s( 2.91%)p33.32( 97.09%) 0.0000 0.1700 -0.0151 -0.3706 0.0004 0.2598 -0.0005 0.8752 -0.0002 40. (0.02293) BD*( 3) C 2 - O 3 ( 67.20%) 0.8198* C 2 s( 41.81%)p 1.39( 58.19%) -0.0001 0.6394 -0.0965 0.4723 -0.0416 -0.5294 0.0557 -0.2712 -0.0150 ( 32.80%) -0.5727* O 3 s( 22.87%)p 3.37( 77.13%) 0.0000 0.4763 -0.0420 -0.4142 0.0000 0.6269 -0.0004 -0.4547 0.0019 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 -- -- -- 110.6 125.4 26.1 2. BD ( 1) C 2 - O 3 82.9 307.5 81.7 38.5 90.0 81.7 38.5 90.0 3. BD ( 2) C 2 - O 3 82.9 307.5 8.3 215.2 83.3 27.3 145.0 71.0 4. BD ( 3) C 2 - O 3 82.9 307.5 114.1 312.3 31.5 121.1 123.5 24.3 19. LP ( 1) O 3 -- -- 81.3 307.3 -- -- -- -- The molecular units found in the alpha and beta manifolds are inequivalent. For labelling purposes, the molecular units of the beta system will be used. 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 / 29. RY*( 1) C 2 0.29 1.05 0.022 1. BD ( 1)Ag 1 - C 2 / 33. RY*( 1) O 3 1.12 1.52 0.053 1. BD ( 1)Ag 1 - C 2 / 36. RY*( 4) O 3 0.32 2.05 0.033 1. BD ( 1)Ag 1 - C 2 / 39. BD*( 2) C 2 - O 3 0.60 0.58 0.024 1. BD ( 1)Ag 1 - C 2 / 40. BD*( 3) C 2 - O 3 11.52 1.01 0.136 3. BD ( 2) C 2 - O 3 / 16. LP*( 6)Ag 1 0.33 1.17 0.025 3. BD ( 2) C 2 - O 3 / 39. BD*( 2) C 2 - O 3 0.28 0.55 0.016 3. BD ( 2) C 2 - O 3 / 40. BD*( 3) C 2 - O 3 0.51 0.99 0.029 4. BD ( 3) C 2 - O 3 / 15. LP*( 5)Ag 1 0.95 1.35 0.045 4. BD ( 3) C 2 - O 3 / 29. RY*( 1) C 2 0.36 1.52 0.030 4. BD ( 3) C 2 - O 3 / 37. BD*( 1)Ag 1 - C 2 0.34 0.82 0.021 4. BD ( 3) C 2 - O 3 / 39. BD*( 2) C 2 - O 3 0.39 1.05 0.026 5. CR ( 1)Ag 1 / 37. BD*( 1)Ag 1 - C 2 3.40 3.53 0.141 5. CR ( 1)Ag 1 / 39. BD*( 2) C 2 - O 3 1.56 3.76 0.097 7. CR ( 3)Ag 1 / 37. BD*( 1)Ag 1 - C 2 0.77 2.18 0.053 7. CR ( 3)Ag 1 / 39. BD*( 2) C 2 - O 3 0.37 2.41 0.038 8. CR ( 4)Ag 1 / 37. BD*( 1)Ag 1 - C 2 1.53 2.18 0.074 9. CR ( 1) C 2 / 34. RY*( 2) O 3 0.40 11.09 0.084 9. CR ( 1) C 2 / 37. BD*( 1)Ag 1 - C 2 2.62 10.10 0.210 10. CR ( 1) O 3 / 29. RY*( 1) C 2 1.49 19.56 0.216 10. CR ( 1) O 3 / 37. BD*( 1)Ag 1 - C 2 0.41 18.86 0.113 13. LP ( 3)Ag 1 / 39. BD*( 2) C 2 - O 3 1.05 0.49 0.029 13. LP ( 3)Ag 1 / 40. BD*( 3) C 2 - O 3 1.14 0.92 0.041 14. LP ( 4)Ag 1 / 38. BD*( 1) C 2 - O 3 3.17 0.44 0.047 19. LP ( 1) O 3 / 29. RY*( 1) C 2 1.94 1.32 0.065 19. LP ( 1) O 3 / 37. BD*( 1)Ag 1 - C 2 4.04 0.61 0.063 19. LP ( 1) O 3 / 39. BD*( 2) C 2 - O 3 0.41 0.84 0.024 19. LP ( 1) O 3 / 40. BD*( 3) C 2 - O 3 0.95 1.28 0.044 37. BD*( 1)Ag 1 - C 2 / 15. LP*( 5)Ag 1 1.65 0.53 0.182 37. BD*( 1)Ag 1 - C 2 / 17. LP*( 7)Ag 1 0.55 0.62 0.119 37. BD*( 1)Ag 1 - C 2 / 39. BD*( 2) C 2 - O 3 0.77 0.23 0.077 37. BD*( 1)Ag 1 - C 2 / 40. BD*( 3) C 2 - O 3 0.87 0.66 0.122 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (COAg) 1. BD ( 1)Ag 1 - C 2 0.98120 -1.08232 40(g),33(v),39(g),36(v) 29(g) 2. BD ( 1) C 2 - O 3 0.99995 -0.97521 3. BD ( 2) C 2 - O 3 0.99887 -1.05811 40(g),16(v),39(g) 4. BD ( 3) C 2 - O 3 0.98749 -1.55521 15(v),39(g),29(g),37(g) 5. CR ( 1)Ag 1 0.99772 -4.26205 37(g),39(v) 6. CR ( 2)Ag 1 0.99958 -2.90792 7. CR ( 3)Ag 1 0.99912 -2.90968 37(g),39(v) 8. CR ( 4)Ag 1 0.99880 -2.91001 37(g) 9. CR ( 1) C 2 0.99956 -10.83758 37(g),34(v) 10. CR ( 1) O 3 0.99993 -19.59036 29(v),37(v) 11. LP ( 1)Ag 1 1.00000 -0.97346 12. LP ( 2)Ag 1 1.00000 -0.97345 13. LP ( 3)Ag 1 0.99001 -0.99754 40(v),39(v) 14. LP ( 4)Ag 1 0.98874 -0.99691 38(v) 15. LP*( 5)Ag 1 0.00410 -0.20305 16. LP*( 6)Ag 1 0.00039 0.10963 17. LP*( 7)Ag 1 0.00008 -0.11389 18. LP*( 8)Ag 1 0.00004 0.28204 19. LP ( 1) O 3 0.96993 -1.34830 37(v),29(v),40(g),39(g) 20. RY*( 1)Ag 1 0.00005 -0.30449 21. RY*( 2)Ag 1 0.00000 -0.18190 22. RY*( 3)Ag 1 0.00000 -0.15643 23. RY*( 4)Ag 1 0.00000 -0.16650 24. RY*( 5)Ag 1 0.00000 0.14415 25. RY*( 6)Ag 1 0.00000 0.00869 26. RY*( 7)Ag 1 0.00000 -0.00443 27. RY*( 8)Ag 1 0.00000 -0.00100 28. RY*( 9)Ag 1 0.00000 0.13649 29. RY*( 1) C 2 0.00212 -0.03208 30. RY*( 2) C 2 0.00005 0.36916 31. RY*( 3) C 2 0.00001 0.18949 32. RY*( 4) C 2 0.00001 0.55545 33. RY*( 1) O 3 0.00082 0.43992 34. RY*( 2) O 3 0.00007 0.25030 35. RY*( 3) O 3 0.00003 0.24013 36. RY*( 4) O 3 0.00000 0.96498 37. BD*( 1)Ag 1 - C 2 0.03834 -0.73383 38. BD*( 1) C 2 - O 3 0.01142 -0.55983 39. BD*( 2) C 2 - O 3 0.00862 -0.50337 40. BD*( 3) C 2 - O 3 0.02293 -0.07300 ------------------------------- Total Lewis 28.91091 ( 99.6928%) Valence non-Lewis 0.08593 ( 0.2963%) Rydberg non-Lewis 0.00316 ( 0.0109%) ------------------------------- Total unit 1 29.00000 (100.0000%) Charge unit 1 1.50000 Sorting of NBOs: 10 9 5 8 7 6 4 19 1 3 Sorting of NBOs: 13 14 2 11 12 37 38 39 20 15 Sorting of NBOs: 21 23 22 17 40 29 26 27 25 16 Sorting of NBOs: 28 24 31 35 34 18 30 33 32 36 Reordering of NBOs for storage: 10 9 5 8 7 6 4 19 1 3 Reordering of NBOs for storage: 13 14 2 11 12 37 38 39 15 17 Reordering of NBOs for storage: 40 16 18 20 21 23 22 29 26 27 Reordering of NBOs for storage: 25 28 24 31 35 34 30 33 32 36 Labels of output orbitals: CR CR CR CR CR CR BD LP BD BD LP LP BD LP LP BD* BD* BD* LP* LP* Labels of output orbitals: BD* LP* LP* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Leave Link 607 at Mon Jun 2 10:21:25 2008, MaxMem= 1468006400 cpu: 8.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1142. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:21:27 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 10:21:27 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Mon Jun 2 10:21:29 2008, MaxMem= 1468006400 cpu: 4.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-7.41167497D+00 2.88378657D+00-1.95370330D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.023371519 0.036686518 -0.031213184 2 6 0.069724138 -0.093106059 0.023605075 3 8 -0.046352618 0.056419541 0.007608108 ------------------------------------------------------------------- Cartesian Forces: Max 0.093106059 RMS 0.049825693 Leave Link 716 at Mon Jun 2 10:21:29 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.071483937 RMS 0.055586471 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=-2.18825269D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.14517672 RMS(Int)= 0.01884153 Iteration 2 RMS(Cart)= 0.01374502 RMS(Int)= 0.00000672 Iteration 3 RMS(Cart)= 0.00000787 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 0.05258 0.00000 0.23481 0.23481 3.93709 R2 2.23573 -0.07148 0.00000 -0.06163 -0.06163 2.17410 A1 2.44685 0.03735 0.00000 0.13737 0.13737 2.58422 Item Value Threshold Converged? Maximum Force 0.071484 0.000450 NO RMS Force 0.055586 0.000300 NO Maximum Displacement 0.142346 0.001800 NO RMS Displacement 0.156673 0.001200 NO Predicted change in Energy=-1.179253D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:21:31 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.251740 1.232321 -0.960819 2 6 0 -1.481783 -0.070822 0.470827 3 8 0 -0.808084 -0.972629 0.708492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.083417 0.000000 3 O 3.119703 1.150483 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(2+,2) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 341.1278821 3.0620550 3.0348137 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 16 alpha electrons 15 beta electrons nuclear repulsion energy 76.8164268781 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= 1132. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:21:32 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 10:21:32 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= 0.8218 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= 1611.87382281046 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= -257.957240221384 DIIS: error= 4.96D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -257.957240221384 IErMin= 1 ErrMin= 4.96D-02 ErrMax= 4.96D-02 EMaxC= 1.00D-01 BMatC= 7.70D-01 BMatP= 7.70D-01 IDIUse=3 WtCom= 5.04D-01 WtEn= 4.96D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=2.54D-02 MaxDP=3.09D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -257.931919133973 Delta-E= 0.025321087410 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.80D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -257.957240221384 IErMin= 1 ErrMin= 4.96D-02 ErrMax= 1.80D-01 EMaxC= 1.00D+00 BMatC= 1.11D+00 BMatP= 7.70D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.585D+00 0.415D+00 Coeff: 0.585D+00 0.415D+00 Gap= 0.364 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.60D-02 MaxDP=1.46D-01 DE= 2.53D-02 OVMax= 2.78D-01 Cycle 3 Pass 1 IDiag 1: E= -257.980134883127 Delta-E= -0.048215749153 Rises=F Damp=F DIIS: error= 5.98D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -257.980134883127 IErMin= 1 ErrMin= 4.96D-02 ErrMax= 5.98D-02 EMaxC= 1.00D+00 BMatC= 5.40D-01 BMatP= 7.70D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D+00 0.299D+00 0.475D+00 Coeff: 0.226D+00 0.299D+00 0.475D+00 Gap= 0.393 Goal= None Shift= 0.000 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=1.01D-02 MaxDP=1.59D-01 DE=-4.82D-02 OVMax= 1.71D-01 Cycle 4 Pass 1 IDiag 1: E= -258.021162964228 Delta-E= -0.041028081101 Rises=F Damp=F DIIS: error= 4.69D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.021162964228 IErMin= 4 ErrMin= 4.69D-02 ErrMax= 4.69D-02 EMaxC= 1.00D+00 BMatC= 3.37D-01 BMatP= 5.40D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.719D-02 0.779D-03 0.437D+00 0.555D+00 Coeff: 0.719D-02 0.779D-03 0.437D+00 0.555D+00 Gap= 0.321 Goal= None Shift= 0.000 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=4.44D-03 MaxDP=7.67D-02 DE=-4.10D-02 OVMax= 6.49D-02 Cycle 5 Pass 1 IDiag 1: E= -258.087235318987 Delta-E= -0.066072354759 Rises=F Damp=F DIIS: error= 5.52D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.087235318987 IErMin= 5 ErrMin= 5.52D-03 ErrMax= 5.52D-03 EMaxC= 1.00D+00 BMatC= 4.97D-03 BMatP= 3.37D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-02 0.490D-02 0.222D+00 0.284D+00 0.488D+00 Coeff: 0.114D-02 0.490D-02 0.222D+00 0.284D+00 0.488D+00 Gap= 0.331 Goal= None Shift= 0.000 Gap= 0.149 Goal= None Shift= 0.000 RMSDP=1.30D-03 MaxDP=2.63D-02 DE=-6.61D-02 OVMax= 3.59D-02 Cycle 6 Pass 1 IDiag 1: E= -258.088541215882 Delta-E= -0.001305896895 Rises=F Damp=F DIIS: error= 2.44D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.088541215882 IErMin= 6 ErrMin= 2.44D-03 ErrMax= 2.44D-03 EMaxC= 1.00D+00 BMatC= 8.75D-04 BMatP= 4.97D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.603D-03-0.105D-02 0.581D-02 0.116D-01 0.293D+00 0.691D+00 Coeff: -0.603D-03-0.105D-02 0.581D-02 0.116D-01 0.293D+00 0.691D+00 Gap= 0.327 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.99D-04 MaxDP=7.64D-03 DE=-1.31D-03 OVMax= 1.08D-02 Cycle 7 Pass 1 IDiag 1: E= -258.088809697606 Delta-E= -0.000268481724 Rises=F Damp=F DIIS: error= 2.79D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.088809697606 IErMin= 7 ErrMin= 2.79D-04 ErrMax= 2.79D-04 EMaxC= 1.00D+00 BMatC= 9.00D-06 BMatP= 8.75D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.593D-04 0.113D-03-0.295D-02 0.419D-03-0.773D-02-0.198D-01 Coeff-Com: 0.103D+01 Coeff: 0.593D-04 0.113D-03-0.295D-02 0.419D-03-0.773D-02-0.198D-01 Coeff: 0.103D+01 Gap= 0.327 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.23D-04 MaxDP=1.85D-03 DE=-2.68D-04 OVMax= 3.85D-03 Cycle 8 Pass 1 IDiag 1: E= -258.088819795823 Delta-E= -0.000010098216 Rises=F Damp=F DIIS: error= 1.29D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.088819795823 IErMin= 8 ErrMin= 1.29D-04 ErrMax= 1.29D-04 EMaxC= 1.00D+00 BMatC= 1.39D-06 BMatP= 9.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.596D-04 0.811D-04-0.107D-02-0.231D-02-0.465D-01-0.926D-01 Coeff-Com: -0.558D-01 0.120D+01 Coeff: 0.596D-04 0.811D-04-0.107D-02-0.231D-02-0.465D-01-0.926D-01 Coeff: -0.558D-01 0.120D+01 Gap= 0.327 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.01D-04 MaxDP=1.86D-03 DE=-1.01D-05 OVMax= 3.18D-03 Cycle 9 Pass 1 IDiag 1: E= -258.088824187922 Delta-E= -0.000004392100 Rises=F Damp=F DIIS: error= 8.13D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.088824187922 IErMin= 9 ErrMin= 8.13D-05 ErrMax= 8.13D-05 EMaxC= 1.00D+00 BMatC= 6.28D-07 BMatP= 1.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-04-0.361D-04 0.184D-02-0.698D-03 0.329D-02 0.461D-02 Coeff-Com: -0.408D+00-0.277D-01 0.143D+01 Coeff: 0.247D-04-0.361D-04 0.184D-02-0.698D-03 0.329D-02 0.461D-02 Coeff: -0.408D+00-0.277D-01 0.143D+01 Gap= 0.327 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=8.95D-05 MaxDP=1.62D-03 DE=-4.39D-06 OVMax= 2.83D-03 Cycle 10 Pass 1 IDiag 1: E= -258.088825635192 Delta-E= -0.000001447269 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -258.088825635192 IErMin=10 ErrMin= 1.59D-05 ErrMax= 1.59D-05 EMaxC= 1.00D+00 BMatC= 2.89D-08 BMatP= 6.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.648D-05-0.134D-05-0.165D-03 0.421D-03 0.523D-02 0.731D-02 Coeff-Com: 0.481D-01-0.709D-01-0.163D+00 0.117D+01 Coeff: -0.648D-05-0.134D-05-0.165D-03 0.421D-03 0.523D-02 0.731D-02 Coeff: 0.481D-01-0.709D-01-0.163D+00 0.117D+01 Gap= 0.327 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=7.44D-06 MaxDP=1.22D-04 DE=-1.45D-06 OVMax= 2.25D-04 Cycle 11 Pass 1 IDiag 1: E= -258.088825655206 Delta-E= -0.000000020014 Rises=F Damp=F DIIS: error= 6.45D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -258.088825655206 IErMin=11 ErrMin= 6.45D-06 ErrMax= 6.45D-06 EMaxC= 1.00D+00 BMatC= 3.43D-09 BMatP= 2.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.946D-06 0.214D-05-0.117D-03 0.734D-04-0.959D-04-0.717D-03 Coeff-Com: 0.203D-01 0.726D-02-0.751D-01-0.109D+00 0.116D+01 Coeff: 0.946D-06 0.214D-05-0.117D-03 0.734D-04-0.959D-04-0.717D-03 Coeff: 0.203D-01 0.726D-02-0.751D-01-0.109D+00 0.116D+01 Gap= 0.327 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=2.45D-05 DE=-2.00D-08 OVMax= 3.70D-05 Cycle 12 Pass 1 IDiag 1: E= -258.088825657338 Delta-E= -0.000000002132 Rises=F Damp=F DIIS: error= 2.17D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -258.088825657338 IErMin=12 ErrMin= 2.17D-06 ErrMax= 2.17D-06 EMaxC= 1.00D+00 BMatC= 1.89D-10 BMatP= 3.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.659D-06-0.658D-06 0.435D-04-0.799D-04-0.540D-03-0.614D-03 Coeff-Com: -0.927D-02 0.475D-02 0.337D-01-0.101D+00-0.349D+00 0.142D+01 Coeff: 0.659D-06-0.658D-06 0.435D-04-0.799D-04-0.540D-03-0.614D-03 Coeff: -0.927D-02 0.475D-02 0.337D-01-0.101D+00-0.349D+00 0.142D+01 Gap= 0.327 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=8.98D-07 MaxDP=1.22D-05 DE=-2.13D-09 OVMax= 1.98D-05 Cycle 13 Pass 1 IDiag 1: E= -258.088825657794 Delta-E= -0.000000000456 Rises=F Damp=F DIIS: error= 5.65D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -258.088825657794 IErMin=13 ErrMin= 5.65D-07 ErrMax= 5.65D-07 EMaxC= 1.00D+00 BMatC= 3.36D-11 BMatP= 1.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-06 0.151D-06-0.132D-04 0.310D-04 0.233D-03 0.407D-03 Coeff-Com: 0.406D-02-0.313D-02-0.132D-01 0.622D-01 0.514D-01-0.761D+00 Coeff-Com: 0.166D+01 Coeff: -0.191D-06 0.151D-06-0.132D-04 0.310D-04 0.233D-03 0.407D-03 Coeff: 0.406D-02-0.313D-02-0.132D-01 0.622D-01 0.514D-01-0.761D+00 Coeff: 0.166D+01 Gap= 0.327 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.99D-07 MaxDP=9.18D-06 DE=-4.56D-10 OVMax= 1.72D-05 Cycle 14 Pass 1 IDiag 1: E= -258.088825657891 Delta-E= -0.000000000097 Rises=F Damp=F DIIS: error= 2.42D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -258.088825657891 IErMin=14 ErrMin= 2.42D-07 ErrMax= 2.42D-07 EMaxC= 1.00D+00 BMatC= 3.18D-12 BMatP= 3.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.567D-07-0.205D-07 0.149D-05-0.663D-05-0.580D-04-0.123D-03 Coeff-Com: -0.120D-02 0.121D-02 0.353D-02-0.246D-01 0.113D-01 0.268D+00 Coeff-Com: -0.854D+00 0.160D+01 Coeff: 0.567D-07-0.205D-07 0.149D-05-0.663D-05-0.580D-04-0.123D-03 Coeff: -0.120D-02 0.121D-02 0.353D-02-0.246D-01 0.113D-01 0.268D+00 Coeff: -0.854D+00 0.160D+01 Gap= 0.327 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.74D-07 MaxDP=2.99D-06 DE=-9.74D-11 OVMax= 5.31D-06 Cycle 15 Pass 1 IDiag 1: E= -258.088825657898 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 6.81D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -258.088825657898 IErMin=15 ErrMin= 6.81D-08 ErrMax= 6.81D-08 EMaxC= 1.00D+00 BMatC= 2.06D-13 BMatP= 3.18D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.280D-08-0.781D-08 0.555D-06-0.381D-06 0.604D-05 0.991D-05 Coeff-Com: 0.102D-03-0.197D-03-0.312D-03 0.402D-02-0.772D-02-0.346D-01 Coeff-Com: 0.159D+00-0.602D+00 0.148D+01 Coeff: -0.280D-08-0.781D-08 0.555D-06-0.381D-06 0.604D-05 0.991D-05 Coeff: 0.102D-03-0.197D-03-0.312D-03 0.402D-02-0.772D-02-0.346D-01 Coeff: 0.159D+00-0.602D+00 0.148D+01 Gap= 0.327 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.23D-08 MaxDP=6.08D-07 DE=-7.39D-12 OVMax= 1.33D-06 Cycle 16 Pass 1 IDiag 1: E= -258.088825657899 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.47D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -258.088825657899 IErMin=16 ErrMin= 9.47D-09 ErrMax= 9.47D-09 EMaxC= 1.00D+00 BMatC= 1.55D-14 BMatP= 2.06D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-7.91D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.233D-08-0.717D-07 0.244D-06 0.232D-05 0.185D-05 0.932D-05 Coeff-Com: -0.906D-05-0.342D-04 0.224D-03 0.270D-03-0.399D-02 0.851D-02 Coeff-Com: 0.247D-01-0.210D+00 0.118D+01 Coeff: 0.233D-08-0.717D-07 0.244D-06 0.232D-05 0.185D-05 0.932D-05 Coeff: -0.906D-05-0.342D-04 0.224D-03 0.270D-03-0.399D-02 0.851D-02 Coeff: 0.247D-01-0.210D+00 0.118D+01 Gap= 0.327 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.65D-09 MaxDP=5.27D-08 DE=-5.68D-13 OVMax= 8.78D-08 SCF Done: E(UB+HF-LYP) = -258.088825658 A.U. after 16 cycles Convg = 0.3646D-08 -V/T = 2.5557 S**2 = 0.7564 KE= 1.659031560254D+02 PE=-7.122293999953D+02 EE= 2.114209914339D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7564, after 0.7500 Leave Link 502 at Mon Jun 2 10:21:35 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= 1132. 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 10:21:39 2008, MaxMem= 1468006400 cpu: 4.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-7.50713072D+00 3.02562240D+00-2.04727204D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.010814213 0.015552691 -0.008188954 2 6 0.020190194 -0.024896945 -0.002164415 3 8 -0.009375981 0.009344254 0.010353369 ------------------------------------------------------------------- Cartesian Forces: Max 0.024896945 RMS 0.013906414 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 0.028219747 RMS 0.020694914 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.29D+00 RLast= 2.79D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.17675 R2 0.00708 1.18299 A1 -0.05705 0.07600 0.19806 Eigenvalues --- 0.12655 0.24243 1.18883 RFO step: Lambda=-4.01850269D-03. Quartic linear search produced a step of 0.91666. Iteration 1 RMS(Cart)= 0.18091664 RMS(Int)= 0.03346246 Iteration 2 RMS(Cart)= 0.03495129 RMS(Int)= 0.00070593 Iteration 3 RMS(Cart)= 0.00068211 RMS(Int)= 0.00000005 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93709 0.01935 0.21524 0.01838 0.23362 4.17071 R2 2.17410 -0.01068 -0.05650 0.02866 -0.02783 2.14626 A1 2.58422 0.02822 0.12592 0.11587 0.24179 2.82601 Item Value Threshold Converged? Maximum Force 0.028220 0.000450 NO RMS Force 0.020695 0.000300 NO Maximum Displacement 0.195238 0.001800 NO RMS Displacement 0.212958 0.001200 NO Predicted change in Energy=-4.350188D-03 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 -2.317450 1.322338 -0.992765 2 6 0 -1.417564 -0.134699 0.399458 3 8 0 -0.806593 -0.998769 0.811808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.207042 0.000000 3 O 3.305557 1.135753 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): 1021.9457402 2.7146753 2.7074832 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 16 alpha electrons 15 beta electrons nuclear repulsion energy 74.0312056582 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= 1121. