Entering Gaussian System, Link 0=g03 Input=pyridine3Agp1.gjf Output=pyridine3Agp1.log Initial command: /usr/local/gaussian/g03/l1.exe /tmp/Gau-24197.inp -scrdir=/tmp/ Entering Link 1 = /usr/local/gaussian/g03/l1.exe PID= 24198. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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 D.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: IA32L-G03RevD.01 13-Oct-2005 23-May-2008 ****************************************** %chk=pyridine3Agp1.chk %mem=60MW %nproc=2 Will use up to 2 processors via shared memory. ---------------------------------------------------------------------- #P B3LYP/LANL2DZ OPT SCF=QC geom=connectivity nosymm Freq=Raman Pop(Re gular) ---------------------------------------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 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=2,8=3,38=5/8; 6/28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110,15=1/2; 6/19=2,28=1/1; 99//99; 2/9=110,15=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,8=3,38=5/8; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110,15=1/2; 6/19=2,28=1/1; 99/9=1/99; Leave Link 1 at Fri May 23 10:36:02 2008, MaxMem= 62914560 cpu: 0.3 (Enter /usr/local/gaussian/g03/l101.exe) -------------- pyridine3Ag +1 -------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 N 1 B5 2 A4 3 D3 0 H 3 B6 2 A5 1 D4 0 H 1 B7 6 A6 5 D5 0 H 2 B8 1 A7 6 D6 0 H 4 B9 3 A8 2 D7 0 H 5 B10 4 A9 3 D8 0 Ag 6 B11 1 A10 2 D9 0 Ag 6 B12 1 A11 2 D10 0 Ag 6 B13 1 A12 2 D11 0 Variables: B1 1.4062 B2 1.40797 B3 1.40797 B4 1.4062 B5 1.35827 B6 1.08675 B7 1.08624 B8 1.08577 B9 1.08577 B10 1.08624 B11 2.48321 B12 4. B13 5.5 A1 118.76662 A2 118.90529 A3 118.76661 A4 122.40234 A5 120.54736 A6 116.25284 A7 119.94214 A8 121.29125 A9 121.34482 A10 121.34482 A11 120.62157 A12 120.62157 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. D9 179.99986 D10 180. D11 180. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 14 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 2 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 Atom 11 12 13 14 IAtWgt= 1 107 107 107 AtmWgt= 1.0078250 106.9050900 106.9050900 106.9050900 NucSpn= 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 -0.1135700 -0.1135700 -0.1135700 Leave Link 101 at Fri May 23 10:36:03 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4062 estimate D2E/DX2 ! ! R2 R(1,6) 1.3583 estimate D2E/DX2 ! ! R3 R(1,8) 1.0862 estimate D2E/DX2 ! ! R4 R(2,3) 1.408 estimate D2E/DX2 ! ! R5 R(2,9) 1.0858 estimate D2E/DX2 ! ! R6 R(3,4) 1.408 estimate D2E/DX2 ! ! R7 R(3,7) 1.0867 estimate D2E/DX2 ! ! R8 R(4,5) 1.4062 estimate D2E/DX2 ! ! R9 R(4,10) 1.0858 estimate D2E/DX2 ! ! R10 R(5,6) 1.3583 estimate D2E/DX2 ! ! R11 R(5,11) 1.0862 estimate D2E/DX2 ! ! R12 R(6,12) 2.4832 estimate D2E/DX2 ! ! R13 R(6,13) 4.0 estimate D2E/DX2 ! ! R14 R(6,14) 5.5 estimate D2E/DX2 ! ! R15 R(12,13) 1.5173 estimate D2E/DX2 ! ! R16 R(13,14) 1.5 estimate D2E/DX2 ! ! A1 A(2,1,6) 122.4023 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.3448 estimate D2E/DX2 ! ! A3 A(6,1,8) 116.2528 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.7666 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.9421 estimate D2E/DX2 ! ! A6 A(3,2,9) 121.2912 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.9053 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.5474 estimate D2E/DX2 ! ! A9 A(4,3,7) 120.5473 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.7666 estimate D2E/DX2 ! ! A11 A(3,4,10) 121.2912 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.9421 estimate D2E/DX2 ! ! A13 A(4,5,6) 122.4023 estimate D2E/DX2 ! ! A14 A(4,5,11) 121.3448 estimate D2E/DX2 ! ! A15 A(6,5,11) 116.2528 estimate D2E/DX2 ! ! A16 A(1,6,5) 118.7568 estimate D2E/DX2 ! ! A17 A(1,6,12) 121.3448 estimate D2E/DX2 ! ! A18 A(1,6,13) 120.6216 estimate D2E/DX2 ! ! A19 A(1,6,14) 120.6216 estimate D2E/DX2 ! ! A20 A(5,6,12) 119.8984 estimate D2E/DX2 ! ! A21 A(5,6,13) 120.6216 estimate D2E/DX2 ! ! A22 A(5,6,14) 120.6216 estimate D2E/DX2 ! ! A23 A(12,6,14) 0.7232 estimate D2E/DX2 ! ! A24 L(12,13,14,-2,-1) 181.1837 estimate D2E/DX2 ! ! A25 L(12,13,14,-1,-2) 180.0002 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 180.0 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.9999 estimate D2E/DX2 ! ! D7 D(2,1,6,13) 180.0 estimate D2E/DX2 ! ! D8 D(2,1,6,14) 180.0 estimate D2E/DX2 ! ! D9 D(8,1,6,5) 180.0 estimate D2E/DX2 ! ! D10 D(8,1,6,12) -0.0001 estimate D2E/DX2 ! ! D11 D(8,1,6,13) 0.0 estimate D2E/DX2 ! ! D12 D(8,1,6,14) 0.0 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D14 D(1,2,3,7) 180.0 estimate D2E/DX2 ! ! D15 D(9,2,3,4) 180.0 estimate D2E/DX2 ! ! D16 D(9,2,3,7) 0.0 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D18 D(2,3,4,10) 180.0 estimate D2E/DX2 ! ! D19 D(7,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(7,3,4,10) 0.0 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D22 D(3,4,5,11) 180.0 estimate D2E/DX2 ! ! D23 D(10,4,5,6) 180.0 estimate D2E/DX2 ! ! D24 D(10,4,5,11) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,6,12) -179.9999 estimate D2E/DX2 ! ! D27 D(4,5,6,13) 180.0 estimate D2E/DX2 ! ! D28 D(4,5,6,14) 180.0 estimate D2E/DX2 ! ! D29 D(11,5,6,1) 180.0 estimate D2E/DX2 ! ! D30 D(11,5,6,12) 0.0001 estimate D2E/DX2 ! ! D31 D(11,5,6,13) 0.0 estimate D2E/DX2 ! ! D32 D(11,5,6,14) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 83 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 10:36:04 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.406204 3 6 0 1.234204 0.000000 2.083778 4 6 0 2.423935 0.000000 1.330845 5 6 0 2.336582 0.000000 -0.072644 6 7 0 1.146792 0.000000 -0.727842 7 1 0 1.267975 0.000000 3.169999 8 1 0 -0.927707 0.000000 -0.565049 9 1 0 -0.940856 0.000000 1.948142 10 1 0 3.396639 0.000000 1.813290 11 1 0 3.227397 0.000000 -0.694231 12 47 0 1.100961 -0.000005 -3.210626 13 47 0 1.022491 0.000000 -4.725910 14 47 0 0.975878 0.000000 -6.225186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406204 0.000000 3 C 2.421857 1.407965 0.000000 4 C 2.765250 2.425106 1.407965 0.000000 5 C 2.337711 2.765250 2.421857 1.406204 0.000000 6 N 1.358266 2.422661 2.812978 2.422661 1.358266 7 H 3.414185 2.172265 1.086746 2.172265 3.414185 8 H 1.086242 2.178642 3.419086 3.850704 3.301219 9 H 2.163439 1.085775 2.179286 3.420947 3.850348 10 H 3.850348 3.420947 2.179286 1.085775 2.163439 11 H 3.301219 3.850704 3.419086 2.178642 1.086242 12 Ag 3.394147 4.746286 5.296080 4.730245 3.372490 13 Ag 4.835257 6.216777 6.812978 6.216778 4.835258 14 Ag 6.301212 7.693533 8.312978 7.693534 6.301213 6 7 8 9 10 6 N 0.000000 7 H 3.899725 0.000000 8 H 2.080877 4.332621 0.000000 9 H 3.393989 2.524257 2.513225 0.000000 10 H 3.393990 2.524257 4.935228 4.339591 0.000000 11 H 2.080877 4.332622 4.157112 4.935228 2.513226 12 Ag 2.483207 6.382811 3.333852 5.548144 5.523574 13 Ag 4.000000 7.899725 4.595219 6.956846 6.956847 14 Ag 5.500000 9.399725 5.971665 8.395067 8.395069 11 12 13 14 11 H 0.000000 12 Ag 3.294537 0.000000 13 Ag 4.595220 1.517315 0.000000 14 Ag 5.971667 3.017154 1.500000 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag3N(1+) Framework group C1[X(C5H5Ag3N)] Deg. of freedom 36 Full point group C1 Rotational constants (GHZ): 5.8526610 0.2092995 0.2020731 Leave Link 202 at Fri May 23 10:36:05 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 773.7567446089 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 10:36:06 2008, MaxMem= 62914560 cpu: 0.7 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 2023 LenP2D= 9565. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 898 NPtTot= 145480 NUsed= 149550 NTot= 149566 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 10:36:13 2008, MaxMem= 62914560 cpu: 5.4 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 10:36:14 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+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. Harris En= 4399.84100171635 Leave Link 401 at Fri May 23 10:36:33 2008, MaxMem= 62914560 cpu: 18.2 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 149550 LGW= 149549. Keep R1 integrals in memory in canonical form, NReq= 44954792. 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. Iteration 1 EE= -681.888847615965 Grad=4.989D+00 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.818888476160D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-6.825167208042D+02 DE=-6.28D-01 ILin= 3 X=4.243D-01 Y=-6.826250239798D+02 DE=-7.36D-01 ILin= 4 X=6.000D-01 Y=-6.826115692331D+02 DE=-7.23D-01 An expanding polynomial of degree 4 produced 0.5009 Iteration 2 EE= -682.643777977794 Delta-E= -0.754930361828 Grad=2.401D+00 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.826437779778D+02 DE= 0.00D+00 ILin= 2 X=5.009D-01 Y=-6.828419471858D+02 DE=-1.98D-01 ILin= 3 X=7.084D-01 Y=-6.828284819871D+02 DE=-1.85D-01 An expanding polynomial of degree 3 produced 0.5547 Iteration 3 EE= -682.843346658711 Delta-E= -0.199568680917 Grad=1.112D+00 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.828433466587D+02 DE= 0.00D+00 ILin= 2 X=5.547D-01 Y=-6.828851520564D+02 DE=-4.18D-02 ILin= 3 X=7.845D-01 Y=-6.828681931614D+02 DE=-2.48D-02 An expanding polynomial of degree 3 produced 0.4756 Iteration 4 EE= -682.886257888286 Delta-E= -0.042911229576 Grad=5.566D-01 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.828862578883D+02 DE= 0.00D+00 ILin= 2 X=4.756D-01 Y=-6.828965009181D+02 DE=-1.02D-02 ILin= 3 X=6.725D-01 Y=-6.828967983833D+02 DE=-1.05D-02 ILin= 4 X=9.511D-01 Y=-6.828934347696D+02 DE=-7.18D-03 An expanding polynomial of degree 4 produced 0.5999 Iteration 5 EE= -682.896950783264 Delta-E= -0.010692894978 Grad=2.345D-01 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.828969507833D+02 DE= 0.00D+00 ILin= 2 X=5.999D-01 Y=-6.828990814432D+02 DE=-2.13D-03 ILin= 3 X=8.483D-01 Y=-6.828976507507D+02 DE=-7.00D-04 An expanding polynomial of degree 3 produced 0.4618 Iteration 6 EE= -682.899289562873 Delta-E= -0.002338779608 Grad=1.200D-01 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.828992895629D+02 DE= 0.00D+00 ILin= 2 X=4.618D-01 Y=-6.828998042148D+02 DE=-5.15D-04 ILin= 3 X=6.530D-01 Y=-6.828998112465D+02 DE=-5.22D-04 ILin= 4 X=9.235D-01 Y=-6.828996164282D+02 DE=-3.27D-04 An expanding polynomial of degree 4 produced 0.5685 Iteration 7 EE= -682.899822968536 Delta-E= -0.000533405663 Grad=5.401D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.828998229685D+02 DE= 0.00D+00 ILin= 2 X=5.685D-01 Y=-6.828999437742D+02 DE=-1.21D-04 ILin= 3 X=8.040D-01 Y=-6.828998561407D+02 DE=-3.32D-05 An expanding polynomial of degree 3 produced 0.4304 Iteration 8 EE= -682.899957690777 Delta-E= -0.000134722241 Grad=2.975D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.828999576908D+02 DE= 0.00D+00 ILin= 2 X=4.304D-01 Y=-6.828999927125D+02 DE=-3.50D-05 ILin= 3 X=6.087D-01 Y=-6.828999928237D+02 DE=-3.51D-05 ILin= 4 X=8.608D-01 Y=-6.828999785942D+02 DE=-2.09D-05 An expanding polynomial of degree 4 produced 0.5219 Iteration 9 EE= -682.899993822547 Delta-E= -0.000036131770 Grad=1.455D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.828999938225D+02 DE= 0.00D+00 ILin= 2 X=5.219D-01 Y=-6.829000042284D+02 DE=-1.04D-05 ILin= 3 X=7.381D-01 Y=-6.828999983287D+02 DE=-4.51D-06 An expanding polynomial of degree 3 produced 0.4167 Iteration 10 EE= -682.900004937034 Delta-E= -0.000011114488 Grad=8.363D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=4.74D-05 Max=1.64D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.79D-05 Max=2.40D-03 LinEq1: Iter= 2 NonCon= 1 RMS=1.51D-05 Max=6.36D-04 LinEq1: Iter= 3 NonCon= 1 RMS=1.25D-05 Max=4.62D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.29D-06 Max=5.12D-05 LinEq1: Iter= 5 NonCon= 1 RMS=8.01D-07 Max=1.85D-05 LinEq1: Iter= 6 NonCon= 1 RMS=3.97D-07 Max=6.25D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.47D-07 Max=7.38D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.91D-08 Max=1.23D-06 LinEq1: Iter= 9 NonCon= 1 RMS=4.65D-08 Max=1.21D-06 LinEq1: Iter= 10 NonCon= 1 RMS=3.39D-08 Max=9.27D-07 LinEq1: Iter= 11 NonCon= 1 RMS=1.47D-08 Max=4.21D-07 LinEq1: Iter= 12 NonCon= 1 RMS=6.62D-09 Max=2.12D-07 LinEq1: Iter= 13 NonCon= 1 RMS=4.75D-09 Max=1.19D-07 LinEq1: Iter= 14 NonCon= 0 RMS=2.14D-09 Max=5.94D-08 Linear equations converged to 8.910D-09 8.910D-08 after 14 iterations. Angle between quadratic step and gradient= 81.80 degrees. ILin= 1 X=0.000D+00 Y=-6.829000049370D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.829000105255D+02 DE=-5.59D-06 ILin= 3 X=1.414D+00 Y=-6.829000095682D+02 DE=-4.63D-06 An expanding polynomial of degree 3 produced 1.0002 Iteration 11 EE= -682.900010525536 Delta-E= -0.000005588501 Grad=1.407D-05 QCNR: CnvC1=1.41D-10 CnvC2=1.41D-09 LinEq1: Iter= 0 NonCon= 1 RMS=9.80D-08 Max=2.92D-06 LinEq1: Iter= 1 NonCon= 1 RMS=7.57D-08 Max=2.63D-06 LinEq1: Iter= 2 NonCon= 1 RMS=3.06D-08 Max=7.95D-07 LinEq1: Iter= 3 NonCon= 1 RMS=1.99D-08 Max=6.92D-07 LinEq1: Iter= 4 NonCon= 1 RMS=1.14D-08 Max=3.31D-07 LinEq1: Iter= 5 NonCon= 1 RMS=8.79D-09 Max=2.25D-07 LinEq1: Iter= 6 NonCon= 1 RMS=4.72D-09 Max=5.89D-08 LinEq1: Iter= 7 NonCon= 1 RMS=1.88D-09 Max=3.97D-08 LinEq1: Iter= 8 NonCon= 1 RMS=1.20D-09 Max=2.77D-08 LinEq1: Iter= 9 NonCon= 1 RMS=6.85D-10 Max=1.32D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.39D-10 Max=5.22D-09 LinEq1: Iter= 11 NonCon= 1 RMS=9.61D-11 Max=2.30D-09 LinEq1: Iter= 12 NonCon= 1 RMS=6.39D-11 Max=1.72D-09 LinEq1: Iter= 13 NonCon= 0 RMS=4.22D-11 Max=1.16D-09 Linear equations converged to 1.407D-10 1.407D-09 after 13 iterations. Angle between quadratic step and gradient= 73.93 degrees. ILin= 1 X=0.000D+00 Y=-6.829000105255D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.829000105256D+02 DE=-2.21D-11 Iteration 12 EE= -682.900010525558 Delta-E= -0.000000000022 Grad=1.433D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -682.900010526 a.u. after 12 cycles Convg = 0.1433D-06 63 Fock formations. S**2 = 0.0000 -V/T = 2.6401 Leave Link 508 at Fri May 23 10:47:02 2008, MaxMem= 62914560 cpu: 625.9 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.50637 -10.37477 -10.37465 -10.34857 -10.34160 Alpha occ. eigenvalues -- -10.34152 -4.09149 -3.92212 -3.83680 -2.95165 Alpha occ. eigenvalues -- -2.62817 -2.62787 -2.58968 -2.50796 -2.50758 Alpha occ. eigenvalues -- -2.47716 -2.47681 -2.35444 -1.09950 -0.96500 Alpha occ. eigenvalues -- -0.96477 -0.94326 -0.93356 -0.90669 -0.77497 Alpha occ. eigenvalues -- -0.76568 -0.71512 -0.71511 -0.66881 -0.63243 Alpha occ. eigenvalues -- -0.63140 -0.62186 -0.60557 -0.57876 -0.57873 Alpha occ. eigenvalues -- -0.57285 -0.56940 -0.54357 -0.54191 -0.52558 Alpha occ. eigenvalues -- -0.52555 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0.00000 0.00000 0.00000 128 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 129 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 130 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 5PY 0.01911 117 5PZ 0.00000 0.09694 118 6PX 0.00000 0.00000 0.00462 119 6PY 0.00077 0.00000 0.00000 0.00296 120 6PZ 0.00000 0.00177 0.00000 0.00000 0.02025 121 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 122 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 123 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 124 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 125 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 126 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 127 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 128 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 129 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 130 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 7D 0 1.55783 122 7D+1 0.00000 1.63708 123 7D-1 0.00000 0.00000 1.63965 124 7D+2 0.00000 0.00000 0.00000 1.55855 125 7D-2 0.00000 0.00000 0.00000 0.00000 1.55855 126 8D 0 0.11363 0.00000 0.00000 0.00000 0.00000 127 8D+1 0.00000 0.18079 0.00000 0.00000 0.00000 128 8D-1 0.00000 0.00000 0.18132 0.00000 0.00000 129 8D+2 0.00000 0.00000 0.00000 0.17379 0.00000 130 8D-2 0.00000 0.00000 0.00000 0.00000 0.17380 126 127 128 129 130 126 8D 0 0.07632 127 8D+1 0.00000 0.12577 128 8D-1 0.00000 0.00000 0.12620 129 8D+2 0.00000 0.00000 0.00000 0.10848 130 8D-2 0.00000 0.00000 0.00000 0.00000 0.10849 Gross orbital populations: 1 1 1 C 1S 1.99813 2 2S 0.76110 3 3S 0.48094 4 4PX 0.90691 5 4PY 0.74035 6 4PZ 0.93663 7 5PX 0.10194 8 5PY 0.21158 9 5PZ 0.06820 10 2 C 1S 1.99818 11 2S 0.75050 12 3S 0.51794 13 4PX 0.95955 14 4PY 0.73809 15 4PZ 0.92076 16 5PX 0.07430 17 5PY 0.23106 18 5PZ -0.02625 19 3 C 1S 1.99818 20 2S 0.75838 21 3S 0.51090 22 4PX 0.92333 23 4PY 0.69296 24 4PZ 0.97459 25 5PX -0.06449 26 5PY 0.21343 27 5PZ 0.14075 28 4 C 1S 1.99818 29 2S 0.75044 30 3S 0.51839 31 4PX 0.96209 32 4PY 0.73800 33 4PZ 0.91834 34 5PX 0.08726 35 5PY 0.23102 36 5PZ -0.03888 37 5 C 1S 1.99813 38 2S 0.76117 39 3S 0.48058 40 4PX 0.89927 41 4PY 0.74025 42 4PZ 0.94439 43 5PX 0.09465 44 5PY 0.21144 45 5PZ 0.06896 46 6 N 1S 1.99872 47 2S 0.85895 48 3S 0.73704 49 4PX 0.97015 50 4PY 0.89513 51 4PZ 1.11111 52 5PX -0.09419 53 5PY 0.34927 54 5PZ 0.29574 55 7 H 1S 0.51660 56 2S 0.21678 57 8 H 1S 0.52197 58 2S 0.23148 59 9 H 1S 0.51531 60 2S 0.22607 61 10 H 1S 0.51532 62 2S 0.22600 63 11 H 1S 0.52202 64 2S 0.23174 65 12 Ag 1S 1.99691 66 2S 0.74454 67 3S 0.34767 68 4PX 1.99914 69 4PY 1.99921 70 4PZ 1.99462 71 5PX 0.03500 72 5PY 0.03565 73 5PZ 0.10890 74 6PX 0.01593 75 6PY 0.00931 76 6PZ 0.18553 77 7D 0 1.61515 78 7D+1 1.74106 79 7D-1 1.74324 80 7D+2 1.72342 81 7D-2 1.72364 82 8D 0 0.20254 83 8D+1 0.22470 84 8D-1 0.21852 85 8D+2 0.27105 86 8D-2 0.27054 87 13 Ag 1S 2.00030 88 2S 1.22806 89 3S -1.47025 90 4PX 2.00193 91 4PY 2.00205 92 4PZ 1.98293 93 5PX -0.00507 94 5PY -0.00331 95 5PZ 0.13561 96 6PX -0.00756 97 6PY -0.00484 98 6PZ -0.02728 99 7D 0 1.65418 100 7D+1 1.76355 101 7D-1 1.76575 102 7D+2 1.74364 103 7D-2 1.74364 104 8D 0 0.16950 105 8D+1 0.23830 106 8D-1 0.23713 107 8D+2 0.26741 108 8D-2 0.26746 109 14 Ag 1S 1.99785 110 2S 0.82983 111 3S 0.62973 112 4PX 1.99925 113 4PY 1.99924 114 4PZ 1.99315 115 5PX 0.03615 116 5PY 0.03685 117 5PZ 0.05936 118 6PX 0.00377 119 6PY 0.00308 120 6PZ 0.06298 121 7D 0 1.62893 122 7D+1 1.73892 123 7D-1 1.74103 124 7D+2 1.72503 125 7D-2 1.72503 126 8D 0 0.18516 127 8D+1 0.22475 128 8D-1 0.22472 129 8D+2 0.26948 130 8D-2 0.26949 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.291478 0.446212 -0.075957 -0.034781 -0.181422 0.448624 2 C 0.446212 5.062223 0.520342 -0.044554 -0.035285 -0.042805 3 C -0.075957 0.520342 4.985264 0.520012 -0.075884 -0.029788 4 C -0.034781 -0.044554 0.520012 5.065451 0.445126 -0.044183 5 C -0.181422 -0.035285 -0.075884 0.445126 5.291628 0.447212 6 N 0.448624 -0.042805 -0.029788 -0.044183 0.447212 6.287731 7 H 0.004001 -0.024526 0.329048 -0.024482 0.004022 -0.000030 8 H 0.328558 -0.040167 0.005005 -0.000983 0.005149 -0.028030 9 H -0.017000 0.318685 -0.016086 0.003894 0.001074 0.003030 10 H 0.001042 0.003915 -0.016258 0.318834 -0.016869 0.003021 11 H 0.005029 -0.000968 0.004997 -0.040420 0.328960 -0.028405 12 Ag -0.017965 -0.006674 -0.005072 -0.007041 -0.024585 0.064243 13 Ag 0.009055 0.008415 0.002358 0.008713 0.011465 0.047878 14 Ag -0.001100 -0.000677 0.000053 -0.000751 -0.001744 -0.006584 7 8 9 10 11 12 1 C 0.004001 0.328558 -0.017000 0.001042 0.005029 -0.017965 2 C -0.024526 -0.040167 0.318685 0.003915 -0.000968 -0.006674 3 C 0.329048 0.005005 -0.016086 -0.016258 0.004997 -0.005072 4 C -0.024482 -0.000983 0.003894 0.318834 -0.040420 -0.007041 5 C 0.004022 0.005149 0.001074 -0.016869 0.328960 -0.024585 6 N -0.000030 -0.028030 0.003030 0.003021 -0.028405 0.064243 7 H 0.449221 -0.000064 -0.001920 -0.001914 -0.000064 0.000239 8 H -0.000064 0.481226 0.001034 0.000003 -0.000101 0.007072 9 H -0.001920 0.001034 0.448601 -0.000079 0.000003 0.000945 10 H -0.001914 0.000003 -0.000079 0.448401 0.001014 0.001020 11 H -0.000064 -0.000101 0.000003 0.001014 0.481509 0.008204 12 Ag 0.000239 0.007072 0.000945 0.001020 0.008204 19.993921 13 Ag -0.000168 -0.005774 -0.000857 -0.000862 -0.006605 -1.801665 14 Ag 0.000011 0.000519 0.000054 0.000052 0.000608 0.993646 13 14 1 C 0.009055 -0.001100 2 C 0.008415 -0.000677 3 C 0.002358 0.000053 4 C 0.008713 -0.000751 5 C 0.011465 -0.001744 6 N 0.047878 -0.006584 7 H -0.000168 0.000011 8 H -0.005774 0.000519 9 H -0.000857 0.000054 10 H -0.000862 0.000052 11 H -0.006605 0.000608 12 Ag -1.801665 0.993646 13 Ag 21.469831 -2.058640 14 Ag -2.058640 20.458316 Mulliken atomic charges: 1 1 C -0.205774 2 C -0.164133 3 C -0.148034 4 C -0.164834 5 C -0.198846 6 N -0.121915 7 H 0.266628 8 H 0.246555 9 H 0.258624 10 H 0.258682 11 H 0.246240 12 Ag -0.206285 13 Ag 1.316855 14 Ag -0.383763 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.040781 2 C 0.094491 3 C 0.118594 4 C 0.093849 5 C 0.047394 6 N -0.121915 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.206285 13 Ag 1.316855 14 Ag -0.383763 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 5833.9784 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.1592 Y= 0.0000 Z= -13.4324 Tot= 14.3891 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.8484 YY= -93.4419 ZZ= 4.5364 XY= 0.0000 XZ= -12.7745 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9304 YY= -38.5239 ZZ= 59.4544 XY= 0.0000 XZ= -12.7745 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -258.5372 YYY= 0.0003 ZZZ= 261.0074 XYY= -102.5099 XXY= 0.0001 XXZ= 234.6372 XZZ= -4.3531 YZZ= 0.0004 YYZ= 238.3298 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -857.8084 YYYY= -100.1149 ZZZZ= -5487.4316 XXXY= 0.0004 XXXZ= 735.0437 YYYX= 0.0003 YYYZ= -0.0011 ZZZX= 288.0061 ZZZY= -0.0030 XXYY= -190.9869 XXZZ= -1457.2504 YYZZ= -1432.4272 XXYZ= -0.0004 YYXZ= 238.7525 ZZXY= 0.0004 N-N= 7.737567446089D+02 E-N=-3.042367893138D+03 KE= 4.163819562371D+02 Orbital energies and kinetic energies (alpha): 1 2 45 O -0.41936 1.52704 46 O -0.40312 1.15975 47 O -0.37663 4.14477 48 O -0.37519 4.12760 49 O -0.33468 3.18248 50 V -0.24703 1.17872 51 V -0.22464 0.42609 52 V -0.22319 0.43102 53 V -0.17303 1.57851 54 V -0.15371 1.38352 Total kinetic energy from orbitals= 4.163819562371D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri May 23 10:47:04 2008, MaxMem= 62914560 cpu: 1.3 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2023 LenP2D= 9565. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 10:47:12 2008, MaxMem= 62914560 cpu: 7.9 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 10:47:13 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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. Leave Link 703 at Fri May 23 10:48:01 2008, MaxMem= 62914560 cpu: 46.7 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.02977247D+00 2.38123994D-06-5.28470499D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006058417 0.000000007 -0.000607177 2 6 0.000375361 0.000000008 -0.002020061 3 6 0.000028770 -0.000000001 0.000576401 4 6 -0.000493928 0.000000008 -0.002051115 5 6 0.006070660 0.000000008 -0.000510033 6 7 -0.000159801 -0.000000119 -0.022974274 7 1 -0.000015922 -0.000000002 -0.000576085 8 1 -0.000124153 -0.000000004 0.002020709 9 1 0.000398603 0.000000000 -0.000810862 10 1 -0.000451697 0.000000000 -0.000776223 11 1 0.000222695 -0.000000003 0.001991165 12 47 0.143298347 -0.000009316 2.782500526 13 47 -0.050642904 0.000009491 0.232390816 14 47 -0.092447612 -0.000000079 -2.989153789 ------------------------------------------------------------------- Cartesian Forces: Max 2.989153789 RMS 0.631770412 Leave Link 716 at Fri May 23 10:48:01 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 1.528301978 RMS 0.338669811 Search for a local minimum. Step number 1 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.01983 0.01990 0.01995 0.01997 0.02087 Eigenvalues --- 0.02144 0.02168 0.02196 0.02244 0.02244 Eigenvalues --- 0.02425 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.22528 0.23870 Eigenvalues --- 0.24913 0.25000 0.25000 0.35191 0.35251 Eigenvalues --- 0.35251 0.35305 0.35305 0.40825 0.41500 Eigenvalues --- 0.44386 0.44607 0.51028 0.52611 7.71477 Eigenvalues --- 12.064451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.44321443D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.915 Iteration 1 RMS(Cart)= 0.02498881 RMS(Int)= 0.00003610 Iteration 2 RMS(Cart)= 0.00007225 RMS(Int)= 0.00001369 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65734 -0.00283 0.00000 -0.00186 -0.00186 2.65548 R2 2.56675 0.00346 0.00000 0.00219 0.00219 2.56894 R3 2.05270 -0.00094 0.00000 -0.00067 -0.00067 2.05203 R4 2.66067 0.00036 0.00000 0.00019 0.00019 2.66086 R5 2.05182 -0.00075 0.00000 -0.00053 -0.00053 2.05129 R6 2.66067 0.00034 0.00000 0.00017 0.00017 2.66084 R7 2.05365 -0.00058 0.00000 -0.00041 -0.00041 2.05325 R8 2.65734 -0.00290 0.00000 -0.00191 -0.00191 2.65543 R9 2.05182 -0.00075 0.00000 -0.00053 -0.00053 2.05129 R10 2.56675 0.00368 0.00000 0.00233 0.00233 2.56908 R11 2.05270 -0.00096 0.00000 -0.00068 -0.00068 2.05202 R12 4.69258 -1.42168 0.00000 -0.15696 -0.15693 4.53565 R13 7.55890 -0.06602 0.00000 -0.00020 -0.00022 7.55868 R14 10.39349 1.46228 0.00000 0.14214 0.14213 10.53562 R15 2.86731 1.36417 0.00000 0.15741 0.15744 3.02475 R16 2.83459 1.52830 0.00000 0.14234 0.14235 2.97694 A1 2.13632 -0.00215 0.00000 -0.00161 -0.00161 2.13471 A2 2.11787 -0.00076 0.00000 -0.00072 -0.00072 2.11715 A3 2.02899 0.00291 0.00000 0.00233 0.00233 2.03132 A4 2.07287 0.00083 0.00000 0.00061 0.00061 2.07347 A5 2.09339 -0.00093 0.00000 -0.00073 -0.00073 2.09265 A6 2.11693 0.00010 0.00000 0.00013 0.00013 2.11706 A7 2.07529 0.00084 0.00000 0.00055 0.00055 2.07584 A8 2.10395 -0.00042 0.00000 -0.00028 -0.00028 2.10367 A9 2.10395 -0.00042 0.00000 -0.00028 -0.00028 2.10367 A10 2.07287 0.00080 0.00000 0.00059 0.00059 2.07346 A11 2.11693 0.00010 0.00000 0.00013 0.00013 2.11706 A12 2.09339 -0.00091 0.00000 -0.00071 -0.00071 2.09267 A13 2.13632 -0.00214 0.00000 -0.00160 -0.00160 2.13472 A14 2.11787 -0.00074 0.00000 -0.00070 -0.00070 2.11717 A15 2.02899 0.00288 0.00000 0.00230 0.00230 2.03129 A16 2.07270 0.00180 0.00000 0.00147 0.00147 2.07416 A17 2.11787 0.04271 0.00000 0.00252 0.00254 2.12041 A18 2.10524 -0.01677 0.00000 -0.00220 -0.00226 2.10299 A19 2.10524 -0.02903 0.00000 -0.00281 -0.00278 2.10247 A20 2.09262 -0.04451 0.00000 -0.00398 -0.00400 2.08862 A21 2.10524 0.01497 0.00000 0.00073 0.00079 2.10604 A22 2.10524 0.02723 0.00000 0.00135 0.00131 2.10656 A23 0.01262 0.07174 0.00000 0.00533 0.00532 0.01794 A24 3.16225 0.03629 0.00000 0.00365 0.00362 3.16588 A25 3.14160 0.00001 0.00000 0.00000 0.00000 3.14160 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 1.528302 0.000450 NO RMS Force 0.338670 0.000300 NO Maximum Displacement 0.156239 0.001800 NO RMS Displacement 0.024984 0.001200 NO Predicted change in Energy=-5.111643D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 10:48:04 2008, MaxMem= 62914560 cpu: 2.4 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000968 0.000000 -0.001107 2 6 0 -0.000578 0.000000 1.404111 3 6 0 1.233490 0.000000 2.082137 4 6 0 2.423961 0.000000 1.330203 5 6 0 2.338730 0.000000 -0.072405 6 7 0 1.147772 0.000000 -0.728040 7 1 0 1.266598 0.000000 3.168164 8 1 0 -0.928935 0.000000 -0.565050 9 1 0 -0.941438 0.000000 1.945481 10 1 0 3.396051 0.000000 1.813258 11 1 0 3.230595 0.000000 -0.691857 12 47 0 1.112765 -0.000006 -3.127948 13 47 0 1.019776 0.000000 -4.725875 14 47 0 0.966471 0.000000 -6.300303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405217 0.000000 3 C 2.421527 1.408064 0.000000 4 C 2.766345 2.425665 1.408058 0.000000 5 C 2.340784 2.766308 2.421488 1.405195 0.000000 6 N 1.359424 2.421729 2.811484 2.421781 1.359499 7 H 3.413356 2.172008 1.086531 2.172001 3.413319 8 H 1.085889 2.177025 3.418140 3.851480 3.304593 9 H 2.161871 1.085495 2.179217 3.421181 3.851151 10 H 3.851188 3.421182 2.179212 1.085495 2.161863 11 H 3.304563 3.851436 3.418109 2.177013 1.085885 12 Ag 3.319267 4.666807 5.211483 4.646972 3.292314 13 Ag 4.833772 6.214326 6.811366 6.216737 4.836778 14 Ag 6.373053 7.764867 8.386692 7.768455 6.377289 6 7 8 9 10 6 N 0.000000 7 H 3.898015 0.000000 8 H 2.083094 4.330964 0.000000 9 H 3.393009 2.523960 2.510561 0.000000 10 H 3.393074 2.523953 4.935772 4.339504 0.000000 11 H 2.083138 4.330940 4.161463 4.935728 2.510573 12 Ag 2.400163 6.297990 3.276734 5.473520 5.443244 13 Ag 3.999884 7.897896 4.594556 6.953657 6.957510 14 Ag 5.575212 9.473222 6.040339 8.463631 8.469517 11 12 13 14 11 H 0.000000 12 Ag 3.227963 0.000000 13 Ag 4.600111 1.600631 0.000000 14 Ag 6.048217 3.175726 1.575330 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag3N(1+) Framework group C1[X(C5H5Ag3N)] Deg. of freedom 36 Full point group C1 Rotational constants (GHZ): 5.8398088 0.2050516 0.1980959 Leave Link 202 at Fri May 23 10:48:06 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 759.9059911934 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 10:48:07 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 2023 LenP2D= 9568. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 898 NPtTot= 145480 NUsed= 149550 NTot= 149566 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 10:48:13 2008, MaxMem= 62914560 cpu: 5.2 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 10:48:16 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+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. Harris En= 4420.12537614521 Leave Link 401 at Fri May 23 10:48:35 2008, MaxMem= 62914560 cpu: 18.6 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 149550 LGW= 149549. Keep R1 integrals in memory in canonical form, NReq= 44954792. 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. Iteration 1 EE= -683.611482397952 Grad=3.059D-01 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.836114823980D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-6.836217086883D+02 DE=-1.02D-02 ILin= 3 X=4.243D-01 Y=-6.836249311867D+02 DE=-1.34D-02 ILin= 4 X=6.000D-01 Y=-6.836284760392D+02 DE=-1.70D-02 ILin= 5 X=8.485D-01 Y=-6.836314660226D+02 DE=-2.00D-02 ILin= 6 X=1.200D+00 Y=-6.836316528520D+02 DE=-2.02D-02 ILin= 7 X=1.697D+00 Y=-6.836238464540D+02 DE=-1.24D-02 An expanding polynomial of degree 7 produced 1.0381 Iteration 2 EE= -683.632154625650 Delta-E= -0.020672227698 Grad=2.223D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.836321546257D+02 DE= 0.00D+00 ILin= 2 X=1.038D+00 Y=-6.836320734909D+02 DE= 8.11D-05 ILin= 3 X=7.341D-01 Y=-6.836323260766D+02 DE=-1.71D-04 A contracting polynomial of degree 3 produced 0.4809 Iteration 3 EE= -683.632391662038 Delta-E= -0.000237036387 Grad=9.316D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=2.07D-04 Max=7.23D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.82D-04 Max=9.37D-03 LinEq1: Iter= 2 NonCon= 1 RMS=8.94D-05 Max=3.12D-03 LinEq1: Iter= 3 NonCon= 1 RMS=4.48D-05 Max=1.11D-03 LinEq1: Iter= 4 NonCon= 1 RMS=3.93D-05 Max=1.09D-03 LinEq1: Iter= 5 NonCon= 1 RMS=1.55D-05 Max=3.54D-04 LinEq1: Iter= 6 NonCon= 1 RMS=6.67D-06 Max=1.31D-04 LinEq1: Iter= 7 NonCon= 1 RMS=2.37D-06 Max=7.52D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.76D-06 Max=2.97D-05 LinEq1: Iter= 9 NonCon= 1 RMS=3.91D-07 Max=9.92D-06 LinEq1: Iter= 10 NonCon= 1 RMS=2.71D-07 Max=1.02D-05 LinEq1: Iter= 11 NonCon= 1 RMS=1.38D-07 Max=3.78D-06 LinEq1: Iter= 12 NonCon= 1 RMS=5.58D-08 Max=9.38D-07 LinEq1: Iter= 13 NonCon= 1 RMS=2.47D-08 Max=4.65D-07 LinEq1: Iter= 14 NonCon= 1 RMS=1.37D-08 Max=1.85D-07 LinEq1: Iter= 15 NonCon= 1 RMS=4.57D-09 Max=9.04D-08 LinEq1: Iter= 16 NonCon= 0 RMS=1.64D-09 Max=3.03D-08 Linear equations converged to 8.910D-09 8.910D-08 after 16 iterations. Angle between quadratic step and gradient= 67.84 degrees. ILin= 1 X=0.000D+00 Y=-6.836323916620D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.836324637946D+02 DE=-7.21D-05 ILin= 3 X=1.414D+00 Y=-6.836324510518D+02 DE=-5.94D-05 An expanding polynomial of degree 3 produced 0.9957 Iteration 4 EE= -683.632463795583 Delta-E= -0.000072133545 Grad=9.345D-05 QCNR: CnvC1=9.34D-10 CnvC2=9.34D-09 LinEq1: Iter= 0 NonCon= 1 RMS=1.73D-06 Max=5.12D-05 LinEq1: Iter= 1 NonCon= 1 RMS=1.06D-06 Max=2.99D-05 LinEq1: Iter= 2 NonCon= 1 RMS=4.09D-07 Max=1.46D-05 LinEq1: Iter= 3 NonCon= 1 RMS=3.24D-07 Max=1.06D-05 LinEq1: Iter= 4 NonCon= 1 RMS=2.10D-07 Max=6.98D-06 LinEq1: Iter= 5 NonCon= 1 RMS=1.17D-07 Max=3.31D-06 LinEq1: Iter= 6 NonCon= 1 RMS=7.47D-08 Max=1.75D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.98D-08 Max=6.74D-07 LinEq1: Iter= 8 NonCon= 1 RMS=2.02D-08 Max=3.98D-07 LinEq1: Iter= 9 NonCon= 1 RMS=7.22D-09 Max=1.29D-07 LinEq1: Iter= 10 NonCon= 1 RMS=3.62D-09 Max=8.34D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.25D-09 Max=4.40D-08 LinEq1: Iter= 12 NonCon= 1 RMS=9.52D-10 Max=2.20D-08 LinEq1: Iter= 13 NonCon= 1 RMS=6.68D-10 Max=1.96D-08 LinEq1: Iter= 14 NonCon= 0 RMS=2.82D-10 Max=5.39D-09 Linear equations converged to 9.345D-10 9.345D-09 after 14 iterations. Angle between quadratic step and gradient= 53.13 degrees. ILin= 1 X=0.000D+00 Y=-6.836324637956D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.836324638008D+02 DE=-5.25D-09 Iteration 5 EE= -683.632463800830 Delta-E= -0.000000005247 Grad=1.440D-06 QCNR: CnvC1=1.44D-11 CnvC2=1.44D-10 LinEq1: Iter= 0 NonCon= 1 RMS=2.02D-09 Max=9.18D-09 LinEq1: Iter= 1 NonCon= 1 RMS=3.55D-10 Max=8.51D-09 LinEq1: Iter= 2 NonCon= 1 RMS=2.30D-10 Max=6.40D-09 LinEq1: Iter= 3 NonCon= 1 RMS=2.09D-10 Max=4.27D-09 LinEq1: Iter= 4 NonCon= 1 RMS=1.06D-10 Max=2.45D-09 LinEq1: Iter= 5 NonCon= 1 RMS=7.84D-11 Max=2.14D-09 LinEq1: Iter= 6 NonCon= 1 RMS=5.20D-11 Max=1.27D-09 LinEq1: Iter= 7 NonCon= 1 RMS=2.44D-11 Max=4.28D-10 LinEq1: Iter= 8 NonCon= 1 RMS=1.44D-11 Max=3.37D-10 LinEq1: Iter= 9 NonCon= 1 RMS=7.79D-12 Max=1.80D-10 LinEq1: Iter= 10 NonCon= 0 RMS=3.80D-12 Max=5.25D-11 Linear equations converged to 1.440D-11 1.440D-10 after 10 iterations. Angle between quadratic step and gradient= 90.00 degrees. ILin= 1 X=0.000D+00 Y=-6.836324638008D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.836324638008D+02 DE=-4.55D-13 Iteration 6 EE= -683.632463800830 Delta-E= 0.000000000000 Grad=1.383D-08 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -683.632463801 a.u. after 6 cycles Convg = 0.1383D-07 56 Fock formations. S**2 = 0.0000 -V/T = 2.6481 Leave Link 508 at Fri May 23 10:58:12 2008, MaxMem= 62914560 cpu: 574.6 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2023 LenP2D= 9568. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 10:58:21 2008, MaxMem= 62914560 cpu: 7.8 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 10:58:21 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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. Leave Link 703 at Fri May 23 10:59:09 2008, MaxMem= 62914560 cpu: 46.7 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.03164867D+00 1.51711624D-06-5.27560470D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004841570 0.000000010 -0.000903075 2 6 0.000587846 0.000000010 -0.001529507 3 6 0.000012474 0.000000000 0.000459769 4 6 -0.000637025 0.000000010 -0.001574767 5 6 0.004773271 0.000000011 -0.000516035 6 7 0.000159210 -0.000000145 -0.021796249 7 1 -0.000010836 -0.000000002 -0.000433603 8 1 -0.000171223 -0.000000004 0.001737286 9 1 0.000263488 0.000000001 -0.000656120 10 1 -0.000303665 0.000000000 -0.000623483 11 1 0.000288559 -0.000000003 0.001734697 12 47 0.112010415 -0.000007382 1.947525118 13 47 -0.039445765 0.000007702 0.238211612 14 47 -0.072685179 -0.000000206 -2.161635642 ------------------------------------------------------------------- Cartesian Forces: Max 2.161635642 RMS 0.450982748 Leave Link 716 at Fri May 23 10:59:09 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 1.115209123 RMS 0.241559128 Search for a local minimum. Step number 2 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.43D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41421. Iteration 1 RMS(Cart)= 0.03334888 RMS(Int)= 0.00369670 Iteration 2 RMS(Cart)= 0.00253397 RMS(Int)= 0.00004478 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00004478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65548 -0.00216 -0.00264 0.00000 -0.00264 2.65284 R2 2.56894 0.00268 0.00310 0.00000 0.00310 2.57204 R3 2.05203 -0.00076 -0.00094 0.00000 -0.00094 2.05109 R4 2.66086 0.00014 0.00026 0.00000 0.00026 2.66112 R5 2.05129 -0.00056 -0.00075 0.00000 -0.00075 2.05054 R6 2.66084 0.00013 0.00025 0.00000 0.00025 2.66109 R7 2.05325 -0.00043 -0.00058 0.00000 -0.00058 2.05267 R8 2.65543 -0.00226 -0.00270 0.00000 -0.00270 2.65274 R9 2.05129 -0.00055 -0.00075 0.00000 -0.00075 2.05054 R10 2.56908 0.00301 0.00330 0.00000 0.00330 2.57238 R11 2.05202 -0.00075 -0.00096 0.00000 -0.00096 2.05107 R12 4.53565 -1.00388 -0.22193 0.00000 -0.22184 4.31381 R13 7.55868 -0.06742 -0.00031 0.00000 -0.00037 7.55831 R14 10.53562 1.04763 0.20100 0.00000 0.20097 10.73659 R15 3.02475 0.94641 0.22266 0.00000 0.22275 3.24751 R16 2.97694 1.11521 0.20132 0.00000 0.20135 3.17829 A1 2.13471 -0.00176 -0.00228 0.00000 -0.00228 2.13244 A2 2.11715 -0.00073 -0.00101 0.00000 -0.00101 2.11613 A3 2.03132 0.00250 0.00329 0.00000 0.00329 2.03461 A4 2.07347 0.00079 0.00086 0.00000 0.00086 2.07433 A5 2.09265 -0.00084 -0.00104 0.00000 -0.00104 2.09162 A6 2.11706 0.00006 0.00018 0.00000 0.00018 2.11724 A7 2.07584 0.00058 0.00078 0.00000 0.00078 2.07662 A8 2.10367 -0.00029 -0.00039 0.00000 -0.00039 2.10328 A9 2.10367 -0.00029 -0.00039 0.00000 -0.00039 2.10328 A10 2.07346 0.00074 0.00083 0.00000 0.00083 2.07429 A11 2.11706 0.00007 0.00018 0.00000 0.00018 2.11724 A12 2.09267 -0.00080 -0.00101 0.00000 -0.00101 2.09166 A13 2.13472 -0.00174 -0.00226 0.00000 -0.00226 2.13246 A14 2.11717 -0.00076 -0.00099 0.00000 -0.00099 2.11618 A15 2.03129 0.00250 0.00325 0.00000 0.00325 2.03454 A16 2.07416 0.00140 0.00207 0.00000 0.00207 2.07623 A17 2.12041 0.03948 0.00359 0.00000 0.00366 2.12407 A18 2.10299 -0.01565 -0.00319 0.00000 -0.00338 2.09960 A19 2.10247 -0.02656 -0.00393 0.00000 -0.00381 2.09866 A20 2.08862 -0.04088 -0.00566 0.00000 -0.00573 2.08288 A21 2.10604 0.01425 0.00112 0.00000 0.00131 2.10735 A22 2.10656 0.02515 0.00186 0.00000 0.00173 2.10829 A23 0.01794 0.06603 0.00752 0.00000 0.00747 0.02541 A24 3.16588 0.03065 0.00513 0.00000 0.00504 3.17092 A25 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 1.115209 0.000450 NO RMS Force 0.241559 0.000300 NO Maximum Displacement 0.220992 0.001800 NO RMS Displacement 0.035311 0.001200 NO Predicted change in Energy=-6.207635D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 10:59:11 2008, MaxMem= 62914560 cpu: 1.4 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002247 0.000000 -0.002721 2 6 0 -0.001350 0.000000 1.401101 3 6 0 1.232504 0.000000 2.079807 4 6 0 2.424046 0.000000 1.329326 5 6 0 2.341857 0.000000 -0.072033 6 7 0 1.149270 0.000000 -0.728325 7 1 0 1.264639 0.000000 3.165558 8 1 0 -0.930562 0.000000 -0.565128 9 1 0 -0.942232 0.000000 1.941639 10 1 0 3.395249 0.000000 1.813274 11 1 0 3.235220 0.000000 -0.688434 12 47 0 1.128708 -0.000007 -3.011004 13 47 0 1.015411 0.000001 -4.725771 14 47 0 0.953779 0.000001 -6.406520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403822 0.000000 3 C 2.421060 1.408204 0.000000 4 C 2.767896 2.426458 1.408188 0.000000 5 C 2.345128 2.767805 2.420967 1.403767 0.000000 6 N 1.361063 2.420409 2.809365 2.420533 1.361243 7 H 3.412183 2.171644 1.086227 2.171629 3.412095 8 H 1.085390 2.174739 3.416802 3.852578 3.309361 9 H 2.159654 1.085099 2.179121 3.421514 3.852287 10 H 3.852378 3.421516 2.179107 1.085099 2.159634 11 H 3.309289 3.852472 3.416728 2.174709 1.085379 12 Ag 3.213849 4.554525 5.091869 4.529499 3.179509 13 Ag 4.831442 6.210665 6.809040 6.216788 4.839084 14 Ag 6.474769 7.865826 8.490903 7.874326 6.484789 6 7 8 9 10 6 N 0.000000 7 H 3.895591 0.000000 8 H 2.086225 4.328617 0.000000 9 H 3.391620 2.523541 2.506794 0.000000 10 H 3.391776 2.523523 4.936541 4.339380 0.000000 11 H 2.086332 4.328562 4.167607 4.936435 2.506821 12 Ag 2.282772 6.178057 3.197328 5.368190 5.330184 13 Ag 3.999687 7.895264 4.593230 6.948865 6.958645 14 Ag 5.681560 9.577125 6.137802 8.560761 8.574718 11 12 13 14 11 H 0.000000 12 Ag 3.135557 0.000000 13 Ag 4.607346 1.718506 0.000000 14 Ag 6.156418 3.400020 1.681879 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag3N(1+) Framework group C1[X(C5H5Ag3N)] Deg. of freedom 36 Full point group C1 Rotational constants (GHZ): 5.8198861 0.1989719 0.1923942 Leave Link 202 at Fri May 23 10:59:13 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 743.0876257203 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 10:59:14 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 2020 LenP2D= 9581. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 898 NPtTot= 145480 NUsed= 149550 NTot= 149566 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 10:59:20 2008, MaxMem= 62914560 cpu: 5.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 10:59:21 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+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. Harris En= 4445.57964303522 Leave Link 401 at Fri May 23 10:59:40 2008, MaxMem= 62914560 cpu: 18.7 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 149550 LGW= 149549. Keep R1 integrals in memory in canonical form, NReq= 44954792. 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. Iteration 1 EE= -684.298569911002 Grad=3.086D-01 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.842985699110D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-6.843111685804D+02 DE=-1.26D-02 ILin= 3 X=4.243D-01 Y=-6.843151148010D+02 DE=-1.65D-02 ILin= 4 X=6.000D-01 Y=-6.843194202180D+02 DE=-2.09D-02 ILin= 5 X=8.485D-01 Y=-6.843229526623D+02 DE=-2.44D-02 ILin= 6 X=1.200D+00 Y=-6.843228198286D+02 DE=-2.42D-02 An expanding polynomial of degree 6 produced 1.0166 Iteration 2 EE= -684.323640005208 Delta-E= -0.025070094206 Grad=2.929D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.843236400052D+02 DE= 0.00D+00 ILin= 2 X=1.017D+00 Y=-6.843228719197D+02 DE= 7.68D-04 ILin= 3 X=7.188D-01 Y=-6.843237754198D+02 DE=-1.35D-04 A contracting polynomial of degree 3 produced 0.3891 Iteration 3 EE= -684.324121502703 Delta-E= -0.000481497495 Grad=1.011D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.843241215027D+02 DE= 0.00D+00 ILin= 2 X=3.891D-01 Y=-6.843241921928D+02 DE=-7.07D-05 ILin= 3 X=5.503D-01 Y=-6.843241956586D+02 DE=-7.42D-05 ILin= 4 X=7.782D-01 Y=-6.843241747489D+02 DE=-5.32D-05 An expanding polynomial of degree 4 produced 0.5067 Iteration 4 EE= -684.324196212967 Delta-E= -0.000074710264 Grad=5.405D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=1.57D-04 Max=4.96D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.10D-04 Max=6.90D-03 LinEq1: Iter= 2 NonCon= 1 RMS=4.64D-05 Max=1.68D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.80D-05 Max=5.57D-04 LinEq1: Iter= 4 NonCon= 1 RMS=8.53D-06 Max=1.25D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.54D-06 Max=7.51D-05 LinEq1: Iter= 6 NonCon= 1 RMS=3.38D-06 Max=6.81D-05 LinEq1: Iter= 7 NonCon= 1 RMS=9.91D-07 Max=1.45D-05 LinEq1: Iter= 8 NonCon= 1 RMS=5.00D-07 Max=1.11D-05 LinEq1: Iter= 9 NonCon= 1 RMS=1.98D-07 Max=4.67D-06 LinEq1: Iter= 10 NonCon= 1 RMS=1.81D-07 Max=3.48D-06 LinEq1: Iter= 11 NonCon= 1 RMS=4.53D-08 Max=1.84D-06 LinEq1: Iter= 12 NonCon= 1 RMS=1.92D-08 Max=6.92D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.18D-08 Max=3.41D-07 LinEq1: Iter= 14 NonCon= 1 RMS=4.97D-09 Max=1.08D-07 LinEq1: Iter= 15 NonCon= 0 RMS=2.13D-09 Max=3.69D-08 Linear equations converged to 8.910D-09 8.910D-08 after 15 iterations. Angle between quadratic step and gradient= 59.56 degrees. ILin= 1 X=0.000D+00 Y=-6.843241962130D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.843242348099D+02 DE=-3.86D-05 ILin= 3 X=1.414D+00 Y=-6.843242282277D+02 DE=-3.20D-05 An expanding polynomial of degree 3 produced 1.0009 Iteration 5 EE= -684.324234809965 Delta-E= -0.000038596998 Grad=4.736D-05 QCNR: CnvC1=4.74D-10 CnvC2=4.74D-09 LinEq1: Iter= 0 NonCon= 1 RMS=8.27D-07 Max=1.52D-05 LinEq1: Iter= 1 NonCon= 1 RMS=5.89D-07 Max=1.93D-05 LinEq1: Iter= 2 NonCon= 1 RMS=3.78D-07 Max=1.19D-05 LinEq1: Iter= 3 NonCon= 1 RMS=1.91D-07 Max=5.40D-06 LinEq1: Iter= 4 NonCon= 1 RMS=1.15D-07 Max=2.32D-06 LinEq1: Iter= 5 NonCon= 1 RMS=6.54D-08 Max=2.19D-06 LinEq1: Iter= 6 NonCon= 1 RMS=3.00D-08 Max=8.32D-07 LinEq1: Iter= 7 NonCon= 1 RMS=1.49D-08 Max=2.89D-07 LinEq1: Iter= 8 NonCon= 1 RMS=6.35D-09 Max=1.63D-07 LinEq1: Iter= 9 NonCon= 1 RMS=4.99D-09 Max=1.19D-07 LinEq1: Iter= 10 NonCon= 1 RMS=2.13D-09 Max=3.92D-08 LinEq1: Iter= 11 NonCon= 1 RMS=9.10D-10 Max=2.04D-08 LinEq1: Iter= 12 NonCon= 1 RMS=7.31D-10 Max=1.67D-08 LinEq1: Iter= 13 NonCon= 0 RMS=2.23D-10 Max=3.85D-09 Linear equations converged to 4.736D-10 4.736D-09 after 13 iterations. Angle between quadratic step and gradient= 49.55 degrees. ILin= 1 X=0.000D+00 Y=-6.843242348100D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.843242348113D+02 DE=-1.37D-09 Iteration 6 EE= -684.324234811337 Delta-E= -0.000000001372 Grad=6.106D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -684.324234811 a.u. after 6 cycles Convg = 0.6106D-06 46 Fock formations. S**2 = 0.0000 -V/T = 2.6570 Leave Link 508 at Fri May 23 11:07:33 2008, MaxMem= 62914560 cpu: 470.6 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2020 LenP2D= 9581. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 11:07:41 2008, MaxMem= 62914560 cpu: 7.6 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 11:07:42 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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. Leave Link 703 at Fri May 23 11:08:29 2008, MaxMem= 62914560 cpu: 46.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.03450826D+00 7.02243864D-07-5.19562996D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002973595 0.000000018 -0.000954957 2 6 0.000844106 0.000000012 -0.000960389 3 6 -0.000010159 -0.000000001 0.000303877 4 6 -0.000802651 0.000000013 -0.001041176 5 6 0.002846977 0.000000018 -0.000117070 6 7 0.000653068 -0.000000165 -0.018175245 7 1 -0.000003706 -0.000000004 -0.000226032 8 1 -0.000293095 -0.000000005 0.001308211 9 1 0.000076764 0.000000000 -0.000429476 10 1 -0.000099463 0.000000000 -0.000398913 11 1 0.000443853 -0.000000004 0.001350840 12 47 0.076357974 -0.000005114 1.183708437 13 47 -0.027450097 0.000005607 0.204154773 14 47 -0.049589976 -0.000000376 -1.368522880 ------------------------------------------------------------------- Cartesian Forces: Max 1.368522880 RMS 0.281369916 Leave Link 716 at Fri May 23 11:08:30 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.713650406 RMS 0.150471253 Search for a local minimum. Step number 3 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.03332485 RMS(Int)= 0.00369717 Iteration 2 RMS(Cart)= 0.00253437 RMS(Int)= 0.00004946 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00004946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65284 -0.00133 -0.00264 0.00000 -0.00264 2.65020 R2 2.57204 0.00167 0.00310 0.00000 0.00310 2.57513 R3 2.05109 -0.00043 -0.00094 0.00000 -0.00094 2.05015 R4 2.66112 -0.00018 0.00026 0.00000 0.00026 2.66138 R5 2.05054 -0.00028 -0.00075 0.00000 -0.00075 2.04979 R6 2.66109 -0.00018 0.00025 0.00000 0.00025 2.66134 R7 2.05267 -0.00023 -0.00058 0.00000 -0.00058 2.05210 R8 2.65274 -0.00146 -0.00270 0.00000 -0.00270 2.65004 R9 2.05054 -0.00027 -0.00075 0.00000 -0.00075 2.04979 R10 2.57238 0.00220 0.00330 0.00000 0.00329 2.57567 R11 2.05107 -0.00040 -0.00096 0.00000 -0.00096 2.05011 R12 4.31381 -0.61687 -0.22184 0.00000 -0.22176 4.09206 R13 7.55831 -0.05773 -0.00037 0.00000 -0.00043 7.55788 R14 10.73659 0.65575 0.20097 0.00000 0.20094 10.93754 R15 3.24751 0.56881 0.22275 0.00000 0.22283 3.47034 R16 3.17829 0.71365 0.20135 0.00000 0.20137 3.37967 A1 2.13244 -0.00112 -0.00228 0.00000 -0.00228 2.13016 A2 2.11613 -0.00074 -0.00101 0.00000 -0.00101 2.11512 A3 2.03461 0.00186 0.00329 0.00000 0.00329 2.03791 A4 2.07433 0.00072 0.00086 0.00000 0.00086 2.07519 A5 2.09162 -0.00070 -0.00104 0.00000 -0.00104 2.09058 A6 2.11724 -0.00002 0.00018 0.00000 0.00018 2.11741 A7 2.07662 0.00020 0.00078 0.00000 0.00078 2.07741 A8 2.10328 -0.00010 -0.00039 0.00000 -0.00039 2.10289 A9 2.10328 -0.00010 -0.00039 0.00000 -0.00039 2.10289 A10 2.07429 0.00065 0.00083 0.00000 0.00083 2.07512 A11 2.11724 -0.00001 0.00018 0.00000 0.00018 2.11741 A12 2.09166 -0.00065 -0.00101 0.00000 -0.00101 2.09065 A13 2.13246 -0.00111 -0.00226 0.00000 -0.00227 2.13019 A14 2.11618 -0.00084 -0.00099 0.00000 -0.00099 2.11520 A15 2.03454 0.00196 0.00325 0.00000 0.00325 2.03780 A16 2.07623 0.00066 0.00207 0.00000 0.00207 2.07830 A17 2.12407 0.03057 0.00366 0.00000 0.00374 2.12781 A18 2.09960 -0.01275 -0.00338 0.00000 -0.00360 2.09600 A19 2.09866 -0.01986 -0.00381 0.00000 -0.00367 2.09499 A20 2.08288 -0.03123 -0.00573 0.00000 -0.00581 2.07707 A21 2.10735 0.01210 0.00131 0.00000 0.00153 2.10888 A22 2.10829 0.01920 0.00173 0.00000 0.00160 2.10989 A23 0.02541 0.05043 0.00747 0.00000 0.00741 0.03282 A24 3.17092 0.02372 0.00504 0.00000 0.00494 3.17585 A25 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.713650 0.000450 NO RMS Force 0.150471 0.000300 NO Maximum Displacement 0.221055 0.001800 NO RMS Displacement 0.035289 0.001200 NO Predicted change in Energy=-3.751091D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 11:08:32 2008, MaxMem= 62914560 cpu: 1.4 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003422 0.000000 -0.004390 2 6 0 -0.002069 0.000000 1.398035 3 6 0 1.231546 0.000000 2.077466 4 6 0 2.424187 0.000000 1.328485 5 6 0 2.345088 0.000000 -0.071623 6 7 0 1.150896 0.000000 -0.728615 7 1 0 1.262670 0.000000 3.162942 8 1 0 -0.932064 0.000000 -0.565295 9 1 0 -0.942991 0.000000 1.937708 10 1 0 3.394484 0.000000 1.813361 11 1 0 3.239961 0.000000 -0.684936 12 47 0 1.143722 -0.000007 -2.894026 13 47 0 1.010451 0.000002 -4.725608 14 47 0 0.941833 0.000001 -6.512733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402426 0.000000 3 C 2.420593 1.408344 0.000000 4 C 2.769448 2.427252 1.408320 0.000000 5 C 2.349473 2.769303 2.420446 1.402340 0.000000 6 N 1.362700 2.419084 2.807240 2.419282 1.362987 7 H 3.411009 2.171281 1.085922 2.171256 3.410870 8 H 1.084891 2.172454 3.415464 3.853676 3.314126 9 H 2.157437 1.084703 2.179024 3.421847 3.853424 10 H 3.853567 3.421851 2.179002 1.084703 2.157405 11 H 3.314013 3.853509 3.415347 2.172406 1.084873 12 Ag 3.109009 4.442368 4.972268 4.412390 3.067448 13 Ag 4.828855 6.206787 6.806666 6.216968 4.841574 14 Ag 6.576628 7.966882 8.595083 7.980105 6.592194 6 7 8 9 10 6 N 0.000000 7 H 3.893162 0.000000 8 H 2.089352 4.326269 0.000000 9 H 3.390228 2.523121 2.503027 0.000000 10 H 3.390476 2.523093 4.937308 4.339257 0.000000 11 H 2.089522 4.326181 4.173740 4.937140 2.503071 12 Ag 2.165423 6.058136 3.119596 5.263082 5.217798 13 Ag 3.999460 7.892581 4.591467 6.943754 6.960009 14 Ag 5.787895 9.680993 6.235664 8.658090 8.679824 11 12 13 14 11 H 0.000000 12 Ag 3.045373 0.000000 13 Ag 4.614949 1.836424 0.000000 14 Ag 6.264553 3.624334 1.788442 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag3N(1+) Framework group C1[X(C5H5Ag3N)] Deg. of freedom 36 Full point group C1 Rotational constants (GHZ): 5.7986922 0.1928472 0.1866401 Leave Link 202 at Fri May 23 11:08:34 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 729.0502949542 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 11:08:34 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 2018 LenP2D= 9602. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 898 NPtTot= 145626 NUsed= 149696 NTot= 149712 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 11:08:42 2008, MaxMem= 62914560 cpu: 6.5 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 11:08:43 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+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. Harris En= 4467.69459415727 Leave Link 401 at Fri May 23 11:09:06 2008, MaxMem= 62914560 cpu: 18.7 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 149696 LGW= 149695. Keep R1 integrals in memory in canonical form, NReq= 44954938. 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. Iteration 1 EE= -684.739074214967 Grad=2.198D-01 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.847390742150D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-6.847461526939D+02 DE=-7.08D-03 ILin= 3 X=4.243D-01 Y=-6.847483299173D+02 DE=-9.26D-03 ILin= 4 X=6.000D-01 Y=-6.847506519413D+02 DE=-1.16D-02 ILin= 5 X=8.485D-01 Y=-6.847524176768D+02 DE=-1.33D-02 ILin= 6 X=1.200D+00 Y=-6.847518674737D+02 DE=-1.28D-02 An expanding polynomial of degree 6 produced 0.9703 Iteration 2 EE= -684.752631935625 Delta-E= -0.013557720658 Grad=3.309D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.847526319356D+02 DE= 0.00D+00 ILin= 2 X=9.703D-01 Y=-6.847512481980D+02 DE= 1.38D-03 ILin= 3 X=6.861D-01 Y=-6.847526608809D+02 DE=-2.89D-05 A contracting polynomial of degree 3 produced 0.3471 Iteration 3 EE= -684.753256103739 Delta-E= -0.000624168115 Grad=9.854D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=2.10D-04 Max=6.99D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.49D-04 Max=6.82D-03 LinEq1: Iter= 2 NonCon= 1 RMS=1.34D-04 Max=4.68D-03 LinEq1: Iter= 3 NonCon= 1 RMS=7.05D-05 Max=2.02D-03 LinEq1: Iter= 4 NonCon= 1 RMS=3.30D-05 Max=8.51D-04 LinEq1: Iter= 5 NonCon= 1 RMS=8.77D-06 Max=1.84D-04 LinEq1: Iter= 6 NonCon= 1 RMS=6.51D-06 Max=1.34D-04 LinEq1: Iter= 7 NonCon= 1 RMS=2.33D-06 Max=4.19D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.40D-06 Max=2.77D-05 LinEq1: Iter= 9 NonCon= 1 RMS=5.09D-07 Max=8.24D-06 LinEq1: Iter= 10 NonCon= 1 RMS=2.18D-07 Max=4.09D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.24D-07 Max=2.92D-06 LinEq1: Iter= 12 NonCon= 1 RMS=4.71D-08 Max=1.03D-06 LinEq1: Iter= 13 NonCon= 1 RMS=3.00D-08 Max=6.67D-07 LinEq1: Iter= 14 NonCon= 1 RMS=1.97D-08 Max=5.40D-07 LinEq1: Iter= 15 NonCon= 1 RMS=1.00D-08 Max=2.99D-07 LinEq1: Iter= 16 NonCon= 1 RMS=6.51D-09 Max=1.41D-07 LinEq1: Iter= 17 NonCon= 0 RMS=1.72D-09 Max=3.02D-08 Linear equations converged to 8.910D-09 8.910D-08 after 17 iterations. Angle between quadratic step and gradient= 57.11 degrees. ILin= 1 X=0.000D+00 Y=-6.847532561037D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.847533568169D+02 DE=-1.01D-04 ILin= 3 X=1.414D+00 Y=-6.847533397200D+02 DE=-8.36D-05 An expanding polynomial of degree 3 produced 1.0016 Iteration 4 EE= -684.753356817083 Delta-E= -0.000100713344 Grad=7.753D-05 QCNR: CnvC1=7.75D-10 CnvC2=7.75D-09 LinEq1: Iter= 0 NonCon= 1 RMS=1.30D-06 Max=2.75D-05 LinEq1: Iter= 1 NonCon= 1 RMS=9.49D-07 Max=3.49D-05 LinEq1: Iter= 2 NonCon= 1 RMS=8.59D-07 Max=2.12D-05 LinEq1: Iter= 3 NonCon= 1 RMS=4.33D-07 Max=1.05D-05 LinEq1: Iter= 4 NonCon= 1 RMS=2.70D-07 Max=9.88D-06 LinEq1: Iter= 5 NonCon= 1 RMS=1.71D-07 Max=5.07D-06 LinEq1: Iter= 6 NonCon= 1 RMS=7.21D-08 Max=1.73D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.61D-08 Max=6.03D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.14D-08 Max=2.57D-07 LinEq1: Iter= 9 NonCon= 1 RMS=7.13D-09 Max=1.45D-07 LinEq1: Iter= 10 NonCon= 1 RMS=4.26D-09 Max=9.11D-08 LinEq1: Iter= 11 NonCon= 1 RMS=1.58D-09 Max=2.70D-08 LinEq1: Iter= 12 NonCon= 1 RMS=1.02D-09 Max=1.71D-08 LinEq1: Iter= 13 NonCon= 1 RMS=3.68D-10 Max=8.04D-09 LinEq1: Iter= 14 NonCon= 0 RMS=1.69D-10 Max=4.65D-09 Linear equations converged to 7.753D-10 7.753D-09 after 14 iterations. Angle between quadratic step and gradient= 45.83 degrees. ILin= 1 X=0.000D+00 Y=-6.847533568171D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.847533568204D+02 DE=-3.32D-09 Iteration 5 EE= -684.753356820400 Delta-E= -0.000000003317 Grad=8.678D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -684.753356820 a.u. after 5 cycles Convg = 0.8678D-06 45 Fock formations. S**2 = 0.0000 -V/T = 2.6635 Leave Link 508 at Fri May 23 11:16:54 2008, MaxMem= 62914560 cpu: 465.7 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2018 LenP2D= 9602. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 11:17:03 2008, MaxMem= 62914560 cpu: 8.6 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 11:17:04 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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. Leave Link 703 at Fri May 23 11:17:51 2008, MaxMem= 62914560 cpu: 46.