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:21:40 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 10:21:41 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7565 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 1614.13402929649 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= -258.071185555952 DIIS: error= 1.68D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.071185555952 IErMin= 1 ErrMin= 1.68D-02 ErrMax= 1.68D-02 EMaxC= 1.00D-01 BMatC= 4.46D-02 BMatP= 4.46D-02 IDIUse=3 WtCom= 8.32D-01 WtEn= 1.68D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.79D-02 MaxDP=2.39D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -257.954035969527 Delta-E= 0.117149586425 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.68D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -258.071185555952 IErMin= 1 ErrMin= 1.68D-02 ErrMax= 1.68D-01 EMaxC= 1.00D+00 BMatC= 9.14D-01 BMatP= 4.46D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.949D+00 0.508D-01 Coeff: 0.949D+00 0.508D-01 Gap= 0.359 Goal= None Shift= 0.000 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=5.22D-03 MaxDP=5.90D-02 DE= 1.17D-01 OVMax= 1.73D-01 Cycle 3 Pass 1 IDiag 1: E= -258.094804073503 Delta-E= -0.140768103975 Rises=F Damp=F DIIS: error= 3.45D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -258.094804073503 IErMin= 3 ErrMin= 3.45D-03 ErrMax= 3.45D-03 EMaxC= 1.00D+00 BMatC= 2.56D-03 BMatP= 4.46D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.453D-01 0.212D-01 0.102D+01 Coeff: -0.453D-01 0.212D-01 0.102D+01 Gap= 0.340 Goal= None Shift= 0.000 Gap= 0.149 Goal= None Shift= 0.000 RMSDP=1.50D-03 MaxDP=1.92D-02 DE=-1.41D-01 OVMax= 3.60D-02 Cycle 4 Pass 1 IDiag 1: E= -258.093689356718 Delta-E= 0.001114716785 Rises=F Damp=F DIIS: error= 7.88D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -258.094804073503 IErMin= 3 ErrMin= 3.45D-03 ErrMax= 7.88D-03 EMaxC= 1.00D+00 BMatC= 9.97D-03 BMatP= 2.56D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.544D-01-0.167D-02 0.720D+00 0.336D+00 Coeff: -0.544D-01-0.167D-02 0.720D+00 0.336D+00 Gap= 0.341 Goal= None Shift= 0.000 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=8.41D-04 MaxDP=1.21D-02 DE= 1.11D-03 OVMax= 1.85D-02 Cycle 5 Pass 1 IDiag 1: E= -258.095752406289 Delta-E= -0.002063049571 Rises=F Damp=F DIIS: error= 6.22D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.095752406289 IErMin= 5 ErrMin= 6.22D-04 ErrMax= 6.22D-04 EMaxC= 1.00D+00 BMatC= 8.22D-05 BMatP= 2.56D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-01 0.137D-02 0.200D+00 0.106D+00 0.709D+00 Coeff: -0.176D-01 0.137D-02 0.200D+00 0.106D+00 0.709D+00 Gap= 0.340 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=3.06D-04 MaxDP=5.41D-03 DE=-2.06D-03 OVMax= 1.21D-02 Cycle 6 Pass 1 IDiag 1: E= -258.095798802599 Delta-E= -0.000046396310 Rises=F Damp=F DIIS: error= 6.37D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.095798802599 IErMin= 5 ErrMin= 6.22D-04 ErrMax= 6.37D-04 EMaxC= 1.00D+00 BMatC= 7.97D-05 BMatP= 8.22D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-02-0.116D-03-0.410D-01-0.641D-02 0.523D+00 0.523D+00 Coeff: 0.142D-02-0.116D-03-0.410D-01-0.641D-02 0.523D+00 0.523D+00 Gap= 0.340 Goal= None Shift= 0.000 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=2.25D-04 MaxDP=3.33D-03 DE=-4.64D-05 OVMax= 7.86D-03 Cycle 7 Pass 1 IDiag 1: E= -258.095848229402 Delta-E= -0.000049426803 Rises=F Damp=F DIIS: error= 3.50D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.095848229402 IErMin= 7 ErrMin= 3.50D-04 ErrMax= 3.50D-04 EMaxC= 1.00D+00 BMatC= 5.06D-06 BMatP= 7.97D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.461D-02-0.185D-04-0.480D-01-0.297D-01-0.391D+00-0.168D+00 Coeff-Com: 0.163D+01 Coeff: 0.461D-02-0.185D-04-0.480D-01-0.297D-01-0.391D+00-0.168D+00 Coeff: 0.163D+01 Gap= 0.340 Goal= None Shift= 0.000 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=3.57D-04 MaxDP=7.00D-03 DE=-4.94D-05 OVMax= 1.06D-02 Cycle 8 Pass 1 IDiag 1: E= -258.095879263618 Delta-E= -0.000031034216 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.095879263618 IErMin= 8 ErrMin= 1.22D-04 ErrMax= 1.22D-04 EMaxC= 1.00D+00 BMatC= 6.67D-07 BMatP= 5.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-02 0.398D-04 0.184D-01 0.443D-02-0.448D-01-0.792D-01 Coeff-Com: -0.267D+00 0.137D+01 Coeff: -0.126D-02 0.398D-04 0.184D-01 0.443D-02-0.448D-01-0.792D-01 Coeff: -0.267D+00 0.137D+01 Gap= 0.341 Goal= None Shift= 0.000 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=1.60D-04 MaxDP=3.10D-03 DE=-3.10D-05 OVMax= 4.89D-03 Cycle 9 Pass 1 IDiag 1: E= -258.095883483641 Delta-E= -0.000004220023 Rises=F Damp=F DIIS: error= 1.83D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.095883483641 IErMin= 9 ErrMin= 1.83D-05 ErrMax= 1.83D-05 EMaxC= 1.00D+00 BMatC= 8.08D-08 BMatP= 6.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.809D-03-0.768D-05 0.978D-02 0.509D-02 0.403D-01 0.195D-01 Coeff-Com: -0.273D+00 0.265D+00 0.935D+00 Coeff: -0.809D-03-0.768D-05 0.978D-02 0.509D-02 0.403D-01 0.195D-01 Coeff: -0.273D+00 0.265D+00 0.935D+00 Gap= 0.340 Goal= None Shift= 0.000 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=2.92D-05 MaxDP=5.77D-04 DE=-4.22D-06 OVMax= 9.67D-04 Cycle 10 Pass 1 IDiag 1: E= -258.095883635439 Delta-E= -0.000000151798 Rises=F Damp=F DIIS: error= 4.18D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -258.095883635439 IErMin=10 ErrMin= 4.18D-06 ErrMax= 4.18D-06 EMaxC= 1.00D+00 BMatC= 4.99D-09 BMatP= 8.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-04-0.116D-05-0.335D-03 0.345D-03 0.880D-02 0.374D-02 Coeff-Com: -0.184D-02-0.825D-01 0.870D-01 0.985D+00 Coeff: 0.120D-04-0.116D-05-0.335D-03 0.345D-03 0.880D-02 0.374D-02 Coeff: -0.184D-02-0.825D-01 0.870D-01 0.985D+00 Gap= 0.340 Goal= None Shift= 0.000 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=3.41D-06 MaxDP=5.71D-05 DE=-1.52D-07 OVMax= 9.68D-05 Cycle 11 Pass 1 IDiag 1: E= -258.095883639679 Delta-E= -0.000000004240 Rises=F Damp=F DIIS: error= 1.96D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -258.095883639679 IErMin=11 ErrMin= 1.96D-06 ErrMax= 1.96D-06 EMaxC= 1.00D+00 BMatC= 5.95D-10 BMatP= 4.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.540D-04 0.850D-06-0.675D-03-0.275D-03-0.289D-02-0.347D-02 Coeff-Com: 0.201D-01-0.123D-01-0.539D-01-0.724D-01 0.113D+01 Coeff: 0.540D-04 0.850D-06-0.675D-03-0.275D-03-0.289D-02-0.347D-02 Coeff: 0.201D-01-0.123D-01-0.539D-01-0.724D-01 0.113D+01 Gap= 0.340 Goal= None Shift= 0.000 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=6.98D-07 MaxDP=7.02D-06 DE=-4.24D-09 OVMax= 1.88D-05 Cycle 12 Pass 1 IDiag 1: E= -258.095883640087 Delta-E= -0.000000000408 Rises=F Damp=F DIIS: error= 6.43D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -258.095883640087 IErMin=12 ErrMin= 6.43D-07 ErrMax= 6.43D-07 EMaxC= 1.00D+00 BMatC= 2.16D-11 BMatP= 5.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-04-0.392D-06 0.304D-03 0.960D-04 0.815D-03 0.106D-02 Coeff-Com: -0.777D-02 0.831D-02 0.178D-01-0.176D-01-0.478D+00 0.147D+01 Coeff: -0.228D-04-0.392D-06 0.304D-03 0.960D-04 0.815D-03 0.106D-02 Coeff: -0.777D-02 0.831D-02 0.178D-01-0.176D-01-0.478D+00 0.147D+01 Gap= 0.340 Goal= None Shift= 0.000 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=3.16D-07 MaxDP=3.46D-06 DE=-4.08D-10 OVMax= 8.31D-06 Cycle 13 Pass 1 IDiag 1: E= -258.095883640135 Delta-E= -0.000000000048 Rises=F Damp=F DIIS: error= 1.86D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -258.095883640135 IErMin=13 ErrMin= 1.86D-07 ErrMax= 1.86D-07 EMaxC= 1.00D+00 BMatC= 2.48D-12 BMatP= 2.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.412D-05 0.112D-06-0.597D-04-0.633D-05-0.107D-03-0.203D-03 Coeff-Com: 0.142D-02-0.227D-02-0.215D-02 0.137D-01 0.839D-01-0.586D+00 Coeff-Com: 0.149D+01 Coeff: 0.412D-05 0.112D-06-0.597D-04-0.633D-05-0.107D-03-0.203D-03 Coeff: 0.142D-02-0.227D-02-0.215D-02 0.137D-01 0.839D-01-0.586D+00 Coeff: 0.149D+01 Gap= 0.340 Goal= None Shift= 0.000 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=1.84D-06 DE=-4.80D-11 OVMax= 2.98D-06 Cycle 14 Pass 1 IDiag 1: E= -258.095883640140 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 6.78D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -258.095883640140 IErMin=14 ErrMin= 6.78D-08 ErrMax= 6.78D-08 EMaxC= 1.00D+00 BMatC= 3.74D-13 BMatP= 2.48D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.713D-06-0.680D-07 0.125D-04-0.849D-05 0.150D-04 0.822D-04 Coeff-Com: -0.339D-03 0.840D-03-0.276D-03-0.729D-02-0.902D-02 0.261D+00 Coeff-Com: -0.982D+00 0.174D+01 Coeff: -0.713D-06-0.680D-07 0.125D-04-0.849D-05 0.150D-04 0.822D-04 Coeff: -0.339D-03 0.840D-03-0.276D-03-0.729D-02-0.902D-02 0.261D+00 Coeff: -0.982D+00 0.174D+01 Gap= 0.340 Goal= None Shift= 0.000 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=3.47D-08 MaxDP=5.28D-07 DE=-5.12D-12 OVMax= 7.08D-07 Cycle 15 Pass 1 IDiag 1: E= -258.095883640141 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.43D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -258.095883640141 IErMin=15 ErrMin= 2.43D-08 ErrMax= 2.43D-08 EMaxC= 1.00D+00 BMatC= 4.69D-14 BMatP= 3.74D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.264D-06 0.892D-08 0.348D-05 0.454D-05 0.456D-05-0.891D-05 Coeff-Com: -0.550D-04 0.467D-04 0.332D-03-0.124D-03-0.830D-02 0.452D-02 Coeff-Com: 0.620D-01-0.453D+00 0.139D+01 Coeff: -0.264D-06 0.892D-08 0.348D-05 0.454D-05 0.456D-05-0.891D-05 Coeff: -0.550D-04 0.467D-04 0.332D-03-0.124D-03-0.830D-02 0.452D-02 Coeff: 0.620D-01-0.453D+00 0.139D+01 Gap= 0.340 Goal= None Shift= 0.000 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=1.78D-07 DE=-4.55D-13 OVMax= 2.24D-07 Cycle 16 Pass 1 IDiag 1: E= -258.095883640141 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.06D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -258.095883640141 IErMin=16 ErrMin= 6.06D-09 ErrMax= 6.06D-09 EMaxC= 1.00D+00 BMatC= 1.99D-15 BMatP= 4.69D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.84D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.695D-07-0.109D-05-0.678D-06-0.144D-06-0.501D-05 0.266D-04 Coeff-Com: -0.457D-04-0.553D-04 0.419D-03 0.200D-02-0.132D-01 0.336D-01 Coeff-Com: 0.703D-02-0.305D+00 0.128D+01 Coeff: 0.695D-07-0.109D-05-0.678D-06-0.144D-06-0.501D-05 0.266D-04 Coeff: -0.457D-04-0.553D-04 0.419D-03 0.200D-02-0.132D-01 0.336D-01 Coeff: 0.703D-02-0.305D+00 0.128D+01 Gap= 0.340 Goal= None Shift= 0.000 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=1.92D-09 MaxDP=3.19D-08 DE=-5.68D-14 OVMax= 4.13D-08 SCF Done: E(UB+HF-LYP) = -258.095883640 A.U. after 16 cycles Convg = 0.1916D-08 -V/T = 2.5554 S**2 = 0.7552 KE= 1.659336667220D+02 PE=-7.070089773486D+02 EE= 2.089482213284D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7552, after 0.7500 Leave Link 502 at Mon Jun 2 10:21:44 2008, MaxMem= 1468006400 cpu: 7.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1121. 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: 1.9 (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 10:21:45 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: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-7.62677417D+00 3.19893108D+00-2.14546785D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.001817175 0.001790089 0.002368643 2 6 -0.007841021 0.013696772 -0.016675502 3 8 0.009658196 -0.015486861 0.014306859 ------------------------------------------------------------------- Cartesian Forces: Max 0.016675502 RMS 0.010939644 Leave Link 716 at Mon Jun 2 10:21:48 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022175986 RMS 0.015310800 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Trust test= 1.62D+00 RLast= 3.37D-01 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 A1 R1 0.16707 R2 -0.04070 1.29644 A1 -0.08784 0.05270 0.14752 Eigenvalues --- 0.06880 0.24161 1.30062 RFO step: Lambda=-1.59121850D-03. Quartic linear search produced a step of 0.46215. Iteration 1 RMS(Cart)= 0.13407672 RMS(Int)= 0.00935900 Iteration 2 RMS(Cart)= 0.00847635 RMS(Int)= 0.00001658 Iteration 3 RMS(Cart)= 0.00001894 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17071 0.00043 0.10797 0.00057 0.10854 4.27925 R2 2.14626 0.02218 -0.01286 0.02616 0.01330 2.15956 A1 2.82601 0.01454 0.11174 0.06038 0.17213 2.99814 Item Value Threshold Converged? Maximum Force 0.022176 0.000450 NO RMS Force 0.015311 0.000300 NO Maximum Displacement 0.127041 0.001800 NO RMS Displacement 0.133407 0.001200 NO Predicted change in Energy=-1.138272D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:21:48 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 -2.353465 1.369277 -1.000058 2 6 0 -1.376016 -0.172793 0.339524 3 8 0 -0.812126 -1.007613 0.879035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.264479 0.000000 3 O 3.399459 1.142789 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): 4782.4360863 2.5653719 2.5639965 Leave Link 202 at Mon Jun 2 10:21:48 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 15 beta electrons nuclear repulsion energy 72.5280699687 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= 1114. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:21:49 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= 0.7553 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 1615.14018207919 Leave Link 401 at Mon Jun 2 10:21:50 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= -258.084713114309 DIIS: error= 1.23D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.084713114309 IErMin= 1 ErrMin= 1.23D-02 ErrMax= 1.23D-02 EMaxC= 1.00D-01 BMatC= 2.32D-02 BMatP= 2.32D-02 IDIUse=3 WtCom= 8.77D-01 WtEn= 1.23D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.68D-02 MaxDP=2.19D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -257.960010770957 Delta-E= 0.124702343353 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= -258.084713114309 IErMin= 1 ErrMin= 1.23D-02 ErrMax= 1.56D-01 EMaxC= 1.00D+00 BMatC= 8.42D-01 BMatP= 2.32D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.974D+00 0.256D-01 Coeff: 0.974D+00 0.256D-01 Gap= 0.364 Goal= None Shift= 0.000 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=3.70D-03 MaxDP=4.82D-02 DE= 1.25D-01 OVMax= 2.29D-01 Cycle 3 Pass 1 IDiag 1: E= -258.096851186015 Delta-E= -0.136840415058 Rises=F Damp=F DIIS: error= 3.51D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -258.096851186015 IErMin= 3 ErrMin= 3.51D-03 ErrMax= 3.51D-03 EMaxC= 1.00D+00 BMatC= 2.34D-03 BMatP= 2.32D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.474D-02 0.230D-01 0.972D+00 Coeff: 0.474D-02 0.230D-01 0.972D+00 Gap= 0.347 Goal= None Shift= 0.000 Gap= 0.146 Goal= None Shift= 0.000 RMSDP=1.27D-03 MaxDP=1.73D-02 DE=-1.37D-01 OVMax= 2.61D-02 Cycle 4 Pass 1 IDiag 1: E= -258.095807135655 Delta-E= 0.001044050360 Rises=F Damp=F DIIS: error= 7.34D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -258.096851186015 IErMin= 3 ErrMin= 3.51D-03 ErrMax= 7.34D-03 EMaxC= 1.00D+00 BMatC= 8.33D-03 BMatP= 2.34D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.575D-01-0.138D-02 0.698D+00 0.361D+00 Coeff: -0.575D-01-0.138D-02 0.698D+00 0.361D+00 Gap= 0.346 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=7.80D-04 MaxDP=1.09D-02 DE= 1.04D-03 OVMax= 1.96D-02 Cycle 5 Pass 1 IDiag 1: E= -258.097520383437 Delta-E= -0.001713247782 Rises=F Damp=F DIIS: error= 5.66D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.097520383437 IErMin= 5 ErrMin= 5.66D-04 ErrMax= 5.66D-04 EMaxC= 1.00D+00 BMatC= 6.35D-05 BMatP= 2.34D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-01 0.983D-03 0.240D+00 0.143D+00 0.638D+00 Coeff: -0.225D-01 0.983D-03 0.240D+00 0.143D+00 0.638D+00 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=2.21D-04 MaxDP=4.58D-03 DE=-1.71D-03 OVMax= 8.25D-03 Cycle 6 Pass 1 IDiag 1: E= -258.097543094489 Delta-E= -0.000022711052 Rises=F Damp=F DIIS: error= 5.03D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.097543094489 IErMin= 6 ErrMin= 5.03D-04 ErrMax= 5.03D-04 EMaxC= 1.00D+00 BMatC= 4.70D-05 BMatP= 6.35D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.634D-03-0.149D-03-0.139D-01 0.133D-01 0.491D+00 0.511D+00 Coeff: -0.634D-03-0.149D-03-0.139D-01 0.133D-01 0.491D+00 0.511D+00 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.52D-04 MaxDP=2.68D-03 DE=-2.27D-05 OVMax= 5.04D-03 Cycle 7 Pass 1 IDiag 1: E= -258.097568810919 Delta-E= -0.000025716430 Rises=F Damp=F DIIS: error= 2.41D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.097568810919 IErMin= 7 ErrMin= 2.41D-04 ErrMax= 2.41D-04 EMaxC= 1.00D+00 BMatC= 2.34D-06 BMatP= 4.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.523D-02 0.714D-04-0.574D-01-0.362D-01-0.113D+00-0.617D-01 Coeff-Com: 0.126D+01 Coeff: 0.523D-02 0.714D-04-0.574D-01-0.362D-01-0.113D+00-0.617D-01 Coeff: 0.126D+01 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.88D-04 MaxDP=3.35D-03 DE=-2.57D-05 OVMax= 6.05D-03 Cycle 8 Pass 1 IDiag 1: E= -258.097581423465 Delta-E= -0.000012612547 Rises=F Damp=F DIIS: error= 1.27D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.097581423465 IErMin= 8 ErrMin= 1.27D-04 ErrMax= 1.27D-04 EMaxC= 1.00D+00 BMatC= 7.01D-07 BMatP= 2.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-03-0.135D-04 0.275D-02-0.459D-02-0.183D+00-0.141D+00 Coeff-Com: -0.139D-01 0.134D+01 Coeff: 0.153D-03-0.135D-04 0.275D-02-0.459D-02-0.183D+00-0.141D+00 Coeff: -0.139D-01 0.134D+01 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.55D-04 MaxDP=2.78D-03 DE=-1.26D-05 OVMax= 4.90D-03 Cycle 9 Pass 1 IDiag 1: E= -258.097585948162 Delta-E= -0.000004524696 Rises=F Damp=F DIIS: error= 3.11D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.097585948162 IErMin= 9 ErrMin= 3.11D-05 ErrMax= 3.11D-05 EMaxC= 1.00D+00 BMatC= 7.12D-08 BMatP= 7.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-02-0.431D-05 0.126D-01 0.725D-02 0.392D-01 0.401D-01 Coeff-Com: -0.251D+00-0.145D+00 0.130D+01 Coeff: -0.110D-02-0.431D-05 0.126D-01 0.725D-02 0.392D-01 0.401D-01 Coeff: -0.251D+00-0.145D+00 0.130D+01 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=5.01D-05 MaxDP=8.93D-04 DE=-4.52D-06 OVMax= 1.55D-03 Cycle 10 Pass 1 IDiag 1: E= -258.097586289275 Delta-E= -0.000000341113 Rises=F Damp=F DIIS: error= 3.97D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -258.097586289275 IErMin=10 ErrMin= 3.97D-06 ErrMax= 3.97D-06 EMaxC= 1.00D+00 BMatC= 1.42D-09 BMatP= 7.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.394D-04 0.228D-06-0.613D-03 0.695D-04 0.682D-02 0.547D-02 Coeff-Com: 0.135D-01-0.595D-01-0.654D-01 0.110D+01 Coeff: 0.394D-04 0.228D-06-0.613D-03 0.695D-04 0.682D-02 0.547D-02 Coeff: 0.135D-01-0.595D-01-0.654D-01 0.110D+01 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=3.83D-06 MaxDP=6.29D-05 DE=-3.41D-07 OVMax= 1.52D-04 Cycle 11 Pass 1 IDiag 1: E= -258.097586292717 Delta-E= -0.000000003443 Rises=F Damp=F DIIS: error= 1.46D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -258.097586292717 IErMin=11 ErrMin= 1.46D-06 ErrMax= 1.46D-06 EMaxC= 1.00D+00 BMatC= 1.39D-10 BMatP= 1.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.636D-04 0.561D-06-0.757D-03-0.457D-03-0.257D-02-0.351D-02 Coeff-Com: 0.154D-01 0.122D-01-0.720D-01-0.328D-01 0.108D+01 Coeff: 0.636D-04 0.561D-06-0.757D-03-0.457D-03-0.257D-02-0.351D-02 Coeff: 0.154D-01 0.122D-01-0.720D-01-0.328D-01 0.108D+01 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=6.07D-07 MaxDP=7.23D-06 DE=-3.44D-09 OVMax= 1.93D-05 Cycle 12 Pass 1 IDiag 1: E= -258.097586292945 Delta-E= -0.000000000227 Rises=F Damp=F DIIS: error= 3.01D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -258.097586292945 IErMin=12 ErrMin= 3.01D-07 ErrMax= 3.01D-07 EMaxC= 1.00D+00 BMatC= 1.18D-11 BMatP= 1.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.303D-04-0.307D-06 0.379D-03 0.197D-03 0.714D-03 0.120D-02 Coeff-Com: -0.719D-02-0.218D-02 0.334D-01-0.407D-01-0.554D+00 0.157D+01 Coeff: -0.303D-04-0.307D-06 0.379D-03 0.197D-03 0.714D-03 0.120D-02 Coeff: -0.719D-02-0.218D-02 0.334D-01-0.407D-01-0.554D+00 0.157D+01 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=3.20D-07 MaxDP=3.43D-06 DE=-2.27D-10 OVMax= 1.07D-05 Cycle 13 Pass 1 IDiag 1: E= -258.097586292978 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 5.78D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -258.097586292978 IErMin=13 ErrMin= 5.78D-08 ErrMax= 5.78D-08 EMaxC= 1.00D+00 BMatC= 6.54D-13 BMatP= 1.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-05 0.578D-07-0.304D-04-0.706D-05-0.375D-04-0.158D-03 Coeff-Com: 0.614D-03 0.507D-04-0.306D-02 0.939D-02 0.539D-01-0.294D+00 Coeff-Com: 0.123D+01 Coeff: 0.217D-05 0.578D-07-0.304D-04-0.706D-05-0.375D-04-0.158D-03 Coeff: 0.614D-03 0.507D-04-0.306D-02 0.939D-02 0.539D-01-0.294D+00 Coeff: 0.123D+01 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=5.34D-08 MaxDP=1.19D-06 DE=-3.31D-11 OVMax= 1.68D-06 Cycle 14 Pass 1 IDiag 1: E= -258.097586292978 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.01D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -258.097586292978 IErMin=14 ErrMin= 2.01D-08 ErrMax= 2.01D-08 EMaxC= 1.00D+00 BMatC= 3.44D-14 BMatP= 6.54D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.650D-06-0.337D-07 0.989D-05-0.854D-06 0.134D-04 0.706D-04 Coeff-Com: -0.221D-03-0.223D-04 0.120D-02-0.468D-02-0.159D-01 0.126D+00 Coeff-Com: -0.616D+00 0.151D+01 Coeff: -0.650D-06-0.337D-07 0.989D-05-0.854D-06 0.134D-04 0.706D-04 Coeff: -0.221D-03-0.223D-04 0.120D-02-0.468D-02-0.159D-01 0.126D+00 Coeff: -0.616D+00 0.151D+01 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.53D-08 MaxDP=2.42D-07 DE=-5.68D-13 OVMax= 6.26D-07 Cycle 15 Pass 1 IDiag 1: E= -258.097586292978 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.38D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -258.097586292978 IErMin=15 ErrMin= 9.38D-09 ErrMax= 9.38D-09 EMaxC= 1.00D+00 BMatC= 8.04D-15 BMatP= 3.44D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-06 0.392D-08 0.297D-05 0.309D-05 0.271D-05 0.523D-06 Coeff-Com: -0.505D-04 0.127D-04 0.196D-03-0.196D-03-0.658D-02 0.128D-01 Coeff-Com: -0.888D-02-0.594D+00 0.160D+01 Coeff: -0.242D-06 0.392D-08 0.297D-05 0.309D-05 0.271D-05 0.523D-06 Coeff: -0.505D-04 0.127D-04 0.196D-03-0.196D-03-0.658D-02 0.128D-01 Coeff: -0.888D-02-0.594D+00 0.160D+01 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=9.46D-09 MaxDP=1.77D-07 DE=-2.27D-13 OVMax= 4.00D-07 SCF Done: E(UB+HF-LYP) = -258.097586293 A.U. after 15 cycles Convg = 0.9464D-08 -V/T = 2.5557 S**2 = 0.7552 KE= 1.659018295421D+02 PE=-7.041500822335D+02 EE= 2.076225964297D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7552, after 0.7500 Leave Link 502 at Mon Jun 2 10:21:52 2008, MaxMem= 1468006400 cpu: 6.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1114. 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: 1.9 (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 10:21:53 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: 3.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-7.68366777D+00 3.27894999D+00-2.18195847D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.001278362 -0.002434138 0.003747935 2 6 -0.002882067 0.005648956 -0.008878545 3 8 0.001603706 -0.003214817 0.005130610 ------------------------------------------------------------------- Cartesian Forces: Max 0.008878545 RMS 0.004470669 Leave Link 716 at Mon Jun 2 10:21:56 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006176191 RMS 0.005437440 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= 1.50D+00 RLast= 2.04D-01 DXMaxT set to 6.12D-01 The second derivative matrix: R1 R2 A1 R1 0.18422 R2 -0.03504 1.28841 A1 -0.08526 0.01909 0.10086 Eigenvalues --- 0.04763 0.23594 1.28992 RFO step: Lambda=-2.02948508D-04. Quartic linear search produced a step of 0.36171. Iteration 1 RMS(Cart)= 0.05366045 RMS(Int)= 0.00204518 Iteration 2 RMS(Cart)= 0.00189011 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27925 -0.00443 0.03926 -0.02423 0.01503 4.29427 R2 2.15956 0.00556 0.00481 -0.00122 0.00359 2.16315 A1 2.99814 0.00618 0.06226 0.01648 0.07874 3.07689 Item Value Threshold Converged? Maximum Force 0.006176 0.000450 NO RMS Force 0.005437 0.000300 NO Maximum Displacement 0.058164 0.001800 NO RMS Displacement 0.053610 0.001200 NO Predicted change in Energy=-1.953709D-04 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 -2.363031 1.379943 -0.994326 2 6 0 -1.358533 -0.187517 0.308745 3 8 0 -0.820042 -1.003556 0.904082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.272431 0.000000 3 O 3.415528 1.144691 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): 23349.0954358 2.5418702 2.5415936 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 16 alpha electrons 15 beta electrons nuclear repulsion energy 72.2866077380 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= 1111. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:21:57 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= 0.7552 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 1615.29074336095 Leave Link 401 at Mon Jun 2 10:21:58 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 35520 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2554784. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467149272 LenX=1467149272 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -258.095208374895 DIIS: error= 5.89D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.095208374895 IErMin= 1 ErrMin= 5.89D-03 ErrMax= 5.89D-03 EMaxC= 1.00D-01 BMatC= 4.78D-03 BMatP= 4.78D-03 IDIUse=3 WtCom= 9.41D-01 WtEn= 5.89D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.346 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 GapD= 0.136 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.66D-03 MaxDP=2.45D-02 OVMax= 2.33D-02 Cycle 2 Pass 1 IDiag 1: E= -258.097812745057 Delta-E= -0.002604370162 Rises=F Damp=F DIIS: error= 1.04D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.097812745057 IErMin= 2 ErrMin= 1.04D-03 ErrMax= 1.04D-03 EMaxC= 1.00D-01 BMatC= 7.38D-05 BMatP= 4.78D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.04D-02 Coeff-Com: -0.841D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.832D-01 0.108D+01 Gap= 0.347 Goal= None Shift= 0.000 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=2.73D-04 MaxDP=3.86D-03 DE=-2.60D-03 OVMax= 6.89D-03 Cycle 3 Pass 1 IDiag 1: E= -258.097851631948 Delta-E= -0.000038886891 Rises=F Damp=F DIIS: error= 5.26D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -258.097851631948 IErMin= 3 ErrMin= 5.26D-04 ErrMax= 5.26D-04 EMaxC= 1.00D-01 BMatC= 6.52D-05 BMatP= 7.38D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.26D-03 Coeff-Com: -0.523D-01 0.614D+00 0.439D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.521D-01 0.610D+00 0.442D+00 Gap= 0.346 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.35D-04 MaxDP=2.32D-03 DE=-3.89D-05 OVMax= 4.65D-03 Cycle 4 Pass 1 IDiag 1: E= -258.097864495828 Delta-E= -0.000012863880 Rises=F Damp=F DIIS: error= 4.59D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.097864495828 IErMin= 4 ErrMin= 4.59D-04 ErrMax= 4.59D-04 EMaxC= 1.00D-01 BMatC= 3.12D-05 BMatP= 6.52D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.59D-03 Coeff-Com: -0.846D-02 0.763D-01 0.391D+00 0.541D+00 Coeff-En: 0.000D+00 0.000D+00 0.263D+00 0.737D+00 Coeff: -0.842D-02 0.759D-01 0.391D+00 0.542D+00 Gap= 0.346 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=9.08D-05 MaxDP=1.20D-03 DE=-1.29D-05 OVMax= 2.64D-03 Cycle 5 Pass 1 IDiag 1: E= -258.097873288909 Delta-E= -0.000008793081 Rises=F Damp=F DIIS: error= 1.72D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.097873288909 IErMin= 5 ErrMin= 1.72D-04 ErrMax= 1.72D-04 EMaxC= 1.00D-01 BMatC= 6.96D-06 BMatP= 3.12D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.72D-03 Coeff-Com: 0.877D-03-0.284D-01 0.227D+00 0.406D+00 0.394D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.875D-03-0.283D-01 0.226D+00 0.406D+00 0.395D+00 Gap= 0.346 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=5.03D-05 MaxDP=9.28D-04 DE=-8.79D-06 OVMax= 1.47D-03 Cycle 6 Pass 1 IDiag 1: E= -258.097876658491 Delta-E= -0.000003369582 Rises=F Damp=F DIIS: error= 1.08D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.097876658491 IErMin= 6 ErrMin= 1.08D-04 ErrMax= 1.08D-04 EMaxC= 1.00D-01 BMatC= 6.13D-07 BMatP= 6.96D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03 Coeff-Com: 0.518D-02-0.559D-01-0.149D+00-0.168D+00 0.744D-01 0.129D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.518D-02-0.558D-01-0.149D+00-0.168D+00 0.743D-01 0.129D+01 Gap= 0.346 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=9.70D-05 MaxDP=1.61D-03 DE=-3.37D-06 OVMax= 3.23D-03 Cycle 7 Pass 1 IDiag 1: E= -258.097879584764 Delta-E= -0.000002926272 Rises=F Damp=F DIIS: error= 5.08D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.097879584764 IErMin= 7 ErrMin= 5.08D-05 ErrMax= 5.08D-05 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 6.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-03 0.631D-02-0.720D-01-0.124D+00-0.648D-01-0.462D-02 Coeff-Com: 0.126D+01 Coeff: -0.191D-03 0.631D-02-0.720D-01-0.124D+00-0.648D-01-0.462D-02 Coeff: 0.126D+01 Gap= 0.346 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=6.21D-05 MaxDP=1.03D-03 DE=-2.93D-06 OVMax= 2.04D-03 Cycle 8 Pass 1 IDiag 1: E= -258.097880349367 Delta-E= -0.000000764604 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.097880349367 IErMin= 8 ErrMin= 1.39D-05 ErrMax= 1.39D-05 EMaxC= 1.00D-01 BMatC= 1.49D-08 BMatP= 1.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-02 0.144D-01 0.333D-01 0.364D-01-0.304D-01-0.283D+00 Coeff-Com: 0.382D-01 0.119D+01 Coeff: -0.125D-02 0.144D-01 0.333D-01 0.364D-01-0.304D-01-0.283D+00 Coeff: 0.382D-01 0.119D+01 Gap= 0.346 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.27D-05 MaxDP=3.77D-04 DE=-7.65D-07 OVMax= 7.64D-04 Cycle 9 Pass 1 IDiag 1: E= -258.097880420698 Delta-E= -0.000000071331 Rises=F Damp=F DIIS: error= 2.10D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.097880420698 IErMin= 9 ErrMin= 2.10D-06 ErrMax= 2.10D-06 EMaxC= 1.00D-01 BMatC= 3.69D-10 BMatP= 1.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.522D-04-0.775D-03 0.335D-02 0.544D-02 0.471D-02 0.132D-01 Coeff-Com: -0.755D-01-0.509D-01 0.110D+01 Coeff: 0.522D-04-0.775D-03 0.335D-02 0.544D-02 0.471D-02 0.132D-01 Coeff: -0.755D-01-0.509D-01 0.110D+01 Gap= 0.346 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=3.12D-05 DE=-7.13D-08 OVMax= 8.42D-05 Cycle 10 Pass 1 IDiag 1: E= -258.097880421656 Delta-E= -0.000000000958 Rises=F Damp=F DIIS: error= 8.00D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -258.097880421656 IErMin=10 ErrMin= 8.00D-07 ErrMax= 8.00D-07 EMaxC= 1.00D-01 BMatC= 3.67D-11 BMatP= 3.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.835D-04-0.993D-03-0.241D-02-0.282D-02 0.816D-03 0.207D-01 Coeff-Com: 0.840D-04-0.753D-01-0.181D-01 0.108D+01 Coeff: 0.835D-04-0.993D-03-0.241D-02-0.282D-02 0.816D-03 0.207D-01 Coeff: 0.840D-04-0.753D-01-0.181D-01 0.108D+01 Gap= 0.346 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=3.28D-07 MaxDP=3.78D-06 DE=-9.58D-10 OVMax= 1.10D-05 Cycle 11 Pass 1 IDiag 1: E= -258.097880421720 Delta-E= -0.000000000064 Rises=F Damp=F DIIS: error= 1.65D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -258.097880421720 IErMin=11 ErrMin= 1.65D-07 ErrMax= 1.65D-07 EMaxC= 1.00D-01 BMatC= 3.42D-12 BMatP= 3.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.439D-04 0.542D-03 0.971D-03 0.999D-03-0.668D-03-0.104D-01 Coeff-Com: 0.343D-02 0.382D-01-0.446D-01-0.626D+00 0.164D+01 Coeff: -0.439D-04 0.542D-03 0.971D-03 0.999D-03-0.668D-03-0.104D-01 Coeff: 0.343D-02 0.382D-01-0.446D-01-0.626D+00 0.164D+01 Gap= 0.346 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.75D-07 MaxDP=1.60D-06 DE=-6.43D-11 OVMax= 6.78D-06 Cycle 12 Pass 1 IDiag 1: E= -258.097880421729 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 2.49D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -258.097880421729 IErMin=12 ErrMin= 2.49D-08 ErrMax= 2.49D-08 EMaxC= 1.00D-01 BMatC= 6.70D-14 BMatP= 3.42D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.403D-05-0.525D-04-0.901D-04-0.107D-03 0.594D-04 0.109D-02 Coeff-Com: -0.518D-03-0.417D-02 0.883D-02 0.789D-01-0.294D+00 0.121D+01 Coeff: 0.403D-05-0.525D-04-0.901D-04-0.107D-03 0.594D-04 0.109D-02 Coeff: -0.518D-03-0.417D-02 0.883D-02 0.789D-01-0.294D+00 0.121D+01 Gap= 0.346 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.81D-08 MaxDP=3.28D-07 DE=-9.09D-12 OVMax= 5.70D-07 Cycle 13 Pass 1 IDiag 1: E= -258.097880421729 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.25D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -258.097880421729 IErMin=13 ErrMin= 1.25D-08 ErrMax= 1.25D-08 EMaxC= 1.00D-01 BMatC= 1.17D-14 BMatP= 6.70D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.237D-05 0.319D-04 0.539D-04 0.809D-04-0.328D-04-0.744D-03 Coeff-Com: 0.385D-03 0.288D-02-0.759D-02-0.515D-01 0.227D+00-0.114D+01 Coeff-Com: 0.197D+01 Coeff: -0.237D-05 0.319D-04 0.539D-04 0.809D-04-0.328D-04-0.744D-03 Coeff: 0.385D-03 0.288D-02-0.759D-02-0.515D-01 0.227D+00-0.114D+01 Coeff: 0.197D+01 Gap= 0.346 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=8.17D-09 MaxDP=1.18D-07 DE=-2.27D-13 OVMax= 1.95D-07 SCF Done: E(UB+HF-LYP) = -258.097880422 A.U. after 13 cycles Convg = 0.8170D-08 -V/T = 2.5558 S**2 = 0.7552 KE= 1.658935393914D+02 PE=-7.036866469992D+02 EE= 2.074086194480D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7552, after 0.7500 Leave Link 502 at Mon Jun 2 10:22:00 2008, MaxMem= 1468006400 cpu: 6.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1111. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:22:01 2008, MaxMem= 1468006400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 10:22:01 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 10:22:03 2008, MaxMem= 1468006400 cpu: 3.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-7.69628966D+00 3.29522746D+00-2.18377661D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.001917165 -0.003164135 0.003382991 2 6 -0.001913487 0.003548304 -0.005066209 3 8 -0.000003679 -0.000384169 0.001683217 ------------------------------------------------------------------- Cartesian Forces: Max 0.005066209 RMS 0.002789486 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 0.004969820 RMS 0.003359121 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 Trust test= 1.51D+00 RLast= 8.02D-02 DXMaxT set to 6.12D-01 The second derivative matrix: R1 R2 A1 R1 0.17226 R2 0.03088 1.29678 A1 -0.02739 -0.00899 0.04852 Eigenvalues --- 0.04273 0.17713 1.29770 RFO step: Lambda=-1.60924251D-04. Quartic linear search produced a step of 0.52849. Iteration 1 RMS(Cart)= 0.03227124 RMS(Int)= 0.00072484 Iteration 2 RMS(Cart)= 0.00067284 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29427 -0.00497 0.00794 -0.02962 -0.02168 4.27260 R2 2.16315 0.00115 0.00190 -0.00017 0.00173 2.16488 A1 3.07689 0.00280 0.04161 0.00499 0.04660 3.12349 Item Value Threshold Converged? Maximum Force 0.004970 0.000450 NO RMS Force 0.003359 0.000300 NO Maximum Displacement 0.039865 0.001800 NO RMS Displacement 0.032356 0.001200 NO Predicted change in Energy=-1.192724D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:22:04 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.363425 1.378079 -0.984286 2 6 0 -1.350346 -0.192842 0.287650 3 8 0 -0.827836 -0.996366 0.915137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.260960 0.000000 3 O 3.406440 1.145604 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): 298491.4728146 2.5580495 2.5580276 Leave Link 202 at Mon Jun 2 10:22:04 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 15 beta electrons nuclear repulsion energy 72.4664357566 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= 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 10:22:05 2008, MaxMem= 1468006400 cpu: 1.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 10:22:05 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7551 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 1615.14428356107 Leave Link 401 at Mon Jun 2 10:22:06 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= -258.097125684294 DIIS: error= 3.53D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.097125684294 IErMin= 1 ErrMin= 3.53D-03 ErrMax= 3.53D-03 EMaxC= 1.00D-01 BMatC= 1.68D-03 BMatP= 1.68D-03 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.53D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 GapD= 0.136 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=9.91D-04 MaxDP=1.48D-02 OVMax= 1.38D-02 Cycle 2 Pass 1 IDiag 1: E= -258.098033575062 Delta-E= -0.000907890768 Rises=F Damp=F DIIS: error= 6.35D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.098033575062 IErMin= 2 ErrMin= 6.35D-04 ErrMax= 6.35D-04 EMaxC= 1.00D-01 BMatC= 7.63D-05 BMatP= 1.68D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.35D-03 Coeff-Com: -0.356D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.354D-01 0.104D+01 Gap= 0.347 Goal= None Shift= 0.000 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=2.75D-04 MaxDP=3.90D-03 DE=-9.08D-04 OVMax= 4.47D-03 Cycle 3 Pass 1 IDiag 1: E= -258.097949607287 Delta-E= 0.000083967775 Rises=F Damp=F DIIS: error= 2.09D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -258.098033575062 IErMin= 2 ErrMin= 6.35D-04 ErrMax= 2.09D-03 EMaxC= 1.00D-01 BMatC= 5.62D-04 BMatP= 7.63D-05 IDIUse=3 WtCom= 1.80D-01 WtEn= 8.20D-01 Coeff-Com: -0.683D-01 0.804D+00 0.264D+00 Coeff-En: 0.000D+00 0.795D+00 0.205D+00 Coeff: -0.123D-01 0.797D+00 0.215D+00 Gap= 0.347 Goal= None Shift= 0.000 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.62D-04 MaxDP=2.30D-03 DE= 8.40D-05 OVMax= 3.05D-03 Cycle 4 Pass 1 IDiag 1: E= -258.098061791030 Delta-E= -0.000112183743 Rises=F Damp=F DIIS: error= 1.60D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.098061791030 IErMin= 4 ErrMin= 1.60D-04 ErrMax= 1.60D-04 EMaxC= 1.00D-01 BMatC= 6.01D-06 BMatP= 7.63D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 Coeff-Com: -0.211D-01 0.185D+00-0.949D-02 0.846D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.210D-01 0.185D+00-0.947D-02 0.846D+00 Gap= 0.347 Goal= None Shift= 0.000 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=7.22D-05 MaxDP=1.39D-03 DE=-1.12D-04 OVMax= 1.86D-03 Cycle 5 Pass 1 IDiag 1: E= -258.098064442941 Delta-E= -0.000002651911 Rises=F Damp=F DIIS: error= 1.46D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.098064442941 IErMin= 5 ErrMin= 1.46D-04 ErrMax= 1.46D-04 EMaxC= 1.00D-01 BMatC= 3.47D-06 BMatP= 6.01D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03 Coeff-Com: 0.184D-02-0.699D-01-0.749D-01 0.645D+00 0.498D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.183D-02-0.698D-01-0.748D-01 0.644D+00 0.498D+00 Gap= 0.347 Goal= None Shift= 0.000 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=4.23D-05 MaxDP=9.11D-04 DE=-2.65D-06 OVMax= 1.15D-03 Cycle 6 Pass 1 IDiag 1: E= -258.098066384215 Delta-E= -0.000001941274 Rises=F Damp=F DIIS: error= 6.80D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.098066384215 IErMin= 6 ErrMin= 6.80D-05 ErrMax= 6.80D-05 EMaxC= 1.00D-01 BMatC= 1.59D-07 BMatP= 3.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.463D-02-0.265D-01 0.269D-01-0.419D+00-0.237D+00 0.165D+01 Coeff: 0.463D-02-0.265D-01 0.269D-01-0.419D+00-0.237D+00 0.165D+01 Gap= 0.347 Goal= None Shift= 0.000 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=6.55D-05 MaxDP=1.03D-03 DE=-1.94D-06 OVMax= 2.19D-03 Cycle 7 Pass 1 IDiag 1: E= -258.098067480847 Delta-E= -0.000001096631 Rises=F Damp=F DIIS: error= 2.63D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.098067480847 IErMin= 7 ErrMin= 2.63D-05 ErrMax= 2.63D-05 EMaxC= 1.00D-01 BMatC= 2.69D-08 BMatP= 1.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-02 0.238D-01 0.813D-02-0.256D-01-0.259D-01-0.477D+00 Coeff-Com: 0.150D+01 Coeff: -0.181D-02 0.238D-01 0.813D-02-0.256D-01-0.259D-01-0.477D+00 Coeff: 0.150D+01 Gap= 0.347 Goal= None Shift= 0.000 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=3.44D-05 MaxDP=5.43D-04 DE=-1.10D-06 OVMax= 1.13D-03 Cycle 8 Pass 1 IDiag 1: E= -258.098067674818 Delta-E= -0.000000193971 Rises=F Damp=F DIIS: error= 4.60D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.098067674818 IErMin= 8 ErrMin= 4.60D-06 ErrMax= 4.60D-06 EMaxC= 1.00D-01 BMatC= 2.84D-09 BMatP= 2.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.975D-03 0.836D-02-0.152D-02 0.551D-01 0.339D-01-0.312D+00 Coeff-Com: 0.227D+00 0.990D+00 Coeff: -0.975D-03 0.836D-02-0.152D-02 0.551D-01 0.339D-01-0.312D+00 Coeff: 0.227D+00 0.990D+00 Gap= 0.347 Goal= None Shift= 0.000 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=7.18D-06 MaxDP=1.14D-04 DE=-1.94D-07 OVMax= 2.52D-04 Cycle 9 Pass 1 IDiag 1: E= -258.098067683034 Delta-E= -0.000000008217 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.098067683034 IErMin= 9 ErrMin= 1.04D-06 ErrMax= 1.04D-06 EMaxC= 1.00D-01 BMatC= 2.98D-10 BMatP= 2.