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.03761304D+00 2.24871415D-07-5.07954660D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001243575 0.000000028 -0.000477744 2 6 0.001057438 0.000000011 -0.000479913 3 6 -0.000034879 0.000000002 0.000159173 4 6 -0.000927210 0.000000014 -0.000604372 5 6 0.001154340 0.000000027 0.000890162 6 7 0.001037900 -0.000000156 -0.007611693 7 1 0.000002654 -0.000000005 -0.000018171 8 1 -0.000413517 -0.000000006 0.000827824 9 1 -0.000105161 0.000000000 -0.000194157 10 1 0.000099093 -0.000000001 -0.000165511 11 1 0.000600978 -0.000000004 0.000937079 12 47 0.050262521 -0.000003456 0.712517501 13 47 -0.018994533 0.000004019 0.160165594 14 47 -0.032496049 -0.000000473 -0.865945773 ------------------------------------------------------------------- Cartesian Forces: Max 0.865945773 RMS 0.175065096 Leave Link 716 at Fri May 23 11:17:52 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.454957673 RMS 0.093394116 Search for a local minimum. Step number 4 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.03330425 RMS(Int)= 0.00369750 Iteration 2 RMS(Cart)= 0.00253491 RMS(Int)= 0.00004689 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00004689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65020 -0.00057 -0.00264 0.00000 -0.00264 2.64756 R2 2.57513 0.00100 0.00310 0.00000 0.00309 2.57822 R3 2.05015 -0.00007 -0.00094 0.00000 -0.00094 2.04920 R4 2.66138 -0.00048 0.00026 0.00000 0.00027 2.66165 R5 2.04979 -0.00001 -0.00075 0.00000 -0.00075 2.04904 R6 2.66134 -0.00047 0.00025 0.00000 0.00025 2.66159 R7 2.05210 -0.00002 -0.00058 0.00000 -0.00058 2.05152 R8 2.65004 -0.00075 -0.00270 0.00000 -0.00270 2.64734 R9 2.04979 0.00001 -0.00075 0.00000 -0.00075 2.04904 R10 2.57567 0.00184 0.00329 0.00000 0.00329 2.57897 R11 2.05011 -0.00003 -0.00096 0.00000 -0.00096 2.04916 R12 4.09206 -0.37457 -0.22176 0.00000 -0.22170 3.87036 R13 7.55788 -0.04328 -0.00043 0.00000 -0.00047 7.55742 R14 10.93754 0.41159 0.20094 0.00000 0.20093 11.13847 R15 3.47034 0.33930 0.22283 0.00000 0.22289 3.69323 R16 3.37967 0.45496 0.20137 0.00000 0.20139 3.58106 A1 2.13016 -0.00040 -0.00228 0.00000 -0.00228 2.12788 A2 2.11512 -0.00075 -0.00101 0.00000 -0.00101 2.11411 A3 2.03791 0.00115 0.00329 0.00000 0.00329 2.04120 A4 2.07519 0.00069 0.00086 0.00000 0.00086 2.07605 A5 2.09058 -0.00057 -0.00104 0.00000 -0.00104 2.08954 A6 2.11741 -0.00012 0.00018 0.00000 0.00018 2.11759 A7 2.07741 -0.00014 0.00078 0.00000 0.00079 2.07819 A8 2.10289 0.00008 -0.00039 0.00000 -0.00039 2.10250 A9 2.10289 0.00007 -0.00039 0.00000 -0.00039 2.10249 A10 2.07512 0.00059 0.00083 0.00000 0.00083 2.07595 A11 2.11741 -0.00010 0.00018 0.00000 0.00018 2.11759 A12 2.09065 -0.00049 -0.00101 0.00000 -0.00101 2.08964 A13 2.13019 -0.00041 -0.00227 0.00000 -0.00227 2.12793 A14 2.11520 -0.00094 -0.00099 0.00000 -0.00099 2.11421 A15 2.03780 0.00134 0.00325 0.00000 0.00325 2.04105 A16 2.07830 -0.00032 0.00207 0.00000 0.00207 2.08037 A17 2.12781 0.02175 0.00374 0.00000 0.00382 2.13163 A18 2.09600 -0.00959 -0.00360 0.00000 -0.00381 2.09219 A19 2.09499 -0.01320 -0.00367 0.00000 -0.00353 2.09146 A20 2.07707 -0.02142 -0.00581 0.00000 -0.00589 2.07118 A21 2.10888 0.00991 0.00153 0.00000 0.00174 2.11063 A22 2.10989 0.01353 0.00160 0.00000 0.00146 2.11135 A23 0.03282 0.03495 0.00741 0.00000 0.00735 0.04017 A24 3.17585 0.01847 0.00494 0.00000 0.00483 3.18068 A25 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.454958 0.000450 NO RMS Force 0.093394 0.000300 NO Maximum Displacement 0.221133 0.001800 NO RMS Displacement 0.035270 0.001200 NO Predicted change in Energy=-2.305425D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 11:17:54 2008, MaxMem= 62914560 cpu: 1.4 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004494 0.000000 -0.006111 2 6 0 -0.002730 0.000000 1.394919 3 6 0 1.230625 0.000000 2.075114 4 6 0 2.424387 0.000000 1.327674 5 6 0 2.348423 0.000000 -0.071177 6 7 0 1.152648 0.000000 -0.728910 7 1 0 1.260701 0.000001 3.160315 8 1 0 -0.933440 0.000000 -0.565543 9 1 0 -0.943709 0.000000 1.933696 10 1 0 3.393761 0.000000 1.813511 11 1 0 3.244817 0.000000 -0.681367 12 47 0 1.157752 -0.000008 -2.777008 13 47 0 1.004907 0.000002 -4.725393 14 47 0 0.930643 0.000001 -6.618950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401030 0.000000 3 C 2.420127 1.408484 0.000000 4 C 2.771001 2.428048 1.408451 0.000000 5 C 2.353816 2.770804 2.419925 1.400913 0.000000 6 N 1.364338 2.417756 2.805108 2.418028 1.364730 7 H 3.409834 2.170917 1.085617 2.170884 3.409645 8 H 1.084392 2.170169 3.414125 3.854774 3.318889 9 H 2.155220 1.084307 2.178927 3.422183 3.854562 10 H 3.854758 3.422187 2.178897 1.084307 2.155176 11 H 3.318733 3.854545 3.413965 2.170104 1.084368 12 Ag 3.004777 4.330322 4.852669 4.295670 2.956216 13 Ag 4.826025 6.202704 6.804251 6.217278 4.844250 14 Ag 6.678632 8.068040 8.699237 8.085796 6.699509 6 7 8 9 10 6 N 0.000000 7 H 3.890725 0.000000 8 H 2.092476 4.323919 0.000000 9 H 3.388832 2.522700 2.499261 0.000000 10 H 3.389172 2.522662 4.938073 4.339134 0.000000 11 H 2.092708 4.323798 4.179862 4.937844 2.499320 12 Ag 2.048104 5.938215 3.043626 5.158185 5.106134 13 Ag 3.999213 7.889855 4.589285 6.938340 6.961601 14 Ag 5.894222 9.784833 6.333920 8.755624 8.784836 11 12 13 14 11 H 0.000000 12 Ag 2.957626 0.000000 13 Ag 4.622914 1.954371 0.000000 14 Ag 6.372620 3.848649 1.895013 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag3N(1+) Framework group C1[X(C5H5Ag3N)] Deg. of freedom 36 Full point group C1 Rotational constants (GHZ): 5.7769648 0.1867174 0.1808715 Leave Link 202 at Fri May 23 11:17:56 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 717.4031652621 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 11:17:57 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 2016 LenP2D= 9614. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 900 NPtTot= 145626 NUsed= 149705 NTot= 149721 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 11:18:02 2008, MaxMem= 62914560 cpu: 5.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 11:18:03 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+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. Harris En= 4486.89540141862 Leave Link 401 at Fri May 23 11:18:23 2008, MaxMem= 62914560 cpu: 18.7 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 149705 LGW= 149704. Keep R1 integrals in memory in canonical form, NReq= 44954947. 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. Iteration 1 EE= -685.007245607782 Grad=1.742D-01 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.850072456078D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-6.850114555437D+02 DE=-4.21D-03 ILin= 3 X=4.243D-01 Y=-6.850127053430D+02 DE=-5.46D-03 ILin= 4 X=6.000D-01 Y=-6.850139778278D+02 DE=-6.73D-03 ILin= 5 X=8.485D-01 Y=-6.850147856705D+02 DE=-7.54D-03 ILin= 6 X=1.200D+00 Y=-6.850139400330D+02 DE=-6.69D-03 An expanding polynomial of degree 6 produced 0.8968 Iteration 2 EE= -685.014807630405 Delta-E= -0.007562022623 Grad=3.846D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.850148076304D+02 DE= 0.00D+00 ILin= 2 X=8.968D-01 Y=-6.850135025226D+02 DE= 1.31D-03 ILin= 3 X=6.341D-01 Y=-6.850149365784D+02 DE=-1.29D-04 A contracting polynomial of degree 3 produced 0.3332 Iteration 3 EE= -685.015509034710 Delta-E= -0.000701404305 Grad=1.435D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.850155090347D+02 DE= 0.00D+00 ILin= 2 X=3.332D-01 Y=-6.850155752047D+02 DE=-6.62D-05 ILin= 3 X=4.712D-01 Y=-6.850155887587D+02 DE=-7.97D-05 ILin= 4 X=6.663D-01 Y=-6.850155940843D+02 DE=-8.50D-05 ILin= 5 X=9.423D-01 Y=-6.850155739525D+02 DE=-6.49D-05 An expanding polynomial of degree 5 produced 0.6329 Iteration 4 EE= -685.015594322658 Delta-E= -0.000085287948 Grad=7.021D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=1.44D-04 Max=5.05D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.64D-04 Max=5.56D-03 LinEq1: Iter= 2 NonCon= 1 RMS=4.65D-05 Max=9.52D-04 LinEq1: Iter= 3 NonCon= 1 RMS=2.79D-05 Max=8.37D-04 LinEq1: Iter= 4 NonCon= 1 RMS=6.19D-06 Max=1.19D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.29D-06 Max=1.34D-04 LinEq1: Iter= 6 NonCon= 1 RMS=2.63D-06 Max=7.04D-05 LinEq1: Iter= 7 NonCon= 1 RMS=8.96D-07 Max=1.21D-05 LinEq1: Iter= 8 NonCon= 1 RMS=4.39D-07 Max=7.98D-06 LinEq1: Iter= 9 NonCon= 1 RMS=3.04D-07 Max=6.21D-06 LinEq1: Iter= 10 NonCon= 1 RMS=9.78D-08 Max=1.82D-06 LinEq1: Iter= 11 NonCon= 1 RMS=5.69D-08 Max=1.83D-06 LinEq1: Iter= 12 NonCon= 1 RMS=1.81D-08 Max=4.09D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.26D-08 Max=2.85D-07 LinEq1: Iter= 14 NonCon= 1 RMS=5.30D-09 Max=1.49D-07 LinEq1: Iter= 15 NonCon= 0 RMS=2.27D-09 Max=7.62D-08 Linear equations converged to 8.910D-09 8.910D-08 after 15 iterations. Angle between quadratic step and gradient= 60.84 degrees. ILin= 1 X=0.000D+00 Y=-6.850155943227D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.850156258175D+02 DE=-3.15D-05 ILin= 3 X=1.414D+00 Y=-6.850156203936D+02 DE=-2.61D-05 An expanding polynomial of degree 3 produced 0.9995 Iteration 5 EE= -685.015625817543 Delta-E= -0.000031494884 Grad=1.968D-05 QCNR: CnvC1=1.97D-10 CnvC2=1.97D-09 LinEq1: Iter= 0 NonCon= 1 RMS=3.71D-07 Max=8.88D-06 LinEq1: Iter= 1 NonCon= 1 RMS=3.69D-07 Max=1.46D-05 LinEq1: Iter= 2 NonCon= 1 RMS=2.34D-07 Max=4.50D-06 LinEq1: Iter= 3 NonCon= 1 RMS=9.08D-08 Max=3.45D-06 LinEq1: Iter= 4 NonCon= 1 RMS=6.50D-08 Max=2.03D-06 LinEq1: Iter= 5 NonCon= 1 RMS=3.07D-08 Max=5.71D-07 LinEq1: Iter= 6 NonCon= 1 RMS=1.92D-08 Max=4.07D-07 LinEq1: Iter= 7 NonCon= 1 RMS=7.12D-09 Max=1.40D-07 LinEq1: Iter= 8 NonCon= 1 RMS=3.49D-09 Max=5.54D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.05D-09 Max=2.25D-08 LinEq1: Iter= 10 NonCon= 1 RMS=6.55D-10 Max=1.91D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.11D-10 Max=7.71D-09 LinEq1: Iter= 12 NonCon= 1 RMS=1.30D-10 Max=3.09D-09 LinEq1: Iter= 13 NonCon= 1 RMS=8.74D-11 Max=2.57D-09 LinEq1: Iter= 14 NonCon= 0 RMS=2.37D-11 Max=7.66D-10 Linear equations converged to 1.968D-10 1.968D-09 after 14 iterations. Angle between quadratic step and gradient= 56.18 degrees. ILin= 1 X=0.000D+00 Y=-6.850156258175D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.850156258178D+02 DE=-2.95D-10 Iteration 6 EE= -685.015625817838 Delta-E= -0.000000000295 Grad=2.544D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.015625818 a.u. after 6 cycles Convg = 0.2544D-06 48 Fock formations. S**2 = 0.0000 -V/T = 2.6681 Leave Link 508 at Fri May 23 11:26:33 2008, MaxMem= 62914560 cpu: 488.2 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2016 LenP2D= 9614. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 11:26:41 2008, MaxMem= 62914560 cpu: 7.6 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 11:26:42 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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. Leave Link 703 at Fri May 23 11:27:29 2008, MaxMem= 62914560 cpu: 46.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.04088513D+00-4.32893523D-08-4.94108839D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008843 0.000000032 0.000600323 2 6 0.001251127 0.000000013 0.000006096 3 6 -0.000066879 0.000000004 0.000028240 4 6 -0.001017832 0.000000015 -0.000152149 5 6 0.000049333 0.000000033 0.002655263 6 7 0.001229145 -0.000000101 0.018449223 7 1 0.000007828 -0.000000006 0.000185926 8 1 -0.000451493 -0.000000005 0.000317049 9 1 -0.000284282 0.000000000 0.000044162 10 1 0.000293803 0.000000000 0.000068656 11 1 0.000678904 -0.000000003 0.000522099 12 47 0.031896617 -0.000002329 0.402000081 13 47 -0.013103258 0.000002848 0.121042808 14 47 -0.020474171 -0.000000501 -0.545767776 ------------------------------------------------------------------- Cartesian Forces: Max 0.545767776 RMS 0.106467002 Leave Link 716 at Fri May 23 11:27:30 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.285979316 RMS 0.056489249 Search for a local minimum. Step number 5 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.03328683 RMS(Int)= 0.00369778 Iteration 2 RMS(Cart)= 0.00253592 RMS(Int)= 0.00004495 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00004495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64756 0.00022 -0.00264 0.00000 -0.00264 2.64493 R2 2.57822 0.00096 0.00309 0.00000 0.00309 2.58132 R3 2.04920 0.00022 -0.00094 0.00000 -0.00094 2.04826 R4 2.66165 -0.00073 0.00027 0.00000 0.00027 2.66192 R5 2.04904 0.00027 -0.00075 0.00000 -0.00075 2.04830 R6 2.66159 -0.00071 0.00025 0.00000 0.00025 2.66184 R7 2.05152 0.00019 -0.00058 0.00000 -0.00058 2.05094 R8 2.64734 -0.00003 -0.00270 0.00000 -0.00270 2.64464 R9 2.04904 0.00029 -0.00075 0.00000 -0.00075 2.04830 R10 2.57897 0.00229 0.00329 0.00000 0.00329 2.58226 R11 2.04916 0.00027 -0.00096 0.00000 -0.00096 2.04820 R12 3.87036 -0.21124 -0.22170 0.00000 -0.22167 3.64869 R13 7.55742 -0.02579 -0.00047 0.00000 -0.00049 7.55693 R14 11.13847 0.26017 0.20093 0.00000 0.20092 11.33938 R15 3.69323 0.19164 0.22289 0.00000 0.22292 3.91614 R16 3.58106 0.28598 0.20139 0.00000 0.20140 3.78246 A1 2.12788 0.00038 -0.00228 0.00000 -0.00228 2.12560 A2 2.11411 -0.00071 -0.00101 0.00000 -0.00101 2.11310 A3 2.04120 0.00033 0.00329 0.00000 0.00329 2.04449 A4 2.07605 0.00073 0.00086 0.00000 0.00086 2.07691 A5 2.08954 -0.00047 -0.00104 0.00000 -0.00104 2.08851 A6 2.11759 -0.00026 0.00018 0.00000 0.00018 2.11777 A7 2.07819 -0.00038 0.00079 0.00000 0.00079 2.07898 A8 2.10250 0.00020 -0.00039 0.00000 -0.00039 2.10211 A9 2.10249 0.00019 -0.00039 0.00000 -0.00039 2.10210 A10 2.07595 0.00057 0.00083 0.00000 0.00083 2.07678 A11 2.11759 -0.00021 0.00018 0.00000 0.00018 2.11777 A12 2.08964 -0.00036 -0.00101 0.00000 -0.00101 2.08863 A13 2.12793 0.00034 -0.00227 0.00000 -0.00227 2.12566 A14 2.11421 -0.00100 -0.00099 0.00000 -0.00098 2.11323 A15 2.04105 0.00066 0.00325 0.00000 0.00325 2.04430 A16 2.08037 -0.00164 0.00207 0.00000 0.00207 2.08244 A17 2.13163 0.01512 0.00382 0.00000 0.00389 2.13552 A18 2.09219 -0.00685 -0.00381 0.00000 -0.00402 2.08817 A19 2.09146 -0.00804 -0.00353 0.00000 -0.00340 2.08807 A20 2.07118 -0.01348 -0.00589 0.00000 -0.00596 2.06522 A21 2.11063 0.00849 0.00174 0.00000 0.00195 2.11258 A22 2.11135 0.00968 0.00146 0.00000 0.00133 2.11268 A23 0.04017 0.02316 0.00735 0.00000 0.00729 0.04746 A24 3.18068 0.01503 0.00483 0.00000 0.00472 3.18540 A25 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.285979 0.000450 NO RMS Force 0.056489 0.000300 NO Maximum Displacement 0.221221 0.001800 NO RMS Displacement 0.035255 0.001200 NO Predicted change in Energy=-1.329922D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 11:27:32 2008, MaxMem= 62914560 cpu: 1.4 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005462 0.000000 -0.007878 2 6 0 -0.003327 0.000000 1.391755 3 6 0 1.229746 0.000000 2.072751 4 6 0 2.424653 0.000000 1.326892 5 6 0 2.351861 0.000000 -0.070699 6 7 0 1.154525 -0.000001 -0.729208 7 1 0 1.258743 0.000001 3.157677 8 1 0 -0.934694 -0.000001 -0.565866 9 1 0 -0.944378 0.000000 1.929610 10 1 0 3.393086 0.000000 1.813719 11 1 0 3.249784 -0.000001 -0.677734 12 47 0 1.170744 -0.000009 -2.659943 13 47 0 0.998789 0.000003 -4.725129 14 47 0 0.920222 0.000001 -6.725176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399635 0.000000 3 C 2.419660 1.408626 0.000000 4 C 2.772556 2.428846 1.408584 0.000000 5 C 2.358159 2.772306 2.419405 1.399485 0.000000 6 N 1.365975 2.416425 2.802969 2.416769 1.366473 7 H 3.408658 2.170553 1.085313 2.170511 3.408418 8 H 1.083893 2.167885 3.412785 3.855872 3.323648 9 H 2.153004 1.083912 2.178831 3.422519 3.855700 10 H 3.855949 3.422525 2.178793 1.083911 2.152947 11 H 3.323451 3.855582 3.412583 2.167802 1.083862 12 Ag 2.901191 4.218376 4.733062 4.179370 2.845913 13 Ag 4.822964 6.198428 6.801803 6.217720 4.847115 14 Ag 6.780781 8.169303 8.803371 8.191405 6.806736 6 7 8 9 10 6 N 0.000000 7 H 3.888282 0.000000 8 H 2.095595 4.321567 0.000000 9 H 3.387434 2.522279 2.495495 0.000000 10 H 3.387866 2.522230 4.938837 4.339012 0.000000 11 H 2.095891 4.321414 4.185973 4.938546 2.495571 12 Ag 1.930802 5.818285 2.969517 5.053488 4.995243 13 Ag 3.998954 7.887091 4.586701 6.932637 6.963418 14 Ag 6.000544 9.888649 6.432559 8.853364 8.889757 11 12 13 14 11 H 0.000000 12 Ag 2.872552 0.000000 13 Ag 4.631240 2.072333 0.000000 14 Ag 6.480618 4.072946 2.001590 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag3N(1+) Framework group C1[X(C5H5Ag3N)] Deg. of freedom 36 Full point group C1 Rotational constants (GHZ): 5.7553016 0.1806180 0.1751222 Leave Link 202 at Fri May 23 11:27:34 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 707.8571116027 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 11:27:35 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 2016 LenP2D= 9632. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 900 NPtTot= 145626 NUsed= 149705 NTot= 149721 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 11:27:41 2008, MaxMem= 62914560 cpu: 5.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 11:27:42 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+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. Harris En= 4503.53552362811 Leave Link 401 at Fri May 23 11:28:01 2008, MaxMem= 62914560 cpu: 18.7 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 149705 LGW= 149704. Keep R1 integrals in memory in canonical form, NReq= 44954947. 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. Iteration 1 EE= -685.161377662597 Grad=1.569D-01 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.851613776626D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-6.851644026794D+02 DE=-3.03D-03 ILin= 3 X=4.243D-01 Y=-6.851652639124D+02 DE=-3.89D-03 ILin= 4 X=6.000D-01 Y=-6.851660895525D+02 DE=-4.71D-03 ILin= 5 X=8.485D-01 Y=-6.851664715619D+02 DE=-5.09D-03 ILin= 6 X=1.200D+00 Y=-6.851654379736D+02 DE=-4.06D-03 An expanding polynomial of degree 6 produced 0.8273 Iteration 2 EE= -685.166474915126 Delta-E= -0.005097252529 Grad=4.300D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.851664749151D+02 DE= 0.00D+00 ILin= 2 X=8.273D-01 Y=-6.851656515314D+02 DE= 8.23D-04 ILin= 3 X=5.850D-01 Y=-6.851667680571D+02 DE=-2.93D-04 A contracting polynomial of degree 3 produced 0.3331 Iteration 3 EE= -685.167159645689 Delta-E= -0.000684730563 Grad=1.941D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.851671596457D+02 DE= 0.00D+00 ILin= 2 X=3.331D-01 Y=-6.851672358209D+02 DE=-7.62D-05 ILin= 3 X=4.710D-01 Y=-6.851672529990D+02 DE=-9.34D-05 ILin= 4 X=6.662D-01 Y=-6.851672629279D+02 DE=-1.03D-04 ILin= 5 X=9.421D-01 Y=-6.851672482592D+02 DE=-8.86D-05 An expanding polynomial of degree 5 produced 0.6838 Iteration 4 EE= -685.167262996317 Delta-E= -0.000103350628 Grad=8.110D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=1.67D-04 Max=6.76D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.53D-04 Max=5.03D-03 LinEq1: Iter= 2 NonCon= 1 RMS=4.24D-05 Max=7.36D-04 LinEq1: Iter= 3 NonCon= 1 RMS=2.66D-05 Max=6.27D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.05D-05 Max=3.67D-04 LinEq1: Iter= 5 NonCon= 1 RMS=3.60D-06 Max=6.47D-05 LinEq1: Iter= 6 NonCon= 1 RMS=2.44D-06 Max=3.71D-05 LinEq1: Iter= 7 NonCon= 1 RMS=1.56D-06 Max=4.12D-05 LinEq1: Iter= 8 NonCon= 1 RMS=4.75D-07 Max=8.71D-06 LinEq1: Iter= 9 NonCon= 1 RMS=3.21D-07 Max=6.98D-06 LinEq1: Iter= 10 NonCon= 1 RMS=8.53D-08 Max=1.09D-06 LinEq1: Iter= 11 NonCon= 1 RMS=3.56D-08 Max=8.64D-07 LinEq1: Iter= 12 NonCon= 1 RMS=2.96D-08 Max=9.81D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.05D-08 Max=2.67D-07 LinEq1: Iter= 14 NonCon= 1 RMS=5.24D-09 Max=1.28D-07 LinEq1: Iter= 15 NonCon= 1 RMS=2.74D-09 Max=9.40D-08 LinEq1: Iter= 16 NonCon= 0 RMS=4.25D-10 Max=9.51D-09 Linear equations converged to 8.910D-09 8.910D-08 after 16 iterations. Angle between quadratic step and gradient= 61.83 degrees. ILin= 1 X=0.000D+00 Y=-6.851672629963D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.851672964098D+02 DE=-3.34D-05 ILin= 3 X=1.414D+00 Y=-6.851672906481D+02 DE=-2.77D-05 An expanding polynomial of degree 3 produced 0.9993 Iteration 5 EE= -685.167296409833 Delta-E= -0.000033413515 Grad=1.713D-05 QCNR: CnvC1=1.71D-10 CnvC2=1.71D-09 LinEq1: Iter= 0 NonCon= 1 RMS=4.03D-07 Max=1.22D-05 LinEq1: Iter= 1 NonCon= 1 RMS=3.28D-07 Max=9.28D-06 LinEq1: Iter= 2 NonCon= 1 RMS=1.99D-07 Max=4.63D-06 LinEq1: Iter= 3 NonCon= 1 RMS=1.08D-07 Max=3.29D-06 LinEq1: Iter= 4 NonCon= 1 RMS=6.60D-08 Max=2.47D-06 LinEq1: Iter= 5 NonCon= 1 RMS=4.10D-08 Max=1.10D-06 LinEq1: Iter= 6 NonCon= 1 RMS=1.72D-08 Max=3.55D-07 LinEq1: Iter= 7 NonCon= 1 RMS=7.98D-09 Max=2.26D-07 LinEq1: Iter= 8 NonCon= 1 RMS=3.14D-09 Max=8.58D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.08D-09 Max=2.50D-08 LinEq1: Iter= 10 NonCon= 1 RMS=7.96D-10 Max=2.18D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.98D-10 Max=7.74D-09 LinEq1: Iter= 12 NonCon= 1 RMS=1.75D-10 Max=4.52D-09 LinEq1: Iter= 13 NonCon= 1 RMS=1.35D-10 Max=3.80D-09 LinEq1: Iter= 14 NonCon= 0 RMS=4.14D-11 Max=1.24D-09 Linear equations converged to 1.713D-10 1.713D-09 after 14 iterations. Angle between quadratic step and gradient= 55.67 degrees. ILin= 1 X=0.000D+00 Y=-6.851672964098D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.851672964102D+02 DE=-3.51D-10 Iteration 6 EE= -685.167296410184 Delta-E= -0.000000000351 Grad=2.191D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.167296410 a.u. after 6 cycles Convg = 0.2191D-06 49 Fock formations. S**2 = 0.0000 -V/T = 2.6710 Leave Link 508 at Fri May 23 11:36:22 2008, MaxMem= 62914560 cpu: 497.9 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2016 LenP2D= 9632. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 11:36:30 2008, MaxMem= 62914560 cpu: 7.6 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 11:36:31 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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. Leave Link 703 at Fri May 23 11:37:17 2008, MaxMem= 62914560 cpu: 45.8 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.04439467D+00-2.13892168D-07-4.79516298D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000879239 0.000000036 0.002496619 2 6 0.001439145 0.000000015 0.000589289 3 6 -0.000110749 0.000000008 -0.000063355 4 6 -0.001078784 0.000000016 0.000414298 5 6 -0.000589640 0.000000041 0.005473834 6 7 0.000923068 0.000000093 0.063633392 7 1 0.000012221 -0.000000006 0.000389637 8 1 -0.000420257 -0.000000002 -0.000187375 9 1 -0.000465540 0.000000000 0.000281026 10 1 0.000489871 -0.000000001 0.000296814 11 1 0.000701264 0.000000000 0.000157947 12 47 0.019675754 -0.000001729 0.179115498 13 47 -0.009083374 0.000002006 0.088180381 14 47 -0.012372220 -0.000000475 -0.340778005 ------------------------------------------------------------------- Cartesian Forces: Max 0.340778005 RMS 0.061856816 Leave Link 716 at Fri May 23 11:37:18 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.172831137 RMS 0.032083997 Search for a local minimum. Step number 6 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.03327222 RMS(Int)= 0.00369803 Iteration 2 RMS(Cart)= 0.00253747 RMS(Int)= 0.00004351 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00004351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64493 0.00111 -0.00264 0.00000 -0.00264 2.64229 R2 2.58132 0.00168 0.00309 0.00000 0.00309 2.58441 R3 2.04826 0.00046 -0.00094 0.00000 -0.00094 2.04732 R4 2.66192 -0.00101 0.00027 0.00000 0.00027 2.66218 R5 2.04830 0.00054 -0.00075 0.00000 -0.00075 2.04755 R6 2.66184 -0.00096 0.00025 0.00000 0.00025 2.66209 R7 2.05094 0.00039 -0.00058 0.00000 -0.00058 2.05037 R8 2.64464 0.00083 -0.00270 0.00000 -0.00270 2.64195 R9 2.04830 0.00057 -0.00075 0.00000 -0.00075 2.04755 R10 2.58226 0.00373 0.00329 0.00000 0.00329 2.58555 R11 2.04820 0.00049 -0.00096 0.00000 -0.00096 2.04725 R12 3.64869 -0.08966 -0.22167 0.00000 -0.22166 3.42703 R13 7.55693 -0.00466 -0.00049 0.00000 -0.00049 7.55644 R14 11.33938 0.16817 0.20092 0.00000 0.20091 11.54030 R15 3.91614 0.08997 0.22292 0.00000 0.22292 4.13907 R16 3.78246 0.17283 0.20140 0.00000 0.20141 3.98387 A1 2.12560 0.00138 -0.00228 0.00000 -0.00228 2.12332 A2 2.11310 -0.00075 -0.00101 0.00000 -0.00101 2.11208 A3 2.04449 -0.00063 0.00329 0.00000 0.00329 2.04779 A4 2.07691 0.00088 0.00086 0.00000 0.00086 2.07777 A5 2.08851 -0.00042 -0.00104 0.00000 -0.00104 2.08747 A6 2.11777 -0.00045 0.00018 0.00000 0.00018 2.11794 A7 2.07898 -0.00058 0.00079 0.00000 0.00079 2.07977 A8 2.10211 0.00029 -0.00039 0.00000 -0.00039 2.10171 A9 2.10210 0.00029 -0.00039 0.00000 -0.00040 2.10170 A10 2.07678 0.00065 0.00083 0.00000 0.00083 2.07762 A11 2.11777 -0.00037 0.00018 0.00000 0.00018 2.11794 A12 2.08863 -0.00028 -0.00101 0.00000 -0.00101 2.08762 A13 2.12566 0.00126 -0.00227 0.00000 -0.00227 2.12339 A14 2.11323 -0.00117 -0.00098 0.00000 -0.00098 2.11224 A15 2.04430 -0.00010 0.00325 0.00000 0.00325 2.04755 A16 2.08244 -0.00360 0.00207 0.00000 0.00207 2.08451 A17 2.13552 0.01134 0.00389 0.00000 0.00397 2.13949 A18 2.08817 -0.00470 -0.00402 0.00000 -0.00422 2.08395 A19 2.08807 -0.00457 -0.00340 0.00000 -0.00327 2.08480 A20 2.06522 -0.00775 -0.00596 0.00000 -0.00603 2.05919 A21 2.11258 0.00829 0.00195 0.00000 0.00215 2.11473 A22 2.11268 0.00816 0.00133 0.00000 0.00120 2.11388 A23 0.04746 0.01591 0.00729 0.00000 0.00724 0.05469 A24 3.18540 0.01324 0.00472 0.00000 0.00461 3.19002 A25 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.172831 0.000450 NO RMS Force 0.032084 0.000300 NO Maximum Displacement 0.221315 0.001800 NO RMS Displacement 0.035243 0.001200 NO Predicted change in Energy=-6.333632D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 11:37:20 2008, MaxMem= 62914560 cpu: 1.4 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006325 0.000000 -0.009688 2 6 0 -0.003857 0.000000 1.388549 3 6 0 1.228918 0.000000 2.070379 4 6 0 2.424987 0.000000 1.326134 5 6 0 2.355402 -0.000001 -0.070190 6 7 0 1.156523 -0.000001 -0.729510 7 1 0 1.256807 0.000001 3.155029 8 1 0 -0.935828 -0.000001 -0.566255 9 1 0 -0.944992 0.000000 1.925458 10 1 0 3.392466 0.000000 1.813976 11 1 0 3.254860 -0.000001 -0.674042 12 47 0 1.182651 -0.000009 -2.542828 13 47 0 0.992104 0.000004 -4.724823 14 47 0 0.910576 0.000001 -6.831417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398239 0.000000 3 C 2.419194 1.408767 0.000000 4 C 2.774112 2.429646 1.408716 0.000000 5 C 2.362502 2.773810 2.418884 1.398058 0.000000 6 N 1.367611 2.415089 2.800824 2.415507 1.368215 7 H 3.407482 2.170190 1.085008 2.170138 3.407191 8 H 1.083394 2.165601 3.411446 3.856970 3.328404 9 H 2.150787 1.083516 2.178735 3.422857 3.856839 10 H 3.857141 3.422864 2.178688 1.083515 2.150718 11 H 3.328167 3.856620 3.411200 2.165501 1.083357 12 Ag 2.798296 4.106522 4.613438 4.063529 2.736655 13 Ag 4.819685 6.193970 6.799327 6.218299 4.850174 14 Ag 6.883073 8.270673 8.907486 8.296932 6.913878 6 7 8 9 10 6 N 0.000000 7 H 3.885833 0.000000 8 H 2.098710 4.319213 0.000000 9 H 3.386033 2.521857 2.491730 0.000000 10 H 3.386556 2.521797 4.939598 4.338891 0.000000 11 H 2.099070 4.319028 4.192073 4.939246 2.491821 12 Ag 1.813506 5.698339 2.897376 4.948984 4.885185 13 Ag 3.998695 7.884297 4.583733 6.926657 6.965461 14 Ag 6.106862 9.992446 6.531574 8.951312 8.994588 11 12 13 14 11 H 0.000000 12 Ag 2.790414 0.000000 13 Ag 4.639924 2.190300 0.000000 14 Ag 6.588545 4.297211 2.108171 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag3N(1+) Framework group C1[X(C5H5Ag3N)] Deg. of freedom 36 Full point group C1 Rotational constants (GHZ): 5.7341581 0.1745799 0.1694217 Leave Link 202 at Fri May 23 11:37:22 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 700.2025762734 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 11:37:27 2008, MaxMem= 62914560 cpu: 0.7 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 2016 LenP2D= 9652. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 900 NPtTot= 145928 NUsed= 150007 NTot= 150023 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 11:37:33 2008, MaxMem= 62914560 cpu: 5.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 11:37:34 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+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. Harris En= 4517.90436722727 Leave Link 401 at Fri May 23 11:37:53 2008, MaxMem= 62914560 cpu: 18.5 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 150007 LGW= 150006. Keep R1 integrals in memory in canonical form, NReq= 44955249. 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. Iteration 1 EE= -685.235676829140 Grad=1.534D-01 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.852356768291D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-6.852384984782D+02 DE=-2.82D-03 ILin= 3 X=4.243D-01 Y=-6.852392901410D+02 DE=-3.61D-03 ILin= 4 X=6.000D-01 Y=-6.852400318370D+02 DE=-4.36D-03 ILin= 5 X=8.485D-01 Y=-6.852403235884D+02 DE=-4.65D-03 ILin= 6 X=1.200D+00 Y=-6.852392179989D+02 DE=-3.54D-03 An expanding polynomial of degree 6 produced 0.8059 Iteration 2 EE= -685.240336654011 Delta-E= -0.004659824871 Grad=4.431D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.852403366540D+02 DE= 0.00D+00 ILin= 2 X=8.059D-01 Y=-6.852397237555D+02 DE= 6.13D-04 ILin= 3 X=5.699D-01 Y=-6.852406950619D+02 DE=-3.58D-04 A contracting polynomial of degree 3 produced 0.3384 Iteration 3 EE= -685.241009742728 Delta-E= -0.000673088717 Grad=2.091D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.852410097427D+02 DE= 0.00D+00 ILin= 2 X=3.384D-01 Y=-6.852410903255D+02 DE=-8.06D-05 ILin= 3 X=4.785D-01 Y=-6.852411076315D+02 DE=-9.79D-05 ILin= 4 X=6.767D-01 Y=-6.852411160458D+02 DE=-1.06D-04 ILin= 5 X=9.570D-01 Y=-6.852410958481D+02 DE=-8.61D-05 An expanding polynomial of degree 5 produced 0.6663 Iteration 4 EE= -685.241116071820 Delta-E= -0.000106329092 Grad=8.657D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=1.92D-04 Max=8.49D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.60D-04 Max=5.95D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.36D-05 Max=6.53D-04 LinEq1: Iter= 3 NonCon= 1 RMS=2.59D-05 Max=5.17D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.02D-05 Max=2.30D-04 LinEq1: Iter= 5 NonCon= 1 RMS=3.15D-06 Max=3.78D-05 LinEq1: Iter= 6 NonCon= 1 RMS=2.53D-06 Max=5.68D-05 LinEq1: Iter= 7 NonCon= 1 RMS=1.15D-06 Max=3.07D-05 LinEq1: Iter= 8 NonCon= 1 RMS=3.68D-07 Max=4.91D-06 LinEq1: Iter= 9 NonCon= 1 RMS=2.20D-07 Max=3.84D-06 LinEq1: Iter= 10 NonCon= 1 RMS=7.53D-08 Max=1.62D-06 LinEq1: Iter= 11 NonCon= 1 RMS=3.37D-08 Max=1.01D-06 LinEq1: Iter= 12 NonCon= 1 RMS=9.34D-09 Max=2.65D-07 LinEq1: Iter= 13 NonCon= 0 RMS=5.29D-09 Max=8.88D-08 Linear equations converged to 8.910D-09 8.910D-08 after 13 iterations. Angle between quadratic step and gradient= 63.57 degrees. ILin= 1 X=0.000D+00 Y=-6.852411160718D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.852411531525D+02 DE=-3.71D-05 ILin= 3 X=1.414D+00 Y=-6.852411467084D+02 DE=-3.06D-05 An expanding polynomial of degree 3 produced 0.9981 Iteration 5 EE= -685.241153152608 Delta-E= -0.000037080789 Grad=2.321D-05 QCNR: CnvC1=2.32D-10 CnvC2=2.32D-09 LinEq1: Iter= 0 NonCon= 1 RMS=5.87D-07 Max=2.47D-05 LinEq1: Iter= 1 NonCon= 1 RMS=4.35D-07 Max=1.08D-05 LinEq1: Iter= 2 NonCon= 1 RMS=2.20D-07 Max=5.63D-06 LinEq1: Iter= 3 NonCon= 1 RMS=1.97D-07 Max=8.58D-06 LinEq1: Iter= 4 NonCon= 1 RMS=1.61D-07 Max=4.91D-06 LinEq1: Iter= 5 NonCon= 1 RMS=5.90D-08 Max=1.53D-06 LinEq1: Iter= 6 NonCon= 1 RMS=2.19D-08 Max=6.37D-07 LinEq1: Iter= 7 NonCon= 1 RMS=1.12D-08 Max=2.98D-07 LinEq1: Iter= 8 NonCon= 1 RMS=7.56D-09 Max=1.78D-07 LinEq1: Iter= 9 NonCon= 1 RMS=2.40D-09 Max=5.04D-08 LinEq1: Iter= 10 NonCon= 1 RMS=1.45D-09 Max=4.22D-08 LinEq1: Iter= 11 NonCon= 1 RMS=8.91D-10 Max=1.84D-08 LinEq1: Iter= 12 NonCon= 1 RMS=3.93D-10 Max=7.38D-09 LinEq1: Iter= 13 NonCon= 1 RMS=2.50D-10 Max=6.74D-09 LinEq1: Iter= 14 NonCon= 1 RMS=8.56D-11 Max=2.40D-09 LinEq1: Iter= 15 NonCon= 0 RMS=3.72D-11 Max=9.01D-10 Linear equations converged to 2.321D-10 2.321D-09 after 15 iterations. Angle between quadratic step and gradient= 59.56 degrees. ILin= 1 X=0.000D+00 Y=-6.852411531526D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.852411531533D+02 DE=-6.83D-10 Iteration 6 EE= -685.241153153292 Delta-E= -0.000000000683 Grad=3.257D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.241153153 a.u. after 6 cycles Convg = 0.3257D-06 47 Fock formations. S**2 = 0.0000 -V/T = 2.6726 Leave Link 508 at Fri May 23 11:45:52 2008, MaxMem= 62914560 cpu: 476.2 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2016 LenP2D= 9652. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 11:46:00 2008, MaxMem= 62914560 cpu: 7.7 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 11:46:01 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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. Leave Link 703 at Fri May 23 11:46:47 2008, MaxMem= 62914560 cpu: 45.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.04852081D+00-3.58548124D-07-4.65389883D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001657786 0.000000047 0.005445129 2 6 0.001655531 0.000000014 0.001293311 3 6 -0.000169605 0.000000010 -0.000078216 4 6 -0.001153536 0.000000015 0.001101063 5 6 -0.000912225 0.000000057 0.009612195 6 7 -0.000446427 0.000000474 0.134593817 7 1 0.000016461 -0.000000006 0.000595356 8 1 -0.000393548 0.000000002 -0.000628277 9 1 -0.000658834 -0.000000001 0.000515983 10 1 0.000697710 -0.000000002 0.000517778 11 1 0.000756845 0.000000006 -0.000069830 12 47 0.012466593 -0.000001616 -0.004871410 13 47 -0.006432904 0.000001415 0.061708638 14 47 -0.007083847 -0.000000414 -0.209735537 ------------------------------------------------------------------- Cartesian Forces: Max 0.209735537 RMS 0.039736905 Leave Link 716 at Fri May 23 11:46:47 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.115826735 RMS 0.018092743 Search for a local minimum. Step number 7 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Eigenvalues --- 0.01983 0.01990 0.01995 0.01997 0.02086 Eigenvalues --- 0.02145 0.02170 0.02197 0.02244 0.02244 Eigenvalues --- 0.02264 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.20697 0.22000 0.22000 0.23852 Eigenvalues --- 0.24586 0.24988 0.25000 0.35191 0.35250 Eigenvalues --- 0.35251 0.35305 0.35306 0.39916 0.40872 Eigenvalues --- 0.41642 0.44386 0.44611 0.51155 0.52632 Eigenvalues --- 11.859341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.10043479D-01. Quartic linear search produced a step of 0.76135. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.474 Iteration 1 RMS(Cart)= 0.03908671 RMS(Int)= 0.02404475 Iteration 2 RMS(Cart)= 0.01970190 RMS(Int)= 0.00012193 Iteration 3 RMS(Cart)= 0.00001500 RMS(Int)= 0.00012177 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64229 0.00216 -0.00201 0.00177 -0.00024 2.64205 R2 2.58441 0.00328 0.00235 0.00407 0.00643 2.59084 R3 2.04732 0.00066 -0.00072 0.00059 -0.00013 2.04719 R4 2.66218 -0.00140 0.00020 -0.00162 -0.00142 2.66077 R5 2.04755 0.00083 -0.00057 0.00086 0.00029 2.04784 R6 2.66209 -0.00131 0.00019 -0.00147 -0.00128 2.66080 R7 2.05037 0.00060 -0.00044 0.00061 0.00017 2.05054 R8 2.64195 0.00184 -0.00205 0.00155 -0.00051 2.64144 R9 2.04755 0.00086 -0.00057 0.00089 0.00032 2.04787 R10 2.58555 0.00637 0.00251 0.00692 0.00943 2.59498 R11 2.04725 0.00067 -0.00073 0.00058 -0.00015 2.04710 R12 3.42703 0.01565 -0.16876 0.19255 0.02438 3.45141 R13 7.55644 0.02181 -0.00037 0.23623 0.23548 7.79192 R14 11.54030 0.11583 0.15296 0.28443 0.43718 11.97748 R15 4.13907 0.01098 0.16973 0.05016 0.22047 4.35954 R16 3.98387 0.09403 0.15334 0.04822 0.20178 4.18564 A1 2.12332 0.00275 -0.00174 0.00486 0.00313 2.12645 A2 2.11208 -0.00103 -0.00077 -0.00188 -0.00265 2.10943 A3 2.04779 -0.00172 0.00251 -0.00298 -0.00048 2.04731 A4 2.07777 0.00119 0.00066 0.00156 0.00222 2.07999 A5 2.08747 -0.00047 -0.00079 -0.00058 -0.00137 2.08610 A6 2.11794 -0.00072 0.00013 -0.00099 -0.00085 2.11710 A7 2.07977 -0.00081 0.00060 -0.00213 -0.00154 2.07823 A8 2.10171 0.00041 -0.00030 0.00107 0.00077 2.10248 A9 2.10170 0.00040 -0.00030 0.00106 0.00076 2.10247 A10 2.07762 0.00089 0.00063 0.00128 0.00191 2.07953 A11 2.11794 -0.00060 0.00013 -0.00088 -0.00075 2.11720 A12 2.08762 -0.00029 -0.00077 -0.00040 -0.00116 2.08646 A13 2.12339 0.00248 -0.00173 0.00457 0.00285 2.12624 A14 2.11224 -0.00161 -0.00075 -0.00325 -0.00400 2.10824 A15 2.04755 -0.00087 0.00248 -0.00132 0.00115 2.04870 A16 2.08451 -0.00650 0.00157 -0.01014 -0.00856 2.07594 A17 2.13949 0.01058 0.00302 0.01329 0.01631 2.15580 A18 2.08395 -0.00312 -0.00321 -0.00324 -0.00662 2.07733 A19 2.08480 -0.00247 -0.00249 -0.00241 -0.00474 2.08005 A20 2.05919 -0.00408 -0.00459 -0.00314 -0.00774 2.05145 A21 2.11473 0.00963 0.00164 0.01338 0.01518 2.12991 A22 2.11388 0.00897 0.00092 0.01256 0.01331 2.12719 A23 0.05469 0.01305 0.00551 0.01570 0.02105 0.07574 A24 3.19002 0.01329 0.00351 0.01812 0.02146 3.21148 A25 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.115827 0.000450 NO RMS Force 0.018093 0.000300 NO Maximum Displacement 0.396121 0.001800 NO RMS Displacement 0.057311 0.001200 NO Predicted change in Energy=-5.975665D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 11:46:50 2008, MaxMem= 62914560 cpu: 2.4 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001286 -0.000001 0.012539 2 6 0 -0.002914 0.000000 1.410649 3 6 0 1.225683 0.000001 2.098446 4 6 0 2.423852 0.000000 1.358879 5 6 0 2.361985 -0.000001 -0.037541 6 7 0 1.164310 -0.000002 -0.709307 7 1 0 1.248831 0.000002 3.183300 8 1 0 -0.930576 -0.000001 -0.544254 9 1 0 -0.946481 0.000001 1.943586 10 1 0 3.389347 0.000001 1.851008 11 1 0 3.267083 -0.000001 -0.632763 12 47 0 1.220035 -0.000014 -2.534862 13 47 0 0.966674 0.000006 -4.827875 14 47 0 0.877748 0.000003 -7.041035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398111 0.000000 3 C 2.420012 1.408018 0.000000 4 C 2.773793 2.427318 1.408037 0.000000 5 C 2.363802 2.773086 2.419426 1.397790 0.000000 6 N 1.371013 2.420046 2.808423 2.421536 1.373206 7 H 3.408301 2.170059 1.085101 2.170066 3.407775 8 H 1.083327 2.163839 3.410764 3.856696 3.331324 9 H 2.149962 1.083669 2.177677 3.420676 3.856269 10 H 3.856989 3.420724 2.177767 1.083685 2.149905 11 H 3.331464 3.855958 3.409812 2.162793 1.083278 12 Ag 2.825045 4.130697 4.633311 4.075584 2.746026 13 Ag 4.936249 6.313420 6.931162 6.356043 4.989408 14 Ag 7.108137 8.497442 9.146101 8.541018 7.159043 6 7 8 9 10 6 N 0.000000 7 H 3.893524 0.000000 8 H 2.101378 4.317924 0.000000 9 H 3.390173 2.521167 2.487891 0.000000 10 H 3.392050 2.521272 4.939536 4.336816 0.000000 11 H 2.104166 4.316905 4.198592 4.938794 2.486778 12 Ag 1.826405 5.718234 2.930469 4.974966 4.893032 13 Ag 4.123307 8.016142 4.684972 7.036536 7.104704 14 Ag 6.338210 10.231067 6.743753 9.167946 9.239944 11 12 13 14 11 H 0.000000 12 Ag 2.794349 0.000000 13 Ag 4.784438 2.306968 0.000000 14 Ag 6.839216 4.519155 2.214946 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag3N(1+) Framework group C1[X(C5H5Ag3N)] Deg. of freedom 36 Full point group C1 Rotational constants (GHZ): 5.6753518 0.1637008 0.1591114 Leave Link 202 at Fri May 23 11:46:52 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 684.6040698200 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 11:46:53 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 2007 LenP2D= 9583. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 900 NPtTot= 145928 NUsed= 150007 NTot= 150023 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 11:46:59 2008, MaxMem= 62914560 cpu: 5.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 11:47:00 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+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. Harris En= 4537.17141671699 Leave Link 401 at Fri May 23 11:47:19 2008, MaxMem= 62914560 cpu: 18.4 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 150007 LGW= 150006. Keep R1 integrals in memory in canonical form, NReq= 44955249. 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. Iteration 1 EE= -685.301592188708 Grad=7.315D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.853015921887D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-6.853025528393D+02 DE=-9.61D-04 ILin= 3 X=4.243D-01 Y=-6.853028443214D+02 DE=-1.25D-03 ILin= 4 X=6.000D-01 Y=-6.853031502252D+02 DE=-1.56D-03 ILin= 5 X=8.485D-01 Y=-6.853033704338D+02 DE=-1.78D-03 ILin= 6 X=1.200D+00 Y=-6.853032576991D+02 DE=-1.67D-03 An expanding polynomial of degree 6 produced 0.9444 Iteration 2 EE= -685.303388936073 Delta-E= -0.001796747364 Grad=1.497D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.853033889361D+02 DE= 0.00D+00 ILin= 2 X=9.444D-01 Y=-6.853032709987D+02 DE= 1.18D-04 ILin= 3 X=6.678D-01 Y=-6.853034326425D+02 DE=-4.37D-05 A contracting polynomial of degree 3 produced 0.3815 Iteration 3 EE= -685.303488934566 Delta-E= -0.000099998494 Grad=4.046D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=9.78D-05 Max=4.24D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.04D-04 Max=2.15D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.68D-05 Max=9.06D-04 LinEq1: Iter= 3 NonCon= 1 RMS=1.74D-05 Max=4.00D-04 LinEq1: Iter= 4 NonCon= 1 RMS=9.66D-06 Max=2.10D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.28D-06 Max=1.50D-04 LinEq1: Iter= 6 NonCon= 1 RMS=3.42D-06 Max=7.48D-05 LinEq1: Iter= 7 NonCon= 1 RMS=1.74D-06 Max=4.38D-05 LinEq1: Iter= 8 NonCon= 1 RMS=8.58D-07 Max=2.24D-05 LinEq1: Iter= 9 NonCon= 1 RMS=3.81D-07 Max=6.17D-06 LinEq1: Iter= 10 NonCon= 1 RMS=1.51D-07 Max=4.19D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.18D-07 Max=2.71D-06 LinEq1: Iter= 12 NonCon= 1 RMS=4.55D-08 Max=1.06D-06 LinEq1: Iter= 13 NonCon= 1 RMS=3.35D-08 Max=8.35D-07 LinEq1: Iter= 14 NonCon= 1 RMS=1.46D-08 Max=2.74D-07 LinEq1: Iter= 15 NonCon= 1 RMS=6.55D-09 Max=1.19D-07 LinEq1: Iter= 16 NonCon= 0 RMS=1.67D-09 Max=4.47D-08 Linear equations converged to 8.910D-09 8.910D-08 after 16 iterations. Angle between quadratic step and gradient= 57.10 degrees. ILin= 1 X=0.000D+00 Y=-6.853034889346D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.853035029547D+02 DE=-1.40D-05 ILin= 3 X=1.414D+00 Y=-6.853035005552D+02 DE=-1.16D-05 An expanding polynomial of degree 3 produced 1.0004 Iteration 4 EE= -685.303502954661 Delta-E= -0.000014020095 Grad=9.992D-06 QCNR: CnvC1=9.99D-11 CnvC2=9.99D-10 LinEq1: Iter= 0 NonCon= 1 RMS=1.81D-07 Max=7.51D-06 LinEq1: Iter= 1 NonCon= 1 RMS=1.88D-07 Max=6.77D-06 LinEq1: Iter= 2 NonCon= 1 RMS=1.11D-07 Max=2.03D-06 LinEq1: Iter= 3 NonCon= 1 RMS=5.32D-08 Max=1.03D-06 LinEq1: Iter= 4 NonCon= 1 RMS=5.09D-08 Max=1.51D-06 LinEq1: Iter= 5 NonCon= 1 RMS=1.83D-08 Max=3.11D-07 LinEq1: Iter= 6 NonCon= 1 RMS=8.93D-09 Max=1.20D-07 LinEq1: Iter= 7 NonCon= 1 RMS=4.33D-09 Max=7.05D-08 LinEq1: Iter= 8 NonCon= 1 RMS=1.98D-09 Max=3.44D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.20D-09 Max=2.85D-08 LinEq1: Iter= 10 NonCon= 1 RMS=6.77D-10 Max=1.60D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.17D-10 Max=6.73D-09 LinEq1: Iter= 12 NonCon= 1 RMS=2.09D-10 Max=4.68D-09 LinEq1: Iter= 13 NonCon= 1 RMS=7.89D-11 Max=2.11D-09 LinEq1: Iter= 14 NonCon= 0 RMS=2.52D-11 Max=5.63D-10 Linear equations converged to 9.992D-11 9.992D-10 after 14 iterations. Angle between quadratic step and gradient= 63.19 degrees. ILin= 1 X=0.000D+00 Y=-6.853035029547D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.853035029547D+02 DE=-5.12D-11 Iteration 5 EE= -685.303502954712 Delta-E= -0.000000000051 Grad=1.095D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.303502955 a.u. after 5 cycles Convg = 0.1095D-06 44 Fock formations. S**2 = 0.0000 -V/T = 2.6741 Leave Link 508 at Fri May 23 11:54:48 2008, MaxMem= 62914560 cpu: 447.0 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2007 LenP2D= 9583. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 11:54:56 2008, MaxMem= 62914560 cpu: 7.6 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 11:54:57 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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. Leave Link 703 at Fri May 23 11:55:42 2008, MaxMem= 62914560 cpu: 44.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.04150062D+00-7.37585951D-07-4.75219042D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003293915 0.000000051 0.002344627 2 6 0.001209322 0.000000023 0.001413552 3 6 -0.000277097 0.000000013 0.000073972 4 6 -0.000654249 0.000000026 0.000978100 5 6 -0.003430281 0.000000072 0.007479136 6 7 -0.000787760 0.000000675 0.131004754 7 1 0.000006482 -0.000000008 0.000514549 8 1 -0.000292211 -0.000000001 -0.001016931 9 1 -0.000627456 0.000000001 0.000403260 10 1 0.000653569 -0.000000002 0.000417721 11 1 0.000580377 0.000000005 -0.000542586 12 47 0.010499063 -0.000001725 -0.057601243 13 47 -0.006281761 0.000001224 0.040986095 14 47 -0.003891912 -0.000000351 -0.126455005 ------------------------------------------------------------------- Cartesian Forces: Max 0.131004754 RMS 0.030240499 Leave Link 716 at Fri May 23 11:55:42 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.075270551 RMS 0.012665722 Search for a local minimum. Step number 8 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 Trust test= 1.04D+00 RLast= 5.82D-01 DXMaxT set to 6.00D-01 Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.516 Quartic linear search produced a step of 1.03132. Iteration 1 RMS(Cart)= 0.03943722 RMS(Int)= 0.02612624 Iteration 2 RMS(Cart)= 0.02141641 RMS(Int)= 0.00024383 Iteration 3 RMS(Cart)= 0.00001765 RMS(Int)= 0.00024368 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00024368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64205 0.00213 -0.00025 0.00000 -0.00025 2.64180 R2 2.59084 0.00002 0.00663 0.00000 0.00664 2.59748 R3 2.04719 0.00077 -0.00013 0.00000 -0.00013 2.04706 R4 2.66077 -0.00113 -0.00146 0.00000 -0.00147 2.65930 R5 2.04784 0.00074 0.00030 0.00000 0.00030 2.04814 R6 2.66080 -0.00087 -0.00132 0.00000 -0.00133 2.65947 R7 2.05054 0.00051 0.00018 0.00000 0.00018 2.05072 R8 2.64144 0.00173 -0.00052 0.00000 -0.00052 2.64092 R9 2.04787 0.00077 0.00033 0.00000 0.00033 2.04820 R10 2.59498 0.00277 0.00973 0.00000 0.00974 2.60472 R11 2.04710 0.00078 -0.00015 0.00000 -0.00015 2.04694 R12 3.45141 0.04423 0.02514 0.00000 0.02635 3.47775 R13 7.79192 0.02409 0.24286 0.00000 0.24209 8.03401 R14 11.97748 0.07527 0.45088 0.00000 0.45043 12.42791 R15 4.35954 -0.01332 0.22738 0.00000 0.22859 4.58813 R16 4.18564 0.05125 0.20810 0.00000 0.20855 4.39419 A1 2.12645 0.00261 0.00323 0.00000 0.00324 2.12969 A2 2.10943 -0.00056 -0.00273 0.00000 -0.00274 2.10669 A3 2.04731 -0.00204 -0.00049 0.00000 -0.00050 2.04681 A4 2.07999 0.00059 0.00228 0.00000 0.00228 2.08226 A5 2.08610 -0.00025 -0.00141 0.00000 -0.00141 2.08470 A6 2.11710 -0.00034 -0.00088 0.00000 -0.00087 2.11622 A7 2.07823 -0.00113 -0.00158 0.00000 -0.00160 2.07663 A8 2.10248 0.00056 0.00080 0.00000 0.00081 2.10329 A9 2.10247 0.00057 0.00079 0.00000 0.00080 2.10326 A10 2.07953 0.00034 0.00197 0.00000 0.00196 2.08149 A11 2.11720 -0.00025 -0.00077 0.00000 -0.00077 2.11643 A12 2.08646 -0.00009 -0.00120 0.00000 -0.00119 2.08527 A13 2.12624 0.00235 0.00293 0.00000 0.00294 2.12918 A14 2.10824 -0.00104 -0.00412 0.00000 -0.00413 2.10412 A15 2.04870 -0.00131 0.00119 0.00000 0.00118 2.04989 A16 2.07594 -0.00476 -0.00883 0.00000 -0.00882 2.06712 A17 2.15580 0.00883 0.01682 0.00000 0.01672 2.17252 A18 2.07733 -0.00445 -0.00683 0.00000 -0.00699 2.07034 A19 2.08005 -0.00329 -0.00489 0.00000 -0.00465 2.07540 A20 2.05145 -0.00407 -0.00799 0.00000 -0.00790 2.04355 A21 2.12991 0.00921 0.01566 0.00000 0.01581 2.14572 A22 2.12719 0.00805 0.01372 0.00000 0.01347 2.14066 A23 0.07574 0.01212 0.02171 0.00000 0.02137 0.09711 A24 3.21148 0.01477 0.02214 0.00000 0.02182 3.23330 A25 3.14160 0.00000 0.00000 0.00000 0.00000 3.14161 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.075271 0.000450 NO RMS Force 0.012666 0.000300 NO Maximum Displacement 0.407905 0.001800 NO RMS Displacement 0.059045 0.001200 NO Predicted change in Energy=-3.343612D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 11:55:45 2008, MaxMem= 62914560 cpu: 1.6 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004126 -0.000001 0.035273 2 6 0 -0.001899 0.000001 1.433239 3 6 0 1.222273 0.000002 2.127307 4 6 0 2.422659 0.000001 1.392694 5 6 0 2.368880 -0.000001 -0.003783 6 7 0 1.172641 -0.000002 -0.688534 7 1 0 1.240411 0.000003 3.212352 8 1 0 -0.924878 -0.000002 -0.521862 9 1 0 -0.948020 0.000002 1.961954 10 1 0 3.386041 0.000002 1.889330 11 1 0 3.279763 -0.000002 -0.589962 12 47 0 1.259368 -0.000019 -2.526837 13 47 0 0.938788 0.000009 -4.933512 14 47 0 0.844139 0.000004 -7.256889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397980 0.000000 3 C 2.420845 1.407241 0.000000 4 C 2.773427 2.424897 1.407332 0.000000 5 C 2.365077 2.772297 2.419970 1.397513 0.000000 6 N 1.374526 2.425173 2.816278 2.427768 1.378359 7 H 3.409140 2.169926 1.085196 2.169991 3.408367 8 H 1.083258 2.162016 3.410038 3.856363 3.334254 9 H 2.149112 1.083828 2.176582 3.418410 3.855638 10 H 3.856796 3.418502 2.176816 1.083860 2.149068 11 H 3.334774 3.855211 3.408345 2.159989 1.083196 12 Ag 2.853075 4.156079 4.654292 4.088517 2.756232 13 Ag 5.055929 6.435869 7.066508 6.497905 5.132971 14 Ag 7.340384 8.731214 9.391812 8.792441 7.411638 6 7 8 9 10 6 N 0.000000 7 H 3.901474 0.000000 8 H 2.104130 4.316577 0.000000 9 H 3.394449 2.520461 2.483924 0.000000 10 H 3.397723 2.520737 4.939420 4.334669 0.000000 11 H 2.109427 4.314689 4.205193 4.938261 2.481568 12 Ag 1.840348 5.739220 2.964937 5.002179 4.901557 13 Ag 4.251415 8.151446 4.789145 7.148951 7.248463 14 Ag 6.576565 10.476738 6.963477 9.391427 9.492870 11 12 13 14 11 H 0.000000 12 Ag 2.798836 0.000000 13 Ag 4.934227 2.427933 0.000000 14 Ag 7.097900 4.748243 2.325304 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag3N(1+) Framework group C1[X(C5H5Ag3N)] Deg. of freedom 36 Full point group C1 Rotational constants (GHZ): 5.5936223 0.1534716 0.1493733 Leave Link 202 at Fri May 23 11:55:47 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 669.7676811207 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 11:55:47 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 1998 LenP2D= 9534. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 902 NPtTot= 145928 NUsed= 150016 NTot= 150032 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 11:55:53 2008, MaxMem= 62914560 cpu: 4.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 11:55:54 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+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. Harris En= 4555.43000199944 Leave Link 401 at Fri May 23 11:56:13 2008, MaxMem= 62914560 cpu: 18.3 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 150016 LGW= 150015. Keep R1 integrals in memory in canonical form, NReq= 44955258. 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. Iteration 1 EE= -685.340605032119 Grad=5.765D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.853406050321D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-6.853413318833D+02 DE=-7.27D-04 ILin= 3 X=4.243D-01 Y=-6.853415527748D+02 DE=-9.48D-04 ILin= 4 X=6.000D-01 Y=-6.853417850642D+02 DE=-1.18D-03 ILin= 5 X=8.485D-01 Y=-6.853419535276D+02 DE=-1.35D-03 ILin= 6 X=1.200D+00 Y=-6.853418721287D+02 DE=-1.27D-03 An expanding polynomial of degree 6 produced 0.9478 Iteration 2 EE= -685.341968461157 Delta-E= -0.001363429038 Grad=1.213D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.853419684612D+02 DE= 0.00D+00 ILin= 2 X=9.478D-01 Y=-6.853419413108D+02 DE= 2.72D-05 ILin= 3 X=6.702D-01 Y=-6.853420184604D+02 DE=-5.00D-05 A contracting polynomial of degree 3 produced 0.4354 Iteration 3 EE= -685.342038913866 Delta-E= -0.000070452709 Grad=2.932D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=5.87D-05 Max=1.68D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.48D-05 Max=1.47D-03 LinEq1: Iter= 2 NonCon= 1 RMS=2.93D-05 Max=8.67D-04 LinEq1: Iter= 3 NonCon= 1 RMS=2.67D-05 Max=7.21D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.44D-05 Max=3.54D-04 LinEq1: Iter= 5 NonCon= 1 RMS=9.48D-06 Max=2.26D-04 LinEq1: Iter= 6 NonCon= 1 RMS=4.33D-06 Max=9.87D-05 LinEq1: Iter= 7 NonCon= 1 RMS=2.11D-06 Max=4.73D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.44D-06 Max=3.09D-05 LinEq1: Iter= 9 NonCon= 1 RMS=7.97D-07 Max=2.10D-05 LinEq1: Iter= 10 NonCon= 1 RMS=3.83D-07 Max=6.68D-06 LinEq1: Iter= 11 NonCon= 1 RMS=2.05D-07 Max=4.91D-06 LinEq1: Iter= 12 NonCon= 1 RMS=4.96D-08 Max=8.93D-07 LinEq1: Iter= 13 NonCon= 1 RMS=2.60D-08 Max=3.92D-07 LinEq1: Iter= 14 NonCon= 1 RMS=9.97D-09 Max=1.93D-07 LinEq1: Iter= 15 NonCon= 1 RMS=5.44D-09 Max=1.02D-07 LinEq1: Iter= 16 NonCon= 0 RMS=1.69D-09 Max=3.43D-08 Linear equations converged to 8.910D-09 8.910D-08 after 16 iterations. Angle between quadratic step and gradient= 55.80 degrees. ILin= 1 X=0.000D+00 Y=-6.853420389139D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.853420468203D+02 DE=-7.91D-06 ILin= 3 X=1.414D+00 Y=-6.853420454655D+02 DE=-6.55D-06 An expanding polynomial of degree 3 produced 1.0002 Iteration 4 EE= -685.342046820326 Delta-E= -0.000007906460 Grad=9.057D-06 QCNR: CnvC1=9.06D-11 CnvC2=9.06D-10 LinEq1: Iter= 0 NonCon= 1 RMS=9.73D-08 Max=3.63D-06 LinEq1: Iter= 1 NonCon= 1 RMS=1.11D-07 Max=4.49D-06 LinEq1: Iter= 2 NonCon= 1 RMS=6.89D-08 Max=1.06D-06 LinEq1: Iter= 3 NonCon= 1 RMS=3.16D-08 Max=8.15D-07 LinEq1: Iter= 4 NonCon= 1 RMS=2.55D-08 Max=6.09D-07 LinEq1: Iter= 5 NonCon= 1 RMS=9.84D-09 Max=2.47D-07 LinEq1: Iter= 6 NonCon= 1 RMS=3.80D-09 Max=8.25D-08 LinEq1: Iter= 7 NonCon= 1 RMS=2.59D-09 Max=7.55D-08 LinEq1: Iter= 8 NonCon= 1 RMS=1.32D-09 Max=2.80D-08 LinEq1: Iter= 9 NonCon= 1 RMS=8.56D-10 Max=1.37D-08 LinEq1: Iter= 10 NonCon= 1 RMS=4.88D-10 Max=1.04D-08 LinEq1: Iter= 11 NonCon= 1 RMS=1.57D-10 Max=2.44D-09 LinEq1: Iter= 12 NonCon= 1 RMS=1.08D-10 Max=1.95D-09 LinEq1: Iter= 13 NonCon= 0 RMS=3.80D-11 Max=5.81D-10 Linear equations converged to 9.057D-11 9.057D-10 after 13 iterations. Angle between quadratic step and gradient= 68.06 degrees. ILin= 1 X=0.000D+00 Y=-6.853420468203D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.853420468203D+02 DE=-1.82D-11 Iteration 5 EE= -685.342046820344 Delta-E= -0.000000000018 Grad=8.167D-08 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.342046820 a.u. after 5 cycles Convg = 0.8167D-07 43 Fock formations. S**2 = 0.0000 -V/T = 2.6750 Leave Link 508 at Fri May 23 12:03:27 2008, MaxMem= 62914560 cpu: 431.8 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 1998 LenP2D= 9534. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 12:03:35 2008, MaxMem= 62914560 cpu: 7.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 12:03:45 2008, MaxMem= 62914560 cpu: 0.7 (Enter /usr/local/gaussian/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. Leave Link 703 at Fri May 23 12:04:29 2008, MaxMem= 62914560 cpu: 43.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.03890243D+00-1.73594131D-06-4.83858602D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004962286 0.000000047 -0.000820451 2 6 0.000743650 0.000000032 0.001509521 3 6 -0.000387107 0.000000015 0.000243950 4 6 -0.000123096 0.000000037 0.000829439 5 6 -0.005989139 0.000000085 0.005227182 6 7 -0.000849175 0.000000841 0.126772869 7 1 -0.000004199 -0.000000011 0.000431460 8 1 -0.000204553 -0.000000005 -0.001394836 9 1 -0.000594759 0.000000001 0.000285088 10 1 0.000607260 -0.000000003 0.000314283 11 1 0.000419872 0.000000003 -0.001026971 12 47 0.008220267 -0.000001697 -0.086880985 13 47 -0.005121026 0.000000950 0.026089352 14 47 -0.001680281 -0.000000297 -0.071579901 ------------------------------------------------------------------- Cartesian Forces: Max 0.126772869 RMS 0.026555372 Leave Link 716 at Fri May 23 12:04:30 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060019337 RMS 0.010731425 Search for a local minimum. Step number 9 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00001. Iteration 1 RMS(Cart)= 0.03955121 RMS(Int)= 0.02611816 Iteration 2 RMS(Cart)= 0.02146637 RMS(Int)= 0.00024404 Iteration 3 RMS(Cart)= 0.00002189 RMS(Int)= 0.00024373 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00024373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64180 0.00207 -0.00025 0.00000 -0.00025 2.64155 R2 2.59748 -0.00330 0.00664 0.00000 0.00665 2.60413 R3 2.04706 0.00089 -0.00013 0.00000 -0.00013 2.04693 R4 2.65930 -0.00083 -0.00147 0.00000 -0.00148 2.65782 R5 2.04814 0.00066 0.00030 0.00000 0.00030 2.04844 R6 2.65947 -0.00040 -0.00133 0.00000 -0.00134 2.65813 R7 2.05072 0.00043 0.00018 0.00000 0.00018 2.05090 R8 2.64092 0.00159 -0.00052 0.00000 -0.00052 2.64039 R9 2.04820 0.00068 0.00033 0.00000 0.00033 2.04853 R10 2.60472 -0.00094 0.00974 0.00000 0.00974 2.61447 R11 2.04694 0.00091 -0.00015 0.00000 -0.00015 2.04679 R12 3.47775 0.06002 0.02635 0.00000 0.02754 3.50530 R13 8.03401 0.02483 0.24209 0.00000 0.24135 8.27536 R14 12.42791 0.04813 0.45043 0.00000 0.44996 12.87787 R15 4.58813 -0.02701 0.22859 0.00000 0.22980 4.81793 R16 4.39419 0.02347 0.20855 0.00000 0.20902 4.60320 A1 2.12969 0.00244 0.00324 0.00000 0.00325 2.13294 A2 2.10669 -0.00010 -0.00274 0.00000 -0.00275 2.10395 A3 2.04681 -0.00234 -0.00050 0.00000 -0.00051 2.04630 A4 2.08226 -0.00002 0.00228 0.00000 0.00227 2.08454 A5 2.08470 -0.00004 -0.00141 0.00000 -0.00140 2.08330 A6 2.11622 0.00005 -0.00087 0.00000 -0.00087 2.11535 A7 2.07663 -0.00146 -0.00160 0.00000 -0.00162 2.07501 A8 2.10329 0.00072 0.00081 0.00000 0.00081 2.10410 A9 2.10326 0.00074 0.00080 0.00000 0.00080 2.10407 A10 2.08149 -0.00021 0.00196 0.00000 0.00195 2.08344 A11 2.11643 0.00010 -0.00077 0.00000 -0.00076 2.11567 A12 2.08527 0.00011 -0.00119 0.00000 -0.00119 2.08408 A13 2.12918 0.00221 0.00294 0.00000 0.00295 2.13213 A14 2.10412 -0.00046 -0.00413 0.00000 -0.00413 2.09999 A15 2.04989 -0.00176 0.00118 0.00000 0.00118 2.05107 A16 2.06712 -0.00296 -0.00882 0.00000 -0.00881 2.05831 A17 2.17252 0.00637 0.01672 0.00000 0.01658 2.18910 A18 2.07034 -0.00536 -0.00699 0.00000 -0.00711 2.06323 A19 2.07540 -0.00388 -0.00465 0.00000 -0.00440 2.07100 A20 2.04355 -0.00342 -0.00790 0.00000 -0.00777 2.03578 A21 2.14572 0.00831 0.01581 0.00000 0.01592 2.16164 A22 2.14066 0.00684 0.01347 0.00000 0.01321 2.15387 A23 0.09711 0.01025 0.02137 0.00000 0.02098 0.11810 A24 3.23330 0.01482 0.02182 0.00000 0.02147 3.25478 A25 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D31 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.060019 0.000450 NO RMS Force 0.010731 0.000300 NO Maximum Displacement 0.407305 0.001800 NO RMS Displacement 0.058977 0.001200 NO Predicted change in Energy=-1.859357D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 12:04:32 2008, MaxMem= 62914560 cpu: 1.6 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009737 -0.000002 0.057833 2 6 0 -0.000841 0.000001 1.455642 3 6 0 1.218797 0.000002 2.156080 4 6 0 2.421440 0.000001 1.426537 5 6 0 2.375857 -0.000002 0.030046 6 7 0 1.181245 -0.000003 -0.667821 7 1 0 1.231819 0.000004 3.241294 8 1 0 -0.918923 -0.000003 -0.499742 9 1 0 -0.949553 0.000002 1.980019 10 1 0 3.382645 0.000002 1.927749 11 1 0 3.292483 -0.000002 -0.546958 12 47 0 1.299370 -0.000024 -2.518979 13 47 0 0.909313 0.000011 -5.038504 14 47 0 0.810903 0.000006 -7.472425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397849 0.000000 3 C 2.421667 1.406460 0.000000 4 C 2.773024 2.422455 1.406621 0.000000 5 C 2.366283 2.771465 2.420498 1.397235 0.000000 6 N 1.378044 2.430313 2.824151 2.434013 1.383515 7 H 3.409972 2.169793 1.085291 2.169917 3.408950 8 H 1.083189 2.160185 3.409287 3.855979 3.337102 9 H 2.148264 1.083986 2.175486 3.416128 3.854964 10 H 3.856566 3.416265 2.175862 1.084034 2.148232 11 H 3.337992 3.854398 3.406844 2.157173 1.083114 12 Ag 2.881512 4.181885 4.675754 4.101968 2.767011 13 Ag 5.175121 6.557614 7.201238 6.639524 5.276452 14 Ag 7.572757 8.964893 9.637142 9.043526 7.663952 6 7 8 9 10 6 N 0.000000 7 H 3.909442 0.000000 8 H 2.106884 4.315210 0.000000 9 H 3.398729 2.519762 2.479949 0.000000 10 H 3.403403 2.520209 4.939252 4.332514 0.000000 11 H 2.114694 4.312445 4.211671 4.937659 2.476349 12 Ag 1.854923 5.760669 2.999691 5.029775 4.910543 13 Ag 4.379134 8.286076 4.893139 7.260512 7.392297 14 Ag 6.814675 10.721984 7.184053 9.614983 9.745622 11 12 13 14 11 H 0.000000 12 Ag 2.803813 0.000000 13 Ag 5.084632 2.549539 0.000000 14 Ag 7.356653 4.977472 2.435910 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag3N(1+) Framework group C1[X(C5H5Ag3N)] Deg. of freedom 36 Full point group C1 Rotational constants (GHZ): 5.4916481 0.1441385 0.1404521 Leave Link 202 at Fri May 23 12:04:34 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 656.0425204163 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 12:04:36 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 1993 LenP2D= 9490. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 902 NPtTot= 145928 NUsed= 150016 NTot= 150032 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 12:04:41 2008, MaxMem= 62914560 cpu: 4.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 12:04:42 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+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. Harris En= 4572.24095942957 Leave Link 401 at Fri May 23 12:05:01 2008, MaxMem= 62914560 cpu: 18.0 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 150016 LGW= 150015. Keep R1 integrals in memory in canonical form, NReq= 44955258. 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. Iteration 1 EE= -685.362886848167 Grad=4.545D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.853628868482D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-6.853634489868D+02 DE=-5.62D-04 ILin= 3 X=4.243D-01 Y=-6.853636195604D+02 DE=-7.33D-04 ILin= 4 X=6.000D-01 Y=-6.853637985816D+02 DE=-9.12D-04 ILin= 5 X=8.485D-01 Y=-6.853639274655D+02 DE=-1.04D-03 ILin= 6 X=1.200D+00 Y=-6.853638615059D+02 DE=-9.75D-04 An expanding polynomial of degree 6 produced 0.9445 Iteration 2 EE= -685.363938299677 Delta-E= -0.001051451510 Grad=1.035D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.853639382997D+02 DE= 0.00D+00 ILin= 2 X=9.445D-01 Y=-6.853639251691D+02 DE= 1.31D-05 ILin= 3 X=6.678D-01 Y=-6.853639808105D+02 DE=-4.25D-05 A contracting polynomial of degree 3 produced 0.4474 Iteration 3 EE= -685.363994416194 Delta-E= -0.000056116516 Grad=2.597D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=5.23D-05 Max=1.59D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.24D-05 Max=3.72D-03 LinEq1: Iter= 2 NonCon= 1 RMS=2.46D-05 Max=4.19D-04 LinEq1: Iter= 3 NonCon= 1 RMS=2.06D-05 Max=5.57D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.03D-05 Max=2.35D-04 LinEq1: Iter= 5 NonCon= 1 RMS=7.94D-06 Max=1.78D-04 LinEq1: Iter= 6 NonCon= 1 RMS=3.50D-06 Max=8.17D-05 LinEq1: Iter= 7 NonCon= 1 RMS=1.98D-06 Max=4.11D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.50D-06 Max=2.65D-05 LinEq1: Iter= 9 NonCon= 1 RMS=7.53D-07 Max=1.89D-05 LinEq1: Iter= 10 NonCon= 1 RMS=3.79D-07 Max=6.92D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.74D-07 Max=3.34D-06 LinEq1: Iter= 12 NonCon= 1 RMS=3.90D-08 Max=3.92D-07 LinEq1: Iter= 13 NonCon= 1 RMS=2.52D-08 Max=4.51D-07 LinEq1: Iter= 14 NonCon= 1 RMS=7.05D-09 Max=1.10D-07 LinEq1: Iter= 15 NonCon= 0 RMS=4.41D-09 Max=7.47D-08 Linear equations converged to 8.910D-09 8.910D-08 after 15 iterations. Angle between quadratic step and gradient= 52.17 degrees. ILin= 1 X=0.000D+00 Y=-6.853639944162D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.853640008976D+02 DE=-6.48D-06 ILin= 3 X=1.414D+00 Y=-6.853639997846D+02 DE=-5.37D-06 An expanding polynomial of degree 3 produced 0.9999 Iteration 4 EE= -685.364000897571 Delta-E= -0.000006481377 Grad=7.402D-06 QCNR: CnvC1=7.40D-11 CnvC2=7.40D-10 LinEq1: Iter= 0 NonCon= 1 RMS=5.46D-08 Max=7.01D-07 LinEq1: Iter= 1 NonCon= 1 RMS=3.97D-08 Max=1.03D-06 LinEq1: Iter= 2 NonCon= 1 RMS=2.87D-08 Max=1.31D-06 LinEq1: Iter= 3 NonCon= 1 RMS=1.12D-08 Max=3.97D-07 LinEq1: Iter= 4 NonCon= 1 RMS=6.91D-09 Max=1.90D-07 LinEq1: Iter= 5 NonCon= 1 RMS=4.42D-09 Max=6.70D-08 LinEq1: Iter= 6 NonCon= 1 RMS=2.40D-09 Max=5.45D-08 LinEq1: Iter= 7 NonCon= 1 RMS=1.20D-09 Max=2.10D-08 LinEq1: Iter= 8 NonCon= 1 RMS=6.32D-10 Max=1.35D-08 LinEq1: Iter= 9 NonCon= 1 RMS=3.55D-10 Max=1.15D-08 LinEq1: Iter= 10 NonCon= 1 RMS=1.95D-10 Max=3.66D-09 LinEq1: Iter= 11 NonCon= 1 RMS=8.52D-11 Max=1.62D-09 LinEq1: Iter= 12 NonCon= 1 RMS=5.23D-11 Max=1.28D-09 LinEq1: Iter= 13 NonCon= 0 RMS=2.71D-11 Max=6.37D-10 Linear equations converged to 7.402D-11 7.402D-10 after 13 iterations. Angle between quadratic step and gradient= 67.26 degrees. ILin= 1 X=0.000D+00 Y=-6.853640008976D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.853640008976D+02 DE=-1.05D-11 Iteration 5 EE= -685.364000897581 Delta-E= -0.000000000010 Grad=6.316D-08 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.364000898 a.u. after 5 cycles Convg = 0.6316D-07 42 Fock formations. S**2 = 0.0000 -V/T = 2.6756 Leave Link 508 at Fri May 23 12:11:57 2008, MaxMem= 62914560 cpu: 414.6 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 1993 LenP2D= 9490. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 12:12:05 2008, MaxMem= 62914560 cpu: 6.9 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 12:12:07 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/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. Leave Link 703 at Fri May 23 12:12:50 2008, MaxMem= 62914560 cpu: 42.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.04076917D+00-3.28053873D-06-4.91284769D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006606796 0.000000037 -0.003937421 2 6 0.000268162 0.000000041 0.001588619 3 6 -0.000496547 0.000000017 0.000421192 4 6 0.000429373 0.000000049 0.000674751 5 6 -0.008491559 0.000000092 0.002916043 6 7 -0.000642904 0.000000965 0.122386546 7 1 -0.000015431 -0.000000013 0.000348560 8 1 -0.000129469 -0.000000009 -0.001750828 9 1 -0.000560928 0.000000003 0.000166494 10 1 0.000559944 -0.000000003 0.000210034 11 1 0.000279596 0.000000000 -0.001513359 12 47 0.006228723 -0.000001595 -0.099912132 13 47 -0.003789795 0.000000663 0.015292124 14 47 -0.000245962 -0.000000247 -0.036890622 ------------------------------------------------------------------- Cartesian Forces: Max 0.122386546 RMS 0.025241215 Leave Link 716 at Fri May 23 12:12:51 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.066910593 RMS 0.010274047 Search for a local minimum. Step number 10 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00001. Iteration 1 RMS(Cart)= 0.03962951 RMS(Int)= 0.02611313 Iteration 2 RMS(Cart)= 0.02152549 RMS(Int)= 0.00023992 Iteration 3 RMS(Cart)= 0.00002717 RMS(Int)= 0.00023935 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00023935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64155 0.00202 -0.00025 0.00000 -0.00024 2.64131 R2 2.60413 -0.00657 0.00665 0.00000 0.00666 2.61079 R3 2.04693 0.00101 -0.00013 0.00000 -0.00013 2.04680 R4 2.65782 -0.00051 -0.00148 0.00000 -0.00148 2.65634 R5 2.04844 0.00057 0.00030 0.00000 0.00030 2.04874 R6 2.65813 0.00008 -0.00134 0.00000 -0.00135 2.65678 R7 2.05090 0.00035 0.00018 0.00000 0.00018 2.05108 R8 2.64039 0.00144 -0.00052 0.00000 -0.00053 2.63987 R9 2.04853 0.00059 0.00033 0.00000 0.00033 2.04886 R10 2.61447 -0.00464 0.00974 0.00000 0.00975 2.62422 R11 2.04679 0.00104 -0.00015 0.00000 -0.00015 2.04663 R12 3.50530 0.06691 0.02754 0.00000 0.02870 3.53399 R13 8.27536 0.02465 0.24136 0.00000 0.24066 8.51603 R14 12.87787 0.03062 0.44997 0.00000 0.44949 13.32736 R15 4.81793 -0.03334 0.22980 0.00000 0.23098 5.04891 R16 4.60320 0.00627 0.20902 0.00000 0.20950 4.81270 A1 2.13294 0.00224 0.00325 0.00000 0.00327 2.13620 A2 2.10395 0.00035 -0.00275 0.00000 -0.00275 2.10120 A3 2.04630 -0.00259 -0.00051 0.00000 -0.00051 2.04578 A4 2.08454 -0.00062 0.00227 0.00000 0.00227 2.08681 A5 2.08330 0.00018 -0.00140 0.00000 -0.00140 2.08190 A6 2.11535 0.00044 -0.00087 0.00000 -0.00087 2.11448 A7 2.07501 -0.00177 -0.00162 0.00000 -0.00164 2.07338 A8 2.10410 0.00086 0.00081 0.00000 0.00082 2.10493 A9 2.10407 0.00091 0.00080 0.00000 0.00081 2.10488 A10 2.08344 -0.00077 0.00195 0.00000 0.00194 2.08538 A11 2.11567 0.00046 -0.00076 0.00000 -0.00076 2.11491 A12 2.08408 0.00031 -0.00119 0.00000 -0.00118 2.08289 A13 2.13213 0.00207 0.00295 0.00000 0.00296 2.13509 A14 2.09999 0.00012 -0.00413 0.00000 -0.00414 2.09585 A15 2.05107 -0.00219 0.00118 0.00000 0.00118 2.05224 A16 2.05831 -0.00116 -0.00881 0.00000 -0.00880 2.04952 A17 2.18910 0.00379 0.01658 0.00000 0.01639 2.20549 A18 2.06323 -0.00607 -0.00711 0.00000 -0.00718 2.05605 A19 2.07100 -0.00440 -0.00440 0.00000 -0.00416 2.06684 A20 2.03578 -0.00263 -0.00777 0.00000 -0.00760 2.02818 A21 2.16164 0.00723 0.01592 0.00000 0.01598 2.17762 A22 2.15387 0.00556 0.01321 0.00000 0.01296 2.16683 A23 0.11810 0.00818 0.02098 0.00000 0.02055 0.13865 A24 3.25478 0.01422 0.02147 0.00000 0.02110 3.27587 A25 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D11 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D31 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.066911 0.000450 NO RMS Force 0.010274 0.000300 NO Maximum Displacement 0.406730 0.001800 NO RMS Displacement 0.058905 0.001200 NO Predicted change in Energy=-9.460703D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 12:12:53 2008, MaxMem= 62914560 cpu: 1.5 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015527 -0.000002 0.080240 2 6 0 0.000265 0.000001 1.477877 3 6 0 1.215268 0.000003 2.184763 4 6 0 2.420194 0.000001 1.460385 5 6 0 2.382893 -0.000002 0.063927 6 7 0 1.190095 -0.000004 -0.647168 7 1 0 1.223085 0.000006 3.270122 8 1 0 -0.912739 -0.000003 -0.477856 9 1 0 -0.951067 0.000003 1.997815 10 1 0 3.379168 0.000003 1.966230 11 1 0 3.305207 -0.000003 -0.503784 12 47 0 1.339925 -0.000030 -2.511265 13 47 0 0.878338 0.000014 -5.142858 14 47 0 0.778132 0.000007 -7.687658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397720 0.000000 3 C 2.422477 1.405674 0.000000 4 C 2.772584 2.419992 1.405905 0.000000 5 C 2.367421 2.770590 2.421011 1.396957 0.000000 6 N 1.381568 2.435468 2.832043 2.440271 1.388676 7 H 3.410798 2.169661 1.085387 2.169843 3.409522 8 H 1.083120 2.158348 3.408512 3.855544 3.339867 9 H 2.147417 1.084145 2.174387 3.413830 3.854246 10 H 3.856298 3.414011 2.174907 1.084209 2.147399 11 H 3.341119 3.853520 3.405309 2.154346 1.083032 12 Ag 2.910314 4.208080 4.697683 4.115943 2.778380 13 Ag 5.293883 6.678708 7.335363 6.780866 5.419805 14 Ag 7.805242 9.198483 9.882094 9.294249 7.915953 6 7 8 9 10 6 N 0.000000 7 H 3.917428 0.000000 8 H 2.109638 4.313824 0.000000 9 H 3.403015 2.519067 2.475968 0.000000 10 H 3.409089 2.519689 4.939030 4.330351 0.000000 11 H 2.119966 4.310174 4.218025 4.936990 2.471121 12 Ag 1.870109 5.782568 3.034674 5.057712 4.920008 13 Ag 4.506487 8.420040 4.997019 7.371291 7.536132 14 Ag 7.052533 10.966810 7.405423 9.838624 9.998147 11 12 13 14 11 H 0.000000 12 Ag 2.809326 0.000000 13 Ag 5.235523 2.671768 0.000000 14 Ag 7.615389 5.206789 2.546772 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag3N(1+) Framework group C1[X(C5H5Ag3N)] Deg. of freedom 36 Full point group C1 Rotational constants (GHZ): 5.3711122 0.1356044 0.1322651 Leave Link 202 at Fri May 23 12:12:55 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 643.2948869898 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 12:12:56 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 1986 LenP2D= 9433. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 904 NPtTot= 145928 NUsed= 150025 NTot= 150041 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 12:13:01 2008, MaxMem= 62914560 cpu: 4.6 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 12:13:05 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+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. Harris En= 4587.76571549401 Leave Link 401 at Fri May 23 12:13:23 2008, MaxMem= 62914560 cpu: 17.9 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 150025 LGW= 150024. Keep R1 integrals in memory in canonical form, NReq= 44955267. 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. Iteration 1 EE= -685.374651418889 Grad=3.714D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.853746514189D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-6.853751103515D+02 DE=-4.59D-04 ILin= 3 X=4.243D-01 Y=-6.853752486270D+02 DE=-5.97D-04 ILin= 4 X=6.000D-01 Y=-6.853753924156D+02 DE=-7.41D-04 ILin= 5 X=8.485D-01 Y=-6.853754923464D+02 DE=-8.41D-04 ILin= 6 X=1.200D+00 Y=-6.853754271450D+02 DE=-7.76D-04 An expanding polynomial of degree 6 produced 0.9295 Iteration 2 EE= -685.375498761807 Delta-E= -0.000847342919 Grad=1.026D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.853754987618D+02 DE= 0.00D+00 ILin= 2 X=9.295D-01 Y=-6.853754602357D+02 DE= 3.85D-05 ILin= 3 X=6.572D-01 Y=-6.853755309497D+02 DE=-3.22D-05 A contracting polynomial of degree 3 produced 0.4023 Iteration 3 EE= -685.375552527505 Delta-E= -0.000053765698 Grad=3.204D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=6.40D-05 Max=1.64D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.03D-04 Max=4.20D-03 LinEq1: Iter= 2 NonCon= 1 RMS=4.49D-05 Max=1.44D-03 LinEq1: Iter= 3 NonCon= 1 RMS=2.71D-05 Max=9.02D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.61D-05 Max=3.47D-04 LinEq1: Iter= 5 NonCon= 1 RMS=9.83D-06 Max=2.36D-04 LinEq1: Iter= 6 NonCon= 1 RMS=3.19D-06 Max=7.80D-05 LinEq1: Iter= 7 NonCon= 1 RMS=2.01D-06 Max=5.67D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.39D-06 Max=2.56D-05 LinEq1: Iter= 9 NonCon= 1 RMS=5.63D-07 Max=1.66D-05 LinEq1: Iter= 10 NonCon= 1 RMS=2.69D-07 Max=6.26D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.48D-07 Max=2.14D-06 LinEq1: Iter= 12 NonCon= 1 RMS=5.01D-08 Max=8.05D-07 LinEq1: Iter= 13 NonCon= 1 RMS=2.33D-08 Max=4.55D-07 LinEq1: Iter= 14 NonCon= 1 RMS=4.80D-09 Max=1.12D-07 LinEq1: Iter= 15 NonCon= 0 RMS=1.56D-09 Max=2.42D-08 Linear equations converged to 8.910D-09 8.910D-08 after 15 iterations. Angle between quadratic step and gradient= 51.01 degrees. ILin= 1 X=0.000D+00 Y=-6.853755525275D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.853755611863D+02 DE=-8.66D-06 ILin= 3 X=1.414D+00 Y=-6.853755596984D+02 DE=-7.17D-06 An expanding polynomial of degree 3 produced 0.9998 Iteration 4 EE= -685.375561186340 Delta-E= -0.000008658835 Grad=7.893D-06 QCNR: CnvC1=7.89D-11 CnvC2=7.89D-10 LinEq1: Iter= 0 NonCon= 1 RMS=7.11D-08 Max=1.27D-06 LinEq1: Iter= 1 NonCon= 1 RMS=5.73D-08 Max=1.60D-06 LinEq1: Iter= 2 NonCon= 1 RMS=4.69D-08 Max=1.31D-06 LinEq1: Iter= 3 NonCon= 1 RMS=2.23D-08 Max=7.43D-07 LinEq1: Iter= 4 NonCon= 1 RMS=2.10D-08 Max=5.60D-07 LinEq1: Iter= 5 NonCon= 1 RMS=7.50D-09 Max=2.14D-07 LinEq1: Iter= 6 NonCon= 1 RMS=4.79D-09 Max=1.04D-07 LinEq1: Iter= 7 NonCon= 1 RMS=2.12D-09 Max=5.38D-08 LinEq1: Iter= 8 NonCon= 1 RMS=1.66D-09 Max=5.07D-08 LinEq1: Iter= 9 NonCon= 1 RMS=7.48D-10 Max=1.22D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.88D-10 Max=4.55D-09 LinEq1: Iter= 11 NonCon= 1 RMS=1.15D-10 Max=3.44D-09 LinEq1: Iter= 12 NonCon= 0 RMS=2.94D-11 Max=6.61D-10 Linear equations converged to 7.893D-11 7.893D-10 after 12 iterations. Angle between quadratic step and gradient= 67.54 degrees. ILin= 1 X=0.000D+00 Y=-6.853755611863D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.853755611864D+02 DE=-1.50D-11 Iteration 5 EE= -685.375561186355 Delta-E= -0.000000000015 Grad=7.805D-08 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.375561186 a.u. after 5 cycles Convg = 0.7805D-07 41 Fock formations. S**2 = 0.0000 -V/T = 2.6759 Leave Link 508 at Fri May 23 12:20:06 2008, MaxMem= 62914560 cpu: 400.9 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 1986 LenP2D= 9433. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 12:20:14 2008, MaxMem= 62914560 cpu: 6.8 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 12:20:14 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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. Leave Link 703 at Fri May 23 12:20:57 2008, MaxMem= 62914560 cpu: 41.6 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.04680261D+00-5.31325829D-06-4.97894557D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008217525 0.000000020 -0.006993209 2 6 -0.000215070 0.000000050 0.001660492 3 6 -0.000605390 0.000000019 0.000607330 4 6 0.000993729 0.000000063 0.000529436 5 6 -0.010902065 0.000000095 0.000553319 6 7 -0.000220763 0.000001053 0.118092578 7 1 -0.000026423 -0.000000016 0.000264569 8 1 -0.000059035 -0.000000014 -0.002090448 9 1 -0.000526409 0.000000005 0.000047579 10 1 0.000513144 -0.000000004 0.000104617 11 1 0.000152795 -0.000000004 -0.002006943 12 47 0.004577949 -0.000001491 -0.103355391 13 47 -0.002502498 0.000000423 0.007602294 14 47 0.000602511 -0.000000200 -0.015016224 ------------------------------------------------------------------- Cartesian Forces: Max 0.118092578 RMS 0.024489335 Leave Link 716 at Fri May 23 12:20:57 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.068422186 RMS 0.010098448 Search for a local minimum. Step number 11 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00001. Iteration 1 RMS(Cart)= 0.03967476 RMS(Int)= 0.02611164 Iteration 2 RMS(Cart)= 0.02159511 RMS(Int)= 0.00023529 Iteration 3 RMS(Cart)= 0.00003364 RMS(Int)= 0.00023434 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00023434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64131 0.00196 -0.00024 0.00000 -0.00024 2.64106 R2 2.61079 -0.00977 0.00666 0.00000 0.00667 2.61745 R3 2.04680 0.00113 -0.00013 0.00000 -0.00013 2.04667 R4 2.65634 -0.00017 -0.00148 0.00000 -0.00149 2.65485 R5 2.04874 0.00049 0.00030 0.00000 0.00030 2.04904 R6 2.65678 0.00058 -0.00135 0.00000 -0.00136 2.65541 R7 2.05108 0.00026 0.00018 0.00000 0.00018 2.05126 R8 2.63987 0.00130 -0.00053 0.00000 -0.00053 2.63934 R9 2.04886 0.00050 0.00033 0.00000 0.00033 2.04919 R10 2.62422 -0.00830 0.00975 0.00000 0.00976 2.63398 R11 2.04663 0.00118 -0.00015 0.00000 -0.00015 2.04648 R12 3.53399 0.06842 0.02870 0.00000 0.02981 3.56380 R13 8.51603 0.02384 0.24067 0.00000 0.24002 8.75605 R14 13.32736 0.01920 0.44949 0.00000 0.44900 13.77636 R15 5.04891 -0.03545 0.23098 0.00000 0.23212 5.28103 R16 4.81270 -0.00419 0.20950 0.00000 0.20999 5.02269 A1 2.13620 0.00203 0.00327 0.00000 0.00328 2.13948 A2 2.10120 0.00079 -0.00275 0.00000 -0.00276 2.09844 A3 2.04578 -0.00282 -0.00051 0.00000 -0.00052 2.04526 A4 2.08681 -0.00120 0.00227 0.00000 0.00226 2.08907 A5 2.08190 0.00038 -0.00140 0.00000 -0.00140 2.08050 A6 2.11448 0.00082 -0.00087 0.00000 -0.00086 2.11362 A7 2.07338 -0.00206 -0.00164 0.00000 -0.00165 2.07172 A8 2.10493 0.00099 0.00082 0.00000 0.00083 2.10576 A9 2.10488 0.00107 0.00081 0.00000 0.00082 2.10570 A10 2.08538 -0.00132 0.00194 0.00000 0.00193 2.08731 A11 2.11491 0.00080 -0.00076 0.00000 -0.00075 2.11416 A12 2.08289 0.00052 -0.00118 0.00000 -0.00118 2.08172 A13 2.13509 0.00193 0.00296 0.00000 0.00297 2.13806 A14 2.09585 0.00070 -0.00414 0.00000 -0.00414 2.09171 A15 2.05224 -0.00263 0.00118 0.00000 0.00117 2.05342 A16 2.04952 0.00062 -0.00880 0.00000 -0.00878 2.04073 A17 2.20549 0.00128 0.01639 0.00000 0.01617 2.22166 A18 2.05605 -0.00669 -0.00718 0.00000 -0.00722 2.04883 A19 2.06684 -0.00495 -0.00416 0.00000 -0.00392 2.06292 A20 2.02818 -0.00190 -0.00760 0.00000 -0.00739 2.02079 A21 2.17762 0.00607 0.01598 0.00000 0.01601 2.19363 A22 2.16683 0.00433 0.01296 0.00000 0.01271 2.17954 A23 0.13865 0.00623 0.02055 0.00000 0.02009 0.15875 A24 3.27587 0.01318 0.02110 0.00000 0.02069 3.29656 A25 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D11 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D27 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D31 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D32 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 Item Value Threshold Converged? Maximum Force 0.068422 0.000450 NO RMS Force 0.010098 0.000300 NO Maximum Displacement 0.406179 0.001800 NO RMS Displacement 0.058829 0.001200 NO Predicted change in Energy=-3.687156D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 12:20:59 2008, MaxMem= 62914560 cpu: 1.6 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021480 -0.000002 0.102515 2 6 0 0.001423 0.000002 1.499962 3 6 0 1.211700 0.000004 2.213355 4 6 0 2.418924 0.000002 1.494221 5 6 0 2.389967 -0.000002 0.097843 6 7 0 1.199160 -0.000005 -0.626569 7 1 0 1.214238 0.000007 3.298834 8 1 0 -0.906350 -0.000004 -0.456171 9 1 0 -0.952549 0.000003 2.015375 10 1 0 3.375617 0.000003 2.004737 11 1 0 3.317904 -0.000003 -0.460472 12 47 0 1.380924 -0.000035 -2.503673 13 47 0 0.845952 0.000017 -5.246588 14 47 0 0.745902 0.000009 -7.902599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397591 0.000000 3 C 2.423276 1.404884 0.000000 4 C 2.772108 2.417508 1.405184 0.000000 5 C 2.368491 2.769672 2.421508 1.396678 0.000000 6 N 1.385097 2.440637 2.839952 2.446543 1.393842 7 H 3.411617 2.169530 1.085482 2.169769 3.410085 8 H 1.083051 2.156504 3.407713 3.855058 3.342550 9 H 2.146572 1.084303 2.173286 3.411515 3.853485 10 H 3.855993 3.411742 2.173950 1.084384 2.146567 11 H 3.344153 3.852576 3.403739 2.151508 1.082950 12 Ag 2.939439 4.234633 4.720062 4.130448 2.790350 13 Ag 5.412269 6.799204 7.468904 6.921903 5.562996 14 Ag 8.037825 9.431988 10.126672 9.544591 8.167620 6 7 8 9 10 6 N 0.000000 7 H 3.925432 0.000000 8 H 2.112394 4.312419 0.000000 9 H 3.407305 2.518379 2.471978 0.000000 10 H 3.414782 2.519175 4.938756 4.328179 0.000000 11 H 2.125244 4.307875 4.224256 4.936252 2.465884 12 Ag 1.885883 5.804901 3.069835 5.085951 4.929966 13 Ag 4.633501 8.553355 5.100849 7.481358 7.679904 14 Ag 7.290133 11.211219 7.627531 10.062353 10.250400 11 12 13 14 11 H 0.000000 12 Ag 2.815415 0.000000 13 Ag 5.386785 2.794598 0.000000 14 Ag 7.874036 5.436143 2.657894 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag3N(1+) Framework group C1[X(C5H5Ag3N)] Deg. of freedom 36 Full point group C1 Rotational constants (GHZ): 5.2341101 0.1277843 0.1247389 Leave Link 202 at Fri May 23 12:21:02 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 631.4123946629 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 12:21:02 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 1976 LenP2D= 9362. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 905 NPtTot= 145928 NUsed= 150030 NTot= 150046 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 12:21:07 2008, MaxMem= 62914560 cpu: 4.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 12:21:08 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+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. Harris En= 4602.14774742154 Leave Link 401 at Fri May 23 12:21:26 2008, MaxMem= 62914560 cpu: 17.7 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 150030 LGW= 150029. Keep R1 integrals in memory in canonical form, NReq= 44955272. 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. Iteration 1 EE= -685.379807904216 Grad=3.128D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.853798079042D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-6.853801871429D+02 DE=-3.79D-04 ILin= 3 X=4.243D-01 Y=-6.853803000137D+02 DE=-4.92D-04 ILin= 4 X=6.000D-01 Y=-6.853804154728D+02 DE=-6.08D-04 ILin= 5 X=8.485D-01 Y=-6.853804905220D+02 DE=-6.83D-04 ILin= 6 X=1.200D+00 Y=-6.853804204555D+02 DE=-6.13D-04 An expanding polynomial of degree 6 produced 0.9049 Iteration 2 EE= -685.380493175340 Delta-E= -0.000685271124 Grad=1.079D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.853804931753D+02 DE= 0.00D+00 ILin= 2 X=9.049D-01 Y=-6.853804346385D+02 DE= 5.85D-05 ILin= 3 X=6.398D-01 Y=-6.853805205296D+02 DE=-2.74D-05 A contracting polynomial of degree 3 produced 0.3727 Iteration 3 EE= -685.380549476436 Delta-E= -0.000056301096 Grad=3.524D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=6.34D-05 Max=1.39D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.04D-04 Max=4.26D-03 LinEq1: Iter= 2 NonCon= 1 RMS=6.22D-05 Max=2.36D-03 LinEq1: Iter= 3 NonCon= 1 RMS=3.19D-05 Max=1.10D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.26D-05 Max=3.96D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.07D-05 Max=2.72D-04 LinEq1: Iter= 6 NonCon= 1 RMS=2.95D-06 Max=6.07D-05 LinEq1: Iter= 7 NonCon= 1 RMS=1.82D-06 Max=4.38D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.05D-06 Max=2.90D-05 LinEq1: Iter= 9 NonCon= 1 RMS=6.59D-07 Max=1.92D-05 LinEq1: Iter= 10 NonCon= 1 RMS=2.27D-07 Max=3.50D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.15D-07 Max=1.93D-06 LinEq1: Iter= 12 NonCon= 1 RMS=1.76D-08 Max=2.45D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.32D-08 Max=2.73D-07 LinEq1: Iter= 14 NonCon= 1 RMS=4.56D-09 Max=1.02D-07 LinEq1: Iter= 15 NonCon= 0 RMS=2.38D-09 Max=5.21D-08 Linear equations converged to 8.910D-09 8.910D-08 after 15 iterations. Angle between quadratic step and gradient= 50.23 degrees. ILin= 1 X=0.000D+00 Y=-6.853805494764D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.853805599372D+02 DE=-1.05D-05 ILin= 3 X=1.414D+00 Y=-6.853805581389D+02 DE=-8.66D-06 An expanding polynomial of degree 3 produced 0.9997 Iteration 4 EE= -685.380559937210 Delta-E= -0.000010460774 Grad=6.821D-06 QCNR: CnvC1=6.82D-11 CnvC2=6.82D-10 LinEq1: Iter= 0 NonCon= 1 RMS=7.59D-08 Max=1.77D-06 LinEq1: Iter= 1 NonCon= 1 RMS=6.01D-08 Max=1.71D-06 LinEq1: Iter= 2 NonCon= 1 RMS=5.39D-08 Max=1.57D-06 LinEq1: Iter= 3 NonCon= 1 RMS=2.90D-08 Max=1.10D-06 LinEq1: Iter= 4 NonCon= 1 RMS=2.41D-08 Max=4.98D-07 LinEq1: Iter= 5 NonCon= 1 RMS=9.23D-09 Max=1.32D-07 LinEq1: Iter= 6 NonCon= 1 RMS=6.28D-09 Max=1.75D-07 LinEq1: Iter= 7 NonCon= 1 RMS=1.52D-09 Max=4.50D-08 LinEq1: Iter= 8 NonCon= 1 RMS=1.29D-09 Max=3.85D-08 LinEq1: Iter= 9 NonCon= 1 RMS=5.21D-10 Max=1.00D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.20D-10 Max=5.80D-09 LinEq1: Iter= 11 NonCon= 1 RMS=8.03D-11 Max=1.63D-09 LinEq1: Iter= 12 NonCon= 1 RMS=3.96D-11 Max=1.07D-09 LinEq1: Iter= 13 NonCon= 0 RMS=2.17D-11 Max=4.26D-10 Linear equations converged to 6.821D-11 6.821D-10 after 13 iterations. Angle between quadratic step and gradient= 64.04 degrees. ILin= 1 X=0.000D+00 Y=-6.853805599372D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.853805599372D+02 DE=-1.57D-11 Iteration 5 EE= -685.380559937225 Delta-E= -0.000000000016 Grad=8.863D-08 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.380559937 a.u. after 5 cycles Convg = 0.8863D-07 42 Fock formations. S**2 = 0.0000 -V/T = 2.6761 Leave Link 508 at Fri May 23 12:28:14 2008, MaxMem= 62914560 cpu: 405.3 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 1976 LenP2D= 9362. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 12:28:20 2008, MaxMem= 62914560 cpu: 6.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 12:28:21 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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. Leave Link 703 at Fri May 23 12:29:03 2008, MaxMem= 62914560 cpu: 41.