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.634D-04-0.121D-02-0.105D-02 0.666D-02 0.104D-01 0.937D-02 Coeff-Com: -0.114D+00 0.110D+00 0.980D+00 Coeff: 0.634D-04-0.121D-02-0.105D-02 0.666D-02 0.104D-01 0.937D-02 Coeff: -0.114D+00 0.110D+00 0.980D+00 Gap= 0.347 Goal= None Shift= 0.000 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=9.17D-07 MaxDP=1.41D-05 DE=-8.22D-09 OVMax= 3.83D-05 Cycle 10 Pass 1 IDiag 1: E= -258.098067683321 Delta-E= -0.000000000287 Rises=F Damp=F DIIS: error= 4.48D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -258.098067683321 IErMin=10 ErrMin= 4.48D-07 ErrMax= 4.48D-07 EMaxC= 1.00D-01 BMatC= 1.12D-11 BMatP= 2.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.812D-04-0.730D-03 0.107D-03-0.462D-02-0.194D-02 0.257D-01 Coeff-Com: -0.226D-01-0.624D-01 0.205D-01 0.105D+01 Coeff: 0.812D-04-0.730D-03 0.107D-03-0.462D-02-0.194D-02 0.257D-01 Coeff: -0.226D-01-0.624D-01 0.205D-01 0.105D+01 Gap= 0.347 Goal= None Shift= 0.000 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.80D-07 MaxDP=1.93D-06 DE=-2.87D-10 OVMax= 5.94D-06 Cycle 11 Pass 1 IDiag 1: E= -258.098067683341 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 9.56D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -258.098067683341 IErMin=11 ErrMin= 9.56D-08 ErrMax= 9.56D-08 EMaxC= 1.00D-01 BMatC= 1.19D-12 BMatP= 1.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.440D-04 0.447D-03 0.170D-04 0.183D-02 0.393D-03-0.128D-01 Coeff-Com: 0.159D-01 0.270D-01-0.636D-01-0.608D+00 0.164D+01 Coeff: -0.440D-04 0.447D-03 0.170D-04 0.183D-02 0.393D-03-0.128D-01 Coeff: 0.159D-01 0.270D-01-0.636D-01-0.608D+00 0.164D+01 Gap= 0.347 Goal= None Shift= 0.000 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=9.01D-07 DE=-1.98D-11 OVMax= 3.86D-06 Cycle 12 Pass 1 IDiag 1: E= -258.098067683344 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.86D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -258.098067683344 IErMin=12 ErrMin= 1.86D-08 ErrMax= 1.86D-08 EMaxC= 1.00D-01 BMatC= 3.69D-14 BMatP= 1.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.512D-05-0.548D-04-0.136D-05-0.217D-03-0.501D-04 0.165D-02 Coeff-Com: -0.239D-02-0.325D-02 0.136D-01 0.899D-01-0.346D+00 0.125D+01 Coeff: 0.512D-05-0.548D-04-0.136D-05-0.217D-03-0.501D-04 0.165D-02 Coeff: -0.239D-02-0.325D-02 0.136D-01 0.899D-01-0.346D+00 0.125D+01 Gap= 0.347 Goal= None Shift= 0.000 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=1.98D-07 DE=-3.18D-12 OVMax= 3.93D-07 Cycle 13 Pass 1 IDiag 1: E= -258.098067683344 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.86D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -258.098067683344 IErMin=13 ErrMin= 8.86D-09 ErrMax= 8.86D-09 EMaxC= 1.00D-01 BMatC= 6.70D-15 BMatP= 3.69D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.319D-05 0.344D-04-0.232D-05 0.159D-03 0.239D-04-0.117D-02 Coeff-Com: 0.189D-02 0.201D-02-0.119D-01-0.622D-01 0.291D+00-0.136D+01 Coeff-Com: 0.214D+01 Coeff: -0.319D-05 0.344D-04-0.232D-05 0.159D-03 0.239D-04-0.117D-02 Coeff: 0.189D-02 0.201D-02-0.119D-01-0.622D-01 0.291D+00-0.136D+01 Coeff: 0.214D+01 Gap= 0.347 Goal= None Shift= 0.000 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=6.42D-09 MaxDP=1.00D-07 DE= 0.00D+00 OVMax= 1.61D-07 SCF Done: E(UB+HF-LYP) = -258.098067683 A.U. after 13 cycles Convg = 0.6421D-08 -V/T = 2.5559 S**2 = 0.7550 KE= 1.658876587484D+02 PE=-7.040149284901D+02 EE= 2.075627663018D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Leave Link 502 at Mon Jun 2 10:22:08 2008, MaxMem= 1468006400 cpu: 6.3 (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= 1112. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:22:09 2008, MaxMem= 1468006400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 10:22:10 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Mon Jun 2 10:22:11 2008, MaxMem= 1468006400 cpu: 3.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-7.69625320D+00 3.29326841D+00-2.17562800D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.001912187 -0.002996972 0.002688505 2 6 -0.001193102 0.002001499 -0.002318262 3 8 -0.000719085 0.000995474 -0.000370243 ------------------------------------------------------------------- Cartesian Forces: Max 0.002996972 RMS 0.001894885 Leave Link 716 at Mon Jun 2 10:22:12 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004451469 RMS 0.002709939 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= 1.57D+00 RLast= 5.14D-02 DXMaxT set to 6.12D-01 The second derivative matrix: R1 R2 A1 R1 0.08695 R2 0.05221 1.34574 A1 0.02739 0.02545 0.05385 Eigenvalues --- 0.03839 0.09971 1.34844 RFO step: Lambda=-1.70077101D-04. Quartic linear search produced a step of 1.18712. Iteration 1 RMS(Cart)= 0.03772432 RMS(Int)= 0.02966653 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.02966653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27260 -0.00445 -0.02573 -0.03978 -0.05677 4.21582 R2 2.16488 -0.00123 0.00205 -0.00130 0.00154 2.16642 A1 3.12349 0.00084 0.05532 -0.00898 -0.00429 3.11920 Item Value Threshold Converged? Maximum Force 0.004451 0.000450 NO RMS Force 0.002710 0.000300 NO Maximum Displacement 0.041393 0.001800 NO RMS Displacement 0.037724 0.001200 NO Predicted change in Energy=-1.030617D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:22:12 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.357488 1.366747 -0.967782 2 6 0 -1.346168 -0.192944 0.265745 3 8 0 -0.837951 -0.984933 0.920537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.230917 0.000000 3 O 3.377149 1.146422 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): 196227.6204062 2.6082186 2.6081839 Leave Link 202 at Mon Jun 2 10:22:12 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 15 beta electrons nuclear repulsion energy 73.0147361397 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 10:22:13 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1116. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:22:13 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 10:22:13 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7550 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 1614.72678261193 Leave Link 401 at Mon Jun 2 10:22:14 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 35520 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2554784. IEnd= 59249 IEndB= 59249 NGot=1468006400 MDV=1467149272 LenX=1467149272 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -258.097512962211 DIIS: error= 3.03D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.097512962211 IErMin= 1 ErrMin= 3.03D-03 ErrMax= 3.03D-03 EMaxC= 1.00D-01 BMatC= 1.35D-03 BMatP= 1.35D-03 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.03D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.138 Goal= None Shift= 0.000 GapD= 0.138 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=9.26D-04 MaxDP=1.28D-02 OVMax= 1.24D-02 Cycle 2 Pass 1 IDiag 1: E= -258.098192250913 Delta-E= -0.000679288703 Rises=F Damp=F DIIS: error= 1.35D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.098192250913 IErMin= 2 ErrMin= 1.35D-03 ErrMax= 1.35D-03 EMaxC= 1.00D-01 BMatC= 2.73D-04 BMatP= 1.35D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.35D-02 Coeff-Com: 0.153D+00 0.847D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.151D+00 0.849D+00 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=4.46D-04 MaxDP=6.37D-03 DE=-6.79D-04 OVMax= 8.53D-03 Cycle 3 Pass 1 IDiag 1: E= -258.097954422584 Delta-E= 0.000237828329 Rises=F Damp=F DIIS: error= 3.38D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -258.098192250913 IErMin= 2 ErrMin= 1.35D-03 ErrMax= 3.38D-03 EMaxC= 1.00D-01 BMatC= 1.50D-03 BMatP= 2.73D-04 IDIUse=3 WtCom= 1.47D-01 WtEn= 8.53D-01 Coeff-Com: -0.618D-01 0.746D+00 0.316D+00 Coeff-En: 0.000D+00 0.759D+00 0.241D+00 Coeff: -0.907D-02 0.757D+00 0.252D+00 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=2.44D-04 MaxDP=3.53D-03 DE= 2.38D-04 OVMax= 4.55D-03 Cycle 4 Pass 1 IDiag 1: E= -258.098249776333 Delta-E= -0.000295353749 Rises=F Damp=F DIIS: error= 4.91D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.098249776333 IErMin= 4 ErrMin= 4.91D-04 ErrMax= 4.91D-04 EMaxC= 1.00D-01 BMatC= 4.94D-05 BMatP= 2.73D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.91D-03 Coeff-Com: -0.399D-01 0.420D+00 0.918D-01 0.528D+00 Coeff-En: 0.000D+00 0.149D+00 0.000D+00 0.851D+00 Coeff: -0.397D-01 0.418D+00 0.913D-01 0.530D+00 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=9.56D-05 MaxDP=1.62D-03 DE=-2.95D-04 OVMax= 3.26D-03 Cycle 5 Pass 1 IDiag 1: E= -258.098263436285 Delta-E= -0.000013659952 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.098263436285 IErMin= 5 ErrMin= 1.14D-04 ErrMax= 1.14D-04 EMaxC= 1.00D-01 BMatC= 2.00D-06 BMatP= 4.94D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: -0.912D-03-0.180D-01-0.512D-01 0.284D+00 0.786D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.911D-03-0.179D-01-0.511D-01 0.284D+00 0.786D+00 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=4.65D-05 MaxDP=8.45D-04 DE=-1.37D-05 OVMax= 1.48D-03 Cycle 6 Pass 1 IDiag 1: E= -258.098265108123 Delta-E= -0.000001671838 Rises=F Damp=F DIIS: error= 6.24D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.098265108123 IErMin= 6 ErrMin= 6.24D-05 ErrMax= 6.24D-05 EMaxC= 1.00D-01 BMatC= 1.74D-07 BMatP= 2.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.566D-02-0.588D-01-0.125D-01-0.546D-01-0.120D+00 0.124D+01 Coeff: 0.566D-02-0.588D-01-0.125D-01-0.546D-01-0.120D+00 0.124D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=4.46D-05 MaxDP=6.70D-04 DE=-1.67D-06 OVMax= 1.46D-03 Cycle 7 Pass 1 IDiag 1: E= -258.098265866636 Delta-E= -0.000000758513 Rises=F Damp=F DIIS: error= 3.30D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.098265866636 IErMin= 7 ErrMin= 3.30D-05 ErrMax= 3.30D-05 EMaxC= 1.00D-01 BMatC= 4.51D-08 BMatP= 1.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-03 0.488D-02 0.146D-01-0.925D-01-0.244D+00-0.195D-01 Coeff-Com: 0.134D+01 Coeff: 0.119D-03 0.488D-02 0.146D-01-0.925D-01-0.244D+00-0.195D-01 Coeff: 0.134D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=3.68D-05 MaxDP=5.58D-04 DE=-7.59D-07 OVMax= 1.23D-03 Cycle 8 Pass 1 IDiag 1: E= -258.098266143288 Delta-E= -0.000000276652 Rises=F Damp=F DIIS: error= 8.99D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.098266143288 IErMin= 8 ErrMin= 8.99D-06 ErrMax= 8.99D-06 EMaxC= 1.00D-01 BMatC= 5.77D-09 BMatP= 4.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-02 0.128D-01 0.248D-02 0.170D-01 0.770D-01-0.258D+00 Coeff-Com: -0.204D+00 0.135D+01 Coeff: -0.121D-02 0.128D-01 0.248D-02 0.170D-01 0.770D-01-0.258D+00 Coeff: -0.204D+00 0.135D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=2.03D-04 DE=-2.77D-07 OVMax= 4.60D-04 Cycle 9 Pass 1 IDiag 1: E= -258.098266168297 Delta-E= -0.000000025009 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.098266168297 IErMin= 9 ErrMin= 1.28D-06 ErrMax= 1.28D-06 EMaxC= 1.00D-01 BMatC= 3.58D-10 BMatP= 5.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.519D-04-0.764D-03-0.493D-03 0.999D-03 0.140D-01 0.152D-01 Coeff-Com: -0.644D-01-0.708D-01 0.111D+01 Coeff: 0.519D-04-0.764D-03-0.493D-03 0.999D-03 0.140D-01 0.152D-01 Coeff: -0.644D-01-0.708D-01 0.111D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=1.68D-05 DE=-2.50D-08 OVMax= 4.26D-05 Cycle 10 Pass 1 IDiag 1: E= -258.098266168607 Delta-E= -0.000000000310 Rises=F Damp=F DIIS: error= 3.41D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -258.098266168607 IErMin=10 ErrMin= 3.41D-07 ErrMax= 3.41D-07 EMaxC= 1.00D-01 BMatC= 1.05D-11 BMatP= 3.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.668D-04-0.722D-03-0.946D-04-0.145D-02-0.373D-02 0.144D-01 Coeff-Com: 0.109D-01-0.692D-01 0.134D-01 0.104D+01 Coeff: 0.668D-04-0.722D-03-0.946D-04-0.145D-02-0.373D-02 0.144D-01 Coeff: 0.109D-01-0.692D-01 0.134D-01 0.104D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=1.29D-07 MaxDP=1.25D-06 DE=-3.10D-10 OVMax= 4.02D-06 Cycle 11 Pass 1 IDiag 1: E= -258.098266168619 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 7.24D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -258.098266168619 IErMin=11 ErrMin= 7.24D-08 ErrMax= 7.24D-08 EMaxC= 1.00D-01 BMatC= 7.45D-13 BMatP= 1.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.333D-04 0.378D-03 0.720D-04 0.595D-03 0.122D-02-0.720D-02 Coeff-Com: -0.271D-02 0.337D-01-0.419D-01-0.567D+00 0.158D+01 Coeff: -0.333D-04 0.378D-03 0.720D-04 0.595D-03 0.122D-02-0.720D-02 Coeff: -0.271D-02 0.337D-01-0.419D-01-0.567D+00 0.158D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=7.21D-08 MaxDP=7.72D-07 DE=-1.17D-11 OVMax= 2.73D-06 Cycle 12 Pass 1 IDiag 1: E= -258.098266168620 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.18D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -258.098266168620 IErMin=12 ErrMin= 2.18D-08 ErrMax= 2.18D-08 EMaxC= 1.00D-01 BMatC= 5.00D-14 BMatP= 7.45D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.462D-05-0.572D-04-0.118D-04-0.721D-04-0.136D-03 0.111D-02 Coeff-Com: 0.126D-03-0.551D-02 0.140D-01 0.951D-01-0.468D+00 0.136D+01 Coeff: 0.462D-05-0.572D-04-0.118D-04-0.721D-04-0.136D-03 0.111D-02 Coeff: 0.126D-03-0.551D-02 0.140D-01 0.951D-01-0.468D+00 0.136D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=1.60D-08 MaxDP=2.60D-07 DE=-1.76D-12 OVMax= 5.48D-07 Cycle 13 Pass 1 IDiag 1: E= -258.098266168620 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.06D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -258.098266168620 IErMin=13 ErrMin= 9.06D-09 ErrMax= 9.06D-09 EMaxC= 1.00D-01 BMatC= 7.48D-15 BMatP= 5.00D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.215D-05 0.287D-04 0.336D-05 0.440D-04 0.528D-04-0.616D-03 Coeff-Com: 0.361D-04 0.324D-02-0.112D-01-0.469D-01 0.333D+00-0.128D+01 Coeff-Com: 0.200D+01 Coeff: -0.215D-05 0.287D-04 0.336D-05 0.440D-04 0.528D-04-0.616D-03 Coeff: 0.361D-04 0.324D-02-0.112D-01-0.469D-01 0.333D+00-0.128D+01 Coeff: 0.200D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=6.60D-09 MaxDP=9.81D-08 DE=-5.68D-14 OVMax= 1.74D-07 SCF Done: E(UB+HF-LYP) = -258.098266169 A.U. after 13 cycles Convg = 0.6596D-08 -V/T = 2.5559 S**2 = 0.7548 KE= 1.658806140817D+02 PE=-7.050307998419D+02 EE= 2.080371834519D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Leave Link 502 at Mon Jun 2 10:22:19 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= 1116. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:22:20 2008, MaxMem= 1468006400 cpu: 1.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 10:22:20 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 10:22:22 2008, MaxMem= 1468006400 cpu: 3.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-7.68785858D+00 3.27848436D+00-2.15755885D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.001288236 -0.001894043 0.001306746 2 6 0.000155795 -0.000512926 0.001204327 3 8 -0.001444031 0.002406969 -0.002511073 ------------------------------------------------------------------- Cartesian Forces: Max 0.002511073 RMS 0.001594313 Leave Link 716 at Mon Jun 2 10:22:22 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003736842 RMS 0.002693886 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= 1.93D+00 RLast= 5.70D-02 DXMaxT set to 6.12D-01 The second derivative matrix: R1 R2 A1 R1 0.03193 R2 -0.00821 1.48706 A1 -0.00109 0.05962 0.05951 Eigenvalues --- 0.03186 0.05705 1.48959 RFO step: Lambda=-5.55068309D-05. Quartic linear search produced a step of 0.81928. Iteration 1 RMS(Cart)= 0.02944056 RMS(Int)= 0.00013862 Iteration 2 RMS(Cart)= 0.00013432 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21582 -0.00263 -0.04651 -0.00800 -0.05451 4.16131 R2 2.16642 -0.00374 0.00127 -0.00488 -0.00361 2.16281 A1 3.11920 0.00094 -0.00352 0.02307 0.01956 3.13875 Item Value Threshold Converged? Maximum Force 0.003737 0.000450 NO RMS Force 0.002694 0.000300 NO Maximum Displacement 0.028324 0.001800 NO RMS Displacement 0.029490 0.001200 NO Predicted change in Energy=-1.114659D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:22:22 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.347118 1.351758 -0.959406 2 6 0 -1.354479 -0.183160 0.268523 3 8 0 -0.840010 -0.979728 0.909384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.202071 0.000000 3 O 3.346577 1.144509 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(2+,2) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ):*************** 2.6607467 2.6607461 Leave Link 202 at Mon Jun 2 10:22:23 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 16 alpha electrons 15 beta electrons nuclear repulsion energy 73.6235586609 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 10:22:23 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= 1118. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:22:24 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 10:22:24 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= 0.7547 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 1614.30416863593 Leave Link 401 at Mon Jun 2 10:22:24 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= -258.098147436340 DIIS: error= 1.47D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.098147436340 IErMin= 1 ErrMin= 1.47D-03 ErrMax= 1.47D-03 EMaxC= 1.00D-01 BMatC= 4.13D-04 BMatP= 4.13D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.47D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.351 Goal= None Shift= 0.000 Gap= 0.140 Goal= None Shift= 0.000 GapD= 0.140 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=5.64D-04 MaxDP=7.02D-03 OVMax= 9.66D-03 Cycle 2 Pass 1 IDiag 1: E= -258.098320654699 Delta-E= -0.000173218359 Rises=F Damp=F DIIS: error= 1.00D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.098320654699 IErMin= 2 ErrMin= 1.00D-03 ErrMax= 1.00D-03 EMaxC= 1.00D-01 BMatC= 1.79D-04 BMatP= 4.13D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.00D-02 Coeff-Com: 0.321D+00 0.679D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.318D+00 0.682D+00 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.08D-04 MaxDP=4.14D-03 DE=-1.73D-04 OVMax= 6.43D-03 Cycle 3 Pass 1 IDiag 1: E= -258.098271254102 Delta-E= 0.000049400597 Rises=F Damp=F DIIS: error= 1.81D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -258.098320654699 IErMin= 2 ErrMin= 1.00D-03 ErrMax= 1.81D-03 EMaxC= 1.00D-01 BMatC= 4.53D-04 BMatP= 1.79D-04 IDIUse=3 WtCom= 1.90D-01 WtEn= 8.10D-01 Coeff-Com: -0.177D-01 0.627D+00 0.390D+00 Coeff-En: 0.000D+00 0.631D+00 0.369D+00 Coeff: -0.337D-02 0.630D+00 0.373D+00 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.68D-04 MaxDP=2.37D-03 DE= 4.94D-05 OVMax= 3.04D-03 Cycle 4 Pass 1 IDiag 1: E= -258.098361921845 Delta-E= -0.000090667743 Rises=F Damp=F DIIS: error= 3.33D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.098361921845 IErMin= 4 ErrMin= 3.33D-04 ErrMax= 3.33D-04 EMaxC= 1.00D-01 BMatC= 2.10D-05 BMatP= 1.79D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.33D-03 Coeff-Com: -0.326D-01 0.382D+00 0.248D+00 0.403D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.325D-01 0.381D+00 0.247D+00 0.405D+00 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=7.17D-05 MaxDP=1.37D-03 DE=-9.07D-05 OVMax= 2.85D-03 Cycle 5 Pass 1 IDiag 1: E= -258.098368156591 Delta-E= -0.000006234746 Rises=F Damp=F DIIS: error= 9.20D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.098368156591 IErMin= 5 ErrMin= 9.20D-05 ErrMax= 9.20D-05 EMaxC= 1.00D-01 BMatC= 1.16D-06 BMatP= 2.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-01 0.827D-01 0.543D-01 0.212D+00 0.664D+00 Coeff: -0.133D-01 0.827D-01 0.543D-01 0.212D+00 0.664D+00 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.08D-05 MaxDP=3.68D-04 DE=-6.23D-06 OVMax= 5.90D-04 Cycle 6 Pass 1 IDiag 1: E= -258.098368671862 Delta-E= -0.000000515272 Rises=F Damp=F DIIS: error= 3.46D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.098368671862 IErMin= 6 ErrMin= 3.46D-05 ErrMax= 3.46D-05 EMaxC= 1.00D-01 BMatC= 8.75D-08 BMatP= 1.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.589D-02-0.607D-01-0.303D-01-0.355D-01-0.949D-01 0.122D+01 Coeff: 0.589D-02-0.607D-01-0.303D-01-0.355D-01-0.949D-01 0.122D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.30D-05 MaxDP=3.44D-04 DE=-5.15D-07 OVMax= 7.41D-04 Cycle 7 Pass 1 IDiag 1: E= -258.098368904597 Delta-E= -0.000000232734 Rises=F Damp=F DIIS: error= 1.89D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.098368904597 IErMin= 7 ErrMin= 1.89D-05 ErrMax= 1.89D-05 EMaxC= 1.00D-01 BMatC= 1.32D-08 BMatP= 8.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-03 0.790D-02 0.163D-02-0.246D-01-0.994D-01-0.534D+00 Coeff-Com: 0.165D+01 Coeff: -0.153D-03 0.790D-02 0.163D-02-0.246D-01-0.994D-01-0.534D+00 Coeff: 0.165D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.04D-05 MaxDP=3.08D-04 DE=-2.33D-07 OVMax= 6.77D-04 Cycle 8 Pass 1 IDiag 1: E= -258.098368992822 Delta-E= -0.000000088225 Rises=F Damp=F DIIS: error= 5.31D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.098368992822 IErMin= 8 ErrMin= 5.31D-06 ErrMax= 5.31D-06 EMaxC= 1.00D-01 BMatC= 2.12D-09 BMatP= 1.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-02 0.101D-01 0.474D-02 0.903D-02 0.610D-01-0.706D-01 Coeff-Com: -0.490D+00 0.148D+01 Coeff: -0.102D-02 0.101D-01 0.474D-02 0.903D-02 0.610D-01-0.706D-01 Coeff: -0.490D+00 0.148D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=7.48D-06 MaxDP=1.15D-04 DE=-8.82D-08 OVMax= 2.54D-04 Cycle 9 Pass 1 IDiag 1: E= -258.098369001055 Delta-E= -0.000000008233 Rises=F Damp=F DIIS: error= 8.78D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.098369001055 IErMin= 9 ErrMin= 8.78D-07 ErrMax= 8.78D-07 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 2.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.810D-04-0.105D-02-0.659D-03-0.850D-03 0.436D-02 0.383D-01 Coeff-Com: -0.641D-01-0.102D+00 0.113D+01 Coeff: 0.810D-04-0.105D-02-0.659D-03-0.850D-03 0.436D-02 0.383D-01 Coeff: -0.641D-01-0.102D+00 0.113D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=6.35D-07 MaxDP=9.81D-06 DE=-8.23D-09 OVMax= 2.45D-05 Cycle 10 Pass 1 IDiag 1: E= -258.098369001160 Delta-E= -0.000000000105 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -258.098369001160 IErMin=10 ErrMin= 1.47D-07 ErrMax= 1.47D-07 EMaxC= 1.00D-01 BMatC= 3.80D-12 BMatP= 1.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.464D-04-0.461D-03-0.271D-03-0.699D-03-0.230D-02 0.426D-02 Coeff-Com: 0.199D-01-0.631D-01 0.308D-01 0.101D+01 Coeff: 0.464D-04-0.461D-03-0.271D-03-0.699D-03-0.230D-02 0.426D-02 Coeff: 0.199D-01-0.631D-01 0.308D-01 0.101D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=5.50D-08 MaxDP=5.38D-07 DE=-1.05D-10 OVMax= 1.75D-06 Cycle 11 Pass 1 IDiag 1: E= -258.098369001163 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.04D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -258.098369001163 IErMin=11 ErrMin= 3.04D-08 ErrMax= 3.04D-08 EMaxC= 1.00D-01 BMatC= 1.89D-13 BMatP= 3.80D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-04 0.206D-03 0.112D-03 0.247D-03 0.709D-03-0.280D-02 Coeff-Com: -0.461D-02 0.240D-01-0.429D-01-0.392D+00 0.142D+01 Coeff: -0.187D-04 0.206D-03 0.112D-03 0.247D-03 0.709D-03-0.280D-02 Coeff: -0.461D-02 0.240D-01-0.429D-01-0.392D+00 0.142D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.82D-08 MaxDP=3.56D-07 DE=-2.73D-12 OVMax= 1.13D-06 Cycle 12 Pass 1 IDiag 1: E= -258.098369001163 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.19D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -258.098369001163 IErMin=12 ErrMin= 1.19D-08 ErrMax= 1.19D-08 EMaxC= 1.00D-01 BMatC= 1.87D-14 BMatP= 1.89D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.374D-05-0.492D-04-0.239D-04-0.411D-04-0.922D-04 0.856D-03 Coeff-Com: 0.149D-03-0.538D-02 0.217D-01 0.713D-01-0.632D+00 0.154D+01 Coeff: 0.374D-05-0.492D-04-0.239D-04-0.411D-04-0.922D-04 0.856D-03 Coeff: 0.149D-03-0.538D-02 0.217D-01 0.713D-01-0.632D+00 0.154D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=1.48D-07 DE=-3.98D-13 OVMax= 4.37D-07 Cycle 13 Pass 1 IDiag 1: E= -258.098369001163 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.50D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -258.098369001163 IErMin=13 ErrMin= 4.50D-09 ErrMax= 4.50D-09 EMaxC= 1.00D-01 BMatC= 2.04D-15 BMatP= 1.87D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-05 0.240D-04 0.105D-04 0.159D-04 0.290D-04-0.456D-03 Coeff-Com: 0.106D-03 0.276D-02-0.145D-01-0.210D-01 0.389D+00-0.123D+01 Coeff-Com: 0.187D+01 Coeff: -0.159D-05 0.240D-04 0.105D-04 0.159D-04 0.290D-04-0.456D-03 Coeff: 0.106D-03 0.276D-02-0.145D-01-0.210D-01 0.389D+00-0.123D+01 Coeff: 0.187D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=3.73D-09 MaxDP=5.01D-08 DE= 0.00D+00 OVMax= 1.03D-07 SCF Done: E(UB+HF-LYP) = -258.098369001 A.U. after 13 cycles Convg = 0.3734D-08 -V/T = 2.5559 S**2 = 0.7545 KE= 1.658860010300D+02 PE=-7.061731261216D+02 EE= 2.085651974294D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Leave Link 502 at Mon Jun 2 10:22:26 2008, MaxMem= 1468006400 cpu: 6.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1118. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:22:28 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 10:22:28 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 10:22:30 2008, MaxMem= 1468006400 cpu: 3.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-7.67501213D+00 3.25953596D+00-2.14556307D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000199820 -0.000289393 0.000240473 2 6 -0.000212890 0.000285010 -0.000171885 3 8 0.000013071 0.000004383 -0.000068589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289393 RMS 0.000195077 Leave Link 716 at Mon Jun 2 10:22:30 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000425898 RMS 0.000252102 Search for a local minimum. Step number 8 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 Trust test= 9.23D-01 RLast= 5.80D-02 DXMaxT set to 6.12D-01 The second derivative matrix: R1 R2 A1 R1 0.04097 R2 -0.00997 1.43164 A1 -0.00039 0.04753 0.05123 Eigenvalues --- 0.04090 0.04959 1.43334 RFO step: Lambda=-3.47788016D-07. Quartic linear search produced a step of 0.14874. Iteration 1 RMS(Cart)= 0.00453612 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.16131 -0.00043 -0.00811 -0.00122 -0.00933 4.15198 R2 2.16281 -0.00004 -0.00054 0.00040 -0.00014 2.16267 A1 3.13875 0.00009 0.00291 -0.00142 0.00149 3.14024 Item Value Threshold Converged? Maximum Force 0.000426 0.000450 YES RMS Force 0.000252 0.000300 YES Maximum Displacement 0.004535 0.001800 NO RMS Displacement 0.004536 0.001200 NO Predicted change in Energy=-2.275238D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:22:30 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 -2.345515 1.349358 -0.957759 2 6 0 -1.355532 -0.181764 0.268210 3 8 0 -0.840560 -0.978724 0.908050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.197135 0.000000 3 O 3.341571 1.144436 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(2+,2) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ):*************** 2.6696167 2.6696165 Leave Link 202 at Mon Jun 2 10:22:31 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 16 alpha electrons 15 beta electrons nuclear repulsion energy 73.7225161974 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 10:22:31 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1119. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 188 NPtTot= 34192 NUsed= 35521 NTot= 35553 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:22:31 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 10:22:32 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= 0.7545 Leave Link 401 at Mon Jun 2 10:22:32 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= -258.098368433840 DIIS: error= 1.53D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -258.098368433840 IErMin= 1 ErrMin= 1.53D-04 ErrMax= 1.53D-04 EMaxC= 1.00D-01 BMatC= 5.11D-06 BMatP= 5.11D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=7.14D-05 MaxDP=6.42D-04 OVMax= 1.28D-03 Cycle 2 Pass 1 IDiag 1: E= -258.098369590241 Delta-E= -0.000001156402 Rises=F Damp=F DIIS: error= 1.99D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -258.098369590241 IErMin= 1 ErrMin= 1.53D-04 ErrMax= 1.99D-04 EMaxC= 1.00D-01 BMatC= 6.04D-06 BMatP= 5.11D-06 IDIUse=3 WtCom= 4.15D-01 WtEn= 5.85D-01 Coeff-Com: 0.532D+00 0.468D+00 Coeff-En: 0.170D+00 0.830D+00 Coeff: 0.320D+00 0.680D+00 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=5.46D-05 MaxDP=7.41D-04 DE=-1.16D-06 OVMax= 1.13D-03 Cycle 3 Pass 1 IDiag 1: E= -258.098367463184 Delta-E= 0.000002127057 Rises=F Damp=F DIIS: error= 3.61D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -258.098369590241 IErMin= 1 ErrMin= 1.53D-04 ErrMax= 3.61D-04 EMaxC= 1.00D-01 BMatC= 1.73D-05 BMatP= 5.11D-06 IDIUse=3 WtCom= 3.45D-01 WtEn= 6.55D-01 Coeff-Com: 0.179D-01 0.622D+00 0.360D+00 Coeff-En: 0.000D+00 0.657D+00 0.343D+00 Coeff: 0.616D-02 0.645D+00 0.349D+00 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.98D-05 MaxDP=4.36D-04 DE= 2.13D-06 OVMax= 5.17D-04 Cycle 4 Pass 1 IDiag 1: E= -258.098370860888 Delta-E= -0.000003397704 Rises=F Damp=F DIIS: error= 5.73D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -258.098370860888 IErMin= 4 ErrMin= 5.73D-05 ErrMax= 5.73D-05 EMaxC= 1.00D-01 BMatC= 4.59D-07 BMatP= 5.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-01 0.401D+00 0.220D+00 0.403D+00 Coeff: -0.242D-01 0.401D+00 0.220D+00 0.403D+00 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=2.05D-04 DE=-3.40D-06 OVMax= 4.31D-04 Cycle 5 Pass 1 IDiag 1: E= -258.098371013947 Delta-E= -0.000000153060 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -258.098371013947 IErMin= 5 ErrMin= 1.03D-05 ErrMax= 1.03D-05 EMaxC= 1.00D-01 BMatC= 1.23D-08 BMatP= 4.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-01 0.926D-01 0.468D-01 0.182D+00 0.693D+00 Coeff: -0.138D-01 0.926D-01 0.468D-01 0.182D+00 0.693D+00 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.87D-06 MaxDP=2.93D-05 DE=-1.53D-07 OVMax= 4.78D-05 Cycle 6 Pass 1 IDiag 1: E= -258.098371018505 Delta-E= -0.000000004558 Rises=F Damp=F DIIS: error= 2.71D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -258.098371018505 IErMin= 6 ErrMin= 2.71D-06 ErrMax= 2.71D-06 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 1.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.453D-02-0.573D-01-0.282D-01-0.242D-01-0.956D-01 0.120D+01 Coeff: 0.453D-02-0.573D-01-0.282D-01-0.242D-01-0.956D-01 0.120D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.86D-06 MaxDP=2.61D-05 DE=-4.56D-09 OVMax= 5.70D-05 Cycle 7 Pass 1 IDiag 1: E= -258.098371020271 Delta-E= -0.000000001766 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -258.098371020271 IErMin= 7 ErrMin= 1.50D-06 ErrMax= 1.50D-06 EMaxC= 1.00D-01 BMatC= 1.25D-10 BMatP= 1.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.670D-03 0.150D-01 0.730D-02-0.315D-02-0.500D-01-0.617D+00 Coeff-Com: 0.165D+01 Coeff: -0.670D-03 0.150D-01 0.730D-02-0.315D-02-0.500D-01-0.617D+00 Coeff: 0.165D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.50D-06 MaxDP=2.22D-05 DE=-1.77D-09 OVMax= 4.89D-05 Cycle 8 Pass 1 IDiag 1: E= -258.098371020860 Delta-E= -0.000000000589 Rises=F Damp=F DIIS: error= 5.17D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -258.098371020860 IErMin= 8 ErrMin= 5.17D-07 ErrMax= 5.17D-07 EMaxC= 1.00D-01 BMatC= 2.44D-11 BMatP= 1.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.684D-03 0.715D-02 0.353D-02 0.967D-03 0.495D-01-0.211D-01 Coeff-Com: -0.614D+00 0.157D+01 Coeff: -0.684D-03 0.715D-02 0.353D-02 0.967D-03 0.495D-01-0.211D-01 Coeff: -0.614D+00 0.157D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=7.08D-07 MaxDP=1.06D-05 DE=-5.89D-10 OVMax= 2.35D-05 Cycle 9 Pass 1 IDiag 1: E= -258.098371020942 Delta-E= -0.000000000082 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -258.098371020942 IErMin= 9 ErrMin= 1.02D-07 ErrMax= 1.02D-07 EMaxC= 1.00D-01 BMatC= 1.91D-12 BMatP= 2.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.964D-04-0.159D-02-0.877D-03-0.135D-02 0.864D-03 0.497D-01 Coeff-Com: -0.675D-01-0.135D+00 0.116D+01 Coeff: 0.964D-04-0.159D-02-0.877D-03-0.135D-02 0.864D-03 0.497D-01 Coeff: -0.675D-01-0.135D+00 0.116D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=7.89D-08 MaxDP=1.21D-06 DE=-8.23D-11 OVMax= 2.85D-06 Cycle 10 Pass 1 IDiag 1: E= -258.098371020944 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.47D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -258.098371020944 IErMin=10 ErrMin= 1.47D-08 ErrMax= 1.47D-08 EMaxC= 1.00D-01 BMatC= 3.48D-14 BMatP= 1.91D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-04-0.263D-03-0.145D-03-0.238D-03-0.159D-02 0.190D-02 Coeff-Com: 0.209D-01-0.580D-01 0.366D-01 0.100D+01 Coeff: 0.243D-04-0.263D-03-0.145D-03-0.238D-03-0.159D-02 0.190D-02 Coeff: 0.209D-01-0.580D-01 0.366D-01 0.100D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=5.26D-09 MaxDP=6.14D-08 DE=-1.48D-12 OVMax= 1.88D-07 SCF Done: E(UB+HF-LYP) = -258.098371021 A.U. after 10 cycles Convg = 0.5262D-08 -V/T = 2.5559 S**2 = 0.7545 KE= 1.658860302401D+02 PE=-7.063579602355D+02 EE= 2.086510427771D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Leave Link 502 at Mon Jun 2 10:22:34 2008, MaxMem= 1468006400 cpu: 5.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1119. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:22:35 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 10:22:35 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 10:22:37 2008, MaxMem= 1468006400 cpu: 3.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-7.67291826D+00 3.25637177D+00-2.14328536D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000005744 0.000021092 0.000005990 2 6 -0.000018492 0.000002074 0.000004721 3 8 0.000024235 -0.000023167 -0.000010711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024235 RMS 0.000015352 Leave Link 716 at Mon Jun 2 10:22:37 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023968 RMS 0.000020102 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= 8.88D-01 RLast= 9.45D-03 DXMaxT set to 6.12D-01 The second derivative matrix: R1 R2 A1 R1 0.04731 R2 -0.00699 1.42426 A1 0.00029 0.04942 0.05033 Eigenvalues --- 0.04707 0.04875 1.42607 RFO step: Lambda=-1.31984449D-08. Quartic linear search produced a step of -0.02268. Iteration 1 RMS(Cart)= 0.00034170 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15198 0.00001 0.00021 0.00008 0.00029 4.15227 R2 2.16267 0.00002 0.00000 0.00000 0.00000 2.16267 A1 3.14024 0.00002 -0.00003 0.00051 0.00048 3.14072 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000410 0.001800 YES RMS Displacement 0.000342 0.001200 YES Predicted change in Energy=-7.719605D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1971 -DE/DX = 0.0 ! ! R2 R(2,3) 1.1444 -DE/DX = 0.0 ! ! A1 A(1,2,3) 179.9227 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 2 0.269 Angstoms. Leave Link 103 at Mon Jun 2 10:22:38 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 -2.345515 1.349358 -0.957759 2 6 0 -1.355532 -0.181764 0.268210 3 8 0 -0.840560 -0.978724 0.908050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Ag 0.000000 2 C 2.197135 0.000000 3 O 3.341571 1.144436 0.000000 Symmetry turned off by external request. Stoichiometry CAgO(2+,2) Framework group CS[SG(CAgO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ):*************** 2.6696167 2.6696165 Leave Link 202 at Mon Jun 2 10:22:38 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.79315 -10.89051 -4.28092 -2.94435 -2.90415 Alpha occ. eigenvalues -- -2.90415 -1.69618 -1.09894 -1.02052 -0.99425 Alpha occ. eigenvalues -- -0.99424 -0.97056 -0.97055 -0.96171 -0.96171 Alpha occ. eigenvalues -- -0.93426 Alpha virt. eigenvalues -- -0.58514 -0.56490 -0.56490 -0.39978 -0.39978 Alpha virt. eigenvalues -- -0.34272 -0.27757 -0.19315 -0.19313 -0.17299 Alpha virt. eigenvalues -- -0.11422 -0.11422 0.02704 0.04775 0.04776 Alpha virt. eigenvalues -- 0.09743 0.09744 0.17999 0.22645 0.31094 Alpha virt. eigenvalues -- 0.35819 0.35819 0.98216 1.93258 Beta occ. eigenvalues -- -19.79312 -10.88190 -4.25669 -2.89840 -2.88859 Beta occ. eigenvalues -- -2.88859 -1.69245 -1.05945 -0.98617 -0.98616 Beta occ. eigenvalues -- -0.97917 -0.95856 -0.95856 -0.95623 -0.95622 Beta virt. eigenvalues -- -0.81488 -0.57615 -0.55205 -0.55205 -0.39593 Beta virt. eigenvalues -- -0.39593 -0.33542 -0.27544 -0.19223 -0.19222 Beta virt. eigenvalues -- -0.17276 -0.10901 -0.10901 0.04345 0.05288 Beta virt. eigenvalues -- 0.05289 0.09910 0.09911 0.19607 0.23483 Beta virt. eigenvalues -- 0.32123 0.35725 0.35725 0.98671 1.93570 Alpha Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -19.79315 -10.89051 -4.28092 -2.94435 -2.90415 1 1 Ag 1S 0.00034 0.00117 0.99291 0.00306 0.00000 2 2S 0.00038 0.00183 -0.01419 -0.00188 0.00000 3 3S -0.00021 0.00086 0.00398 0.00061 0.00000 4 4PX 0.00002 0.00011 0.00172 -0.45065 0.71661 5 4PY -0.00003 -0.00017 -0.00266 0.69692 0.65482 6 4PZ 0.00002 0.00013 0.00214 -0.55795 0.23912 7 5PX 0.00005 0.00122 -0.00416 0.00005 0.00067 8 5PY -0.00007 -0.00189 0.00644 -0.00008 0.00061 9 5PZ 0.00006 0.00151 -0.00515 0.00007 0.00022 10 6PX -0.00011 -0.00012 0.00110 -0.00029 0.00033 11 6PY 0.00017 0.00019 -0.00170 0.00045 0.00030 12 6PZ -0.00014 -0.00015 0.00136 -0.00036 0.00011 13 7D 0 0.00000 0.00000 -0.00033 0.00011 0.00035 14 7D+1 0.00002 -0.00004 0.00430 -0.00150 0.00078 15 7D-1 -0.00003 0.00005 -0.00665 0.00231 0.00031 16 7D+2 -0.00001 0.00002 -0.00242 0.00084 0.00119 17 7D-2 -0.00003 0.00004 -0.00537 0.00187 -0.00031 18 8D 0 0.00001 -0.00003 0.00018 -0.00001 0.00004 19 8D+1 -0.00010 0.00042 -0.00241 0.00013 0.00009 20 8D-1 0.00015 -0.00065 0.00373 -0.00020 0.00003 21 8D+2 0.00006 -0.00024 0.00135 -0.00007 0.00013 22 8D-2 0.00012 -0.00053 0.00301 -0.00016 -0.00003 23 2 C 1S 0.00010 0.99765 -0.00035 0.00130 0.00000 24 2S -0.00012 0.01438 -0.00120 -0.00400 0.00000 25 3S 0.00237 -0.00638 0.01017 -0.00043 0.00000 26 4PX -0.00014 0.00112 -0.00067 0.00227 0.00053 27 4PY 0.00022 -0.00174 0.00104 -0.00352 0.00048 28 4PZ -0.00018 0.00140 -0.00083 0.00282 0.00018 29 5PX 0.00069 0.00101 -0.00390 -0.00146 0.00051 30 5PY -0.00108 -0.00156 0.00603 0.00225 0.00047 31 5PZ 0.00086 0.00124 -0.00483 -0.00180 0.00017 32 3 O 1S 0.99885 -0.00032 -0.00002 -0.00005 0.00000 33 2S 0.00651 0.00055 -0.00012 -0.00101 0.00000 34 3S -0.00475 -0.00259 0.00188 0.00205 0.00000 35 4PX -0.00098 0.00014 -0.00022 0.00004 0.00004 36 4PY 0.00151 -0.00022 0.00034 -0.00007 0.00004 37 4PZ -0.00121 0.00017 -0.00027 0.00005 0.00001 38 5PX 0.00076 0.00065 0.00084 0.00023 -0.00044 39 5PY -0.00117 -0.00101 -0.00129 -0.00036 -0.00040 40 5PZ 0.00094 0.00082 0.00103 0.00029 -0.00015 6 7 8 9 10 O O O O O EIGENVALUES -- -2.90415 -1.69618 -1.09894 -1.02052 -0.99425 1 1 Ag 1S 0.00000 -0.00802 -0.01443 0.00551 0.00000 2 2S 0.00000 0.00060 0.09766 0.01958 0.00000 3 3S 0.00000 -0.00825 -0.03350 0.01754 0.00000 4 4PX -0.53198 -0.00146 -0.02606 -0.00243 -0.00585 5 4PY 0.29206 0.00227 0.04030 0.00376 -0.00488 6 4PZ 0.79448 -0.00182 -0.03227 -0.00301 -0.00137 7 5PX -0.00050 0.00198 0.02005 0.01192 0.01124 8 5PY 0.00027 -0.00307 -0.03101 -0.01844 0.00938 9 5PZ 0.00074 0.00247 0.02483 0.01474 0.00264 10 6PX -0.00024 -0.00117 -0.00805 0.00160 -0.00296 11 6PY 0.00013 0.00181 0.01246 -0.00248 -0.00247 12 6PZ 0.00036 -0.00144 -0.00997 0.00199 -0.00069 13 7D 0 0.00118 0.00004 -0.01452 -0.01796 0.13634 14 7D+1 0.00009 -0.00054 0.19141 0.23610 0.39906 15 7D-1 -0.00060 0.00083 -0.29604 -0.36515 0.18157 16 7D+2 -0.00005 0.00030 -0.10759 -0.13272 0.62042 17 7D-2 0.00077 0.00067 -0.23908 -0.29494 -0.19278 18 8D 0 0.00013 -0.00069 -0.00334 -0.00361 0.02948 19 8D+1 0.00001 0.00912 0.04407 0.04739 0.08628 20 8D-1 -0.00007 -0.01410 -0.06816 -0.07329 0.03925 21 8D+2 -0.00001 -0.00512 -0.02477 -0.02664 0.13413 22 8D-2 0.00009 -0.01139 -0.05504 -0.05920 -0.04168 23 2 C 1S 0.00000 -0.12310 -0.16243 0.05894 0.00000 24 2S 0.00000 0.26725 0.40143 -0.18003 0.00000 25 3S 0.00000 0.06659 0.27074 -0.10126 0.00000 26 4PX -0.00039 0.11650 -0.10453 -0.12082 0.18193 27 4PY 0.00022 -0.18030 0.16169 0.18690 0.15185 28 4PZ 0.00059 0.14475 -0.12953 -0.14975 0.04271 29 5PX -0.00038 -0.02223 -0.02798 0.01856 0.02303 30 5PY 0.00021 0.03440 0.04329 -0.02873 0.01922 31 5PZ 0.00057 -0.02761 -0.03469 0.02307 0.00541 32 3 O 1S 0.00000 -0.20887 0.08729 -0.10592 0.00000 33 2S 0.00000 0.47502 -0.21194 0.24049 0.00000 34 3S 0.00000 0.26190 -0.19111 0.37018 0.00000 35 4PX -0.00003 -0.11354 -0.08369 0.21605 0.19203 36 4PY 0.00002 0.17571 0.12948 -0.33444 0.16027 37 4PZ 0.00004 -0.14106 -0.10380 0.26878 0.04508 38 5PX 0.00032 0.01194 -0.01972 0.02539 0.05036 39 5PY -0.00018 -0.01847 0.03052 -0.03932 0.04203 40 5PZ -0.00048 0.01484 -0.02450 0.03164 0.01182 11 12 13 14 15 O O O O O EIGENVALUES -- -0.99424 -0.97056 -0.97055 -0.96171 -0.96171 1 1 Ag 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 