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.05653001D+00-7.79427070D-06-5.03898012D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009779783 -0.000000003 -0.009964517 2 6 -0.000706373 0.000000059 0.001732475 3 6 -0.000713060 0.000000021 0.000806295 4 6 0.001558840 0.000000077 0.000401726 5 6 -0.013183109 0.000000092 -0.001836835 6 7 0.000368690 0.000001115 0.114061789 7 1 -0.000036273 -0.000000019 0.000178932 8 1 0.000009825 -0.000000020 -0.002418385 9 1 -0.000492332 0.000000007 -0.000071492 10 1 0.000468844 -0.000000005 -0.000000602 11 1 0.000035291 -0.000000009 -0.002507566 12 47 0.003223631 -0.000001385 -0.101096970 13 47 -0.001384004 0.000000225 0.001919178 14 47 0.001070247 -0.000000156 -0.001204028 ------------------------------------------------------------------- Cartesian Forces: Max 0.114061789 RMS 0.023725315 Leave Link 716 at Fri May 23 12:29:05 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.066678936 RMS 0.009854176 Search for a local minimum. Step number 12 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 Eigenvalues --- 0.01397 0.01983 0.01990 0.01995 0.01997 Eigenvalues --- 0.02085 0.02147 0.02171 0.02194 0.02244 Eigenvalues --- 0.02244 0.07574 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16015 0.20020 0.22000 0.22003 Eigenvalues --- 0.22831 0.24190 0.24935 0.25037 0.35192 Eigenvalues --- 0.35251 0.35251 0.35305 0.35306 0.40840 Eigenvalues --- 0.41651 0.44387 0.44611 0.51542 0.52586 Eigenvalues --- 11.955871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.69819856D-02. Quartic linear search produced a step of 0.83954. Iteration 1 RMS(Cart)= 0.03186432 RMS(Int)= 0.05100771 Iteration 2 RMS(Cart)= 0.03600652 RMS(Int)= 0.01052570 Iteration 3 RMS(Cart)= 0.00941205 RMS(Int)= 0.00006746 Iteration 4 RMS(Cart)= 0.00000886 RMS(Int)= 0.00006731 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64106 0.00192 -0.00020 0.00250 0.00230 2.64336 R2 2.61745 -0.01288 0.00560 -0.03563 -0.03001 2.58744 R3 2.04667 0.00124 -0.00011 0.00298 0.00287 2.04954 R4 2.65485 0.00019 -0.00125 0.00489 0.00361 2.65846 R5 2.04904 0.00040 0.00025 0.00000 0.00025 2.04929 R6 2.65541 0.00109 -0.00114 0.00678 0.00562 2.66103 R7 2.05126 0.00018 0.00015 -0.00029 -0.00014 2.05112 R8 2.63934 0.00117 -0.00044 0.00118 0.00073 2.64007 R9 2.04919 0.00041 0.00028 -0.00002 0.00026 2.04945 R10 2.63398 -0.01188 0.00819 -0.03881 -0.03059 2.60339 R11 2.04648 0.00132 -0.00013 0.00328 0.00315 2.04962 R12 3.56380 0.06668 0.02503 0.44931 0.47458 4.03838 R13 8.75605 0.02273 0.20151 0.24759 0.44903 9.20507 R14 13.77636 0.01166 0.37695 0.05341 0.43019 14.20654 R15 5.28103 -0.03507 0.19487 -0.21395 -0.01884 5.26219 R16 5.02269 -0.01047 0.17630 -0.19458 -0.01811 5.00458 A1 2.13948 0.00180 0.00275 -0.00333 -0.00055 2.13893 A2 2.09844 0.00123 -0.00232 0.01314 0.01081 2.10924 A3 2.04526 -0.00303 -0.00044 -0.00980 -0.01025 2.03501 A4 2.08907 -0.00178 0.00190 -0.00779 -0.00591 2.08316 A5 2.08050 0.00058 -0.00117 0.00200 0.00084 2.08134 A6 2.11362 0.00120 -0.00073 0.00579 0.00508 2.11869 A7 2.07172 -0.00233 -0.00139 -0.00070 -0.00213 2.06960 A8 2.10576 0.00112 0.00070 0.00009 0.00081 2.10657 A9 2.10570 0.00121 0.00069 0.00060 0.00132 2.10702 A10 2.08731 -0.00186 0.00162 -0.00753 -0.00593 2.08138 A11 2.11416 0.00115 -0.00063 0.00522 0.00460 2.11876 A12 2.08172 0.00071 -0.00099 0.00231 0.00133 2.08305 A13 2.13806 0.00178 0.00249 -0.00263 -0.00012 2.13794 A14 2.09171 0.00128 -0.00348 0.01562 0.01214 2.10385 A15 2.05342 -0.00307 0.00098 -0.01299 -0.01202 2.04140 A16 2.04073 0.00238 -0.00738 0.02199 0.01464 2.05537 A17 2.22166 -0.00108 0.01358 -0.03844 -0.02488 2.19678 A18 2.04883 -0.00724 -0.00606 -0.00969 -0.01590 2.03293 A19 2.06292 -0.00553 -0.00329 -0.01139 -0.01456 2.04836 A20 2.02079 -0.00130 -0.00620 0.01645 0.01024 2.03103 A21 2.19363 0.00487 0.01344 -0.01230 0.00126 2.19489 A22 2.17954 0.00315 0.01067 -0.01059 -0.00008 2.17945 A23 0.15875 0.00445 0.01687 -0.02705 -0.01032 0.14842 A24 3.29656 0.01191 0.01737 -0.00281 0.01438 3.31094 A25 3.14161 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14158 0.00000 0.00000 0.00000 0.00000 3.14157 D7 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D11 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D12 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D27 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D31 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D32 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 Item Value Threshold Converged? Maximum Force 0.066679 0.000450 NO RMS Force 0.009854 0.000300 NO Maximum Displacement 0.352536 0.001800 NO RMS Displacement 0.075785 0.001200 NO Predicted change in Energy=-3.223637D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 12:29:12 2008, MaxMem= 62914560 cpu: 2.8 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037660 -0.000004 0.145713 2 6 0 0.001256 0.000003 1.544046 3 6 0 1.209043 0.000006 2.265382 4 6 0 2.421432 0.000003 1.549130 5 6 0 2.389263 -0.000003 0.152434 6 7 0 1.210563 -0.000007 -0.560723 7 1 0 1.206206 0.000011 3.350785 8 1 0 -0.878659 -0.000006 -0.434501 9 1 0 -0.958364 0.000005 2.049152 10 1 0 3.378737 0.000006 2.058787 11 1 0 3.310459 -0.000004 -0.420091 12 47 0 1.389609 -0.000051 -2.690227 13 47 0 0.821397 0.000017 -5.416268 14 47 0 0.725686 0.000018 -8.062849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398806 0.000000 3 C 2.421804 1.406796 0.000000 4 C 2.766216 2.420181 1.408157 0.000000 5 C 2.351612 2.763902 2.420220 1.397066 0.000000 6 N 1.369216 2.427442 2.826105 2.432629 1.377653 7 H 3.411449 2.171684 1.085407 2.173186 3.410142 8 H 1.084568 2.165387 3.412898 3.850376 3.320211 9 H 2.148288 1.084437 2.178166 3.416584 3.847615 10 H 3.850020 3.416480 2.179508 1.084520 2.147846 11 H 3.321348 3.848202 3.409944 2.160602 1.084615 12 Ag 3.141707 4.456074 4.958898 4.363119 3.013309 13 Ag 5.616928 7.008466 7.691425 7.146809 5.785209 14 Ag 8.237346 9.634170 10.339535 9.760415 8.382026 6 7 8 9 10 6 N 0.000000 7 H 3.911510 0.000000 8 H 2.093031 4.321465 0.000000 9 H 3.393477 2.525790 2.484932 0.000000 10 H 3.400414 2.527677 4.933752 4.337112 0.000000 11 H 2.104601 4.318262 4.189143 4.931532 2.479818 12 Ag 2.137018 6.043796 3.198959 5.289111 5.148764 13 Ag 4.871115 8.775494 5.263856 7.674636 7.900407 14 Ag 7.517779 11.423745 7.795230 10.251272 10.463565 11 12 13 14 11 H 0.000000 12 Ag 2.973749 0.000000 13 Ag 5.581864 2.784629 0.000000 14 Ag 8.068011 5.413489 2.648311 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag3N(1+) Framework group C1[X(C5H5Ag3N)] Deg. of freedom 36 Full point group C1 Rotational constants (GHZ): 5.1822244 0.1228152 0.1199720 Leave Link 202 at Fri May 23 12:29:15 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 618.9226796183 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 12:29:19 2008, MaxMem= 62914560 cpu: 0.7 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 1968 LenP2D= 9246. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 906 NPtTot= 145928 NUsed= 150034 NTot= 150050 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 12:29:24 2008, MaxMem= 62914560 cpu: 4.2 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 12:29:25 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+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. Harris En= 4611.26513413332 Leave Link 401 at Fri May 23 12:29:43 2008, MaxMem= 62914560 cpu: 17.5 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 150034 LGW= 150033. Keep R1 integrals in memory in canonical form, NReq= 44955276. 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. Iteration 1 EE= -685.396649178389 Grad=9.064D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.853966491784D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-6.854004471480D+02 DE=-3.80D-03 ILin= 3 X=4.243D-01 Y=-6.854015331835D+02 DE=-4.88D-03 ILin= 4 X=6.000D-01 Y=-6.854025896473D+02 DE=-5.94D-03 ILin= 5 X=8.485D-01 Y=-6.854031387994D+02 DE=-6.49D-03 ILin= 6 X=1.200D+00 Y=-6.854020643707D+02 DE=-5.42D-03 An expanding polynomial of degree 6 produced 0.8490 Iteration 2 EE= -685.403138801012 Delta-E= -0.006489622623 Grad=4.339D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.854031388010D+02 DE= 0.00D+00 ILin= 2 X=8.490D-01 Y=-6.854024906661D+02 DE= 6.48D-04 ILin= 3 X=6.003D-01 Y=-6.854037170483D+02 DE=-5.78D-04 A contracting polynomial of degree 3 produced 0.3695 Iteration 3 EE= -685.404087714563 Delta-E= -0.000948913551 Grad=1.332D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.854040877146D+02 DE= 0.00D+00 ILin= 2 X=3.695D-01 Y=-6.854041976669D+02 DE=-1.10D-04 ILin= 3 X=5.226D-01 Y=-6.854042168814D+02 DE=-1.29D-04 ILin= 4 X=7.390D-01 Y=-6.854042177144D+02 DE=-1.30D-04 ILin= 5 X=1.045D+00 Y=-6.854041661915D+02 DE=-7.85D-05 An expanding polynomial of degree 5 produced 0.6366 Iteration 4 EE= -685.404221167187 Delta-E= -0.000133452623 Grad=7.394D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=2.06D-04 Max=6.18D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.28D-04 Max=6.81D-03 LinEq1: Iter= 2 NonCon= 1 RMS=1.78D-04 Max=9.08D-03 LinEq1: Iter= 3 NonCon= 1 RMS=5.54D-05 Max=1.51D-03 LinEq1: Iter= 4 NonCon= 1 RMS=3.50D-05 Max=5.19D-04 LinEq1: Iter= 5 NonCon= 1 RMS=7.37D-06 Max=1.80D-04 LinEq1: Iter= 6 NonCon= 1 RMS=5.85D-06 Max=1.21D-04 LinEq1: Iter= 7 NonCon= 1 RMS=2.44D-06 Max=8.41D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.31D-06 Max=2.43D-05 LinEq1: Iter= 9 NonCon= 1 RMS=4.73D-07 Max=9.08D-06 LinEq1: Iter= 10 NonCon= 1 RMS=2.44D-07 Max=6.10D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.36D-07 Max=2.32D-06 LinEq1: Iter= 12 NonCon= 1 RMS=5.53D-08 Max=1.39D-06 LinEq1: Iter= 13 NonCon= 1 RMS=1.06D-08 Max=2.55D-07 LinEq1: Iter= 14 NonCon= 1 RMS=3.79D-09 Max=9.04D-08 LinEq1: Iter= 15 NonCon= 0 RMS=1.83D-09 Max=2.86D-08 Linear equations converged to 8.910D-09 8.910D-08 after 15 iterations. Angle between quadratic step and gradient= 54.48 degrees. ILin= 1 X=0.000D+00 Y=-6.854042211672D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854042755938D+02 DE=-5.44D-05 ILin= 3 X=1.414D+00 Y=-6.854042663634D+02 DE=-4.52D-05 An expanding polynomial of degree 3 produced 1.0017 Iteration 5 EE= -685.404275593924 Delta-E= -0.000054426738 Grad=4.020D-05 QCNR: CnvC1=4.02D-10 CnvC2=4.02D-09 LinEq1: Iter= 0 NonCon= 1 RMS=9.93D-07 Max=3.88D-05 LinEq1: Iter= 1 NonCon= 1 RMS=1.46D-06 Max=6.23D-05 LinEq1: Iter= 2 NonCon= 1 RMS=7.15D-07 Max=1.32D-05 LinEq1: Iter= 3 NonCon= 1 RMS=3.39D-07 Max=1.06D-05 LinEq1: Iter= 4 NonCon= 1 RMS=2.66D-07 Max=5.12D-06 LinEq1: Iter= 5 NonCon= 1 RMS=1.21D-07 Max=2.50D-06 LinEq1: Iter= 6 NonCon= 1 RMS=4.19D-08 Max=6.89D-07 LinEq1: Iter= 7 NonCon= 1 RMS=2.25D-08 Max=4.25D-07 LinEq1: Iter= 8 NonCon= 1 RMS=8.49D-09 Max=2.08D-07 LinEq1: Iter= 9 NonCon= 1 RMS=6.08D-09 Max=1.41D-07 LinEq1: Iter= 10 NonCon= 1 RMS=3.33D-09 Max=1.18D-07 LinEq1: Iter= 11 NonCon= 1 RMS=1.58D-09 Max=4.09D-08 LinEq1: Iter= 12 NonCon= 1 RMS=9.61D-10 Max=1.78D-08 LinEq1: Iter= 13 NonCon= 1 RMS=2.55D-10 Max=6.09D-09 LinEq1: Iter= 14 NonCon= 0 RMS=9.32D-11 Max=1.70D-09 Linear equations converged to 4.020D-10 4.020D-09 after 14 iterations. Angle between quadratic step and gradient= 56.74 degrees. ILin= 1 X=0.000D+00 Y=-6.854042755939D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854042755954D+02 DE=-1.52D-09 Iteration 6 EE= -685.404275595449 Delta-E= -0.000000001525 Grad=5.011D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.404275595 a.u. after 6 cycles Convg = 0.5011D-06 48 Fock formations. S**2 = 0.0000 -V/T = 2.6764 Leave Link 508 at Fri May 23 12:37:17 2008, MaxMem= 62914560 cpu: 452.4 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 1968 LenP2D= 9246. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 12:37:24 2008, MaxMem= 62914560 cpu: 6.0 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 12:37:25 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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. Leave Link 703 at Fri May 23 12:38:06 2008, MaxMem= 62914560 cpu: 40.2 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.03935373D+00-1.05280248D-05-5.58459811D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000239180 -0.000000061 -0.009079359 2 6 -0.000021046 0.000000089 0.002662732 3 6 -0.000053361 0.000000014 -0.001087541 4 6 -0.000039918 0.000000111 0.002424343 5 6 -0.004351177 0.000000008 -0.005670738 6 7 0.006937130 -0.000000050 0.021662961 7 1 0.000028305 -0.000000024 0.000206537 8 1 -0.000238667 -0.000000041 -0.000003883 9 1 -0.000150054 0.000000010 0.000288120 10 1 0.000117851 0.000000000 0.000337226 11 1 0.000062535 -0.000000047 -0.000276446 12 47 -0.002253896 -0.000000058 -0.012486468 13 47 -0.001264537 0.000000206 0.003509763 14 47 0.000987655 -0.000000157 -0.002487248 ------------------------------------------------------------------- Cartesian Forces: Max 0.021662961 RMS 0.004492401 Leave Link 716 at Fri May 23 12:38:06 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006693357 RMS 0.001777479 Search for a local minimum. Step number 13 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 Trust test= 7.36D-01 RLast= 7.85D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01260 0.01983 0.01990 0.01995 0.01997 Eigenvalues --- 0.02086 0.02145 0.02170 0.02195 0.02244 Eigenvalues --- 0.02244 0.10699 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16035 0.20417 0.21990 0.22000 Eigenvalues --- 0.22262 0.24425 0.24822 0.24985 0.35191 Eigenvalues --- 0.35249 0.35251 0.35305 0.35305 0.40825 Eigenvalues --- 0.41609 0.44387 0.44605 0.51188 0.52614 Eigenvalues --- 11.984601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.78152325D-03. Quartic linear search produced a step of 0.34667. Iteration 1 RMS(Cart)= 0.03672226 RMS(Int)= 0.03030767 Iteration 2 RMS(Cart)= 0.02807048 RMS(Int)= 0.00017869 Iteration 3 RMS(Cart)= 0.00024957 RMS(Int)= 0.00013080 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64336 0.00246 0.00080 0.00614 0.00693 2.65030 R2 2.58744 -0.00333 -0.01040 -0.00117 -0.01155 2.57589 R3 2.04954 0.00020 0.00099 0.00000 0.00099 2.05053 R4 2.65846 -0.00021 0.00125 -0.00073 0.00050 2.65896 R5 2.04929 0.00026 0.00009 0.00078 0.00086 2.05015 R6 2.66103 -0.00014 0.00195 -0.00088 0.00104 2.66207 R7 2.05112 0.00021 -0.00005 0.00063 0.00058 2.05170 R8 2.64007 0.00237 0.00025 0.00567 0.00592 2.64599 R9 2.04945 0.00027 0.00009 0.00079 0.00088 2.05033 R10 2.60339 -0.00550 -0.01061 -0.00544 -0.01603 2.58736 R11 2.04962 0.00020 0.00109 -0.00002 0.00107 2.05070 R12 4.03838 0.00669 0.16452 -0.00814 0.15646 4.19484 R13 9.20507 0.00251 0.15566 0.16508 0.32133 9.52640 R14 14.20654 0.00210 0.14913 0.31206 0.46054 14.66708 R15 5.26219 -0.00554 -0.00653 0.16754 0.16108 5.42327 R16 5.00458 0.00034 -0.00628 0.15134 0.14572 5.15030 A1 2.13893 -0.00098 -0.00019 -0.00639 -0.00656 2.13237 A2 2.10924 0.00036 0.00375 -0.00025 0.00348 2.11273 A3 2.03501 0.00062 -0.00355 0.00664 0.00308 2.03809 A4 2.08316 -0.00083 -0.00205 -0.00125 -0.00331 2.07985 A5 2.08134 0.00061 0.00029 0.00211 0.00240 2.08374 A6 2.11869 0.00021 0.00176 -0.00086 0.00091 2.11960 A7 2.06960 0.00015 -0.00074 0.00387 0.00309 2.07269 A8 2.10657 -0.00003 0.00028 -0.00157 -0.00127 2.10530 A9 2.10702 -0.00012 0.00046 -0.00230 -0.00183 2.10519 A10 2.08138 -0.00061 -0.00206 -0.00096 -0.00304 2.07834 A11 2.11876 0.00007 0.00159 -0.00128 0.00032 2.11908 A12 2.08305 0.00054 0.00046 0.00225 0.00272 2.08576 A13 2.13794 -0.00067 -0.00004 -0.00541 -0.00543 2.13251 A14 2.10385 0.00055 0.00421 0.00168 0.00587 2.10972 A15 2.04140 0.00012 -0.00417 0.00373 -0.00044 2.04095 A16 2.05537 0.00293 0.00508 0.01014 0.01524 2.07061 A17 2.19678 -0.00498 -0.00862 -0.02069 -0.02932 2.16747 A18 2.03293 -0.00358 -0.00551 -0.01719 -0.02272 2.01020 A19 2.04836 -0.00171 -0.00505 -0.00648 -0.01154 2.03682 A20 2.03103 0.00205 0.00355 0.01055 0.01408 2.04511 A21 2.19489 0.00064 0.00044 0.00705 0.00748 2.20237 A22 2.17945 -0.00123 -0.00003 -0.00367 -0.00370 2.17575 A23 0.14842 -0.00328 -0.00358 -0.01422 -0.01778 0.13064 A24 3.31094 0.00458 0.00499 0.02313 0.02796 3.33890 A25 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D7 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D8 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D11 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D12 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D27 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D28 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D31 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D32 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 Item Value Threshold Converged? Maximum Force 0.006693 0.000450 NO RMS Force 0.001777 0.000300 NO Maximum Displacement 0.377694 0.001800 NO RMS Displacement 0.059581 0.001200 NO Predicted change in Energy=-1.196076D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 12:38:09 2008, MaxMem= 62914560 cpu: 2.4 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048052 -0.000006 0.171616 2 6 0 0.003015 0.000004 1.573369 3 6 0 1.209019 0.000008 2.298198 4 6 0 2.426071 0.000005 1.588802 5 6 0 2.397800 -0.000005 0.188888 6 7 0 1.224522 -0.000011 -0.516838 7 1 0 1.201786 0.000015 3.383888 8 1 0 -0.863109 -0.000009 -0.417629 9 1 0 -0.958866 0.000007 2.075145 10 1 0 3.380943 0.000009 2.103987 11 1 0 3.317735 -0.000006 -0.386734 12 47 0 1.373609 -0.000061 -2.731639 13 47 0 0.771179 0.000022 -5.537567 14 47 0 0.732536 0.000023 -8.262716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402476 0.000000 3 C 2.422848 1.407061 0.000000 4 C 2.768283 2.423105 1.408709 0.000000 5 C 2.349811 2.766185 2.421237 1.400199 0.000000 6 N 1.363103 2.420959 2.815079 2.424343 1.369172 7 H 3.413179 2.171412 1.085714 2.172834 3.411520 8 H 1.085092 2.171231 3.416055 3.852852 3.316834 9 H 2.153440 1.084893 2.179329 3.419697 3.850346 10 H 3.852560 3.419350 2.180590 1.084987 2.152713 11 H 3.317013 3.850892 3.414021 2.167442 1.085183 12 Ag 3.191550 4.517922 5.032529 4.446783 3.094906 13 Ag 5.754797 7.152306 7.847988 7.315996 5.952998 14 Ag 8.462061 9.863101 10.571657 9.996022 8.614100 6 7 8 9 10 6 N 0.000000 7 H 3.900792 0.000000 8 H 2.089987 4.326121 0.000000 9 H 3.389035 2.526108 2.494612 0.000000 10 H 3.393947 2.527226 4.936651 4.339905 0.000000 11 H 2.097252 4.323751 4.180958 4.934588 2.491523 12 Ag 2.219813 6.117940 3.218314 5.342808 5.235711 13 Ag 5.041154 8.931840 5.374445 7.806819 8.074913 14 Ag 7.761487 11.656053 8.005715 10.475314 10.699654 11 12 13 14 11 H 0.000000 12 Ag 3.046014 0.000000 13 Ag 5.745957 2.869870 0.000000 14 Ag 8.289412 5.568105 2.725423 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag3N(1+) Framework group C1[X(C5H5Ag3N)] Deg. of freedom 36 Full point group C1 Rotational constants (GHZ): 5.1655297 0.1166579 0.1140815 Leave Link 202 at Fri May 23 12:38:11 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 608.2116790867 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 12:38:12 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 1961 LenP2D= 9167. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 906 NPtTot= 146824 NUsed= 150930 NTot= 150946 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 12:38:17 2008, MaxMem= 62914560 cpu: 4.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 12:38:17 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+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. Harris En= 4622.98047414278 Leave Link 401 at Fri May 23 12:38:35 2008, MaxMem= 62914560 cpu: 17.3 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 150930 LGW= 150929. Keep R1 integrals in memory in canonical form, NReq= 44956172. 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. Iteration 1 EE= -685.404094550732 Grad=2.831D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.854040945507D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-6.854045124424D+02 DE=-4.18D-04 ILin= 3 X=4.243D-01 Y=-6.854046353052D+02 DE=-5.41D-04 ILin= 4 X=6.000D-01 Y=-6.854047590055D+02 DE=-6.64D-04 ILin= 5 X=8.485D-01 Y=-6.854048341654D+02 DE=-7.40D-04 ILin= 6 X=1.200D+00 Y=-6.854047418303D+02 DE=-6.47D-04 An expanding polynomial of degree 6 produced 0.8845 Iteration 2 EE= -685.404835386412 Delta-E= -0.000740835680 Grad=1.254D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.854048353864D+02 DE= 0.00D+00 ILin= 2 X=8.845D-01 Y=-6.854048019072D+02 DE= 3.35D-05 ILin= 3 X=6.255D-01 Y=-6.854048888983D+02 DE=-5.35D-05 A contracting polynomial of degree 3 produced 0.4025 Iteration 3 EE= -685.404912565894 Delta-E= -0.000077179482 Grad=3.560D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=7.45D-05 Max=2.17D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.70D-05 Max=2.56D-03 LinEq1: Iter= 2 NonCon= 1 RMS=2.33D-05 Max=7.40D-04 LinEq1: Iter= 3 NonCon= 1 RMS=2.45D-05 Max=9.05D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.02D-05 Max=4.24D-04 LinEq1: Iter= 5 NonCon= 1 RMS=9.74D-06 Max=2.56D-04 LinEq1: Iter= 6 NonCon= 1 RMS=6.72D-06 Max=2.12D-04 LinEq1: Iter= 7 NonCon= 1 RMS=2.68D-06 Max=6.87D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.20D-06 Max=3.24D-05 LinEq1: Iter= 9 NonCon= 1 RMS=5.25D-07 Max=9.34D-06 LinEq1: Iter= 10 NonCon= 1 RMS=2.86D-07 Max=4.82D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.17D-07 Max=2.32D-06 LinEq1: Iter= 12 NonCon= 1 RMS=5.63D-08 Max=8.48D-07 LinEq1: Iter= 13 NonCon= 1 RMS=2.16D-08 Max=4.95D-07 LinEq1: Iter= 14 NonCon= 1 RMS=5.58D-09 Max=1.21D-07 LinEq1: Iter= 15 NonCon= 0 RMS=1.54D-09 Max=2.86D-08 Linear equations converged to 8.910D-09 8.910D-08 after 15 iterations. Angle between quadratic step and gradient= 49.49 degrees. ILin= 1 X=0.000D+00 Y=-6.854049125659D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854049264313D+02 DE=-1.39D-05 ILin= 3 X=1.414D+00 Y=-6.854049240565D+02 DE=-1.15D-05 An expanding polynomial of degree 3 produced 1.0003 Iteration 4 EE= -685.404926431333 Delta-E= -0.000013865440 Grad=9.102D-06 QCNR: CnvC1=9.10D-11 CnvC2=9.10D-10 LinEq1: Iter= 0 NonCon= 1 RMS=1.93D-07 Max=9.18D-06 LinEq1: Iter= 1 NonCon= 1 RMS=1.91D-07 Max=6.83D-06 LinEq1: Iter= 2 NonCon= 1 RMS=1.26D-07 Max=1.86D-06 LinEq1: Iter= 3 NonCon= 1 RMS=7.59D-08 Max=2.77D-06 LinEq1: Iter= 4 NonCon= 1 RMS=4.11D-08 Max=1.44D-06 LinEq1: Iter= 5 NonCon= 1 RMS=1.73D-08 Max=4.31D-07 LinEq1: Iter= 6 NonCon= 1 RMS=8.75D-09 Max=2.14D-07 LinEq1: Iter= 7 NonCon= 1 RMS=4.01D-09 Max=9.00D-08 LinEq1: Iter= 8 NonCon= 1 RMS=2.58D-09 Max=6.35D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.58D-09 Max=3.57D-08 LinEq1: Iter= 10 NonCon= 1 RMS=7.28D-10 Max=1.47D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.81D-10 Max=1.17D-08 LinEq1: Iter= 12 NonCon= 1 RMS=1.67D-10 Max=3.18D-09 LinEq1: Iter= 13 NonCon= 1 RMS=4.77D-11 Max=1.11D-09 LinEq1: Iter= 14 NonCon= 0 RMS=1.25D-11 Max=2.00D-10 Linear equations converged to 9.102D-11 9.102D-10 after 14 iterations. Angle between quadratic step and gradient= 53.51 degrees. ILin= 1 X=0.000D+00 Y=-6.854049264313D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854049264314D+02 DE=-4.04D-11 Iteration 5 EE= -685.404926431374 Delta-E= -0.000000000040 Grad=1.016D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.404926431 a.u. after 5 cycles Convg = 0.1016D-06 43 Fock formations. S**2 = 0.0000 -V/T = 2.6764 Leave Link 508 at Fri May 23 12:45:21 2008, MaxMem= 62914560 cpu: 403.6 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 1961 LenP2D= 9167. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 12:45:27 2008, MaxMem= 62914560 cpu: 5.8 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 12:45:28 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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. Leave Link 703 at Fri May 23 12:46:08 2008, MaxMem= 62914560 cpu: 39.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.03529931D+00-1.22389807D-05-5.82791926D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002365887 0.000000001 -0.003148936 2 6 -0.000304398 0.000000056 0.000200376 3 6 0.000296768 0.000000003 -0.000760227 4 6 -0.000098984 0.000000048 0.000924992 5 6 -0.000511259 0.000000079 -0.001786787 6 7 0.005468249 -0.000000165 0.002154088 7 1 0.000009256 0.000000008 0.000038936 8 1 -0.000021474 -0.000000070 0.000549302 9 1 0.000133970 0.000000002 0.000138576 10 1 -0.000168922 0.000000007 0.000119285 11 1 -0.000042005 -0.000000083 0.000512535 12 47 -0.002892180 0.000000196 -0.003948519 13 47 -0.000608491 0.000000080 0.001261289 14 47 0.001105359 -0.000000162 0.003745090 ------------------------------------------------------------------- Cartesian Forces: Max 0.005468249 RMS 0.001519599 Leave Link 716 at Fri May 23 12:46:09 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004314431 RMS 0.001064011 Search for a local minimum. Step number 14 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 Trust test= 5.44D-01 RLast= 6.25D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00859 0.01983 0.01990 0.01995 0.01997 Eigenvalues --- 0.02086 0.02145 0.02169 0.02196 0.02244 Eigenvalues --- 0.02244 0.07681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16053 0.20472 0.21987 0.22000 Eigenvalues --- 0.22295 0.24115 0.24668 0.24893 0.35192 Eigenvalues --- 0.35251 0.35260 0.35305 0.35310 0.40837 Eigenvalues --- 0.41636 0.44390 0.44695 0.51583 0.52612 Eigenvalues --- 11.992021000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.96122520D-04. Quartic linear search produced a step of -0.33994. Iteration 1 RMS(Cart)= 0.02812574 RMS(Int)= 0.00182337 Iteration 2 RMS(Cart)= 0.00153251 RMS(Int)= 0.00006634 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00006634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65030 0.00005 -0.00236 0.00280 0.00044 2.65074 R2 2.57589 0.00072 0.00393 -0.00268 0.00125 2.57714 R3 2.05053 -0.00028 -0.00034 -0.00037 -0.00071 2.04982 R4 2.65896 0.00003 -0.00017 0.00021 0.00005 2.65901 R5 2.05015 -0.00006 -0.00029 0.00017 -0.00013 2.05002 R6 2.66207 -0.00030 -0.00035 -0.00042 -0.00078 2.66130 R7 2.05170 0.00004 -0.00020 0.00032 0.00013 2.05183 R8 2.64599 0.00061 -0.00201 0.00353 0.00151 2.64751 R9 2.05033 -0.00009 -0.00030 0.00011 -0.00019 2.05013 R10 2.58736 -0.00095 0.00545 -0.00764 -0.00219 2.58517 R11 2.05070 -0.00030 -0.00036 -0.00042 -0.00078 2.04992 R12 4.19484 0.00056 -0.05319 0.03176 -0.02116 4.17368 R13 9.52640 0.00045 -0.10923 -0.00581 -0.11540 9.41100 R14 14.66708 -0.00226 -0.15656 -0.06259 -0.21907 14.44802 R15 5.42327 -0.00317 -0.05476 -0.05744 -0.11192 5.31135 R16 5.15030 -0.00152 -0.04954 -0.05182 -0.10144 5.04886 A1 2.13237 -0.00079 0.00223 -0.00537 -0.00315 2.12923 A2 2.11273 -0.00010 -0.00118 -0.00019 -0.00137 2.11135 A3 2.03809 0.00089 -0.00105 0.00556 0.00452 2.04261 A4 2.07985 -0.00021 0.00113 -0.00197 -0.00084 2.07900 A5 2.08374 0.00031 -0.00082 0.00261 0.00179 2.08553 A6 2.11960 -0.00009 -0.00031 -0.00064 -0.00095 2.11865 A7 2.07269 0.00059 -0.00105 0.00349 0.00244 2.07513 A8 2.10530 -0.00027 0.00043 -0.00151 -0.00108 2.10422 A9 2.10519 -0.00032 0.00062 -0.00198 -0.00136 2.10383 A10 2.07834 -0.00006 0.00103 -0.00143 -0.00039 2.07795 A11 2.11908 -0.00015 -0.00011 -0.00091 -0.00102 2.11806 A12 2.08576 0.00021 -0.00092 0.00234 0.00141 2.08717 A13 2.13251 -0.00074 0.00185 -0.00495 -0.00311 2.12940 A14 2.10972 -0.00005 -0.00200 0.00119 -0.00080 2.10892 A15 2.04095 0.00078 0.00015 0.00376 0.00391 2.04486 A16 2.07061 0.00121 -0.00518 0.01023 0.00505 2.07566 A17 2.16747 -0.00426 0.00997 -0.02583 -0.01592 2.15154 A18 2.01020 -0.00159 0.00772 -0.00751 0.00023 2.01043 A19 2.03682 0.00006 0.00392 -0.00072 0.00326 2.04008 A20 2.04511 0.00305 -0.00479 0.01559 0.01088 2.05598 A21 2.20237 0.00038 -0.00254 -0.00272 -0.00527 2.19709 A22 2.17575 -0.00126 0.00126 -0.00951 -0.00830 2.16745 A23 0.13064 -0.00431 0.00604 -0.02511 -0.01918 0.11146 A24 3.33890 0.00273 -0.00951 0.00794 -0.00163 3.33727 A25 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D7 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D8 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D11 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D12 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14158 D27 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D28 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D31 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D32 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 Item Value Threshold Converged? Maximum Force 0.004314 0.000450 NO RMS Force 0.001064 0.000300 NO Maximum Displacement 0.193825 0.001800 NO RMS Displacement 0.029439 0.001200 NO Predicted change in Energy=-5.506852D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 12:46:12 2008, MaxMem= 62914560 cpu: 2.3 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044434 -0.000006 0.160200 2 6 0 0.003483 0.000004 1.562312 3 6 0 1.212227 0.000009 2.282608 4 6 0 2.427987 0.000005 1.571811 5 6 0 2.397298 -0.000005 0.171148 6 7 0 1.221628 -0.000011 -0.528322 7 1 0 1.207909 0.000015 3.368380 8 1 0 -0.868934 -0.000010 -0.424927 9 1 0 -0.955963 0.000007 2.068583 10 1 0 3.382924 0.000009 2.086660 11 1 0 3.316357 -0.000007 -0.405095 12 47 0 1.335357 -0.000059 -2.734006 13 47 0 0.776020 0.000021 -5.488433 14 47 0 0.763564 0.000023 -8.160148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402710 0.000000 3 C 2.422469 1.407086 0.000000 4 C 2.770194 2.424523 1.408299 0.000000 5 C 2.352890 2.768698 2.421293 1.401000 0.000000 6 N 1.363762 2.419633 2.810946 2.421954 1.368013 7 H 3.412637 2.170835 1.085780 2.171693 3.411296 8 H 1.084719 2.170306 3.414964 3.854433 3.320178 9 H 2.154697 1.084826 2.178728 3.420220 3.852872 10 H 3.854447 3.419878 2.179523 1.084884 2.154216 11 H 3.320398 3.853028 3.413372 2.167339 1.084770 12 Ag 3.169056 4.498026 5.018126 4.442286 3.093160 13 Ag 5.695812 7.092941 7.783274 7.250934 5.887223 14 Ag 8.351367 9.752125 10.452390 9.873264 8.489969 6 7 8 9 10 6 N 0.000000 7 H 3.896726 0.000000 8 H 2.093118 4.324633 0.000000 9 H 3.389073 2.524245 2.495028 0.000000 10 H 3.392540 2.524579 4.938255 4.338925 0.000000 11 H 2.098351 4.322576 4.185339 4.936781 2.492644 12 Ag 2.208615 6.103717 3.192296 5.321185 5.237495 13 Ag 4.980087 8.867337 5.324000 7.752952 8.011116 14 Ag 7.645560 11.537088 7.905612 10.372257 10.576300 11 12 13 14 11 H 0.000000 12 Ag 3.057481 0.000000 13 Ag 5.682750 2.810645 0.000000 14 Ag 8.164411 5.456185 2.671744 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag3N(1+) Framework group C1[X(C5H5Ag3N)] Deg. of freedom 36 Full point group C1 Rotational constants (GHZ): 5.2644415 0.1198611 0.1171929 Leave Link 202 at Fri May 23 12:46:14 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 613.4353115112 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 12:46:21 2008, MaxMem= 62914560 cpu: 0.7 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 1964 LenP2D= 9200. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 906 NPtTot= 146532 NUsed= 150638 NTot= 150654 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 12:46:26 2008, MaxMem= 62914560 cpu: 4.2 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 12:46:27 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+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. Harris En= 4616.55070601456 Leave Link 401 at Fri May 23 12:46:45 2008, MaxMem= 62914560 cpu: 17.4 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 150638 LGW= 150637. Keep R1 integrals in memory in canonical form, NReq= 44955880. 