2 2S 0.00001 0.00000 0.00000 0.00000 0.00005 3 3S -0.00001 0.00000 0.00000 0.00000 -0.00003 4 4PX 0.00368 0.00000 0.00000 -0.00438 0.00292 5 4PY -0.00264 0.00000 0.00000 -0.00378 -0.00188 6 4PZ -0.00628 0.00000 0.00000 -0.00119 -0.00478 7 5PX -0.00708 0.00000 0.00000 0.00267 -0.00180 8 5PY 0.00509 0.00000 0.00000 0.00231 0.00118 9 5PZ 0.01206 0.00000 0.00000 0.00072 0.00289 10 6PX 0.00186 0.00000 0.00000 0.00064 -0.00043 11 6PY -0.00134 0.00000 0.00000 0.00056 0.00028 12 6PZ -0.00317 0.00000 0.00000 0.00017 0.00070 13 7D 0 0.62327 0.09517 -0.52959 -0.08138 -0.32650 14 7D+1 0.07942 0.57872 0.33445 -0.21144 -0.03621 15 7D-1 -0.29773 0.46215 -0.27345 -0.09123 0.16002 16 7D+2 0.01904 -0.49484 0.15776 -0.32723 -0.00044 17 7D-2 0.38607 0.10797 0.56754 0.09594 -0.20609 18 8D 0 0.13475 0.02045 -0.11384 -0.01739 -0.06976 19 8D+1 0.01716 0.12439 0.07189 -0.04518 -0.00775 20 8D-1 -0.06436 0.09934 -0.05877 -0.01949 0.03421 21 8D+2 0.00412 -0.10636 0.03391 -0.06992 -0.00009 22 8D-2 0.08347 0.02321 0.12199 0.02050 -0.04402 23 2 C 1S 0.00003 0.00000 0.00000 0.00000 0.00001 24 2S -0.00008 0.00000 0.00000 0.00000 -0.00004 25 3S 0.00000 0.00000 0.00000 0.00001 0.00009 26 4PX -0.11460 -0.00004 -0.00007 0.30746 -0.20621 27 4PY 0.08242 0.00002 -0.00007 0.26539 0.13444 28 4PZ 0.19512 0.00006 -0.00002 0.08311 0.33356 29 5PX -0.01450 -0.00001 -0.00001 0.03354 -0.02252 30 5PY 0.01043 0.00000 -0.00001 0.02896 0.01469 31 5PZ 0.02470 0.00001 0.00000 0.00907 0.03637 32 3 O 1S 0.00001 0.00000 0.00000 0.00000 0.00001 33 2S -0.00002 0.00000 0.00000 0.00000 -0.00003 34 3S -0.00007 0.00000 0.00000 -0.00001 -0.00007 35 4PX -0.12104 -0.00005 -0.00009 0.42521 -0.28527 36 4PY 0.08712 0.00002 -0.00009 0.36704 0.18606 37 4PZ 0.20586 0.00007 -0.00004 0.11493 0.46121 38 5PX -0.03174 -0.00001 -0.00003 0.12668 -0.08497 39 5PY 0.02283 0.00001 -0.00003 0.10935 0.05541 40 5PZ 0.05400 0.00002 -0.00001 0.03424 0.13742 16 17 18 19 20 O V V V V EIGENVALUES -- -0.93426 -0.58514 -0.56490 -0.56490 -0.39978 1 1 Ag 1S 0.00754 0.11943 -0.00004 -0.00043 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-0.04716 0.00352 0.00467 -0.01276 27 4PY 0.00350 0.07296 -0.00543 -0.01276 0.01616 28 4PZ -0.00282 -0.05854 0.00435 0.01023 -0.01583 29 5PX -0.00335 -0.00599 0.00176 0.00214 -0.00298 30 5PY 0.00518 0.00927 -0.00272 -0.00298 0.00482 31 5PZ -0.00415 -0.00743 0.00218 0.00239 -0.00369 32 3 O 1S -0.00004 0.00225 -0.00287 -0.00094 0.00145 33 2S 0.00078 -0.00818 0.00673 0.00346 -0.00535 34 3S 0.00578 0.01664 0.00825 -0.00182 0.00282 35 4PX 0.00425 0.02255 0.00517 -0.00679 0.00230 36 4PY -0.00658 -0.03491 -0.00799 0.00231 -0.00887 37 4PZ 0.00527 0.02805 0.00640 -0.00187 0.00289 38 5PX 0.00131 0.00195 0.00071 -0.00192 -0.00032 39 5PY -0.00202 -0.00301 -0.00110 -0.00032 -0.00163 40 5PZ 0.00161 0.00241 0.00088 0.00026 -0.00040 6 7 8 9 10 6 4PZ 1.00205 7 5PX -0.00201 0.00170 8 5PY 0.00310 -0.00226 0.00373 9 5PZ -0.00169 0.00181 -0.00280 0.00248 10 6PX 0.00043 -0.00031 0.00039 -0.00031 0.00010 11 6PY -0.00067 0.00039 -0.00065 0.00048 -0.00012 12 6PZ 0.00101 -0.00031 0.00048 -0.00044 0.00010 13 7D 0 -0.00166 -0.00241 0.00373 0.00699 0.00086 14 7D+1 0.00260 0.00220 0.00551 0.00024 -0.00138 15 7D-1 -0.00402 0.00551 -0.00276 -0.00037 -0.00087 16 7D+2 -0.00201 0.00665 0.00409 0.00248 -0.00188 17 7D-2 -0.00446 -0.00274 -0.00224 0.00551 0.00172 18 8D 0 -0.00042 -0.00054 0.00084 0.00149 0.00019 19 8D+1 -0.00007 0.00074 0.00078 0.00038 -0.00037 20 8D-1 0.00011 0.00078 0.00004 -0.00059 -0.00008 21 8D+2 -0.00012 0.00129 0.00112 0.00035 -0.00037 22 8D-2 -0.00026 -0.00093 0.00003 0.00078 0.00046 23 2 C 1S 0.00766 -0.00417 0.00645 -0.00516 0.00173 24 2S -0.01693 0.01192 -0.01843 0.01476 -0.00449 25 3S -0.01768 0.01249 -0.01932 0.01547 -0.00338 26 4PX 0.01021 -0.00541 0.01621 -0.01298 0.00078 27 4PY -0.01580 0.01623 -0.02002 0.02008 -0.00211 28 4PZ 0.00910 -0.01302 0.02014 -0.01104 0.00169 29 5PX 0.00239 -0.00053 0.00177 -0.00142 0.00029 30 5PY -0.00369 0.00177 -0.00212 0.00219 -0.00057 31 5PZ 0.00317 -0.00142 0.00219 -0.00114 0.00046 32 3 O 1S -0.00116 -0.00067 0.00104 -0.00083 -0.00064 33 2S 0.00428 0.00090 -0.00139 0.00111 0.00138 34 3S -0.00226 0.00606 -0.00936 0.00749 0.00124 35 4PX -0.00184 0.01006 -0.00651 0.00520 0.00019 36 4PY 0.00285 -0.00652 0.01592 -0.00805 -0.00107 37 4PZ -0.00761 0.00523 -0.00809 0.01230 0.00086 38 5PX 0.00026 0.00181 -0.00032 0.00025 0.00002 39 5PY -0.00040 -0.00032 0.00209 -0.00039 -0.00021 40 5PZ -0.00181 0.00025 -0.00039 0.00191 0.00017 11 12 13 14 15 11 6PY 0.00021 12 6PZ -0.00015 0.00014 13 7D 0 -0.00133 -0.00230 0.81072 14 7D+1 -0.00087 -0.00087 -0.00113 0.81622 15 7D-1 -0.00059 0.00134 0.00175 -0.00582 0.82146 16 7D+2 -0.00193 -0.00039 -0.00065 -0.00404 0.00216 17 7D-2 -0.00048 -0.00087 -0.00144 -0.00400 0.00802 18 8D 0 -0.00030 -0.00049 0.17462 0.00000 -0.00001 19 8D+1 -0.00008 -0.00027 0.00000 0.17356 0.00193 20 8D-1 -0.00029 0.00042 -0.00001 0.00193 0.17183 21 8D+2 -0.00048 -0.00004 -0.00014 0.00049 -0.00120 22 8D-2 -0.00024 -0.00008 -0.00031 0.00163 -0.00233 23 2 C 1S -0.00268 0.00215 -0.00034 0.00443 -0.00685 24 2S 0.00694 -0.00555 0.00086 -0.01133 0.01752 25 3S 0.00523 -0.00419 0.00307 -0.04028 0.06230 26 4PX -0.00210 0.00168 -0.00451 0.00857 0.00199 27 4PY 0.00267 -0.00260 0.00697 0.00197 0.00680 28 4PZ -0.00261 0.00151 0.01149 0.00642 -0.00992 29 5PX -0.00057 0.00046 -0.00162 0.00621 -0.00506 30 5PY 0.00081 -0.00071 0.00250 -0.00506 0.01076 31 5PZ -0.00071 0.00049 0.00309 0.00643 -0.00994 32 3 O 1S 0.00099 -0.00080 0.00012 -0.00157 0.00242 33 2S -0.00213 0.00171 -0.00037 0.00483 -0.00747 34 3S -0.00191 0.00154 -0.00073 0.00934 -0.01445 35 4PX -0.00107 0.00086 0.00965 -0.01690 -0.00693 36 4PY 0.00116 -0.00133 -0.01493 -0.00691 -0.01068 37 4PZ -0.00133 0.00057 -0.02506 -0.01177 0.01820 38 5PX -0.00021 0.00017 0.00475 -0.00894 -0.00225 39 5PY 0.00022 -0.00026 -0.00734 -0.00224 -0.00692 40 5PZ -0.00027 0.00010 -0.01212 -0.00662 0.01023 16 17 18 19 20 16 7D+2 0.81200 17 7D-2 0.00340 0.81801 18 8D 0 -0.00014 -0.00031 0.03761 19 8D+1 0.00049 0.00163 0.00004 0.03707 20 8D-1 -0.00120 -0.00233 -0.00007 0.00084 0.03631 21 8D+2 0.17424 -0.00080 -0.00002 0.00031 -0.00047 22 8D-2 -0.00080 0.17283 -0.00005 0.00068 -0.00105 23 2 C 1S -0.00249 -0.00553 0.00008 -0.00101 0.00156 24 2S 0.00637 0.01415 -0.00023 0.00305 -0.00472 25 3S 0.02264 0.05033 0.00039 -0.00510 0.00789 26 4PX 0.00868 -0.01072 -0.00106 0.00179 0.00091 27 4PY 0.01121 0.00550 0.00165 0.00091 0.00097 28 4PZ 0.00087 0.00192 0.00280 0.00119 -0.00184 29 5PX 0.00054 -0.00776 -0.00032 0.00087 -0.00032 30 5PY 0.00652 0.00869 0.00050 -0.00032 0.00116 31 5PZ -0.00228 -0.00506 0.00075 0.00079 -0.00122 32 3 O 1S 0.00088 0.00196 0.00015 -0.00194 0.00300 33 2S -0.00272 -0.00604 -0.00033 0.00430 -0.00664 34 3S -0.00525 -0.01168 -0.00029 0.00374 -0.00578 35 4PX -0.01977 0.02112 0.00201 -0.00439 0.00018 36 4PY -0.02281 -0.00867 -0.00311 0.00018 -0.00456 37 4PZ -0.00308 -0.00682 -0.00492 -0.00363 0.00561 38 5PX -0.00921 0.01117 0.00097 -0.00177 -0.00058 39 5PY -0.01172 -0.00561 -0.00151 -0.00058 -0.00124 40 5PZ -0.00099 -0.00220 -0.00251 -0.00127 0.00197 21 22 23 24 25 21 8D+2 0.03744 22 8D-2 -0.00038 0.03676 23 2 C 1S 0.00057 0.00126 1.04743 24 2S -0.00172 -0.00381 -0.10937 0.29685 25 3S 0.00287 0.00637 -0.08699 0.19203 0.15921 26 4PX 0.00225 -0.00224 0.01353 -0.02470 -0.06177 27 4PY 0.00246 0.00078 -0.02094 0.03823 0.09557 28 4PZ 0.00041 0.00091 0.01681 -0.03069 -0.07667 29 5PX 0.00042 -0.00109 0.01117 -0.02427 -0.01664 30 5PY 0.00101 0.00093 -0.01728 0.03755 0.02575 31 5PZ -0.00014 -0.00032 0.01386 -0.03011 -0.02064 32 3 O 1S 0.00109 0.00242 0.00724 -0.00642 0.01594 33 2S -0.00242 -0.00537 -0.01299 0.00632 -0.03849 34 3S -0.00210 -0.00467 0.00441 -0.04467 -0.02869 35 4PX -0.00339 0.00549 0.02748 -0.07547 -0.01115 36 4PY -0.00545 -0.00369 -0.04253 0.11682 0.01724 37 4PZ 0.00010 0.00022 0.03417 -0.09385 -0.01382 38 5PX -0.00194 0.00221 0.00223 -0.00580 -0.00190 39 5PY -0.00235 -0.00101 -0.00346 0.00899 0.00294 40 5PZ -0.00026 -0.00057 0.00279 -0.00726 -0.00238 26 27 28 29 30 26 4PX 0.26256 27 4PY -0.05060 0.30816 28 4PZ 0.04061 -0.06285 0.28030 29 5PX 0.02316 0.00454 -0.00365 0.00446 30 5PY 0.00454 0.01906 0.00565 -0.00230 0.00654 31 5PZ -0.00366 0.00567 0.02154 0.00185 -0.00286 32 3 O 1S -0.01564 0.02420 -0.01942 0.00147 -0.00228 33 2S 0.03973 -0.06148 0.04935 -0.00108 0.00167 34 3S -0.02660 0.04116 -0.03306 0.00295 -0.00457 35 4PX 0.17698 0.18867 -0.15147 0.03248 0.00186 36 4PY 0.18867 0.00692 0.23441 0.00186 0.03080 37 4PZ -0.15145 0.23437 0.11074 -0.00150 0.00232 38 5PX 0.06573 0.03270 -0.02625 0.00812 0.00253 39 5PY 0.03270 0.03627 0.04062 0.00253 0.00584 40 5PZ -0.02623 0.04059 0.05428 -0.00203 0.00314 31 32 33 34 35 31 5PZ 0.00526 32 3 O 1S 0.00184 1.06084 33 2S -0.00136 -0.13781 0.33033 34 3S 0.00366 -0.11951 0.26093 0.26829 35 4PX -0.00150 -0.01142 0.02245 0.09110 0.40391 36 4PY 0.00232 0.01768 -0.03475 -0.14098 -0.01638 37 4PZ 0.03182 -0.01419 0.02790 0.11317 0.01314 38 5PX -0.00203 -0.00665 0.01682 0.01946 0.10041 39 5PY 0.00314 0.01030 -0.02603 -0.03012 0.02240 40 5PZ 0.00724 -0.00827 0.02090 0.02418 -0.01799 36 37 38 39 40 36 4PY 0.41867 37 4PZ -0.02033 0.40964 38 5PX 0.02239 -0.01797 0.02837 39 5PY 0.08022 0.02782 0.00812 0.02105 40 5PZ 0.02783 0.09254 -0.00652 0.01009 0.02552 BETA DENSITY MATRIX. 1 2 3 4 5 1 1 Ag 1S 0.98670 2 2S -0.01348 0.02202 3 3S 0.00480 -0.00367 0.00150 4 4PX 0.00064 -0.00264 0.00069 1.00044 5 4PY -0.00099 0.00409 -0.00107 -0.00113 1.00146 6 4PZ 0.00079 -0.00327 0.00085 0.00091 -0.00141 7 5PX -0.00346 0.00498 -0.00068 0.00017 0.00038 8 5PY 0.00536 -0.00770 0.00105 0.00038 -0.00018 9 5PZ -0.00429 0.00616 -0.00084 -0.00031 0.00047 10 6PX 0.00107 -0.00114 0.00034 0.00065 -0.00009 11 6PY -0.00166 0.00177 -0.00052 -0.00009 0.00073 12 6PZ 0.00133 -0.00141 0.00042 0.00007 -0.00011 13 7D 0 -0.00017 -0.00268 0.00033 0.00100 -0.00155 14 7D+1 0.00225 0.03534 -0.00434 -0.00724 0.00940 15 7D-1 -0.00349 -0.05466 0.00671 0.00940 -0.01570 16 7D+2 -0.00127 -0.01986 0.00244 0.00248 -0.00673 17 7D-2 -0.00282 -0.04415 0.00542 0.00904 -0.01268 18 8D 0 0.00011 -0.00071 0.00010 0.00030 -0.00047 19 8D+1 -0.00144 0.00938 -0.00132 -0.00167 0.00190 20 8D-1 0.00222 -0.01451 0.00204 0.00190 -0.00338 21 8D+2 0.00081 -0.00527 0.00074 0.00033 -0.00162 22 8D-2 0.00179 -0.01172 0.00165 0.00209 -0.00273 23 2 C 1S 0.00344 -0.01599 0.00806 0.00380 -0.00588 24 2S -0.00797 0.03850 -0.01772 -0.00792 0.01226 25 3S 0.00518 0.03372 -0.01132 -0.00882 0.01364 26 4PX -0.00285 -0.02446 0.00056 0.00065 -0.00553 27 4PY 0.00442 0.03784 -0.00086 -0.00553 0.00562 28 4PZ -0.00356 -0.03034 0.00068 0.00442 -0.00684 29 5PX -0.00319 -0.00331 0.00146 0.00180 -0.00211 30 5PY 0.00494 0.00512 -0.00225 -0.00211 0.00370 31 5PZ -0.00395 -0.00410 0.00181 0.00169 -0.00261 32 3 O 1S -0.00014 0.00301 -0.00300 -0.00109 0.00168 33 2S 0.00080 -0.00828 0.00686 0.00330 -0.00511 34 3S 0.00703 0.00594 0.00976 0.00107 -0.00165 35 4PX 0.00438 0.00815 0.00672 -0.00376 -0.00169 36 4PY -0.00677 -0.01261 -0.01039 -0.00168 -0.00225 37 4PZ 0.00542 0.01013 0.00833 0.00134 -0.00207 38 5PX 0.00115 0.00018 0.00090 -0.00167 -0.00069 39 5PY -0.00177 -0.00028 -0.00140 -0.00069 -0.00105 40 5PZ 0.00141 0.00022 0.00112 0.00055 -0.00085 6 7 8 9 10 6 4PZ 1.00083 7 5PX -0.00030 0.00132 8 5PY 0.00047 -0.00174 0.00288 9 5PZ 0.00004 0.00139 -0.00215 0.00191 10 6PX 0.00007 -0.00027 0.00035 -0.00028 0.00009 11 6PY -0.00011 0.00035 -0.00058 0.00043 -0.00012 12 6PZ 0.00068 -0.00028 0.00043 -0.00039 0.00010 13 7D 0 -0.00077 -0.00311 0.00480 0.00603 0.00095 14 7D+1 -0.00846 0.01165 -0.00920 0.01196 -0.00272 15 7D-1 0.01309 -0.00920 0.01993 -0.01850 0.00124 16 7D+2 0.00423 0.00126 0.01228 -0.00414 -0.00110 17 7D-2 0.00940 -0.01454 0.01609 -0.00920 0.00339 18 8D 0 -0.00040 -0.00071 0.00110 0.00129 0.00022 19 8D+1 -0.00188 0.00294 -0.00261 0.00310 -0.00070 20 8D-1 0.00290 -0.00261 0.00529 -0.00479 0.00042 21 8D+2 0.00085 0.00006 0.00303 -0.00117 -0.00019 22 8D-2 0.00190 -0.00367 0.00427 -0.00261 0.00087 23 2 C 1S 0.00471 -0.00240 0.00371 -0.00298 0.00148 24 2S -0.00981 0.00736 -0.01139 0.00913 -0.00381 25 3S 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0.04996 -0.08283 17 7D-2 -0.00310 0.00124 -0.01134 0.11782 -0.17972 18 8D 0 -0.00034 -0.00046 0.17714 0.00147 -0.00228 19 8D+1 0.00042 -0.00068 0.00147 0.15914 0.02762 20 8D-1 -0.00108 0.00105 -0.00228 0.02762 0.13428 21 8D+2 -0.00077 0.00019 -0.00065 0.01030 -0.01537 22 8D-2 -0.00087 0.00042 -0.00145 0.02222 -0.03462 23 2 C 1S -0.00229 0.00184 0.00171 -0.02243 0.03468 24 2S 0.00589 -0.00472 -0.00342 0.04492 -0.06948 25 3S 0.00413 -0.00331 -0.00344 0.04526 -0.07000 26 4PX -0.00115 0.00092 -0.00140 -0.03803 0.07580 27 4PY 0.00163 -0.00142 0.00216 0.07583 -0.10630 28 4PZ -0.00142 0.00099 0.01730 -0.05196 0.08036 29 5PX -0.00050 0.00040 -0.00106 -0.00220 0.00828 30 5PY 0.00074 -0.00062 0.00164 0.00828 -0.00966 31 5PZ -0.00062 0.00047 0.00415 -0.00409 0.00632 32 3 O 1S 0.00103 -0.00083 0.00018 -0.00240 0.00371 33 2S -0.00218 0.00175 -0.00015 0.00197 -0.00304 34 3S -0.00232 0.00186 -0.00246 0.03210 -0.04964 35 4PX -0.00134 0.00108 0.00679 0.01444 -0.05349 36 4PY 0.00214 -0.00166 -0.01050 -0.05350 0.06260 37 4PZ -0.00167 0.00140 -0.02649 0.02661 -0.04117 38 5PX -0.00021 0.00017 0.00416 -0.00376 -0.00948 39 5PY 0.00037 -0.00026 -0.00643 -0.00947 0.00476 40 5PZ -0.00026 0.00026 -0.01199 -0.00043 0.00066 16 17 18 19 20 16 7D+2 0.77766 17 7D-2 -0.06466 0.66302 18 8D 0 -0.00065 -0.00145 0.03891 19 8D+1 0.01030 0.02222 0.00034 0.03558 20 8D-1 -0.01537 -0.03462 -0.00053 0.00484 0.03122 21 8D+2 0.17158 -0.01265 -0.00003 0.00200 -0.00258 22 8D-2 -0.01265 0.14916 -0.00007 0.00382 -0.00614 23 2 C 1S 0.01261 0.02802 0.00053 -0.00702 0.01086 24 2S -0.02525 -0.05613 -0.00117 0.01539 -0.02380 25 3S -0.02544 -0.05655 -0.00099 0.01313 -0.02030 26 4PX 0.03642 0.04751 -0.00017 -0.00909 0.01748 27 4PY -0.02890 -0.08587 0.00027 0.01749 -0.02484 28 4PZ 0.03419 0.07600 0.00362 -0.01226 0.01896 29 5PX 0.00556 0.00275 -0.00019 -0.00096 0.00252 30 5PY -0.00072 -0.00781 0.00029 0.00252 -0.00323 31 5PZ 0.00373 0.00830 0.00093 -0.00148 0.00229 32 3 O 1S 0.00135 0.00300 0.00017 -0.00225 0.00348 33 2S -0.00111 -0.00246 -0.00030 0.00394 -0.00609 34 3S -0.01805 -0.04012 -0.00073 0.00954 -0.01476 35 4PX -0.03570 -0.01803 0.00168 0.00231 -0.01093 36 4PY 0.00491 0.05054 -0.00260 -0.01092 0.01214 37 4PZ -0.02410 -0.05354 -0.00615 0.00490 -0.00758 38 5PX -0.01143 0.00471 0.00095 -0.00081 -0.00227 39 5PY -0.00704 0.00383 -0.00147 -0.00227 0.00123 40 5PZ -0.00425 -0.00944 -0.00276 -0.00003 0.00005 21 22 23 24 25 21 8D+2 0.03792 22 8D-2 -0.00229 0.03386 23 2 C 1S 0.00395 0.00877 1.03850 24 2S -0.00865 -0.01922 -0.08732 0.24166 25 3S -0.00738 -0.01640 -0.06258 0.13523 0.09004 26 4PX 0.00814 0.01136 -0.00358 0.01667 -0.01425 27 4PY -0.00707 -0.02007 0.00555 -0.02581 0.02203 28 4PZ 0.00789 0.01754 -0.00447 0.02074 -0.01761 29 5PX 0.00146 0.00120 0.00937 -0.02002 -0.01137 30 5PY -0.00058 -0.00261 -0.01450 0.03098 0.01760 31 5PZ 0.00114 0.00252 0.01162 -0.02485 -0.01410 32 3 O 1S 0.00127 0.00282 0.00685 -0.00542 0.01874 33 2S -0.00221 -0.00492 -0.01306 0.00631 -0.04171 34 3S -0.00537 -0.01193 0.01241 -0.06431 -0.05563 35 4PX -0.00781 -0.00289 0.03665 -0.09625 -0.04015 36 4PY 0.00020 0.00980 -0.05672 0.14898 0.06212 37 4PZ -0.00491 -0.01091 0.04556 -0.11967 -0.04985 38 5PX -0.00266 0.00101 0.00337 -0.00828 -0.00547 39 5PY -0.00157 0.00099 -0.00522 0.01282 0.00847 40 5PZ -0.00102 -0.00226 0.00421 -0.01033 -0.00681 26 27 28 29 30 26 4PX 0.20857 27 4PY -0.01348 0.22071 28 4PZ 0.01080 -0.01671 0.21323 29 5PX 0.01642 0.00858 -0.00690 0.00362 30 5PY 0.00858 0.00868 0.01067 -0.00185 0.00528 31 5PZ -0.00689 0.01067 0.01338 0.00148 -0.00229 32 3 O 1S -0.01521 0.02354 -0.01889 0.00125 -0.00194 33 2S 0.03634 -0.05624 0.04514 -0.00078 0.00121 34 3S -0.01552 0.02402 -0.01929 0.00482 -0.00746 35 4PX 0.18502 0.15965 -0.12817 0.03271 -0.00206 36 4PY 0.15965 0.04112 0.19834 -0.00206 0.03457 37 4PZ -0.12815 0.19832 0.12898 0.00165 -0.00255 38 5PX 0.06603 0.03008 -0.02415 0.00805 0.00190 39 5PY 0.03008 0.03892 0.03737 0.00190 0.00633 40 5PZ -0.02413 0.03735 0.05549 -0.00152 0.00236 31 32 33 34 35 31 5PZ 0.00426 32 3 O 1S 0.00157 1.06107 33 2S -0.00098 -0.13832 0.33124 34 3S 0.00598 -0.12125 0.26608 0.27028 35 4PX 0.00165 -0.01083 0.02270 0.08324 0.41378 36 4PY -0.00255 0.01676 -0.03513 -0.12881 0.01078 37 4PZ 0.03342 -0.01345 0.02821 0.10340 -0.00867 38 5PX -0.00153 -0.00630 0.01615 0.01848 0.10761 39 5PY 0.00236 0.00975 -0.02500 -0.02860 0.02745 40 5PZ 0.00738 -0.00783 0.02008 0.02296 -0.02204 36 37 38 39 40 36 4PY 0.40405 37 4PZ 0.01342 0.40996 38 5PX 0.02745 -0.02203 0.03118 39 5PY 0.08287 0.03410 0.00964 0.02249 40 5PZ 0.03411 0.09797 -0.00773 0.01197 0.02780 Full Mulliken population analysis: 1 2 3 4 5 1 1 Ag 1S 1.97293 2 2S 0.00646 0.06204 3 3S 0.00231 -0.00668 0.00326 4 4PX 0.00000 0.00000 0.00000 2.00164 5 4PY 0.00000 0.00000 0.00000 0.00000 2.00488 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -0.00012 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.00061 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00009 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.00012 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 -0.00121 0.00061 0.00000 0.00000 24 2S -0.00009 0.01816 -0.00803 -0.00014 -0.00032 25 3S 0.00083 0.03401 -0.01124 -0.00074 -0.00177 26 4PX 0.00006 0.00502 -0.00015 -0.00002 -0.00032 27 4PY 0.00015 0.01202 -0.00036 -0.00032 -0.00045 28 4PZ 0.00010 0.00772 -0.00023 -0.00021 -0.00049 29 5PX 0.00068 0.00167 -0.00046 0.00007 -0.00030 30 5PY 0.00163 0.00399 -0.00111 -0.00030 -0.00031 31 5PZ 0.00105 0.00256 -0.00071 -0.00019 -0.00046 32 3 O 1S 0.00000 0.00001 -0.00006 0.00000 0.00000 33 2S 0.00000 -0.00024 0.00083 0.00000 0.00000 34 3S 0.00000 0.00108 0.00258 0.00000 0.00000 35 4PX 0.00000 -0.00023 -0.00014 0.00000 0.00000 36 4PY 0.00000 -0.00056 -0.00033 0.00000 0.00000 37 4PZ 0.00000 -0.00036 -0.00022 0.00000 0.00000 38 5PX 0.00000 -0.00012 -0.00010 0.00000 0.00000 39 5PY -0.00001 -0.00028 -0.00025 0.00000 0.00001 40 5PZ -0.00001 -0.00018 -0.00016 0.00000 0.00000 6 7 8 9 10 6 4PZ 2.00288 7 5PX 0.00000 0.00301 8 5PY 0.00000 0.00000 0.00662 9 5PZ -0.00031 0.00000 0.00000 0.00439 10 6PX 0.00000 -0.00038 0.00000 0.00000 0.00019 11 6PY 0.00000 0.00000 -0.00081 0.00000 0.00000 12 6PZ 0.00010 0.00000 0.00000 -0.00054 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 -0.00020 -0.00048 -0.00031 0.00006 24 2S -0.00021 0.00317 0.00758 0.00486 -0.00090 25 3S -0.00113 0.00495 0.01185 0.00760 -0.00124 26 4PX -0.00021 -0.00054 0.00251 0.00161 0.00010 27 4PY -0.00049 0.00252 0.00062 0.00386 -0.00007 28 4PZ -0.00013 0.00162 0.00387 -0.00058 -0.00005 29 5PX -0.00019 -0.00022 0.00064 0.00041 0.00018 30 5PY -0.00046 0.00064 -0.00028 0.00098 -0.00009 31 5PZ -0.00002 0.00041 0.00098 -0.00037 -0.00006 32 3 O 1S 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 33 2S 0.00000 0.00006 0.00013 0.00008 0.00017 34 3S 0.00000 0.00079 0.00189 0.00121 0.00036 35 4PX 0.00000 -0.00004 -0.00020 -0.00013 0.00001 36 4PY 0.00000 -0.00020 -0.00053 -0.00031 -0.00003 37 4PZ 0.00000 -0.00013 -0.00031 -0.00019 -0.00002 38 5PX 0.00000 0.00001 -0.00003 -0.00002 0.00002 39 5PY 0.00000 -0.00003 -0.00032 -0.00005 -0.00003 40 5PZ 0.00001 -0.00002 -0.00005 -0.00011 -0.00002 11 12 13 14 15 11 6PY 0.00041 12 6PZ 0.00000 0.00028 13 7D 0 0.00000 0.00000 1.61725 14 7D+1 0.00000 0.00000 0.00000 1.53214 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.40718 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 0.14906 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.14099 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.12971 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 0.00014 0.00009 0.00000 0.00000 -0.00001 24 2S -0.00214 -0.00137 0.00000 0.00035 0.00085 25 3S -0.00296 -0.00190 0.00000 0.00011 0.00027 26 4PX -0.00007 -0.00005 0.00002 0.00020 0.00193 27 4PY 0.00022 -0.00011 0.00004 0.00193 0.00288 28 4PZ -0.00011 0.00016 0.00035 0.00056 0.00134 29 5PX -0.00009 -0.00006 0.00003 0.00004 0.00010 30 5PY 0.00037 -0.00013 0.00008 0.00010 -0.00002 31 5PZ -0.00013 0.00027 0.00026 0.00000 -0.00001 32 3 O 1S -0.00003 -0.00002 0.00000 0.00000 0.00000 33 2S 0.00041 0.00026 0.00000 0.00000 0.00000 34 3S 0.00087 0.00056 0.00000 0.00002 0.00005 35 4PX -0.00003 -0.00002 0.00000 0.00000 0.00000 36 4PY 0.00000 -0.00005 0.00000 0.00000 0.00000 37 4PZ -0.00005 0.00002 0.00000 0.00000 0.00000 38 5PX -0.00003 -0.00002 0.00000 0.00002 -0.00005 39 5PY 0.00001 -0.00004 -0.00001 -0.00005 0.00001 40 5PZ -0.00004 0.00002 -0.00003 0.00002 0.00004 16 17 18 19 20 16 7D+2 1.58966 17 7D-2 0.00000 1.48103 18 8D 0 0.00000 0.00000 0.07652 19 8D+1 0.00000 0.00000 0.00000 0.07265 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.06753 21 8D+2 0.14654 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.13645 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 -0.00001 0.00000 -0.00019 -0.00045 24 2S 0.00011 0.00055 0.00001 0.00233 0.00556 25 3S 0.00004 0.00017 0.00001 0.00110 0.00264 26 4PX 0.00075 0.00031 0.00005 -0.00001 0.00265 27 4PY 0.00004 0.00188 0.00011 0.00266 0.00306 28 4PZ 0.00039 0.00193 0.00076 0.00043 0.00103 29 5PX 0.00022 0.00006 0.00004 -0.00001 0.00033 30 5PY 0.00011 -0.00001 0.00010 0.00033 0.00009 31 5PZ 0.00002 0.00010 0.00038 -0.00002 -0.00005 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 0.00000 0.00003 0.00008 34 3S 0.00001 0.00003 0.00000 0.00029 0.00070 35 4PX 0.00000 0.00000 0.00000 0.00001 -0.00007 36 4PY 0.00000 0.00000 0.00000 -0.00007 -0.00007 37 4PZ 0.00000 0.00000 -0.00003 -0.00001 -0.00001 38 5PX -0.00005 0.00003 -0.00002 0.00004 -0.00018 39 5PY 0.00002 0.00001 -0.00004 -0.00018 0.00000 40 5PZ -0.00001 -0.00005 -0.00016 0.00004 0.00010 21 22 23 24 25 21 8D+2 0.07536 22 8D-2 0.00000 0.07062 23 2 C 1S -0.00006 -0.00029 2.08592 24 2S 0.00073 0.00363 -0.04933 0.53851 25 3S 0.00035 0.00172 -0.02695 0.26084 0.24925 26 4PX 0.00134 -0.00002 0.00000 0.00000 0.00000 27 4PY -0.00017 0.00200 0.00000 0.00000 0.00000 28 4PZ 0.00054 0.00266 0.00000 0.00000 0.00000 29 5PX 0.00038 -0.00001 0.00000 0.00000 0.00000 30 5PY 0.00006 0.00006 0.00000 0.00000 0.00000 31 5PZ 0.00007 0.00033 0.00000 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 -0.00038 0.00204 33 2S 0.00001 0.00005 -0.00043 0.00278 -0.02572 34 3S 0.00009 0.00045 0.00133 -0.04528 -0.04930 35 4PX -0.00004 0.00001 -0.00158 0.02229 0.00413 36 4PY 0.00001 -0.00004 -0.00379 0.05339 0.00989 37 4PZ -0.00001 -0.00007 -0.00244 0.03443 0.00637 38 5PX -0.00019 0.00007 -0.00042 0.00391 0.00179 39 5PY 0.00002 0.00000 -0.00100 0.00937 0.00429 40 5PZ -0.00004 -0.00018 -0.00065 0.00607 0.00277 26 27 28 29 30 26 4PX 0.47113 27 4PY 0.00000 0.52887 28 4PZ 0.00000 0.00000 0.49353 29 5PX 0.02132 0.00000 0.00000 0.00809 30 5PY 0.00000 0.01494 0.00000 0.00000 0.01182 31 5PZ 0.00000 0.00000 0.01882 0.00000 0.00000 32 3 O 1S -0.00105 -0.00251 -0.00162 0.00010 0.00024 33 2S 0.01321 0.03164 0.02039 -0.00034 -0.00082 34 3S -0.00834 -0.01997 -0.01288 0.00214 0.00513 35 4PX 0.02695 0.05278 0.03402 0.00981 -0.00001 36 4PY 0.05277 -0.00298 0.08146 -0.00001 0.00661 37 4PZ 0.03401 0.08145 0.00509 -0.00001 -0.00002 38 5PX 0.03795 0.01048 0.00675 0.00869 0.00061 39 5PY 0.01048 0.01035 0.01617 0.00061 0.00504 40 5PZ 0.00675 0.01616 0.02518 0.00039 0.00094 31 32 33 34 35 31 5PZ 0.00953 32 3 O 1S 0.00016 2.12191 33 2S -0.00053 -0.07538 0.66157 34 3S 0.00330 -0.04411 0.41669 0.53857 35 4PX -0.00001 0.00000 0.00000 0.00000 0.81769 36 4PY -0.00002 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00856 0.00000 0.00000 0.00000 0.00000 38 5PX 0.00039 0.00000 0.00000 0.00000 0.10526 39 5PY 0.00094 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.00715 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.82272 37 4PZ 0.00000 0.81960 38 5PX 0.00000 0.00000 0.05955 39 5PY 0.08252 0.00000 0.00000 0.04355 40 5PZ 0.00000 0.09640 0.00000 0.00000 0.05332 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 Ag 1S 1.98610 0.99293 0.99316 -0.00023 2 2S 0.14489 0.09393 0.05096 0.04297 3 3S -0.02066 -0.01260 -0.00806 -0.00454 4 4PX 1.99974 0.99990 0.99984 0.00006 5 4PY 1.99997 1.00010 0.99986 0.00024 6 4PZ 1.99983 0.99998 0.99985 0.00013 7 5PX 0.01526 0.00926 0.00600 0.00326 8 5PY 0.03304 0.02016 0.01288 0.00727 9 5PZ 0.02206 0.01343 0.00864 0.00479 10 6PX -0.00170 -0.00100 -0.00069 -0.00031 11 6PY -0.00394 -0.00227 -0.00167 -0.00060 12 6PZ -0.00255 -0.00149 -0.00107 -0.00042 13 7D 0 1.76707 0.88506 0.88201 0.00305 14 7D+1 1.67641 0.88857 0.78785 0.10072 15 7D-1 1.54428 0.89117 0.65311 0.23806 16 7D+2 1.73785 0.88574 0.85211 0.03363 17 7D-2 1.62249 0.88932 0.73317 0.15615 18 8D 0 0.22678 0.11221 0.11458 -0.00237 19 8D+1 0.22041 0.11058 0.10983 0.00075 20 8D-1 0.21266 0.10863 0.10404 0.00459 21 8D+2 0.22500 0.11175 0.11325 -0.00149 22 8D-2 0.21744 0.10983 0.10761 0.00223 23 2 C 1S 1.99835 0.99926 0.99909 0.00017 24 2S 0.87129 0.47676 0.39453 0.08223 25 3S 0.48407 0.29390 0.19017 0.10373 26 4PX 0.68034 0.36973 0.31061 0.05912 27 4PY 0.75322 0.42316 0.33006 0.09310 28 4PZ 0.70858 0.39050 0.31808 0.07242 29 5PX 0.05429 0.02931 0.02498 0.00432 30 5PY 0.05030 0.02788 0.02242 0.00545 31 5PZ 0.05268 0.02872 0.02396 0.00476 32 3 O 1S 1.99925 0.99962 0.99963 0.00000 33 2S 1.04496 0.52188 0.52308 -0.00120 34 3S 0.79828 0.40122 0.39707 0.00415 35 4PX 1.07043 0.52950 0.54094 -0.01144 36 4PY 1.10038 0.55772 0.54265 0.01507 37 4PZ 1.08206 0.54048 0.54158 -0.00111 38 5PX 0.23433 0.11366 0.12067 -0.00702 39 5PY 0.18109 0.08788 0.09322 -0.00534 40 5PZ 0.21363 0.10363 0.11000 -0.00637 Condensed to atoms (all electrons): 1 2 3 1 Ag 17.457234 0.159616 0.005599 2 C 0.159616 4.875930 0.617591 3 O 0.005599 0.617591 7.101225 Mulliken atomic charges: 1 1 Ag 1.377551 2 C 0.346863 3 O 0.275585 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 1.377551 2 C 0.346863 3 O 0.275585 Sum of Mulliken charges= 2.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Ag 0.620073 -0.032155 0.000021 2 C -0.032155 0.442817 0.014645 3 O 0.000021 0.014645 -0.027911 Mulliken atomic spin densities: 1 1 Ag 0.587939 2 C 0.425306 3 O -0.013245 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 673.8089 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= -19.5026 Y= 8.2769 Z= -5.4477 Tot= 21.8755 Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.0895 YY= -8.0602 ZZ= -14.7593 XY= -21.5942 XZ= 14.8967 YZ= -10.6283 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.9995 YY= -7.1502 ZZ= -13.8493 XY= -21.5942 XZ= 14.8967 YZ= -10.6283 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.3759 YYY= -20.9472 ZZZ= 17.2017 XYY= 7.9614 XXY= 40.3330 XXZ= -29.8361 XZZ= 24.1333 YZZ= -3.6977 YYZ= -5.8416 XYZ= 24.6246 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.3780 YYYY= -160.0959 ZZZZ= -105.0097 XXXY= -15.8380 XXXZ= 16.1794 YYYX= 68.4894 YYYZ= 44.0611 ZZZX= -60.1857 ZZZY= 53.9005 XXYY= -40.1471 XXZZ= -66.3683 YYZZ= -35.6253 XXYZ= -36.5150 YYXZ= 7.8473 ZZXY= 14.6990 N-N= 7.372251619744D+01 E-N=-7.063579599605D+02 KE= 1.658860302401D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.79315 29.12691 2 O -10.89051 15.96789 3 O -4.28092 1.75551 4 O -2.94435 2.78649 5 O -2.90415 2.78540 6 O -2.90415 2.78540 7 O -1.69618 2.92922 8 O -1.09894 2.30479 9 O -1.02052 3.08047 10 O -0.99425 3.13843 11 O -0.99424 3.13831 12 O -0.97056 3.54591 13 O -0.97055 3.54590 14 O -0.96171 2.45100 15 O -0.96171 2.45111 16 O -0.93426 2.61559 17 V -0.58514 0.68125 18 V -0.56490 2.06551 19 V -0.56490 2.06549 20 V -0.39978 0.57650 21 V -0.39978 0.57648 22 V -0.34272 0.73513 23 V -0.27757 0.67607 24 V -0.19315 0.22995 25 V -0.19313 0.23002 26 V -0.17299 0.16945 27 V -0.11422 1.15449 28 V -0.11422 1.15442 29 V 0.02704 2.40362 30 V 0.04775 1.85644 31 V 0.04776 1.85645 32 V 0.09743 1.96821 33 V 0.09744 1.96823 34 V 0.17999 2.51762 35 V 0.22645 1.79105 36 V 0.31094 3.43015 37 V 0.35819 2.40172 38 V 0.35819 2.40173 39 V 0.98216 3.11506 40 V 1.93258 2.48417 Orbital energies and kinetic energies (beta): 1 2 1 O -19.79312 29.12708 2 O -10.88190 15.97157 3 O -4.25669 1.75482 4 O -2.89840 2.78308 5 O -2.88859 2.78577 6 O -2.88859 2.78577 7 O -1.69245 2.93292 8 O -1.05945 2.37614 9 O -0.98617 3.06146 10 O -0.98616 3.06125 11 O -0.97917 2.62651 12 O -0.95856 2.56714 13 O -0.95856 2.56733 14 O -0.95623 3.53844 15 O -0.95622 3.53843 16 V -0.81488 2.76528 17 V -0.57615 0.71060 18 V -0.55205 1.98244 19 V -0.55205 1.98243 20 V -0.39593 0.59502 21 V -0.39593 0.59503 22 V -0.33542 0.79575 23 V -0.27544 0.65094 24 V -0.19223 0.22613 25 V -0.19222 0.22614 26 V -0.17276 0.17230 27 V -0.10901 1.18413 28 V -0.10901 1.18412 29 V 0.04345 2.39805 30 V 0.05288 1.86391 31 V 0.05289 1.86392 32 V 0.09910 1.97805 33 V 0.09911 1.97807 34 V 0.19607 2.58832 35 V 0.23483 1.82460 36 V 0.32123 3.48467 37 V 0.35725 2.39106 38 V 0.35725 2.39108 39 V 0.98671 3.12711 40 V 1.93570 2.48066 Total kinetic energy from orbitals= 1.658860302401D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00001 -0.00091 -0.00033 -0.00030 2 C(13) 0.45597 512.59401 182.90628 170.98296 3 O(17) -0.02770 16.79256 5.99200 5.60139 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.111118 0.129999 -0.018881 2 Atom -0.051578 0.059690 -0.008113 3 Atom -0.111888 0.129625 -0.017737 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.267926 0.214515 -0.331719 2 Atom -0.123414 0.099118 -0.153405 3 Atom -0.267934 0.215117 -0.332907 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.2844 6.171 2.202 2.059 -0.4821 0.3359 0.8091 1 Ag(107 Bbb -0.2844 6.170 2.201 2.058 0.7513 0.6336 0.1846 Bcc 0.5688 -12.341 -4.404 -4.116 -0.4506 0.6969 -0.5579 Baa -0.1313 -17.622 -6.288 -5.878 -0.4050 0.3990 0.8226 2 C(13) Bbb -0.1313 -17.622 -6.288 -5.878 0.7960 0.5966 0.1025 Bcc 0.2626 35.243 12.576 11.756 -0.4499 0.6963 -0.5592 Baa -0.2850 20.624 7.359 6.879 0.7840 0.6078 0.1260 3 O(17) Bbb -0.2850 20.624 7.359 6.879 -0.4276 0.3817 0.8195 Bcc 0.5700 -41.248 -14.718 -13.759 -0.4500 0.6964 -0.5591 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:22:39 2008, MaxMem= 1468006400 cpu: 2.3 (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: Ag1CONBOp2 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) 1.99858 2 Ag 1 S Val( 5S) 0.04872 3 Ag 1 S Ryd( 6S) 0.00016 4 Ag 1 px Cor( 4p) 1.99961 5 Ag 1 px Val( 5p) 0.00206 6 Ag 1 px Ryd( 6p) 0.00002 7 Ag 1 py Cor( 4p) 1.99928 8 Ag 1 py Val( 5p) 0.00443 9 Ag 1 py Ryd( 6p) 0.00005 10 Ag 1 pz Cor( 4p) 1.99949 11 Ag 1 pz Val( 5p) 0.00297 12 Ag 1 pz Ryd( 6p) 0.00004 13 Ag 1 dxy Val( 4d) 1.83873 14 Ag 1 dxy Ryd( 5d) 0.00022 15 Ag 1 dxz Val( 4d) 1.89605 16 Ag 1 dxz Ryd( 5d) 0.00015 17 Ag 1 dyz Val( 4d) 1.75509 18 Ag 1 dyz Ryd( 5d) 0.00033 19 Ag 1 dx2y2 Val( 4d) 1.96263 20 Ag 1 dx2y2 Ryd( 5d) 0.00005 21 Ag 1 dz2 Val( 4d) 1.99388 22 Ag 1 dz2 Ryd( 5d) 0.00001 23 C 2 S Cor( 1S) 1.99931 24 C 2 S Val( 2S) 1.26514 25 C 2 S Ryd( 3S) 0.02006 26 C 2 px Val( 2p) 0.66260 27 C 2 px Ryd( 3p) 0.00316 28 C 2 py Val( 2p) 0.73471 29 C 2 py Ryd( 3p) 0.00694 30 C 2 pz Val( 2p) 0.69046 31 C 2 pz Ryd( 3p) 0.00462 32 O 3 S Cor( 1S) 1.99986 33 O 3 S Val( 2S) 1.75686 34 O 3 S Ryd( 3S) 0.00567 35 O 3 px Val( 2p) 1.42864 36 O 3 px Ryd( 3p) 0.00020 37 O 3 py Val( 2p) 1.47268 38 O 3 py Ryd( 3p) 0.00045 39 O 3 pz Val( 2p) 1.44577 40 O 3 pz Ryd( 3p) 0.00030 [ 28 electrons found in the effective core potential] WARNING: 1 low occupancy (<1.9990e) core orbital found on Ag 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Ag 1 1.49745 35.99696 9.50456 0.00103 45.50255 C 2 0.61299 1.99931 3.35291 0.03479 5.38701 O 3 -0.11044 1.99986 6.10396 0.00663 8.11044 ======================================================================= * Total * 2.00000 39.99612 18.96143 0.04245 59.00000 Natural Population -------------------------------------------------------- Effective Core 28.00000 Core 11.99612 ( 99.9677% of 12) Valence 18.96143 ( 99.7970% of 19) Natural Minimal Basis 58.95755 ( 99.9281% of 59) Natural Rydberg Basis 0.04245 ( 0.0719% of 59) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Ag 1 [core]5S( 0.05)4d( 9.45)5p( 0.01) C 2 [core]2S( 1.27)2p( 2.09)3S( 0.02)3p( 0.01) O 3 [core]2S( 1.76)2p( 4.35)3S( 0.01) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.3374 0.0364 2. C 0.3374 0.0000 2.5482 3. O 0.0364 2.5482 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Ag 0.3738 2. C 2.8855 3. O 2.5846 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.2820 0.0028 2. C 0.2820 0.0000 1.4211 3. O 0.0028 1.4211 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Ag 0.2849 2. C 1.7031 3. O 1.4239 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.2587 -0.3822 2. C 0.2587 0.0000 2.8645 3. O -0.3822 2.8645 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Ag -0.1235 2. C 3.1232 3. O 2.4822 *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Ag 1 S Cor( 4S) 0.99958 -4.27427 2 Ag 1 S Val( 5S) 0.03285 -0.51742 3 Ag 1 S Ryd( 6S) 0.00010 0.32193 4 Ag 1 px Cor( 4p) 0.99988 -2.91135 5 Ag 1 px Val( 5p) 0.00126 -0.38751 6 Ag 1 px Ryd( 6p) 0.00002 -0.13237 7 Ag 1 py Cor( 4p) 0.99982 -2.92170 8 Ag 1 py Val( 5p) 0.00276 -0.36487 9 Ag 1 py Ryd( 6p) 0.00003 -0.06564 10 Ag 1 pz Cor( 4p) 0.99986 -2.91531 11 Ag 1 pz Val( 5p) 0.00184 -0.37885 12 Ag 1 pz Ryd( 6p) 0.00002 -0.10678 13 Ag 1 dxy Val( 4d) 0.99749 -0.98691 14 Ag 1 dxy Ryd( 5d) 0.00008 0.24784 15 Ag 1 dxz Val( 4d) 0.99807 -0.98214 16 Ag 1 dxz Ryd( 5d) 0.00006 0.18379 17 Ag 1 dyz Val( 4d) 0.99725 -0.99171 18 Ag 1 dyz Ryd( 5d) 0.00012 0.32677 19 Ag 1 dx2y2 Val( 4d) 0.99714 -0.98219 20 Ag 1 dx2y2 Ryd( 5d) 0.00002 0.14706 21 Ag 1 dz2 Val( 4d) 0.99724 -0.98034 22 Ag 1 dz2 Ryd( 5d) 0.00001 0.11721 23 C 2 S Cor( 1S) 0.99979 -10.81676 24 C 2 S Val( 2S) 0.74419 -0.93311 25 C 2 S Ryd( 3S) 0.01232 0.25840 26 C 2 px Val( 2p) 0.36251 -0.65828 27 C 2 px Ryd( 3p) 0.00164 -0.03366 28 C 2 py Val( 2p) 0.41766 -0.63315 29 C 2 py Ryd( 3p) 0.00363 0.08042 30 C 2 pz Val( 2p) 0.38390 -0.64843 31 C 2 pz Ryd( 3p) 0.00241 0.01009 32 O 3 S Cor( 1S) 0.99994 -19.55108 33 O 3 S Val( 2S) 0.87850 -1.50745 34 O 3 S Ryd( 3S) 0.00311 1.22609 35 O 3 px Val( 2p) 0.70558 -0.84431 36 O 3 px Ryd( 3p) 0.00011 0.25474 37 O 3 py Val( 2p) 0.73989 -0.86718 38 O 3 py Ryd( 3p) 0.00024 0.24431 39 O 3 pz Val( 2p) 0.71893 -0.85322 40 O 3 pz Ryd( 3p) 0.00016 0.25062 [ 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 0.47451 17.99914 5.02590 0.00045 23.02549 C 2 0.07195 0.99979 1.90826 0.02000 2.92805 O 3 -0.04646 0.99994 3.04290 0.00362 4.04646 ======================================================================= * Total * 0.50000 19.99887 9.97706 0.02407 30.00000 Natural Population -------------------------------------------------------- Effective Core 14.00000 Core 5.99887 ( 99.9812% of 6) Valence 9.97706 ( 99.7706% of 10) Natural Minimal Basis 29.97593 ( 99.9198% of 30) Natural Rydberg Basis 0.02407 ( 0.0802% of 30) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Ag 1 [core]5S( 0.03)4d( 4.99)5p( 0.01) C 2 [core]2S( 0.74)2p( 1.16)3S( 0.01)3p( 0.01) O 3 [core]2S( 0.88)2p( 2.16) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.0413 0.0040 2. C 0.0413 0.0000 0.6501 3. O 0.0040 0.6501 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Ag 0.0454 2. C 0.6914 3. O 0.6541 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.1279 0.0015 2. C 0.1279 0.0000 0.7047 3. O 0.0015 0.7047 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Ag 0.1294 2. C 0.8325 3. O 0.7062 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.2941 -0.1241 2. C 0.2941 0.0000 1.4839 3. O -0.1241 1.4839 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Ag 0.1700 2. C 1.7780 3. O 1.3598 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 29.94910 0.05090 6 3 0 7 0 0 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 14.00000 Core 5.99887 ( 99.981% of 6) Valence Lewis 9.95023 ( 99.502% of 10) ================== ============================ Total Lewis 29.94910 ( 99.830% of 30) ----------------------------------------------------- Valence non-Lewis 0.04561 ( 0.152% of 30) Rydberg non-Lewis 0.00529 ( 0.018% of 30) ================== ============================ Total non-Lewis 0.05090 ( 0.170% of 30) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99991) BD ( 1) C 2 - O 3 ( 32.03%) 0.5660* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0003 -0.0001 0.8704 -0.0215 0.4813 -0.0119 -0.1004 0.0025 ( 67.97%) 0.8244* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0003 0.0000 0.8704 -0.0041 0.4819 -0.0023 -0.1008 0.0005 2. (0.99991) BD ( 2) C 2 - O 3 ( 32.03%) 0.5660* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0010 0.0003 -0.1996 0.0049 0.5326 -0.0132 0.8221 -0.0203 ( 67.97%) 0.8244* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0009 0.0001 -0.1987 0.0009 0.5312 -0.0025 0.8236 -0.0039 3. (0.99984) BD ( 3) C 2 - O 3 ( 31.28%) 0.5593* C 2 s( 34.75%)p 1.88( 65.25%) 0.0000 0.5692 -0.1535 0.3618 -0.0277 -0.5603 0.0429 0.4515 -0.0345 ( 68.72%) 0.8290* O 3 s( 38.26%)p 1.61( 61.74%) 0.0000 0.6165 -0.0500 -0.3542 0.0051 0.5477 -0.0079 -0.4380 0.0063 4. (0.99958) 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 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 5. (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 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 6. (0.99982) 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 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0001 0.0000 7. (0.99986) 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 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 8. (0.99979) CR ( 1) C 2 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (0.99994) CR ( 1) O 3 s(100.00%) 1.0000 0.0002 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 10. (1.00000) LP ( 1)Ag 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6272 -0.0026 0.3616 -0.0015 -0.3102 0.0013 0.1825 -0.0008 -0.5884 0.0025 11. (1.00000) LP ( 2)Ag 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1285 -0.0005 0.6466 -0.0027 0.5079 -0.0021 -0.5459 0.0023 0.0972 -0.0004 12. (0.99848) LP ( 3)Ag 1 s( 0.26%)p 0.07( 0.02%)d99.99( 99.72%) 0.0002 0.0511 0.0045 0.0001 0.0056 0.0023 -0.0001 -0.0087 -0.0035 0.0001 0.0070 0.0028 0.5442 -0.0012 -0.4346 0.0010 0.6717 -0.0015 0.2445 -0.0006 0.0349 -0.0001 13. (0.99582) LP ( 4)Ag 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 0.0000 0.0000 0.0000 -0.0002 0.0067 -0.0008 -0.0002 0.0062 -0.0007 -0.0001 0.0023 -0.0003 -0.1985 0.0002 0.5085 -0.0005 0.1938 -0.0002 0.7788 -0.0008 0.2404 -0.0002 14. (0.99582) LP ( 5)Ag 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 0.0000 0.0001 0.0000 -0.0001 0.0051 -0.0006 0.0001 -0.0027 0.0003 0.0002 -0.0074 0.0009 -0.5036 0.0005 -0.0560 0.0001 0.3947 -0.0004 0.0462 0.0000 -0.7650 0.0008 15. (0.03577) LP*( 6)Ag 1 s( 84.55%)p 0.18( 14.86%)d 0.01( 0.58%) 0.0000 0.9195 0.0027 0.0000 0.1736 0.0026 0.0000 -0.2686 -0.0040 0.0000 0.2152 0.0032 -0.0283 -0.0304 0.0227 0.0243 -0.0350 -0.0376 -0.0127 -0.0137 -0.0017 -0.0019 16. (0.00013) LP*( 7)Ag 1 s( 60.46%)p 0.59( 35.82%)d 0.06( 3.72%) 0.0000 -0.0750 0.7739 0.0000 0.0814 0.2549 0.0000 -0.1297 -0.3946 0.0000 0.1168 0.3170 -0.0025 0.1040 0.0020 -0.0841 -0.0030 0.1304 -0.0011 0.0471 -0.0002 0.0050 17. (0.00013) LP*( 8)Ag 1 s( 4.04%)p 1.31( 5.31%)d22.41( 90.65%) 0.0000 0.1528 -0.1307 0.0000 -0.1020 -0.0218 0.0000 0.1574 0.0338 0.0000 -0.1248 -0.0274 -0.0011 0.5179 0.0009 -0.4146 -0.0014 0.6411 -0.0005 0.2330 -0.0001 0.0317 18. (0.00009) LP*( 9)Ag 1 s( 0.00%)p 1.00( 98.82%)d 0.01( 1.18%) 19. (0.96426) LP ( 1) C 2 s( 66.85%)p 0.50( 33.15%) 0.0001 0.8159 0.0522 -0.2574 -0.0305 0.3983 0.0471 -0.3195 -0.0377 20. (0.99619) LP ( 1) O 3 s( 62.03%)p 0.61( 37.97%) -0.0002 0.7871 0.0271 0.2772 0.0056 -0.4290 -0.0086 0.3444 0.0069 21. (0.00009) RY*( 1)Ag 1 s( 0.01%)p 1.00( 98.82%)d 0.01( 1.18%) 22. (0.00002) RY*( 2)Ag 1 s( 13.20%)p 6.17( 81.46%)d 0.40( 5.34%) 23. (0.00000) RY*( 3)Ag 1 s( 10.69%)p 8.35( 89.30%)d 0.00( 0.00%) 24. (0.00000) RY*( 4)Ag 1 s( 8.39%)p10.91( 91.60%)d 0.00( 0.00%) 25. (0.00000) RY*( 5)Ag 1 s( 18.38%)p 4.44( 81.61%)d 0.00( 0.00%) 26. (0.00000) RY*( 6)Ag 1 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 27. (0.00000) RY*( 7)Ag 1 s( 0.00%)p 1.00( 0.65%)d99.99( 99.35%) 28. (0.00000) RY*( 8)Ag 1 s( 0.00%)p 1.00( 0.69%)d99.99( 99.31%) 29. (0.00000) RY*( 9)Ag 1 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 30. (0.00339) RY*( 1) C 2 s( 66.92%)p 0.49( 33.08%) 0.0000 0.0889 0.8132 0.0607 0.2516 -0.0940 -0.3894 0.0754 0.3126 31. (0.00088) RY*( 2) C 2 s( 31.49%)p 2.18( 68.51%) 0.0000 -0.0492 0.5590 0.0352 -0.3710 -0.0545 0.5740 0.0437 -0.4604 32. (0.00000) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*( 4) C 2 s( 0.00%)p 1.00(100.00%) 34. (0.00085) RY*( 1) O 3 s( 76.86%)p 0.30( 23.14%) 0.0000 0.0164 0.8765 -0.0224 -0.2147 0.0347 0.3327 -0.0279 -0.2686 35. (0.00005) RY*( 2) O 3 s( 22.86%)p 3.38( 77.14%) 36. (0.00000) RY*( 3) O 3 s( 0.00%)p 1.00(100.00%) 37. (0.00000) RY*( 4) O 3 s( 0.00%)p 1.00(100.00%) 38. (0.00424) BD*( 1) C 2 - O 3 ( 67.97%) 0.8244* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0003 -0.0001 0.8704 -0.0215 0.4813 -0.0119 -0.1004 0.0025 ( 32.03%) -0.5660* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0003 0.0000 0.8704 -0.0041 0.4819 -0.0023 -0.1008 0.0005 39. (0.00424) BD*( 2) C 2 - O 3 ( 67.97%) 0.8244* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0010 0.0003 -0.1996 0.0049 0.5326 -0.0132 0.8221 -0.0203 ( 32.03%) -0.5660* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0009 0.0001 -0.1987 0.0009 0.5312 -0.0025 0.8236 -0.0039 40. (0.00101) BD*( 3) C 2 - O 3 ( 68.72%) 0.8290* C 2 s( 34.75%)p 1.88( 65.25%) 0.0000 0.5692 -0.1535 0.3618 -0.0277 -0.5603 0.0429 0.4515 -0.0345 ( 31.28%) -0.5593* O 3 s( 38.26%)p 1.61( 61.74%) 0.0000 0.6165 -0.0500 -0.3542 0.0051 0.5477 -0.0079 -0.4380 0.0063 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) C 2 - O 3 56.0 302.9 95.8 28.9 90.0 95.8 29.0 90.0 2. BD ( 2) C 2 - O 3 56.0 302.9 145.3 290.5 89.9 145.4 290.5 89.9 19. LP ( 1) C 2 -- -- 124.0 122.9 -- -- -- -- 20. LP ( 1) O 3 -- -- 56.0 302.9 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol (Intermolecular threshold: 0.03 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 None above threshold from unit 1 to unit 2 4. CR ( 1)Ag 1 / 30. RY*( 1) C 2 0.11 4.24 0.027 4. CR ( 1)Ag 1 / 40. BD*( 3) C 2 - O 3 0.90 4.40 0.079 5. CR ( 2)Ag 1 / 38. BD*( 1) C 2 - O 3 0.08 2.38 0.017 5. CR ( 2)Ag 1 / 40. BD*( 3) C 2 - O 3 0.07 3.04 0.018 6. CR ( 3)Ag 1 / 39. BD*( 2) C 2 - O 3 0.03 2.39 0.010 6. CR ( 3)Ag 1 / 40. BD*( 3) C 2 - O 3 0.16 3.05 0.028 7. CR ( 4)Ag 1 / 39. BD*( 2) C 2 - O 3 0.07 2.38 0.016 7. CR ( 4)Ag 1 / 40. BD*( 3) C 2 - O 3 0.10 3.04 0.022 12. LP ( 3)Ag 1 / 30. RY*( 1) C 2 0.15 0.97 0.015 12. LP ( 3)Ag 1 / 31. RY*( 2) C 2 0.82 1.56 0.045 12. LP ( 3)Ag 1 / 40. BD*( 3) C 2 - O 3 0.24 1.14 0.021 13. LP ( 4)Ag 1 / 38. BD*( 1) C 2 - O 3 0.99 0.45 0.027 13. LP ( 4)Ag 1 / 39. BD*( 2) C 2 - O 3 0.20 0.45 0.012 14. LP ( 5)Ag 1 / 38. BD*( 1) C 2 - O 3 0.20 0.45 0.012 14. LP ( 5)Ag 1 / 39. BD*( 2) C 2 - O 3 0.99 0.45 0.027 from unit 2 to unit 1 1. BD ( 1) C 2 - O 3 / 18. LP*( 9)Ag 1 0.03 0.57 0.005 2. BD ( 2) C 2 - O 3 / 21. RY*( 1)Ag 1 0.03 0.57 0.005 3. BD ( 3) C 2 - O 3 / 15. LP*( 6)Ag 1 0.29 1.30 0.025 3. BD ( 3) C 2 - O 3 / 17. LP*( 8)Ag 1 0.14 2.15 0.022 8. CR ( 1) C 2 / 15. LP*( 6)Ag 1 0.29 10.39 0.070 8. CR ( 1) C 2 / 22. RY*( 2)Ag 1 0.07 10.48 0.033 19. LP ( 1) C 2 / 15. LP*( 6)Ag 1 14.07 0.62 0.118 19. LP ( 1) C 2 / 16. LP*( 7)Ag 1 0.71 1.72 0.045 19. LP ( 1) C 2 / 17. LP*( 8)Ag 1 0.53 1.46 0.036 19. LP ( 1) C 2 / 22. RY*( 2)Ag 1 0.49 0.71 0.024 19. LP ( 1) C 2 / 25. RY*( 5)Ag 1 0.04 0.86 0.008 20. LP ( 1) O 3 / 15. LP*( 6)Ag 1 0.23 0.83 0.018 within unit 2 3. BD ( 3) C 2 - O 3 / 30. RY*( 1) C 2 0.32 1.69 0.030 8. CR ( 1) C 2 / 34. RY*( 1) O 3 0.35 11.77 0.081 8. CR ( 1) C 2 / 35. RY*( 2) O 3 0.29 11.31 0.072 8. CR ( 1) C 2 / 40. BD*( 3) C 2 - O 3 0.60 10.95 0.103 9. CR ( 1) O 3 / 30. RY*( 1) C 2 1.66 19.51 0.228 19. LP ( 1) C 2 / 31. RY*( 2) C 2 0.29 1.59 0.027 19. LP ( 1) C 2 / 34. RY*( 1) O 3 0.84 1.99 0.053 20. LP ( 1) O 3 / 30. RY*( 1) C 2 3.12 1.22 0.078 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Ag) 4. CR ( 1)Ag 1 0.99958 -4.27428 40(r),30(r) 5. CR ( 2)Ag 1 0.99988 -2.91135 38(r),40(r) 6. CR ( 3)Ag 1 0.99982 -2.92170 40(r),39(r) 7. CR ( 4)Ag 1 0.99986 -2.91531 40(r),39(r) 10. LP ( 1)Ag 1 1.00000 -0.97055 11. LP ( 2)Ag 1 1.00000 -0.97056 12. LP ( 3)Ag 1 0.99848 -1.01094 31(r),40(r),30(r) 13. LP ( 4)Ag 1 0.99582 -0.98573 38(r),39(r) 14. LP ( 5)Ag 1 0.99582 -0.98572 39(r),38(r) 15. LP*( 6)Ag 1 0.03577 -0.42431 16. LP*( 7)Ag 1 0.00013 0.67602 17. LP*( 8)Ag 1 0.00013 0.41626 18. LP*( 9)Ag 1 0.00009 -0.39815 21. RY*( 1)Ag 1 0.00009 -0.39807 22. RY*( 2)Ag 1 0.00002 -0.33172 23. RY*( 3)Ag 1 0.00000 -0.17918 24. RY*( 4)Ag 1 0.00000 -0.17890 25. RY*( 5)Ag 1 0.00000 -0.17997 26. RY*( 6)Ag 1 0.00000 0.06797 27. RY*( 7)Ag 1 0.00000 0.10287 28. RY*( 8)Ag 1 0.00000 0.10675 29. RY*( 9)Ag 1 0.00000 0.11182 ------------------------------- Total Lewis 22.98926 ( 99.8427%) Valence non-Lewis 0.03612 ( 0.1569%) Rydberg non-Lewis 0.00011 ( 0.0005%) ------------------------------- Total unit 1 23.02549 (100.0000%) Charge unit 1 0.47451 Molecular unit 2 (CO) 1. BD ( 1) C 2 - O 3 0.99991 -0.96834 18(r) 2. BD ( 2) C 2 - O 3 0.99991 -0.96834 21(r) 3. BD ( 3) C 2 - O 3 0.99984 -1.72898 30(g),15(r),17(r) 8. CR ( 1) C 2 0.99979 -10.81668 40(g),34(v),15(r),35(v) 22(r) 9. CR ( 1) O 3 0.99994 -19.55169 30(v) 19. LP ( 1) C 2 0.96426 -1.04035 15(r),34(v),16(r),17(r) 22(r),31(g),25(r) 20. LP ( 1) O 3 0.99619 -1.25806 30(v),15(r) 30. RY*( 1) C 2 0.00339 -0.03846 31. RY*( 2) C 2 0.00088 0.55185 32. RY*( 3) C 2 0.00000 -0.11895 33. RY*( 4) C 2 0.00000 -0.11895 34. RY*( 1) O 3 0.00085 0.94954 35. RY*( 2) O 3 0.00005 0.49746 36. RY*( 3) O 3 0.00000 0.26174 37. RY*( 4) O 3 0.00000 0.26174 38. BD*( 1) C 2 - O 3 0.00424 -0.53205 39. BD*( 2) C 2 - O 3 0.00424 -0.53205 40. BD*( 3) C 2 - O 3 0.00101 0.12860 ------------------------------- Total Lewis 6.95983 ( 99.7896%) Valence non-Lewis 0.00949 ( 0.1361%) Rydberg non-Lewis 0.00518 ( 0.0743%) ------------------------------- Total unit 2 6.97451 (100.0000%) Charge unit 2 0.02549 Sorting of NBOs: 9 8 4 6 7 5 3 20 19 12 Sorting of NBOs: 13 14 11 10 2 1 38 39 15 18 Sorting of NBOs: 21 22 25 23 24 32 33 30 26 27 Sorting of NBOs: 28 29 40 36 37 17 35 31 16 34 Reordering of NBOs for storage: 9 8 4 6 7 5 3 20 19 12 Reordering of NBOs for storage: 13 14 11 10 2 1 38 39 15 18 Reordering of NBOs for storage: 40 17 16 21 22 25 23 24 32 33 Reordering of NBOs for storage: 30 26 27 28 29 36 37 35 31 34 Labels of output orbitals: CR CR CR CR CR CR BD LP LP LP LP LP LP LP BD BD BD* BD* LP* LP* Labels of output orbitals: BD* LP* 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) 0.99900 -4.24994 2 Ag 1 S Val( 5S) 0.01587 -0.50867 3 Ag 1 S Ryd( 6S) 0.00006 0.32299 4 Ag 1 px Cor( 4p) 0.99973 -2.88952 5 Ag 1 px Val( 5p) 0.00080 -0.38383 6 Ag 1 px Ryd( 6p) 0.00001 -0.13202 7 Ag 1 py Cor( 4p) 0.99946 -2.89113 8 Ag 1 py Val( 5p) 0.00167 -0.36043 9 Ag 1 py Ryd( 6p) 0.00002 -0.06556 10 Ag 1 pz Cor( 4p) 0.99963 -2.89013 11 Ag 1 pz Val( 5p) 0.00113 -0.37488 12 Ag 1 pz Ryd( 6p) 0.00001 -0.10653 13 Ag 1 dxy Val( 4d) 0.84124 -0.94533 14 Ag 1 dxy Ryd( 5d) 0.00014 0.25570 15 Ag 1 dxz Val( 4d) 0.89798 -0.95078 16 Ag 1 dxz Ryd( 5d) 0.00009 0.19049 17 Ag 1 dyz Val( 4d) 0.75784 -0.93414 18 Ag 1 dyz Ryd( 5d) 0.00021 0.33675 19 Ag 1 dx2y2 Val( 4d) 0.96549 -0.96551 20 Ag 1 dx2y2 Ryd( 5d) 0.00003 0.15134 21 Ag 1 dz2 Val( 4d) 0.99663 -0.96961 22 Ag 1 dz2 Ryd( 5d) 0.00001 0.12071 23 C 2 S Cor( 1S) 0.99951 -10.80846 24 C 2 S Val( 2S) 0.52096 -0.88719 25 C 2 S Ryd( 3S) 0.00774 0.27015 26 C 2 px Val( 2p) 0.30008 -0.62760 27 C 2 px Ryd( 3p) 0.00153 -0.02940 28 C 2 py Val( 2p) 0.31705 -0.59567 29 C 2 py Ryd( 3p) 0.00331 0.08513 30 C 2 pz Val( 2p) 0.30656 -0.61508 31 C 2 pz Ryd( 3p) 0.00222 0.01453 32 O 3 S Cor( 1S) 0.99992 -19.55107 33 O 3 S Val( 2S) 0.87836 -1.50794 34 O 3 S Ryd( 3S) 0.00256 1.22756 35 O 3 px Val( 2p) 0.72306 -0.84758 36 O 3 px Ryd( 3p) 0.00009 0.25483 37 O 3 py Val( 2p) 0.73280 -0.86257 38 O 3 py Ryd( 3p) 0.00022 0.24571 39 O 3 pz Val( 2p) 0.72684 -0.85342 40 O 3 pz Ryd( 3p) 0.00014 0.25122 [ 14 electrons found in the effective core potential] WARNING: 1 low occupancy (<0.9990e) core orbital found on Ag 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Ag 1 1.02294 17.99782 4.47866 0.00058 22.47706 C 2 0.54104 0.99951 1.44465 0.01479 2.45896 O 3 -0.06398 0.99992 3.06105 0.00301 4.06398 ======================================================================= * Total * 1.50000 19.99725 8.98437 0.01838 29.00000 Natural Population -------------------------------------------------------- Effective Core 14.00000 Core 5.99725 ( 99.9542% of 6) Valence 8.98437 ( 99.8263% of 9) Natural Minimal Basis 28.98162 ( 99.9366% of 29) Natural Rydberg Basis 0.01838 ( 0.0634% of 29) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Ag 1 [core]5S( 0.02)4d( 4.46) C 2 [core]2S( 0.52)2p( 0.92)3S( 0.01)3p( 0.01) O 3 [core]2S( 0.88)2p( 2.18) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.2336 0.0281 2. C 0.2336 0.0000 0.6342 3. O 0.0281 0.6342 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Ag 0.2618 2. C 0.8678 3. O 0.6623 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 0.1542 0.0013 2. C 0.1542 0.0000 0.7164 3. O 0.0013 0.7164 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Ag 0.1555 2. C 0.8706 3. O 0.7177 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Ag 0.0000 -0.0354 -0.2581 2. C -0.0354 0.0000 1.3806 3. O -0.2581 1.3806 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Ag -0.2935 2. C 1.3452 3. O 1.1224 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 28.93337 0.06663 6 4 0 5 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<0.9990e) core orbital found on Ag 1 -------------------------------------------------------- Effective Core 14.00000 Core 5.99725 ( 99.954% of 6) Valence Lewis 8.93612 ( 99.290% of 9) ================== ============================ Total Lewis 28.93337 ( 99.770% of 29) ----------------------------------------------------- Valence non-Lewis 0.06322 ( 0.218% of 29) Rydberg non-Lewis 0.00340 ( 0.012% of 29) ================== ============================ Total non-Lewis 0.06663 ( 0.230% of 29) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.98581) BD ( 1)Ag 1 - C 2 ( 47.17%) 0.6868*Ag 1 s( 3.41%)p 0.20( 0.69%)d28.09( 95.89%) 0.0000 0.1847 -0.0029 0.0000 0.0375 -0.0012 0.0000 -0.0579 0.0018 0.0000 0.0464 -0.0014 -0.5325 -0.0150 0.4262 0.0120 -0.6592 -0.0186 -0.2396 -0.0068 -0.0324 -0.0009 ( 52.83%) 0.7269* C 2 s( 45.66%)p 1.19( 54.34%) -0.0001 0.6718 0.0725 -0.3308 -0.0257 0.5119 0.0397 -0.4107 -0.0317 2. (0.99990) BD ( 1) C 2 - O 3 ( 28.51%) 0.5339* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0000 0.8476 -0.0248 0.5294 -0.0155 -0.0227 0.0007 ( 71.49%) 0.8455* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0000 0.8478 -0.0008 0.5298 -0.0005 -0.0228 0.0000 3. (0.99990) BD ( 2) C 2 - O 3 ( 28.51%) 0.5339* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0006 0.0001 -0.2803 0.0082 0.4843 -0.0142 0.8283 -0.0242 ( 71.49%) 0.8455* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0003 0.0000 -0.2801 0.0003 0.4839 -0.0005 0.8291 -0.0008 4. (0.99205) BD ( 3) C 2 - O 3 ( 33.52%) 0.5790* C 2 s( 55.55%)p 0.80( 44.45%) -0.0001 0.7325 -0.1380 0.2976 -0.0355 -0.4608 0.0549 0.3707 -0.0441 ( 66.48%) 0.8153* O 3 s( 29.43%)p 2.40( 70.57%) 0.0000 0.5407 -0.0449 -0.3783 0.0015 0.5852 -0.0023 -0.4691 0.0018 5. (0.99900) CR ( 1)Ag 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99973) 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 0.0001 0.0000 0.0001 0.0000 0.0002 0.0000 -0.0001 0.0000 7. (0.99946) 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 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 8. (0.99963) 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 -0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 9. (0.99952) CR ( 1) C 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.99992) CR ( 1) O 3 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 11. (1.00000) LP ( 1)Ag 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5554 -0.0012 0.6989 -0.0015 0.1032 -0.0002 -0.2241 0.0005 -0.3771 0.0008 12. (1.00000) LP ( 2)Ag 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3185 0.0007 0.2458 -0.0005 0.5862 -0.0012 -0.5302 0.0011 0.4621 -0.0010 13. (0.99576) LP ( 3)Ag 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 0.0000 0.0000 0.0000 -0.0002 0.0075 -0.0010 -0.0002 0.0052 -0.0007 0.0000 0.0005 -0.0001 -0.3138 -0.0007 0.4803 0.0011 0.2828 0.0006 0.7670 0.0017 0.0496 0.0001 14. (0.99576) LP ( 4)Ag 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 0.0000 0.0000 0.0000 0.0001 -0.0032 0.0004 -0.0001 0.0039 -0.0005 -0.0002 0.0075 -0.0010 0.4424 0.0010 0.1756 0.0004 -0.3351 -0.0008 0.1428 0.0003 0.8004 0.0018 15. (0.00278) LP*( 5)Ag 1 s( 78.05%)p 0.20( 15.62%)d 0.08( 6.33%) 0.0000 0.8754 -0.1190 0.0000 0.1731 -0.0434 0.0000 -0.2675 0.0671 0.0000 0.2132 -0.0538 0.1102 -0.0811 -0.0882 0.0650 0.1364 -0.1005 0.0496 -0.0365 0.0067 -0.0048 16. (0.00011) LP*( 6)Ag 1 s( 18.54%)p 0.63( 11.70%)d 3.76( 69.76%) 0.0000 -0.1387 0.4076 0.0000 0.0816 0.1296 0.0000 -0.1274 -0.2005 0.0000 0.1059 0.1610 0.0060 -0.4543 -0.0049 0.3637 0.0075 -0.5624 0.0027 -0.2044 0.0003 -0.0278 17. (0.00010) LP*( 7)Ag 1 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 18. (0.00010) LP*( 8)Ag 1 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 19. (0.96692) LP ( 1) O 3 s( 70.79%)p 0.41( 29.21%) 0.0002 0.8411 0.0218 0.2431 0.0076 -0.3762 -0.0117 0.3020 0.0094 20. (0.00002) RY*( 1)Ag 1 s( 15.17%)p 5.41( 82.10%)d 0.18( 2.73%) 21. (0.00000) RY*( 2)Ag 1 s( 3.09%)p29.49( 91.24%)d 1.83( 5.67%) 22. (0.00000) RY*( 3)Ag 1 s( 0.47%)p99.99( 97.90%)d 3.50( 1.63%) 23. (0.00000) RY*( 4)Ag 1 s( 0.64%)p99.99( 97.07%)d 3.58( 2.29%) 24. (0.00000) RY*( 5)Ag 1 s( 9.09%)p 0.27( 2.43%)d 9.73( 88.47%) 25. (0.00000) RY*( 6)Ag 1 s( 3.43%)p 0.27( 0.92%)d27.93( 95.65%) 26. (0.00001) RY*( 7)Ag 1 s( 67.25%)p 0.00( 0.15%)d 0.48( 32.59%) 27. (0.00000) RY*( 8)Ag 1 s( 0.85%)p 0.35( 0.29%)d99.99( 98.86%) 28. (0.00000) RY*( 9)Ag 1 s( 0.01%)p 5.61( 0.08%)d99.99( 99.91%) 29. (0.00268) RY*( 1) C 2 s( 44.63%)p 1.24( 55.37%) 0.0000 0.1074 0.6594 0.0478 0.3314 -0.0740 -0.5129 0.0594 0.4118 30. (0.00001) RY*( 2) C 2 s( 5.55%)p17.01( 94.45%) 31. (0.00002) RY*( 3) C 2 s( 36.51%)p 1.74( 63.49%) 32. (0.00001) RY*( 4) C 2 s( 12.10%)p 7.27( 87.90%) 33. (0.00059) RY*( 1) O 3 s( 81.34%)p 0.23( 18.66%) 0.0000 0.0123 0.9018 -0.0189 -0.1926 0.0293 0.2987 -0.0235 -0.2419 34. (0.00005) RY*( 2) O 3 s( 18.44%)p 4.42( 81.56%) 35. (0.00001) RY*( 3) O 3 s( 0.00%)p 1.00(100.00%) 36. (0.00001) RY*( 4) O 3 s( 0.00%)p 1.00(100.00%) 37. (0.03714) BD*( 1)Ag 1 - C 2 ( 52.83%) 0.7269*Ag 1 s( 3.41%)p 0.20( 0.69%)d28.09( 95.89%) 0.0000 0.1847 -0.0029 0.0000 0.0375 -0.0012 0.0000 -0.0579 0.0018 0.0000 0.0464 -0.0014 -0.5325 -0.0150 0.4262 0.0120 -0.6592 -0.0186 -0.2396 -0.0068 -0.0324 -0.0009 ( 47.17%) -0.6868* C 2 s( 45.66%)p 1.19( 54.34%) -0.0001 0.6718 0.0725 -0.3308 -0.0257 0.5119 0.0397 -0.4107 -0.0317 38. (0.00430) BD*( 1) C 2 - O 3 ( 71.49%) 0.8455* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0000 0.8476 -0.0248 0.5294 -0.0155 -0.0227 0.0007 ( 28.51%) -0.5339* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0000 0.8478 -0.0008 0.5298 -0.0005 -0.0228 0.0000 39. (0.00430) BD*( 2) C 2 - O 3 ( 71.49%) 0.8455* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0006 0.0001 -0.2803 0.0082 0.4843 -0.0142 0.8283 -0.0242 ( 28.51%) -0.5339* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0003 0.0000 -0.2801 0.0003 0.4839 -0.0005 0.8291 -0.0008 40. (0.01439) BD*( 3) C 2 - O 3 ( 66.48%) 0.8153* C 2 s( 55.55%)p 0.80( 44.45%) -0.0001 0.7325 -0.1380 0.2976 -0.0355 -0.4608 0.0549 0.3707 -0.0441 ( 33.52%) -0.5790* O 3 s( 29.43%)p 2.40( 70.57%) 0.0000 0.5407 -0.0449 -0.3783 0.0015 0.5852 -0.0023 -0.4691 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 ======================================================================================== 2. BD ( 1) C 2 - O 3 56.0 302.9 91.3 32.0 90.0 91.3 32.0 90.0 3. BD ( 2) C 2 - O 3 56.0 302.9 146.0 300.1 90.0 146.0 300.1 90.0 19. LP ( 1) O 3 -- -- 56.0 302.9 -- -- -- -- The molecular units found in the alpha and beta manifolds are inequivalent. For labelling purposes, the molecular units of the beta system will be used. 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 / 29. RY*( 1) C 2 0.37 0.97 0.024 1. BD ( 1)Ag 1 - C 2 / 33. RY*( 1) O 3 1.60 2.02 0.072 1. BD ( 1)Ag 1 - C 2 / 40. BD*( 3) C 2 - O 3 9.75 1.11 0.132 4. BD ( 3) C 2 - O 3 / 15. LP*( 5)Ag 1 0.69 1.42 0.040 4. BD ( 3) C 2 - O 3 / 29. RY*( 1) C 2 0.46 1.64 0.035 5. CR ( 1)Ag 1 / 37. BD*( 1)Ag 1 - C 2 1.56 3.50 0.095 5. CR ( 1)Ag 1 / 40. BD*( 3) C 2 - O 3 0.44 4.34 0.055 6. CR ( 2)Ag 1 / 37. BD*( 1)Ag 1 - C 2 0.26 2.14 0.030 7. CR ( 3)Ag 1 / 37. BD*( 1)Ag 1 - C 2 0.62 2.14 0.047 8. CR ( 4)Ag 1 / 37. BD*( 1)Ag 1 - C 2 0.40 2.14 0.038 9. CR ( 1) C 2 / 33. RY*( 1) O 3 0.27 11.81 0.071 9. CR ( 1) C 2 / 34. RY*( 2) O 3 0.31 11.26 0.075 9. CR ( 1) C 2 / 37. BD*( 1)Ag 1 - C 2 3.65 10.06 0.246 10. CR ( 1) O 3 / 29. RY*( 1) C 2 1.80 19.50 0.237 10. CR ( 1) O 3 / 37. BD*( 1)Ag 1 - C 2 0.44 18.80 0.117 13. LP ( 3)Ag 1 / 38. BD*( 1) C 2 - O 3 1.20 0.46 0.030 14. LP ( 4)Ag 1 / 39. BD*( 2) C 2 - O 3 1.20 0.46 0.030 19. LP ( 1) O 3 / 15. LP*( 5)Ag 1 0.32 1.05 0.024 19. LP ( 1) O 3 / 29. RY*( 1) C 2 2.54 1.26 0.073 19. LP ( 1) O 3 / 37. BD*( 1)Ag 1 - C 2 4.56 0.56 0.064 19. LP ( 1) O 3 / 40. BD*( 3) C 2 - O 3 0.82 1.40 0.043 37. BD*( 1)Ag 1 - C 2 / 15. LP*( 5)Ag 1 1.46 0.49 0.169 37. BD*( 1)Ag 1 - C 2 / 40. BD*( 3) C 2 - O 3 0.99 0.84 0.161 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (COAg) 1. BD ( 1)Ag 1 - C 2 0.98581 -1.01901 40(g),33(v),29(g) 2. BD ( 1) C 2 - O 3 0.99990 -0.96565 3. BD ( 2) C 2 - O 3 0.99990 -0.96565 4. BD ( 3) C 2 - O 3 0.99205 -1.68279 15(v),29(g) 5. CR ( 1)Ag 1 0.99900 -4.24994 37(g),40(v) 6. CR ( 2)Ag 1 0.99973 -2.88952 37(g) 7. CR ( 3)Ag 1 0.99946 -2.89113 37(g) 8. CR ( 4)Ag 1 0.99963 -2.89013 37(g) 9. CR ( 1) C 2 0.99952 -10.80859 37(g),34(v),33(v) 10. CR ( 1) O 3 0.99992 -19.55051 29(v),37(v) 11. LP ( 1)Ag 1 1.00000 -0.95622 12. LP ( 2)Ag 1 1.00000 -0.95623 13. LP ( 3)Ag 1 0.99576 -0.97714 38(v) 14. LP ( 4)Ag 1 0.99576 -0.97714 39(v) 15. LP*( 5)Ag 1 0.00278 -0.26084 16. LP*( 6)Ag 1 0.00011 0.18707 17. LP*( 7)Ag 1 0.00010 -0.39986 18. LP*( 8)Ag 1 0.00010 -0.39987 19. LP ( 1) O 3 0.96692 -1.30705 37(v),29(v),40(g),15(r) 20. RY*( 1)Ag 1 0.00002 -0.36511 21. RY*( 2)Ag 1 0.00000 -0.09318 22. RY*( 3)Ag 1 0.00000 -0.12912 23. RY*( 4)Ag 1 0.00000 -0.10908 24. RY*( 5)Ag 1 0.00000 0.18377 25. RY*( 6)Ag 1 0.00000 0.11127 26. RY*( 7)Ag 1 0.00001 0.45039 27. RY*( 8)Ag 1 0.00000 0.12675 28. RY*( 9)Ag 1 0.00000 0.12019 29. RY*( 1) C 2 0.00268 -0.04643 30. RY*( 2) C 2 0.00001 -0.04441 31. RY*( 3) C 2 0.00002 0.35299 32. RY*( 4) C 2 0.00001 0.03883 33. RY*( 1) O 3 0.00059 0.99985 34. RY*( 2) O 3 0.00005 0.45431 35. RY*( 3) O 3 0.00001 0.26127 36. RY*( 4) O 3 0.00001 0.26127 37. BD*( 1)Ag 1 - C 2 0.03714 -0.74987 38. BD*( 1) C 2 - O 3 0.00430 -0.51734 39. BD*( 2) C 2 - O 3 0.00430 -0.51734 40. BD*( 3) C 2 - O 3 0.01439 0.09432 ------------------------------- Total Lewis 28.93337 ( 99.7702%) Valence non-Lewis 0.06322 ( 0.2180%) Rydberg non-Lewis 0.00340 ( 0.0117%) ------------------------------- Total unit 1 29.00000 (100.0000%) Charge unit 1 1.50000 Sorting of NBOs: 10 9 5 7 8 6 4 19 1 13 Sorting of NBOs: 14 3 2 12 11 37 38 39 18 17 Sorting of NBOs: 20 15 22 23 21 29 30 32 40 25 Sorting of NBOs: 28 27 24 16 35 36 31 26 34 33 Reordering of NBOs for storage: 10 9 5 7 8 6 4 19 1 13 Reordering of NBOs for storage: 14 3 2 12 11 37 38 39 18 17 Reordering of NBOs for storage: 15 40 16 20 22 23 21 29 30 32 Reordering of NBOs for storage: 25 28 27 24 35 36 31 26 34 33 Labels of output orbitals: CR CR CR CR CR CR BD LP BD LP LP BD BD LP LP BD* BD* BD* LP* LP* Labels of output orbitals: LP* BD* LP* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Leave Link 607 at Mon Jun 2 10:22:47 2008, MaxMem= 1468006400 cpu: 8.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l9999.exe) 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 NBOp2\\2,2\Ag,-2.3455151548,1.349358082,-0.957759206\C,-1.3555319577,- 0.1817644107,0.2682104312\O,-0.8405598875,-0.9787236713,0.9080497747\\ Version=IA64L-G03RevE.01\HF=-258.098371\S2=0.754464\S2-1=0.\S2A=0.7500 15\RMSD=5.262e-09\RMSF=1.535e-05\Thermal=0.\Dipole=-0.867332,1.3417439 ,-1.0754453\PG=CS [SG(C1Ag1O1)]\\@ DO NOT LET SELFISH MEN OR GREEDY INTERESTS SKIN YOUR COUNTRY OF ITS BEAUTY, ITS RICHES, OR ITS ROMANCE. -- THEODORE ROOSEVELT Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 03 at Mon Jun 2 10:22:48 2008.