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. Iteration 1 EE= -685.405548613596 Grad=1.196D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.854055486136D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-6.854056237273D+02 DE=-7.51D-05 ILin= 3 X=4.243D-01 Y=-6.854056465748D+02 DE=-9.80D-05 ILin= 4 X=6.000D-01 Y=-6.854056706143D+02 DE=-1.22D-04 ILin= 5 X=8.485D-01 Y=-6.854056880566D+02 DE=-1.39D-04 ILin= 6 X=1.200D+00 Y=-6.854056795832D+02 DE=-1.31D-04 An expanding polynomial of degree 6 produced 0.9476 Iteration 2 EE= -685.405689599539 Delta-E= -0.000140985943 Grad=4.217D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=7.11D-05 Max=1.80D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.35D-05 Max=1.23D-03 LinEq1: Iter= 2 NonCon= 1 RMS=7.17D-05 Max=2.47D-03 LinEq1: Iter= 3 NonCon= 1 RMS=5.39D-05 Max=1.95D-03 LinEq1: Iter= 4 NonCon= 1 RMS=3.04D-05 Max=1.22D-03 LinEq1: Iter= 5 NonCon= 1 RMS=1.32D-05 Max=4.26D-04 LinEq1: Iter= 6 NonCon= 1 RMS=1.16D-05 Max=2.35D-04 LinEq1: Iter= 7 NonCon= 1 RMS=4.42D-06 Max=9.35D-05 LinEq1: Iter= 8 NonCon= 1 RMS=2.43D-06 Max=5.44D-05 LinEq1: Iter= 9 NonCon= 1 RMS=1.32D-06 Max=3.01D-05 LinEq1: Iter= 10 NonCon= 1 RMS=6.45D-07 Max=1.72D-05 LinEq1: Iter= 11 NonCon= 1 RMS=2.83D-07 Max=6.89D-06 LinEq1: Iter= 12 NonCon= 1 RMS=1.41D-07 Max=2.17D-06 LinEq1: Iter= 13 NonCon= 1 RMS=2.76D-08 Max=3.77D-07 LinEq1: Iter= 14 NonCon= 1 RMS=9.29D-09 Max=1.09D-07 LinEq1: Iter= 15 NonCon= 0 RMS=5.26D-09 Max=8.69D-08 Linear equations converged to 8.910D-09 8.910D-08 after 15 iterations. Angle between quadratic step and gradient= 47.30 degrees. ILin= 1 X=0.000D+00 Y=-6.854056895995D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854056996330D+02 DE=-1.00D-05 ILin= 3 X=1.414D+00 Y=-6.854056979179D+02 DE=-8.32D-06 An expanding polynomial of degree 3 produced 1.0005 Iteration 3 EE= -685.405699632968 Delta-E= -0.000010033429 Grad=8.840D-06 QCNR: CnvC1=8.84D-11 CnvC2=8.84D-10 LinEq1: Iter= 0 NonCon= 1 RMS=8.71D-08 Max=3.16D-06 LinEq1: Iter= 1 NonCon= 1 RMS=1.17D-07 Max=4.56D-06 LinEq1: Iter= 2 NonCon= 1 RMS=4.72D-08 Max=1.43D-06 LinEq1: Iter= 3 NonCon= 1 RMS=3.38D-08 Max=7.66D-07 LinEq1: Iter= 4 NonCon= 1 RMS=2.07D-08 Max=4.43D-07 LinEq1: Iter= 5 NonCon= 1 RMS=1.30D-08 Max=3.27D-07 LinEq1: Iter= 6 NonCon= 1 RMS=8.18D-09 Max=2.21D-07 LinEq1: Iter= 7 NonCon= 1 RMS=4.41D-09 Max=8.64D-08 LinEq1: Iter= 8 NonCon= 1 RMS=2.26D-09 Max=3.87D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.11D-09 Max=2.76D-08 LinEq1: Iter= 10 NonCon= 1 RMS=7.83D-10 Max=1.46D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.06D-10 Max=8.14D-09 LinEq1: Iter= 12 NonCon= 1 RMS=6.05D-11 Max=1.04D-09 LinEq1: Iter= 13 NonCon= 0 RMS=3.19D-11 Max=5.22D-10 Linear equations converged to 8.840D-11 8.840D-10 after 13 iterations. Angle between quadratic step and gradient= 71.60 degrees. ILin= 1 X=0.000D+00 Y=-6.854056996330D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854056996330D+02 DE=-1.71D-11 Iteration 4 EE= -685.405699632985 Delta-E= -0.000000000017 Grad=9.859D-08 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.405699633 a.u. after 4 cycles Convg = 0.9859D-07 39 Fock formations. S**2 = 0.0000 -V/T = 2.6764 Leave Link 508 at Fri May 23 12:52:57 2008, MaxMem= 62914560 cpu: 370.7 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 1964 LenP2D= 9200. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 12:53:04 2008, MaxMem= 62914560 cpu: 5.9 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 12:53:04 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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. Leave Link 703 at Fri May 23 12:53:45 2008, MaxMem= 62914560 cpu: 39.7 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.03062747D+00-1.08792447D-05-5.78228298D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001162091 0.000000033 -0.001405718 2 6 -0.000182258 0.000000034 -0.000213338 3 6 0.000241910 -0.000000001 -0.000177336 4 6 -0.000102868 0.000000033 0.000377474 5 6 -0.000856904 0.000000097 -0.000105027 6 7 0.003936994 -0.000000213 0.001555856 7 1 -0.000010954 0.000000017 0.000028483 8 1 0.000049814 -0.000000047 0.000066419 9 1 0.000044248 0.000000007 0.000064910 10 1 -0.000055541 0.000000007 0.000041971 11 1 -0.000050056 -0.000000056 0.000053455 12 47 -0.001707573 0.000000079 -0.002849128 13 47 -0.001255374 0.000000182 0.002984357 14 47 0.001110654 -0.000000174 -0.000422377 ------------------------------------------------------------------- Cartesian Forces: Max 0.003936994 RMS 0.001038153 Leave Link 716 at Fri May 23 12:53:46 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003789391 RMS 0.000818057 Search for a local minimum. Step number 15 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 Trust test= 1.40D+00 RLast= 2.92D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00779 0.01983 0.01990 0.01995 0.01997 Eigenvalues --- 0.02086 0.02145 0.02170 0.02196 0.02244 Eigenvalues --- 0.02244 0.05311 0.15995 0.16000 0.16000 Eigenvalues --- 0.16003 0.16065 0.19802 0.20532 0.22001 Eigenvalues --- 0.22017 0.23034 0.24714 0.25143 0.35192 Eigenvalues --- 0.35251 0.35258 0.35305 0.35310 0.40848 Eigenvalues --- 0.41624 0.44378 0.44784 0.51601 0.52549 Eigenvalues --- 11.972311000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.22901517D-04. Quartic linear search produced a step of 0.40004. Iteration 1 RMS(Cart)= 0.01934363 RMS(Int)= 0.00034614 Iteration 2 RMS(Cart)= 0.00022403 RMS(Int)= 0.00022478 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00022478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65074 -0.00014 0.00018 0.00042 0.00060 2.65134 R2 2.57714 0.00018 0.00050 -0.00140 -0.00089 2.57624 R3 2.04982 -0.00008 -0.00028 -0.00019 -0.00047 2.04935 R4 2.65901 0.00014 0.00002 0.00070 0.00072 2.65972 R5 2.05002 -0.00001 -0.00005 0.00005 0.00000 2.05002 R6 2.66130 -0.00015 -0.00031 -0.00031 -0.00062 2.66068 R7 2.05183 0.00003 0.00005 0.00019 0.00024 2.05207 R8 2.64751 0.00026 0.00061 0.00164 0.00224 2.64975 R9 2.05013 -0.00003 -0.00008 0.00000 -0.00008 2.05006 R10 2.58517 -0.00072 -0.00088 -0.00480 -0.00567 2.57950 R11 2.04992 -0.00007 -0.00031 -0.00010 -0.00042 2.04950 R12 4.17368 0.00057 -0.00847 0.02996 0.02227 4.19595 R13 9.41100 0.00006 -0.04616 0.04322 -0.00269 9.40831 R14 14.44802 -0.00046 -0.08764 0.03469 -0.05399 14.39403 R15 5.31135 -0.00207 -0.04477 0.00104 -0.04295 5.26840 R16 5.04886 0.00085 -0.04058 0.00108 -0.03847 5.01040 A1 2.12923 -0.00024 -0.00126 -0.00252 -0.00377 2.12546 A2 2.11135 0.00008 -0.00055 0.00117 0.00061 2.11197 A3 2.04261 0.00016 0.00181 0.00135 0.00316 2.04576 A4 2.07900 -0.00009 -0.00034 -0.00093 -0.00127 2.07773 A5 2.08553 0.00014 0.00072 0.00144 0.00215 2.08769 A6 2.11865 -0.00005 -0.00038 -0.00050 -0.00088 2.11777 A7 2.07513 0.00013 0.00098 0.00140 0.00237 2.07750 A8 2.10422 -0.00006 -0.00043 -0.00064 -0.00107 2.10315 A9 2.10383 -0.00007 -0.00055 -0.00075 -0.00130 2.10254 A10 2.07795 -0.00005 -0.00016 -0.00080 -0.00096 2.07699 A11 2.11806 -0.00003 -0.00041 -0.00023 -0.00064 2.11742 A12 2.08717 0.00008 0.00057 0.00104 0.00160 2.08878 A13 2.12940 -0.00019 -0.00124 -0.00218 -0.00343 2.12598 A14 2.10892 0.00008 -0.00032 0.00167 0.00135 2.11027 A15 2.04486 0.00011 0.00156 0.00051 0.00208 2.04694 A16 2.07566 0.00045 0.00202 0.00504 0.00706 2.08272 A17 2.15154 -0.00285 -0.00637 -0.02264 -0.02913 2.12242 A18 2.01043 -0.00134 0.00009 -0.01025 -0.01006 2.00036 A19 2.04008 0.00038 0.00130 0.00165 0.00297 2.04304 A20 2.05598 0.00240 0.00435 0.01761 0.02207 2.07805 A21 2.19709 0.00089 -0.00211 0.00521 0.00300 2.20010 A22 2.16745 -0.00083 -0.00332 -0.00669 -0.01003 2.15742 A23 0.11146 -0.00324 -0.00767 -0.02430 -0.03209 0.07937 A24 3.33727 0.00379 -0.00065 0.02544 0.02432 3.36159 A25 3.14162 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D7 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D8 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D11 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D12 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D27 3.14158 0.00000 0.00000 0.00000 0.00000 3.14157 D28 3.14158 0.00000 0.00000 0.00000 0.00000 3.14157 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D31 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D32 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 Item Value Threshold Converged? Maximum Force 0.003789 0.000450 NO RMS Force 0.000818 0.000300 NO Maximum Displacement 0.102359 0.001800 NO RMS Displacement 0.019385 0.001200 NO Predicted change in Energy=-2.383804D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 12:53:48 2008, MaxMem= 62914560 cpu: 2.3 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045882 -0.000009 0.158509 2 6 0 0.005956 0.000004 1.560967 3 6 0 1.216471 0.000011 2.279028 4 6 0 2.432204 0.000007 1.568832 5 6 0 2.400643 -0.000006 0.167001 6 7 0 1.224749 -0.000014 -0.526202 7 1 0 1.213170 0.000020 3.364930 8 1 0 -0.867349 -0.000014 -0.426369 9 1 0 -0.952020 0.000008 2.070010 10 1 0 3.386590 0.000012 2.084615 11 1 0 3.318389 -0.000009 -0.410916 12 47 0 1.281191 -0.000070 -2.745886 13 47 0 0.744409 0.000024 -5.481638 14 47 0 0.814007 0.000029 -8.132111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403026 0.000000 3 C 2.422164 1.407465 0.000000 4 C 2.771920 2.426260 1.407971 0.000000 5 C 2.354776 2.770860 2.421346 1.402186 0.000000 6 N 1.363289 2.416967 2.805241 2.418080 1.365012 7 H 3.412286 2.170633 1.085907 2.170717 3.411281 8 H 1.084470 2.170753 3.414891 3.855889 3.321425 9 H 2.156303 1.084824 2.178542 3.421133 3.855100 10 H 3.856191 3.420949 2.178809 1.084843 2.156231 11 H 3.321678 3.854936 3.413774 2.169038 1.084549 12 Ag 3.156185 4.491682 5.025330 4.465605 3.120591 13 Ag 5.683238 7.081215 7.775009 7.249674 5.886445 14 Ag 8.326128 9.726701 10.418915 9.834982 8.449419 6 7 8 9 10 6 N 0.000000 7 H 3.891149 0.000000 8 H 2.094479 4.324640 0.000000 9 H 3.388014 2.522869 2.497815 0.000000 10 H 3.389678 2.522490 4.939741 4.338634 0.000000 11 H 2.096811 4.323073 4.185767 4.938764 2.496463 12 Ag 2.220402 6.111195 3.161706 5.308492 5.269388 13 Ag 4.978662 8.858978 5.305987 7.739849 8.014319 14 Ag 7.616992 11.503968 7.887041 10.353846 10.535639 11 12 13 14 11 H 0.000000 12 Ag 3.098751 0.000000 13 Ag 5.686615 2.787915 0.000000 14 Ag 8.117190 5.406448 2.651387 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag3N(1+) Framework group C1[X(C5H5Ag3N)] Deg. of freedom 36 Full point group C1 Rotational constants (GHZ): 5.3134322 0.1208342 0.1181474 Leave Link 202 at Fri May 23 12:53:51 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 614.7778992886 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 12:53:51 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 1965 LenP2D= 9202. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 906 NPtTot= 145928 NUsed= 150034 NTot= 150050 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 12:53:56 2008, MaxMem= 62914560 cpu: 4.2 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 12:53:57 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+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. Harris En= 4614.54863760962 Leave Link 401 at Fri May 23 12:54:15 2008, MaxMem= 62914560 cpu: 17.4 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 150034 LGW= 150033. Keep R1 integrals in memory in canonical form, NReq= 44955276. 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. Iteration 1 EE= -685.405900529544 Grad=1.011D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.854059005295D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-6.854059644006D+02 DE=-6.39D-05 ILin= 3 X=4.243D-01 Y=-6.854059842253D+02 DE=-8.37D-05 ILin= 4 X=6.000D-01 Y=-6.854060056296D+02 DE=-1.05D-04 ILin= 5 X=8.485D-01 Y=-6.854060226349D+02 DE=-1.22D-04 ILin= 6 X=1.200D+00 Y=-6.854060201511D+02 DE=-1.20D-04 An expanding polynomial of degree 6 produced 0.9962 Iteration 2 EE= -685.406025378043 Delta-E= -0.000124848498 Grad=2.681D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=1.06D-04 Max=5.32D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.88D-05 Max=1.85D-03 LinEq1: Iter= 2 NonCon= 1 RMS=6.37D-05 Max=2.24D-03 LinEq1: Iter= 3 NonCon= 1 RMS=2.81D-05 Max=5.83D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.98D-05 Max=5.12D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.16D-05 Max=2.58D-04 LinEq1: Iter= 6 NonCon= 1 RMS=9.48D-06 Max=2.13D-04 LinEq1: Iter= 7 NonCon= 1 RMS=3.81D-06 Max=9.43D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-06 Max=1.76D-05 LinEq1: Iter= 9 NonCon= 1 RMS=6.98D-07 Max=1.53D-05 LinEq1: Iter= 10 NonCon= 1 RMS=2.67D-07 Max=6.52D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.54D-07 Max=3.53D-06 LinEq1: Iter= 12 NonCon= 1 RMS=7.60D-08 Max=1.45D-06 LinEq1: Iter= 13 NonCon= 1 RMS=2.57D-08 Max=6.03D-07 LinEq1: Iter= 14 NonCon= 1 RMS=1.15D-08 Max=1.52D-07 LinEq1: Iter= 15 NonCon= 1 RMS=5.79D-09 Max=1.24D-07 LinEq1: Iter= 16 NonCon= 0 RMS=1.10D-09 Max=3.25D-08 Linear equations converged to 8.910D-09 8.910D-08 after 16 iterations. Angle between quadratic step and gradient= 47.23 degrees. ILin= 1 X=0.000D+00 Y=-6.854060253780D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854060320245D+02 DE=-6.65D-06 ILin= 3 X=1.414D+00 Y=-6.854060308846D+02 DE=-5.51D-06 Reject polynomial minimum 1.000D+00. ILin= 4 X=2.000D+00 Y=-6.854060253799D+02 DE=-1.86D-09 Reject polynomial minimum 1.000D+00. ILin= 5 X=2.828D+00 Y=-6.854060098104D+02 DE= 1.56D-05 Reject polynomial minimum 1.000D+00. ILin= 6 X=4.000D+00 Y=-6.854059722240D+02 DE= 5.32D-05 An expanding polynomial of degree 6 produced 1.0001 Iteration 3 EE= -685.406032024485 Delta-E= -0.000006646443 Grad=9.502D-06 QCNR: CnvC1=9.50D-11 CnvC2=9.50D-10 LinEq1: Iter= 0 NonCon= 1 RMS=6.73D-08 Max=1.74D-06 LinEq1: Iter= 1 NonCon= 1 RMS=3.89D-08 Max=8.91D-07 LinEq1: Iter= 2 NonCon= 1 RMS=3.57D-08 Max=1.48D-06 LinEq1: Iter= 3 NonCon= 1 RMS=2.50D-08 Max=8.33D-07 LinEq1: Iter= 4 NonCon= 1 RMS=1.78D-08 Max=3.65D-07 LinEq1: Iter= 5 NonCon= 1 RMS=1.11D-08 Max=2.33D-07 LinEq1: Iter= 6 NonCon= 1 RMS=6.86D-09 Max=1.80D-07 LinEq1: Iter= 7 NonCon= 1 RMS=3.12D-09 Max=6.23D-08 LinEq1: Iter= 8 NonCon= 1 RMS=1.98D-09 Max=5.19D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.07D-09 Max=3.36D-08 LinEq1: Iter= 10 NonCon= 1 RMS=5.39D-10 Max=1.04D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.01D-10 Max=5.99D-09 LinEq1: Iter= 12 NonCon= 1 RMS=1.17D-10 Max=1.50D-09 LinEq1: Iter= 13 NonCon= 0 RMS=4.08D-11 Max=7.44D-10 Linear equations converged to 9.502D-11 9.502D-10 after 13 iterations. Angle between quadratic step and gradient= 72.33 degrees. ILin= 1 X=0.000D+00 Y=-6.854060320245D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854060320245D+02 DE=-1.85D-11 Iteration 4 EE= -685.406032024504 Delta-E= -0.000000000019 Grad=9.561D-08 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.406032025 a.u. after 4 cycles Convg = 0.9561D-07 43 Fock formations. S**2 = 0.0000 -V/T = 2.6764 Leave Link 508 at Fri May 23 13:01:01 2008, MaxMem= 62914560 cpu: 403.8 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 1965 LenP2D= 9202. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 13:01:07 2008, MaxMem= 62914560 cpu: 5.8 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 13:01:08 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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. Leave Link 703 at Fri May 23 13:01:48 2008, MaxMem= 62914560 cpu: 39.8 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.02933456D+00-1.03436861D-05-5.81105875D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000579392 0.000000027 0.000876316 2 6 -0.000080241 0.000000043 -0.000517483 3 6 0.000117805 0.000000015 0.000255517 4 6 -0.000110951 0.000000051 -0.000193697 5 6 -0.000123406 0.000000071 0.001504913 6 7 0.001870415 -0.000000277 -0.002797741 7 1 -0.000036578 0.000000006 -0.000027933 8 1 0.000020473 -0.000000039 -0.000085672 9 1 -0.000001528 0.000000009 -0.000005166 10 1 0.000005858 0.000000005 -0.000042228 11 1 -0.000025183 -0.000000049 -0.000086021 12 47 -0.000490793 0.000000094 -0.000418716 13 47 -0.001859515 0.000000244 0.003786656 14 47 0.001293035 -0.000000200 -0.002248744 ------------------------------------------------------------------- Cartesian Forces: Max 0.003786656 RMS 0.000976802 Leave Link 716 at Fri May 23 13:01:49 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004642409 RMS 0.000763754 Search for a local minimum. Step number 16 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 Trust test= 1.39D+00 RLast= 1.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00882 0.01983 0.01990 0.01995 0.01997 Eigenvalues --- 0.02086 0.02146 0.02170 0.02197 0.02244 Eigenvalues --- 0.02244 0.03196 0.15966 0.16000 0.16001 Eigenvalues --- 0.16004 0.16034 0.18137 0.20587 0.22001 Eigenvalues --- 0.22026 0.23591 0.24806 0.28122 0.35194 Eigenvalues --- 0.35251 0.35267 0.35305 0.35311 0.40861 Eigenvalues --- 0.41687 0.44380 0.45096 0.52491 0.53307 Eigenvalues --- 11.940611000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.54519980D-04. Quartic linear search produced a step of 0.78654. Iteration 1 RMS(Cart)= 0.02760797 RMS(Int)= 0.00100623 Iteration 2 RMS(Cart)= 0.00061797 RMS(Int)= 0.00069986 Iteration 3 RMS(Cart)= 0.00000378 RMS(Int)= 0.00069986 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00069986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65134 -0.00039 0.00047 -0.00024 0.00023 2.65156 R2 2.57624 0.00071 -0.00070 0.00103 0.00033 2.57657 R3 2.04935 0.00003 -0.00037 0.00008 -0.00029 2.04906 R4 2.65972 0.00010 0.00056 0.00023 0.00079 2.66052 R5 2.05002 0.00000 0.00000 0.00008 0.00007 2.05010 R6 2.66068 0.00001 -0.00049 -0.00009 -0.00058 2.66010 R7 2.05207 -0.00003 0.00019 -0.00003 0.00016 2.05223 R8 2.64975 -0.00015 0.00176 0.00061 0.00238 2.65212 R9 2.05006 -0.00001 -0.00006 0.00002 -0.00004 2.05002 R10 2.57950 0.00048 -0.00446 -0.00082 -0.00527 2.57422 R11 2.04950 0.00003 -0.00033 0.00006 -0.00027 2.04923 R12 4.19595 -0.00041 0.01752 0.00878 0.02809 4.22404 R13 9.40831 -0.00057 -0.00212 0.02580 0.02530 9.43361 R14 14.39403 -0.00017 -0.04246 0.02251 -0.02335 14.37067 R15 5.26840 -0.00064 -0.03378 0.01266 -0.01937 5.24903 R16 5.01040 0.00243 -0.03026 0.01185 -0.01503 4.99537 A1 2.12546 0.00021 -0.00297 0.00016 -0.00280 2.12266 A2 2.11197 -0.00003 0.00048 -0.00015 0.00032 2.11229 A3 2.04576 -0.00019 0.00248 -0.00001 0.00247 2.04824 A4 2.07773 0.00009 -0.00100 -0.00022 -0.00122 2.07651 A5 2.08769 -0.00005 0.00169 0.00048 0.00217 2.08986 A6 2.11777 -0.00005 -0.00069 -0.00026 -0.00096 2.11681 A7 2.07750 -0.00008 0.00186 0.00001 0.00186 2.07936 A8 2.10315 0.00001 -0.00084 -0.00022 -0.00106 2.10209 A9 2.10254 0.00007 -0.00102 0.00022 -0.00080 2.10174 A10 2.07699 0.00013 -0.00076 0.00024 -0.00052 2.07647 A11 2.11742 -0.00002 -0.00050 -0.00009 -0.00059 2.11683 A12 2.08878 -0.00011 0.00126 -0.00015 0.00111 2.08989 A13 2.12598 0.00015 -0.00269 -0.00021 -0.00290 2.12308 A14 2.11027 0.00002 0.00106 0.00064 0.00170 2.11197 A15 2.04694 -0.00017 0.00163 -0.00043 0.00120 2.04814 A16 2.08272 -0.00050 0.00555 0.00001 0.00557 2.08829 A17 2.12242 -0.00118 -0.02291 -0.01296 -0.03592 2.08649 A18 2.00036 -0.00067 -0.00792 -0.00808 -0.01568 1.98468 A19 2.04304 0.00110 0.00233 0.00494 0.00701 2.05005 A20 2.07805 0.00168 0.01736 0.01295 0.03035 2.10840 A21 2.20010 0.00117 0.00236 0.00806 0.01011 2.21021 A22 2.15742 -0.00060 -0.00789 -0.00495 -0.01258 2.14484 A23 0.07937 -0.00228 -0.02524 -0.01790 -0.04293 0.03644 A24 3.36159 0.00464 0.01913 0.03364 0.05092 3.41252 A25 3.14163 0.00000 0.00000 0.00000 0.00001 3.14163 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D7 -3.14157 0.00000 0.00000 0.00000 0.00001 -3.14157 D8 -3.14158 0.00000 0.00000 0.00000 0.00001 -3.14157 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D11 0.00002 0.00000 0.00000 0.00000 0.00001 0.00003 D12 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D27 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 D28 3.14157 0.00000 0.00000 0.00000 -0.00001 3.14157 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D31 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00003 D32 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 Item Value Threshold Converged? Maximum Force 0.004642 0.000450 NO RMS Force 0.000764 0.000300 NO Maximum Displacement 0.145419 0.001800 NO RMS Displacement 0.027301 0.001200 NO Predicted change in Energy=-1.995361D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 13:01:52 2008, MaxMem= 62914560 cpu: 2.4 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049477 -0.000013 0.159332 2 6 0 0.010202 0.000006 1.561930 3 6 0 1.222285 0.000016 2.278165 4 6 0 2.437878 0.000010 1.568343 5 6 0 2.405812 -0.000009 0.165266 6 7 0 1.230088 -0.000021 -0.522715 7 1 0 1.219657 0.000029 3.364155 8 1 0 -0.863710 -0.000021 -0.425335 9 1 0 -0.946462 0.000011 2.073519 10 1 0 3.391848 0.000018 2.084851 11 1 0 3.322256 -0.000014 -0.414447 12 47 0 1.211830 -0.000089 -2.757905 13 47 0 0.682173 0.000031 -5.484605 14 47 0 0.890959 0.000040 -8.119783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403147 0.000000 3 C 2.421762 1.407884 0.000000 4 C 2.773044 2.427685 1.407663 0.000000 5 C 2.356343 2.773016 2.421792 1.403443 0.000000 6 N 1.363463 2.415340 2.800891 2.414804 1.362221 7 H 3.411776 2.170437 1.085994 2.170024 3.411724 8 H 1.084318 2.170931 3.414716 3.856843 3.322437 9 H 2.157777 1.084864 2.178381 3.421836 3.857353 10 H 3.857339 3.421838 2.178158 1.084822 2.158025 11 H 3.322696 3.856912 3.414680 2.171078 1.084406 12 Ag 3.140277 4.483847 5.036080 4.496622 3.157613 13 Ag 5.679290 7.078503 7.781537 7.268189 5.906943 14 Ag 8.321769 9.721692 10.403225 9.810848 8.422400 6 7 8 9 10 6 N 0.000000 7 H 3.886884 0.000000 8 H 2.096061 4.324425 0.000000 9 H 3.387890 2.521471 2.500224 0.000000 10 H 3.387123 2.520919 4.940729 4.338325 0.000000 11 H 2.094968 4.324206 4.185981 4.940843 2.500266 12 Ag 2.235264 6.122065 3.122298 5.291585 5.310815 13 Ag 4.992050 8.865069 5.290177 7.731603 8.039838 14 Ag 7.604634 11.488642 7.891983 10.357583 10.506617 11 12 13 14 11 H 0.000000 12 Ag 3.153680 0.000000 13 Ag 5.716340 2.777667 0.000000 14 Ag 8.079815 5.371471 2.643436 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag3N(1+) Framework group C1[X(C5H5Ag3N)] Deg. of freedom 36 Full point group C1 Rotational constants (GHZ): 5.2256837 0.1213191 0.1185664 Leave Link 202 at Fri May 23 13:01:56 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 615.0198644481 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 13:01:57 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 1966 LenP2D= 9200. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 906 NPtTot= 145928 NUsed= 150034 NTot= 150050 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 13:02:02 2008, MaxMem= 62914560 cpu: 4.2 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 13:02:03 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+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. Harris En= 4613.87689585088 Leave Link 401 at Fri May 23 13:02:21 2008, MaxMem= 62914560 cpu: 17.5 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 150034 LGW= 150033. Keep R1 integrals in memory in canonical form, NReq= 44955276. 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. Iteration 1 EE= -685.406121382299 Grad=1.289D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.854061213823D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-6.854062336011D+02 DE=-1.12D-04 ILin= 3 X=4.243D-01 Y=-6.854062686021D+02 DE=-1.47D-04 ILin= 4 X=6.000D-01 Y=-6.854063066197D+02 DE=-1.85D-04 ILin= 5 X=8.485D-01 Y=-6.854063374231D+02 DE=-2.16D-04 ILin= 6 X=1.200D+00 Y=-6.854063350643D+02 DE=-2.14D-04 An expanding polynomial of degree 6 produced 1.0089 Iteration 2 EE= -685.406343020387 Delta-E= -0.000221638088 Grad=3.566D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=1.31D-04 Max=6.10D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.46D-05 Max=2.47D-03 LinEq1: Iter= 2 NonCon= 1 RMS=7.61D-05 Max=2.53D-03 LinEq1: Iter= 3 NonCon= 1 RMS=3.28D-05 Max=6.11D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.55D-05 Max=5.12D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.49D-05 Max=2.62D-04 LinEq1: Iter= 6 NonCon= 1 RMS=1.20D-05 Max=2.64D-04 LinEq1: Iter= 7 NonCon= 1 RMS=4.38D-06 Max=1.23D-04 LinEq1: Iter= 8 NonCon= 1 RMS=1.50D-06 Max=2.44D-05 LinEq1: Iter= 9 NonCon= 1 RMS=8.27D-07 Max=1.83D-05 LinEq1: Iter= 10 NonCon= 1 RMS=3.91D-07 Max=1.07D-05 LinEq1: Iter= 11 NonCon= 1 RMS=2.20D-07 Max=4.95D-06 LinEq1: Iter= 12 NonCon= 1 RMS=6.24D-08 Max=6.86D-07 LinEq1: Iter= 13 NonCon= 1 RMS=2.48D-08 Max=3.69D-07 LinEq1: Iter= 14 NonCon= 1 RMS=1.12D-08 Max=1.52D-07 LinEq1: Iter= 15 NonCon= 1 RMS=5.47D-09 Max=9.58D-08 LinEq1: Iter= 16 NonCon= 0 RMS=9.80D-10 Max=3.16D-08 Linear equations converged to 8.910D-09 8.910D-08 after 16 iterations. Angle between quadratic step and gradient= 47.86 degrees. ILin= 1 X=0.000D+00 Y=-6.854063430204D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854063543323D+02 DE=-1.13D-05 ILin= 3 X=1.414D+00 Y=-6.854063523949D+02 DE=-9.37D-06 An expanding polynomial of degree 3 produced 1.0003 Iteration 3 EE= -685.406354332293 Delta-E= -0.000011311906 Grad=1.028D-05 QCNR: CnvC1=1.03D-10 CnvC2=1.03D-09 LinEq1: Iter= 0 NonCon= 1 RMS=1.14D-07 Max=2.67D-06 LinEq1: Iter= 1 NonCon= 1 RMS=6.58D-08 Max=1.08D-06 LinEq1: Iter= 2 NonCon= 1 RMS=3.16D-08 Max=8.03D-07 LinEq1: Iter= 3 NonCon= 1 RMS=2.38D-08 Max=6.61D-07 LinEq1: Iter= 4 NonCon= 1 RMS=2.03D-08 Max=7.45D-07 LinEq1: Iter= 5 NonCon= 1 RMS=1.57D-08 Max=4.09D-07 LinEq1: Iter= 6 NonCon= 1 RMS=1.31D-08 Max=3.21D-07 LinEq1: Iter= 7 NonCon= 1 RMS=6.27D-09 Max=1.37D-07 LinEq1: Iter= 8 NonCon= 1 RMS=4.15D-09 Max=7.98D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.78D-09 Max=5.54D-08 LinEq1: Iter= 10 NonCon= 1 RMS=9.88D-10 Max=2.64D-08 LinEq1: Iter= 11 NonCon= 1 RMS=5.02D-10 Max=8.41D-09 LinEq1: Iter= 12 NonCon= 1 RMS=2.01D-10 Max=3.03D-09 LinEq1: Iter= 13 NonCon= 1 RMS=6.93D-11 Max=1.16D-09 LinEq1: Iter= 14 NonCon= 0 RMS=1.52D-11 Max=2.52D-10 Linear equations converged to 1.028D-10 1.028D-09 after 14 iterations. Angle between quadratic step and gradient= 68.48 degrees. ILin= 1 X=0.000D+00 Y=-6.854063543323D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854063543323D+02 DE=-3.84D-11 Iteration 4 EE= -685.406354332332 Delta-E= -0.000000000038 Grad=1.101D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.406354332 a.u. after 4 cycles Convg = 0.1101D-06 41 Fock formations. S**2 = 0.0000 -V/T = 2.6764 Leave Link 508 at Fri May 23 13:08:52 2008, MaxMem= 62914560 cpu: 389.5 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 1966 LenP2D= 9200. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 13:08:59 2008, MaxMem= 62914560 cpu: 5.8 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 13:08:59 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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. Leave Link 703 at Fri May 23 13:09:40 2008, MaxMem= 62914560 cpu: 39.6 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.03482074D+00-1.00300352D-05-5.85213740D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137317 0.000000072 0.002778726 2 6 0.000036413 0.000000038 -0.000720597 3 6 0.000017137 0.000000014 0.000528123 4 6 -0.000082089 0.000000042 -0.000707954 5 6 0.000597021 0.000000094 0.002627441 6 7 -0.000707157 -0.000000444 -0.006627889 7 1 -0.000026503 0.000000015 -0.000063189 8 1 0.000009143 -0.000000039 -0.000169697 9 1 -0.000030642 0.000000011 -0.000097834 10 1 0.000052785 0.000000006 -0.000117805 11 1 -0.000007231 -0.000000051 -0.000152367 12 47 0.000972837 0.000000179 0.001549204 13 47 -0.002631081 0.000000307 0.004070946 14 47 0.001662048 -0.000000242 -0.002897107 ------------------------------------------------------------------- Cartesian Forces: Max 0.006627889 RMS 0.001533888 Leave Link 716 at Fri May 23 13:09:40 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005660931 RMS 0.000916192 Search for a local minimum. Step number 17 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 Trust test= 1.62D+00 RLast= 9.94D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00847 0.01562 0.01983 0.01990 0.01995 Eigenvalues --- 0.01997 0.02086 0.02146 0.02170 0.02197 Eigenvalues --- 0.02244 0.02244 0.15892 0.16000 0.16001 Eigenvalues --- 0.16004 0.16032 0.17177 0.20631 0.22001 Eigenvalues --- 0.22018 0.23918 0.24944 0.34568 0.35202 Eigenvalues --- 0.35251 0.35305 0.35310 0.35477 0.40867 Eigenvalues --- 0.41833 0.44397 0.45435 0.52426 0.56206 Eigenvalues --- 11.388821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.41984251D-04. Quartic linear search produced a step of 0.99537. Iteration 1 RMS(Cart)= 0.04635883 RMS(Int)= 0.00752132 Iteration 2 RMS(Cart)= 0.01744368 RMS(Int)= 0.00525420 Iteration 3 RMS(Cart)= 0.00035313 RMS(Int)= 0.00525310 Iteration 4 RMS(Cart)= 0.00097572 RMS(Int)= 0.00529724 Iteration 5 RMS(Cart)= 0.00431323 RMS(Int)= 0.00554332 Iteration 6 RMS(Cart)= 0.00660435 RMS(Int)= 0.00570417 Iteration 7 RMS(Cart)= 0.00771679 RMS(Int)= 0.00576804 Iteration 8 RMS(Cart)= 0.00822172 RMS(Int)= 0.00580616 Iteration 9 RMS(Cart)= 0.00835743 RMS(Int)= 0.00579846 Iteration 10 RMS(Cart)= 0.00841076 RMS(Int)= 0.00581630 Iteration 11 RMS(Cart)= 0.00843522 RMS(Int)= 0.00580492 Iteration 12 RMS(Cart)= 0.00844380 RMS(Int)= 0.00581704 Iteration 13 RMS(Cart)= 0.00846352 RMS(Int)= 0.00581012 Iteration 14 RMS(Cart)= 0.00847026 RMS(Int)= 0.00581755 Iteration 15 RMS(Cart)= 0.00848688 RMS(Int)= 0.00581445 Iteration 16 RMS(Cart)= 0.00849246 RMS(Int)= 0.00581794 Iteration 17 RMS(Cart)= 0.00850650 RMS(Int)= 0.00581808 Iteration 18 RMS(Cart)= 0.00850924 RMS(Int)= 0.00581788 Iteration 19 RMS(Cart)= 0.00851171 RMS(Int)= 0.00581927 Iteration 20 RMS(Cart)= 0.00850126 RMS(Int)= 0.00581514 Iteration 21 RMS(Cart)= 0.00849791 RMS(Int)= 0.00581907 Iteration 22 RMS(Cart)= 0.00848912 RMS(Int)= 0.00581283 Iteration 23 RMS(Cart)= 0.00848628 RMS(Int)= 0.00581888 Iteration 24 RMS(Cart)= 0.00847899 RMS(Int)= 0.00581090 Iteration 25 RMS(Cart)= 0.00847662 RMS(Int)= 0.00581871 Iteration 26 RMS(Cart)= 0.00847059 RMS(Int)= 0.00580930 Iteration 27 RMS(Cart)= 0.00846861 RMS(Int)= 0.00581857 Iteration 28 RMS(Cart)= 0.00846363 RMS(Int)= 0.00580798 Iteration 29 RMS(Cart)= 0.00846198 RMS(Int)= 0.00581845 Iteration 30 RMS(Cart)= 0.00845787 RMS(Int)= 0.00580688 Iteration 31 RMS(Cart)= 0.00845650 RMS(Int)= 0.00581835 Iteration 32 RMS(Cart)= 0.00845310 RMS(Int)= 0.00580597 Iteration 33 RMS(Cart)= 0.00845196 RMS(Int)= 0.00581827 Iteration 34 RMS(Cart)= 0.00844916 RMS(Int)= 0.00580522 Iteration 35 RMS(Cart)= 0.00844822 RMS(Int)= 0.00581820 Iteration 36 RMS(Cart)= 0.00844590 RMS(Int)= 0.00580460 Iteration 37 RMS(Cart)= 0.00844512 RMS(Int)= 0.00581814 Iteration 38 RMS(Cart)= 0.00844321 RMS(Int)= 0.00580408 Iteration 39 RMS(Cart)= 0.00844257 RMS(Int)= 0.00581809 Iteration 40 RMS(Cart)= 0.00844099 RMS(Int)= 0.00580366 Iteration 41 RMS(Cart)= 0.00844046 RMS(Int)= 0.00581805 Iteration 42 RMS(Cart)= 0.00843916 RMS(Int)= 0.00580331 Iteration 43 RMS(Cart)= 0.00843872 RMS(Int)= 0.00581801 Iteration 44 RMS(Cart)= 0.00843765 RMS(Int)= 0.00580302 Iteration 45 RMS(Cart)= 0.00843729 RMS(Int)= 0.00581799 Iteration 46 RMS(Cart)= 0.00843641 RMS(Int)= 0.00580278 Iteration 47 RMS(Cart)= 0.00843611 RMS(Int)= 0.00581796 Iteration 48 RMS(Cart)= 0.00843538 RMS(Int)= 0.00580258 Iteration 49 RMS(Cart)= 0.00843514 RMS(Int)= 0.00581794 Iteration 50 RMS(Cart)= 0.00843454 RMS(Int)= 0.00580242 Iteration 51 RMS(Cart)= 0.00843433 RMS(Int)= 0.00581793 Iteration 52 RMS(Cart)= 0.00843384 RMS(Int)= 0.00580229 Iteration 53 RMS(Cart)= 0.00843367 RMS(Int)= 0.00581791 Iteration 54 RMS(Cart)= 0.00843326 RMS(Int)= 0.00580218 Iteration 55 RMS(Cart)= 0.00843312 RMS(Int)= 0.00581790 Iteration 56 RMS(Cart)= 0.00843279 RMS(Int)= 0.00580209 Iteration 57 RMS(Cart)= 0.00843267 RMS(Int)= 0.00581789 Iteration 58 RMS(Cart)= 0.00843239 RMS(Int)= 0.00580201 Iteration 59 RMS(Cart)= 0.00843230 RMS(Int)= 0.00581789 Iteration 60 RMS(Cart)= 0.00843207 RMS(Int)= 0.00580195 Iteration 61 RMS(Cart)= 0.00843199 RMS(Int)= 0.00581788 Iteration 62 RMS(Cart)= 0.00843181 RMS(Int)= 0.00580190 Iteration 63 RMS(Cart)= 0.00843174 RMS(Int)= 0.00581788 Iteration 64 RMS(Cart)= 0.00843159 RMS(Int)= 0.00580186 Iteration 65 RMS(Cart)= 0.00843153 RMS(Int)= 0.00581787 Iteration 66 RMS(Cart)= 0.00843141 RMS(Int)= 0.00580182 Iteration 67 RMS(Cart)= 0.00843136 RMS(Int)= 0.00581787 Iteration 68 RMS(Cart)= 0.00843126 RMS(Int)= 0.00580179 Iteration 69 RMS(Cart)= 0.00843122 RMS(Int)= 0.00581787 Iteration 70 RMS(Cart)= 0.00843113 RMS(Int)= 0.00580177 Iteration 71 RMS(Cart)= 0.00843110 RMS(Int)= 0.00581786 Iteration 72 RMS(Cart)= 0.00843103 RMS(Int)= 0.00580175 Iteration 73 RMS(Cart)= 0.00843101 RMS(Int)= 0.00581786 Iteration 74 RMS(Cart)= 0.00843095 RMS(Int)= 0.00580174 Iteration 75 RMS(Cart)= 0.00843093 RMS(Int)= 0.00581786 Iteration 76 RMS(Cart)= 0.00843088 RMS(Int)= 0.00580172 Iteration 77 RMS(Cart)= 0.00843087 RMS(Int)= 0.00581786 Iteration 78 RMS(Cart)= 0.00843082 RMS(Int)= 0.00580171 Iteration 79 RMS(Cart)= 0.00843081 RMS(Int)= 0.00581786 Iteration 80 RMS(Cart)= 0.00843078 RMS(Int)= 0.00580170 Iteration 81 RMS(Cart)= 0.00843077 RMS(Int)= 0.00581786 Iteration 82 RMS(Cart)= 0.00843074 RMS(Int)= 0.00580170 Iteration 83 RMS(Cart)= 0.00843073 RMS(Int)= 0.00581786 Iteration 84 RMS(Cart)= 0.00843071 RMS(Int)= 0.00580169 Iteration 85 RMS(Cart)= 0.00843070 RMS(Int)= 0.00581785 Iteration 86 RMS(Cart)= 0.00843068 RMS(Int)= 0.00580168 Iteration 87 RMS(Cart)= 0.00843067 RMS(Int)= 0.00581785 Iteration 88 RMS(Cart)= 0.00843066 RMS(Int)= 0.00580168 Iteration 89 RMS(Cart)= 0.00843065 RMS(Int)= 0.00581785 Iteration 90 RMS(Cart)= 0.00843064 RMS(Int)= 0.00580168 Iteration 91 RMS(Cart)= 0.00843064 RMS(Int)= 0.00581785 Iteration 92 RMS(Cart)= 0.00843063 RMS(Int)= 0.00580167 Iteration 93 RMS(Cart)= 0.00843062 RMS(Int)= 0.00581785 Iteration 94 RMS(Cart)= 0.00843061 RMS(Int)= 0.00580167 Iteration 95 RMS(Cart)= 0.00843061 RMS(Int)= 0.00581785 Iteration 96 RMS(Cart)= 0.00843060 RMS(Int)= 0.00580167 Iteration 97 RMS(Cart)= 0.00843060 RMS(Int)= 0.00581785 Iteration 98 RMS(Cart)= 0.00843060 RMS(Int)= 0.00580167 Iteration 99 RMS(Cart)= 0.00843059 RMS(Int)= 0.00581785 Iteration100 RMS(Cart)= 0.00843059 RMS(Int)= 0.00580167 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.04440089 RMS(Int)= 0.00692789 Iteration 2 RMS(Cart)= 0.01606912 RMS(Int)= 0.00485224 Iteration 3 RMS(Cart)= 0.00031796 RMS(Int)= 0.00485189 Iteration 4 RMS(Cart)= 0.00099501 RMS(Int)= 0.00490042 Iteration 5 RMS(Cart)= 0.00427232 RMS(Int)= 0.00513786 Iteration 6 RMS(Cart)= 0.00615822 RMS(Int)= 0.00526905 Iteration 7 RMS(Cart)= 0.00718277 RMS(Int)= 0.00533624 Iteration 8 RMS(Cart)= 0.00757630 RMS(Int)= 0.00535114 Iteration 9 RMS(Cart)= 0.00773775 RMS(Int)= 0.00537041 Iteration 10 RMS(Cart)= 0.00774277 RMS(Int)= 0.00535229 Iteration 11 RMS(Cart)= 0.00774472 RMS(Int)= 0.00537076 Iteration 12 RMS(Cart)= 0.00774594 RMS(Int)= 0.00535263 Iteration 13 RMS(Cart)= 0.00774636 RMS(Int)= 0.00537080 Iteration 14 RMS(Cart)= 0.00774735 RMS(Int)= 0.00535290 Iteration 15 RMS(Cart)= 0.00774769 RMS(Int)= 0.00537083 Iteration 16 RMS(Cart)= 0.00774850 RMS(Int)= 0.00535312 Iteration 17 RMS(Cart)= 0.00774878 RMS(Int)= 0.00537085 Iteration 18 RMS(Cart)= 0.00774946 RMS(Int)= 0.00535330 Iteration 19 RMS(Cart)= 0.00774969 RMS(Int)= 0.00537087 Iteration 20 RMS(Cart)= 0.00775025 RMS(Int)= 0.00535345 Iteration 21 RMS(Cart)= 0.00775044 RMS(Int)= 0.00537088 Iteration 22 RMS(Cart)= 0.00775090 RMS(Int)= 0.00535358 Iteration 23 RMS(Cart)= 0.00775106 RMS(Int)= 0.00537090 Iteration 24 RMS(Cart)= 0.00775145 RMS(Int)= 0.00535368 Iteration 25 RMS(Cart)= 0.00775158 RMS(Int)= 0.00537091 Iteration 26 RMS(Cart)= 0.00775190 RMS(Int)= 0.00535377 Iteration 27 RMS(Cart)= 0.00775200 RMS(Int)= 0.00537092 Iteration 28 RMS(Cart)= 0.00775227 RMS(Int)= 0.00535384 Iteration 29 RMS(Cart)= 0.00775236 RMS(Int)= 0.00537092 Iteration 30 RMS(Cart)= 0.00775258 RMS(Int)= 0.00535390 Iteration 31 RMS(Cart)= 0.00775265 RMS(Int)= 0.00537093 Iteration 32 RMS(Cart)= 0.00775283 RMS(Int)= 0.00535395 Iteration 33 RMS(Cart)= 0.00775289 RMS(Int)= 0.00537093 Iteration 34 RMS(Cart)= 0.00775304 RMS(Int)= 0.00535399 Iteration 35 RMS(Cart)= 0.00775309 RMS(Int)= 0.00537094 Iteration 36 RMS(Cart)= 0.00775322 RMS(Int)= 0.00535403 Iteration 37 RMS(Cart)= 0.00775326 RMS(Int)= 0.00537094 Iteration 38 RMS(Cart)= 0.00775336 RMS(Int)= 0.00535405 Iteration 39 RMS(Cart)= 0.00775340 RMS(Int)= 0.00537094 Iteration 40 RMS(Cart)= 0.00775348 RMS(Int)= 0.00535408 Iteration 41 RMS(Cart)= 0.00775351 RMS(Int)= 0.00537095 Iteration 42 RMS(Cart)= 0.00775358 RMS(Int)= 0.00535410 Iteration 43 RMS(Cart)= 0.00775361 RMS(Int)= 0.00537095 Iteration 44 RMS(Cart)= 0.00775367 RMS(Int)= 0.00535411 Iteration 45 RMS(Cart)= 0.00775369 RMS(Int)= 0.00537095 Iteration 46 RMS(Cart)= 0.00775374 RMS(Int)= 0.00535413 Iteration 47 RMS(Cart)= 0.00775375 RMS(Int)= 0.00537095 Iteration 48 RMS(Cart)= 0.00775379 RMS(Int)= 0.00535414 Iteration 49 RMS(Cart)= 0.00775381 RMS(Int)= 0.00537095 Iteration 50 RMS(Cart)= 0.00775384 RMS(Int)= 0.00535415 Iteration 51 RMS(Cart)= 0.00775385 RMS(Int)= 0.00537095 Iteration 52 RMS(Cart)= 0.00775388 RMS(Int)= 0.00535415 Iteration 53 RMS(Cart)= 0.00775389 RMS(Int)= 0.00537095 Iteration 54 RMS(Cart)= 0.00775391 RMS(Int)= 0.00535416 Iteration 55 RMS(Cart)= 0.00775392 RMS(Int)= 0.00537096 Iteration 56 RMS(Cart)= 0.00775394 RMS(Int)= 0.00535417 Iteration 57 RMS(Cart)= 0.00775395 RMS(Int)= 0.00537096 Iteration 58 RMS(Cart)= 0.00775396 RMS(Int)= 0.00535417 Iteration 59 RMS(Cart)= 0.00775397 RMS(Int)= 0.00537096 Iteration 60 RMS(Cart)= 0.00775398 RMS(Int)= 0.00535417 Iteration 61 RMS(Cart)= 0.00775399 RMS(Int)= 0.00537096 Iteration 62 RMS(Cart)= 0.00775400 RMS(Int)= 0.00535418 Iteration 63 RMS(Cart)= 0.00775400 RMS(Int)= 0.00537096 Iteration 64 RMS(Cart)= 0.00775401 RMS(Int)= 0.00535418 Iteration 65 RMS(Cart)= 0.00775401 RMS(Int)= 0.00537096 Iteration 66 RMS(Cart)= 0.00775402 RMS(Int)= 0.00535418 Iteration 67 RMS(Cart)= 0.00775402 RMS(Int)= 0.00537096 Iteration 68 RMS(Cart)= 0.00775403 RMS(Int)= 0.00535418 Iteration 69 RMS(Cart)= 0.00775403 RMS(Int)= 0.00537096 Iteration 70 RMS(Cart)= 0.00775404 RMS(Int)= 0.00535418 Iteration 71 RMS(Cart)= 0.00775404 RMS(Int)= 0.00537096 Iteration 72 RMS(Cart)= 0.00775404 RMS(Int)= 0.00535418 Iteration 73 RMS(Cart)= 0.00775405 RMS(Int)= 0.00537096 Iteration 74 RMS(Cart)= 0.00775405 RMS(Int)= 0.00535419 Iteration 75 RMS(Cart)= 0.00775405 RMS(Int)= 0.00537096 Iteration 76 RMS(Cart)= 0.00775405 RMS(Int)= 0.00535419 Iteration 77 RMS(Cart)= 0.00775405 RMS(Int)= 0.00537096 Iteration 78 RMS(Cart)= 0.00775406 RMS(Int)= 0.00535419 Iteration 79 RMS(Cart)= 0.00775406 RMS(Int)= 0.00537096 Iteration 80 RMS(Cart)= 0.00775406 RMS(Int)= 0.00535419 Iteration 81 RMS(Cart)= 0.00775406 RMS(Int)= 0.00537096 Iteration 82 RMS(Cart)= 0.00775406 RMS(Int)= 0.00535419 Iteration 83 RMS(Cart)= 0.00775406 RMS(Int)= 0.00537096 Iteration 84 RMS(Cart)= 0.00775406 RMS(Int)= 0.00535419 Iteration 85 RMS(Cart)= 0.00775406 RMS(Int)= 0.00537096 Iteration 86 RMS(Cart)= 0.00775407 RMS(Int)= 0.00535419 Iteration 87 RMS(Cart)= 0.00775407 RMS(Int)= 0.00537096 Iteration 88 RMS(Cart)= 0.00775407 RMS(Int)= 0.00535419 Iteration 89 RMS(Cart)= 0.00775407 RMS(Int)= 0.00537096 Iteration 90 RMS(Cart)= 0.00775407 RMS(Int)= 0.00535419 Iteration 91 RMS(Cart)= 0.00775407 RMS(Int)= 0.00537096 Iteration 92 RMS(Cart)= 0.00775407 RMS(Int)= 0.00535419 Iteration 93 RMS(Cart)= 0.00775407 RMS(Int)= 0.00537096 Iteration 94 RMS(Cart)= 0.00775407 RMS(Int)= 0.00535419 Iteration 95 RMS(Cart)= 0.00775407 RMS(Int)= 0.00537096 Iteration 96 RMS(Cart)= 0.00775407 RMS(Int)= 0.00535419 Iteration 97 RMS(Cart)= 0.00775407 RMS(Int)= 0.00537096 Iteration 98 RMS(Cart)= 0.00775407 RMS(Int)= 0.00535419 Iteration 99 RMS(Cart)= 0.00775407 RMS(Int)= 0.00537096 Iteration100 RMS(Cart)= 0.00775407 RMS(Int)= 0.00535419 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.04244530 RMS(Int)= 0.00633927 Iteration 2 RMS(Cart)= 0.01469890 RMS(Int)= 0.00445176 Iteration 3 RMS(Cart)= 0.00028744 RMS(Int)= 0.00445214 Iteration 4 RMS(Cart)= 0.00102504 RMS(Int)= 0.00450624 Iteration 5 RMS(Cart)= 0.00421654 RMS(Int)= 0.00473234 Iteration 6 RMS(Cart)= 0.00571963 RMS(Int)= 0.00483331 Iteration 7 RMS(Cart)= 0.00665233 RMS(Int)= 0.00490469 Iteration 8 RMS(Cart)= 0.00683433 RMS(Int)= 0.00487519 Iteration 9 RMS(Cart)= 0.00692095 RMS(Int)= 0.00492116 Iteration 10 RMS(Cart)= 0.00694209 RMS(Int)= 0.00488141 Iteration 11 RMS(Cart)= 0.00695066 RMS(Int)= 0.00492221 Iteration 12 RMS(Cart)= 0.00696670 RMS(Int)= 0.00488614 Iteration 13 RMS(Cart)= 0.00697295 RMS(Int)= 0.00492290 Iteration 14 RMS(Cart)= 0.00698612 RMS(Int)= 0.00488998 Iteration 15 RMS(Cart)= 0.00699114 RMS(Int)= 0.00492343 Iteration 16 RMS(Cart)= 0.00700200 RMS(Int)= 0.00489310 Iteration 17 RMS(Cart)= 0.00700606 RMS(Int)= 0.00492384 Iteration 18 RMS(Cart)= 0.00701503 RMS(Int)= 0.00489566 Iteration 19 RMS(Cart)= 0.00701834 RMS(Int)= 0.00492416 Iteration 20 RMS(Cart)= 0.00702577 RMS(Int)= 0.00489777 Iteration 21 RMS(Cart)= 0.00702847 RMS(Int)= 0.00492442 Iteration 22 RMS(Cart)= 0.00703463 RMS(Int)= 0.00489950 Iteration 23 RMS(Cart)= 0.00703685 RMS(Int)= 0.00492463 Iteration 24 RMS(Cart)= 0.00704196 RMS(Int)= 0.00490093 Iteration 25 RMS(Cart)= 0.00704380 RMS(Int)= 0.00492479 Iteration 26 RMS(Cart)= 0.00704804 RMS(Int)= 0.00490212 Iteration 27 RMS(Cart)= 0.00704956 RMS(Int)= 0.00492493 Iteration 28 RMS(Cart)= 0.00705309 RMS(Int)= 0.00490310 Iteration 29 RMS(Cart)= 0.00705434 RMS(Int)= 0.00492504 Iteration 30 RMS(Cart)= 0.00705728 RMS(Int)= 0.00490392 Iteration 31 RMS(Cart)= 0.00705831 RMS(Int)= 0.00492513 Iteration 32 RMS(Cart)= 0.00706076 RMS(Int)= 0.00490459 Iteration 33 RMS(Cart)= 0.00706162 RMS(Int)= 0.00492520 Iteration 34 RMS(Cart)= 0.00706366 RMS(Int)= 0.00490516 Iteration 35 RMS(Cart)= 0.00706437 RMS(Int)= 0.00492526 Iteration 36 RMS(Cart)= 0.00706607 RMS(Int)= 0.00490563 Iteration 37 RMS(Cart)= 0.00706666 RMS(Int)= 0.00492531 Iteration 38 RMS(Cart)= 0.00706808 RMS(Int)= 0.00490602 Iteration 39 RMS(Cart)= 0.00706857 RMS(Int)= 0.00492536 Iteration 40 RMS(Cart)= 0.00706975 RMS(Int)= 0.00490634 Iteration 41 RMS(Cart)= 0.00707017 RMS(Int)= 0.00492539 Iteration 42 RMS(Cart)= 0.00707115 RMS(Int)= 0.00490661 Iteration 43 RMS(Cart)= 0.00707149 RMS(Int)= 0.00492542 Iteration 44 RMS(Cart)= 0.00707231 RMS(Int)= 0.00490684 Iteration 45 RMS(Cart)= 0.00707260 RMS(Int)= 0.00492544 Iteration 46 RMS(Cart)= 0.00707328 RMS(Int)= 0.00490703 Iteration 47 RMS(Cart)= 0.00707352 RMS(Int)= 0.00492546 Iteration 48 RMS(Cart)= 0.00707409 RMS(Int)= 0.00490718 Iteration 49 RMS(Cart)= 0.00707429 RMS(Int)= 0.00492548 Iteration 50 RMS(Cart)= 0.00707477 RMS(Int)= 0.00490731 Iteration 51 RMS(Cart)= 0.00707493 RMS(Int)= 0.00492549 Iteration 52 RMS(Cart)= 0.00707533 RMS(Int)= 0.00490742 Iteration 53 RMS(Cart)= 0.00707547 RMS(Int)= 0.00492550 Iteration 54 RMS(Cart)= 0.00707580 RMS(Int)= 0.00490751 Iteration 55 RMS(Cart)= 0.00707591 RMS(Int)= 0.00492551 Iteration 56 RMS(Cart)= 0.00707619 RMS(Int)= 0.00490759 Iteration 57 RMS(Cart)= 0.00707629 RMS(Int)= 0.00492552 Iteration 58 RMS(Cart)= 0.00707652 RMS(Int)= 0.00490765 Iteration 59 RMS(Cart)= 0.00707660 RMS(Int)= 0.00492553 Iteration 60 RMS(Cart)= 0.00707679 RMS(Int)= 0.00490771 Iteration 61 RMS(Cart)= 0.00707686 RMS(Int)= 0.00492553 Iteration 62 RMS(Cart)= 0.00707702 RMS(Int)= 0.00490775 Iteration 63 RMS(Cart)= 0.00707707 RMS(Int)= 0.00492554 Iteration 64 RMS(Cart)= 0.00707721 RMS(Int)= 0.00490779 Iteration 65 RMS(Cart)= 0.00707726 RMS(Int)= 0.00492554 Iteration 66 RMS(Cart)= 0.00707737 RMS(Int)= 0.00490782 Iteration 67 RMS(Cart)= 0.00707741 RMS(Int)= 0.00492554 Iteration 68 RMS(Cart)= 0.00707750 RMS(Int)= 0.00490784 Iteration 69 RMS(Cart)= 0.00707753 RMS(Int)= 0.00492555 Iteration 70 RMS(Cart)= 0.00707761 RMS(Int)= 0.00490786 Iteration 71 RMS(Cart)= 0.00707764 RMS(Int)= 0.00492555 Iteration 72 RMS(Cart)= 0.00707770 RMS(Int)= 0.00490788 Iteration 73 RMS(Cart)= 0.00707773 RMS(Int)= 0.00492555 Iteration 74 RMS(Cart)= 0.00707778 RMS(Int)= 0.00490790 Iteration 75 RMS(Cart)= 0.00707780 RMS(Int)= 0.00492555 Iteration 76 RMS(Cart)= 0.00707784 RMS(Int)= 0.00490791 Iteration 77 RMS(Cart)= 0.00707786 RMS(Int)= 0.00492555 Iteration 78 RMS(Cart)= 0.00707790 RMS(Int)= 0.00490792 Iteration 79 RMS(Cart)= 0.00707791 RMS(Int)= 0.00492555 Iteration 80 RMS(Cart)= 0.00707794 RMS(Int)= 0.00490793 Iteration 81 RMS(Cart)= 0.00707795 RMS(Int)= 0.00492556 Iteration 82 RMS(Cart)= 0.00707798 RMS(Int)= 0.00490794 Iteration 83 RMS(Cart)= 0.00707799 RMS(Int)= 0.00492556 Iteration 84 RMS(Cart)= 0.00707801 RMS(Int)= 0.00490794 Iteration 85 RMS(Cart)= 0.00707802 RMS(Int)= 0.00492556 Iteration 86 RMS(Cart)= 0.00707804 RMS(Int)= 0.00490795 Iteration 87 RMS(Cart)= 0.00707804 RMS(Int)= 0.00492556 Iteration 88 RMS(Cart)= 0.00707806 RMS(Int)= 0.00490795 Iteration 89 RMS(Cart)= 0.00707806 RMS(Int)= 0.00492556 Iteration 90 RMS(Cart)= 0.00707808 RMS(Int)= 0.00490796 Iteration 91 RMS(Cart)= 0.00707808 RMS(Int)= 0.00492556 Iteration 92 RMS(Cart)= 0.00707809 RMS(Int)= 0.00490796 Iteration 93 RMS(Cart)= 0.00707810 RMS(Int)= 0.00492556 Iteration 94 RMS(Cart)= 0.00707811 RMS(Int)= 0.00490796 Iteration 95 RMS(Cart)= 0.00707811 RMS(Int)= 0.00492556 Iteration 96 RMS(Cart)= 0.00707812 RMS(Int)= 0.00490796 Iteration 97 RMS(Cart)= 0.00707812 RMS(Int)= 0.00492556 Iteration 98 RMS(Cart)= 0.00707812 RMS(Int)= 0.00490796 Iteration 99 RMS(Cart)= 0.00707813 RMS(Int)= 0.00492556 Iteration100 RMS(Cart)= 0.00707813 RMS(Int)= 0.00490797 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.04049239 RMS(Int)= 0.00575560 Iteration 2 RMS(Cart)= 0.01333295 RMS(Int)= 0.00405303 Iteration 3 RMS(Cart)= 0.00026227 RMS(Int)= 0.00405420 Iteration 4 RMS(Cart)= 0.00107071 RMS(Int)= 0.00411537 Iteration 5 RMS(Cart)= 0.00412920 RMS(Int)= 0.00432615 Iteration 6 RMS(Cart)= 0.00525355 RMS(Int)= 0.00439049 Iteration 7 RMS(Cart)= 0.00606360 RMS(Int)= 0.00446827 Iteration 8 RMS(Cart)= 0.00611891 RMS(Int)= 0.00440808 Iteration 9 RMS(Cart)= 0.00614830 RMS(Int)= 0.00447312 Iteration 10 RMS(Cart)= 0.00618000 RMS(Int)= 0.00441866 Iteration 11 RMS(Cart)= 0.00619494 RMS(Int)= 0.00447526 Iteration 12 RMS(Cart)= 0.00622038 RMS(Int)= 0.00442685 Iteration 13 RMS(Cart)= 0.00623165 RMS(Int)= 0.00447677 Iteration 14 RMS(Cart)= 0.00625238 RMS(Int)= 0.00443333 Iteration 15 RMS(Cart)= 0.00626115 RMS(Int)= 0.00447787 Iteration 16 RMS(Cart)= 0.00627817 RMS(Int)= 0.00443852 Iteration 17 RMS(Cart)= 0.00628511 RMS(Int)= 0.00447870 Iteration 18 RMS(Cart)= 0.00629915 RMS(Int)= 0.00444273 Iteration 19 RMS(Cart)= 0.00630472 RMS(Int)= 0.00447933 Iteration 20 RMS(Cart)= 0.00631635 RMS(Int)= 0.00444617 Iteration 21 RMS(Cart)= 0.00632086 RMS(Int)= 0.00447981 Iteration 22 RMS(Cart)= 0.00633052 RMS(Int)= 0.00444900 Iteration 23 RMS(Cart)= 0.00633421 RMS(Int)= 0.00448020 Iteration 24 RMS(Cart)= 0.00634225 RMS(Int)= 0.00445133 Iteration 25 RMS(Cart)= 0.00634528 RMS(Int)= 0.00448050 Iteration 26 RMS(Cart)= 0.00635200 RMS(Int)= 0.00445326 Iteration 27 RMS(Cart)= 0.00635450 RMS(Int)= 0.00448075 Iteration 28 RMS(Cart)= 0.00636012 RMS(Int)= 0.00445486 Iteration 29 RMS(Cart)= 0.00636218 RMS(Int)= 0.00448095 Iteration 30 RMS(Cart)= 0.00636689 RMS(Int)= 0.00445620 Iteration 31 RMS(Cart)= 0.00636860 RMS(Int)= 0.00448111 Iteration 32 RMS(Cart)= 0.00637254 RMS(Int)= 0.00445731 Iteration 33 RMS(Cart)= 0.00637397 RMS(Int)= 0.00448124 Iteration 34 RMS(Cart)= 0.00637728 RMS(Int)= 0.00445824 Iteration 35 RMS(Cart)= 0.00637847 RMS(Int)= 0.00448135 Iteration 36 RMS(Cart)= 0.00638125 RMS(Int)= 0.00445902 Iteration 37 RMS(Cart)= 0.00638224 RMS(Int)= 0.00448144 Iteration 38 RMS(Cart)= 0.00638458 RMS(Int)= 0.00445968 Iteration 39 RMS(Cart)= 0.00638541 RMS(Int)= 0.00448151 Iteration 40 RMS(Cart)= 0.00638737 RMS(Int)= 0.00446022 Iteration 41 RMS(Cart)= 0.00638807 RMS(Int)= 0.00448157 Iteration 42 RMS(Cart)= 0.00638971 RMS(Int)= 0.00446068 Iteration 43 RMS(Cart)= 0.00639030 RMS(Int)= 0.00448162 Iteration 44 RMS(Cart)= 0.00639169 RMS(Int)= 0.00446107 Iteration 45 RMS(Cart)= 0.00639218 RMS(Int)= 0.00448167 Iteration 46 RMS(Cart)= 0.00639334 RMS(Int)= 0.00446140 Iteration 47 RMS(Cart)= 0.00639375 RMS(Int)= 0.00448170 Iteration 48 RMS(Cart)= 0.00639474 RMS(Int)= 0.00446167 Iteration 49 RMS(Cart)= 0.00639508 RMS(Int)= 0.00448173 Iteration 50 RMS(Cart)= 0.00639591 RMS(Int)= 0.00446190 Iteration 51 RMS(Cart)= 0.00639620 RMS(Int)= 0.00448176 Iteration 52 RMS(Cart)= 0.00639689 RMS(Int)= 0.00446209 Iteration 53 RMS(Cart)= 0.00639714 RMS(Int)= 0.00448178 Iteration 54 RMS(Cart)= 0.00639773 RMS(Int)= 0.00446225 Iteration 55 RMS(Cart)= 0.00639793 RMS(Int)= 0.00448179 Iteration 56 RMS(Cart)= 0.00639842 RMS(Int)= 0.00446239 Iteration 57 RMS(Cart)= 0.00639860 RMS(Int)= 0.00448181 Iteration 58 RMS(Cart)= 0.00639901 RMS(Int)= 0.00446251 Iteration 59 RMS(Cart)= 0.00639916 RMS(Int)= 0.00448182 Iteration 60 RMS(Cart)= 0.00639951 RMS(Int)= 0.00446260 Iteration 61 RMS(Cart)= 0.00639963 RMS(Int)= 0.00448183 Iteration 62 RMS(Cart)= 0.00639993 RMS(Int)= 0.00446268 Iteration 63 RMS(Cart)= 0.00640003 RMS(Int)= 0.00448184 Iteration 64 RMS(Cart)= 0.00640028 RMS(Int)= 0.00446275 Iteration 65 RMS(Cart)= 0.00640036 RMS(Int)= 0.00448185 Iteration 66 RMS(Cart)= 0.00640057 RMS(Int)= 0.00446281 Iteration 67 RMS(Cart)= 0.00640065 RMS(Int)= 0.00448185 Iteration 68 RMS(Cart)= 0.00640082 RMS(Int)= 0.00446286 Iteration 69 RMS(Cart)= 0.00640088 RMS(Int)= 0.00448186 Iteration 70 RMS(Cart)= 0.00640103 RMS(Int)= 0.00446290 Iteration 71 RMS(Cart)= 0.00640108 RMS(Int)= 0.00448186 Iteration 72 RMS(Cart)= 0.00640121 RMS(Int)= 0.00446294 Iteration 73 RMS(Cart)= 0.00640125 RMS(Int)= 0.00448187 Iteration 74 RMS(Cart)= 0.00640136 RMS(Int)= 0.00446296 Iteration 75 RMS(Cart)= 0.00640140 RMS(Int)= 0.00448187 Iteration 76 RMS(Cart)= 0.00640148 RMS(Int)= 0.00446299 Iteration 77 RMS(Cart)= 0.00640152 RMS(Int)= 0.00448187 Iteration 78 RMS(Cart)= 0.00640159 RMS(Int)= 0.00446301 Iteration 79 RMS(Cart)= 0.00640162 RMS(Int)= 0.00448188 Iteration 80 RMS(Cart)= 0.00640168 RMS(Int)= 0.00446303 Iteration 81 RMS(Cart)= 0.00640170 RMS(Int)= 0.00448188 Iteration 82 RMS(Cart)= 0.00640175 RMS(Int)= 0.00446304 Iteration 83 RMS(Cart)= 0.00640177 RMS(Int)= 0.00448188 Iteration 84 RMS(Cart)= 0.00640182 RMS(Int)= 0.00446305 Iteration 85 RMS(Cart)= 0.00640183 RMS(Int)= 0.00448188 Iteration 86 RMS(Cart)= 0.00640187 RMS(Int)= 0.00446306 Iteration 87 RMS(Cart)= 0.00640188 RMS(Int)= 0.00448188 Iteration 88 RMS(Cart)= 0.00640192 RMS(Int)= 0.00446307 Iteration 89 RMS(Cart)= 0.00640193 RMS(Int)= 0.00448188 Iteration 90 RMS(Cart)= 0.00640195 RMS(Int)= 0.00446308 Iteration 91 RMS(Cart)= 0.00640196 RMS(Int)= 0.00448188 Iteration 92 RMS(Cart)= 0.00640199 RMS(Int)= 0.00446309 Iteration 93 RMS(Cart)= 0.00640199 RMS(Int)= 0.00448188 Iteration 94 RMS(Cart)= 0.00640201 RMS(Int)= 0.00446309 Iteration 95 RMS(Cart)= 0.00640202 RMS(Int)= 0.00448188 Iteration 96 RMS(Cart)= 0.00640204 RMS(Int)= 0.00446310 Iteration 97 RMS(Cart)= 0.00640204 RMS(Int)= 0.00448188 Iteration 98 RMS(Cart)= 0.00640205 RMS(Int)= 0.00446310 Iteration 99 RMS(Cart)= 0.00640206 RMS(Int)= 0.00448188 Iteration100 RMS(Cart)= 0.00640207 RMS(Int)= 0.00446310 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.03854257 RMS(Int)= 0.00517710 Iteration 2 RMS(Cart)= 0.01197120 RMS(Int)= 0.00365644 Iteration 3 RMS(Cart)= 0.00024361 RMS(Int)= 0.00365857 Iteration 4 RMS(Cart)= 0.00114126 RMS(Int)= 0.00372877 Iteration 5 RMS(Cart)= 0.00398694 RMS(Int)= 0.00391867 Iteration 6 RMS(Cart)= 0.00473346 RMS(Int)= 0.00393817 Iteration 7 RMS(Cart)= 0.00536077 RMS(Int)= 0.00402352 Iteration 8 RMS(Cart)= 0.00541412 RMS(Int)= 0.00395755 Iteration 9 RMS(Cart)= 0.00544669 RMS(Int)= 0.00402916 Iteration 10 RMS(Cart)= 0.00548016 RMS(Int)= 0.00396975 Iteration 11 RMS(Cart)= 0.00549793 RMS(Int)= 0.00403199 Iteration 12 RMS(Cart)= 0.00552466 RMS(Int)= 0.00397898 Iteration 13 RMS(Cart)= 0.00553769 RMS(Int)= 0.00403393 Iteration 14 RMS(Cart)= 0.00555943 RMS(Int)= 0.00398619 Iteration 15 RMS(Cart)= 0.00556939 RMS(Int)= 0.00403531 Iteration 16 RMS(Cart)= 0.00558724 RMS(Int)= 0.00399193 Iteration 17 RMS(Cart)= 0.00559505 RMS(Int)= 0.00403633 Iteration 18 RMS(Cart)= 0.00560982 RMS(Int)= 0.00399657 Iteration 19 RMS(Cart)= 0.00561605 RMS(Int)= 0.00403710 Iteration 20 RMS(Cart)= 0.00562834 RMS(Int)= 0.00400035 Iteration 21 RMS(Cart)= 0.00563337 RMS(Int)= 0.00403770 Iteration 22 RMS(Cart)= 0.00564364 RMS(Int)= 0.00400346 Iteration 23 RMS(Cart)= 0.00564775 RMS(Int)= 0.00403817 Iteration 24 RMS(Cart)= 0.00565636 RMS(Int)= 0.00400604 Iteration 25 RMS(Cart)= 0.00565975 RMS(Int)= 0.00403854 Iteration 26 RMS(Cart)= 0.00566699 RMS(Int)= 0.00400819 Iteration 27 RMS(Cart)= 0.00566979 RMS(Int)= 0.00403884 Iteration 28 RMS(Cart)= 0.00567589 RMS(Int)= 0.00400998 Iteration 29 RMS(Cart)= 0.00567822 RMS(Int)= 0.00403908 Iteration 30 RMS(Cart)= 0.00568337 RMS(Int)= 0.00401148 Iteration 31 RMS(Cart)= 0.00568532 RMS(Int)= 0.00403927 Iteration 32 RMS(Cart)= 0.00568968 RMS(Int)= 0.00401275 Iteration 33 RMS(Cart)= 0.00569131 RMS(Int)= 0.00403944 Iteration 34 RMS(Cart)= 0.00569500 RMS(Int)= 0.00401381 Iteration 35 RMS(Cart)= 0.00569637 RMS(Int)= 0.00403957 Iteration 36 RMS(Cart)= 0.00569950 RMS(Int)= 0.00401471 Iteration 37 RMS(Cart)= 0.00570065 RMS(Int)= 0.00403968 Iteration 38 RMS(Cart)= 0.00570330 RMS(Int)= 0.00401547 Iteration 39 RMS(Cart)= 0.00570428 RMS(Int)= 0.00403977 Iteration 40 RMS(Cart)= 0.00570653 RMS(Int)= 0.00401611 Iteration 41 RMS(Cart)= 0.00570735 RMS(Int)= 0.00403985 Iteration 42 RMS(Cart)= 0.00570926 RMS(Int)= 0.00401666 Iteration 43 RMS(Cart)= 0.00570996 RMS(Int)= 0.00403991 Iteration 44 RMS(Cart)= 0.00571159 RMS(Int)= 0.00401712 Iteration 45 RMS(Cart)= 0.00571218 RMS(Int)= 0.00403997 Iteration 46 RMS(Cart)= 0.00571356 RMS(Int)= 0.00401751 Iteration 47 RMS(Cart)= 0.00571406 RMS(Int)= 0.00404001 Iteration 48 RMS(Cart)= 0.00571523 RMS(Int)= 0.00401784 Iteration 49 RMS(Cart)= 0.00571566 RMS(Int)= 0.00404005 Iteration 50 RMS(Cart)= 0.00571666 RMS(Int)= 0.00401813 Iteration 51 RMS(Cart)= 0.00571702 RMS(Int)= 0.00404008 Iteration 52 RMS(Cart)= 0.00571787 RMS(Int)= 0.00401837 Iteration 53 RMS(Cart)= 0.00571818 RMS(Int)= 0.00404011 Iteration 54 RMS(Cart)= 0.00571890 RMS(Int)= 0.00401857 Iteration 55 RMS(Cart)= 0.00571916 RMS(Int)= 0.00404014 Iteration 56 RMS(Cart)= 0.00571978 RMS(Int)= 0.00401875 Iteration 57 RMS(Cart)= 0.00572000 RMS(Int)= 0.00404015 Iteration 58 RMS(Cart)= 0.00572052 RMS(Int)= 0.00401889 Iteration 59 RMS(Cart)= 0.00572071 RMS(Int)= 0.00404017 Iteration 60 RMS(Cart)= 0.00572116 RMS(Int)= 0.00401902 Iteration 61 RMS(Cart)= 0.00572132 RMS(Int)= 0.00404019 Iteration 62 RMS(Cart)= 0.00572170 RMS(Int)= 0.00401913 Iteration 63 RMS(Cart)= 0.00572183 RMS(Int)= 0.00404020 Iteration 64 RMS(Cart)= 0.00572216 RMS(Int)= 0.00401922 Iteration 65 RMS(Cart)= 0.00572227 RMS(Int)= 0.00404021 Iteration 66 RMS(Cart)= 0.00572255 RMS(Int)= 0.00401930 Iteration 67 RMS(Cart)= 0.00572265 RMS(Int)= 0.00404022 Iteration 68 RMS(Cart)= 0.00572288 RMS(Int)= 0.00401936 Iteration 69 RMS(Cart)= 0.00572297 RMS(Int)= 0.00404022 Iteration 70 RMS(Cart)= 0.00572317 RMS(Int)= 0.00401942 Iteration 71 RMS(Cart)= 0.00572324 RMS(Int)= 0.00404023 Iteration 72 RMS(Cart)= 0.00572341 RMS(Int)= 0.00401947 Iteration 73 RMS(Cart)= 0.00572347 RMS(Int)= 0.00404024 Iteration 74 RMS(Cart)= 0.00572362 RMS(Int)= 0.00401951 Iteration 75 RMS(Cart)= 0.00572367 RMS(Int)= 0.00404024 Iteration 76 RMS(Cart)= 0.00572379 RMS(Int)= 0.00401954 Iteration 77 RMS(Cart)= 0.00572384 RMS(Int)= 0.00404024 Iteration 78 RMS(Cart)= 0.00572394 RMS(Int)= 0.00401957 Iteration 79 RMS(Cart)= 0.00572398 RMS(Int)= 0.00404025 Iteration 80 RMS(Cart)= 0.00572407 RMS(Int)= 0.00401960 Iteration 81 RMS(Cart)= 0.00572410 RMS(Int)= 0.00404025 Iteration 82 RMS(Cart)= 0.00572418 RMS(Int)= 0.00401962 Iteration 83 RMS(Cart)= 0.00572421 RMS(Int)= 0.00404025 Iteration 84 RMS(Cart)= 0.00572427 RMS(Int)= 0.00401964 Iteration 85 RMS(Cart)= 0.00572430 RMS(Int)= 0.00404026 Iteration 86 RMS(Cart)= 0.00572436 RMS(Int)= 0.00401965 Iteration 87 RMS(Cart)= 0.00572438 RMS(Int)= 0.00404026 Iteration 88 RMS(Cart)= 0.00572443 RMS(Int)= 0.00401967 Iteration 89 RMS(Cart)= 0.00572444 RMS(Int)= 0.00404026 Iteration 90 RMS(Cart)= 0.00572449 RMS(Int)= 0.00401968 Iteration 91 RMS(Cart)= 0.00572450 RMS(Int)= 0.00404026 Iteration 92 RMS(Cart)= 0.00572453 RMS(Int)= 0.00401969 Iteration 93 RMS(Cart)= 0.00572455 RMS(Int)= 0.00404026 Iteration 94 RMS(Cart)= 0.00572457 RMS(Int)= 0.00401970 Iteration 95 RMS(Cart)= 0.00572458 RMS(Int)= 0.00404026 Iteration 96 RMS(Cart)= 0.00572461 RMS(Int)= 0.00401970 Iteration 97 RMS(Cart)= 0.00572462 RMS(Int)= 0.00404026 Iteration 98 RMS(Cart)= 0.00572464 RMS(Int)= 0.00401971 Iteration 99 RMS(Cart)= 0.00572464 RMS(Int)= 0.00404026 Iteration100 RMS(Cart)= 0.00572466 RMS(Int)= 0.00401971 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.03659634 RMS(Int)= 0.00460421 Iteration 2 RMS(Cart)= 0.01061360 RMS(Int)= 0.00326260 Iteration 3 RMS(Cart)= 0.00023352 RMS(Int)= 0.00326608 Iteration 4 RMS(Cart)= 0.00125520 RMS(Int)= 0.00334784 Iteration 5 RMS(Cart)= 0.00376016 RMS(Int)= 0.00350958 Iteration 6 RMS(Cart)= 0.00425034 RMS(Int)= 0.00349899 Iteration 7 RMS(Cart)= 0.00470658 RMS(Int)= 0.00358379 Iteration 8 RMS(Cart)= 0.00475170 RMS(Int)= 0.00351741 Iteration 9 RMS(Cart)= 0.00478264 RMS(Int)= 0.00358938 Iteration 10 RMS(Cart)= 0.00481246 RMS(Int)= 0.00352924 Iteration 11 RMS(Cart)= 0.00482996 RMS(Int)= 0.00359237 Iteration 12 RMS(Cart)= 0.00485377 RMS(Int)= 0.00353809 Iteration 13 RMS(Cart)= 0.00486642 RMS(Int)= 0.00359440 Iteration 14 RMS(Cart)= 0.00488583 RMS(Int)= 0.00354495 Iteration 15 RMS(Cart)= 0.00489543 RMS(Int)= 0.00359584 Iteration 16 RMS(Cart)= 0.00491143 RMS(Int)= 0.00355040 Iteration 17 RMS(Cart)= 0.00491893 RMS(Int)= 0.00359691 Iteration 18 RMS(Cart)= 0.00493224 RMS(Int)= 0.00355481 Iteration 19 RMS(Cart)= 0.00493823 RMS(Int)= 0.00359772 Iteration 20 RMS(Cart)= 0.00494937 RMS(Int)= 0.00355841 Iteration 21 RMS(Cart)= 0.00495423 RMS(Int)= 0.00359834 Iteration 22 RMS(Cart)= 0.00496361 RMS(Int)= 0.00356139 Iteration 23 RMS(Cart)= 0.00496759 RMS(Int)= 0.00359884 Iteration 24 RMS(Cart)= 0.00497552 RMS(Int)= 0.00356387 Iteration 25 RMS(Cart)= 0.00497881 RMS(Int)= 0.00359923 Iteration 26 RMS(Cart)= 0.00498554 RMS(Int)= 0.00356595 Iteration 27 RMS(Cart)= 0.00498828 RMS(Int)= 0.00359955 Iteration 28 RMS(Cart)= 0.00499400 RMS(Int)= 0.00356770 Iteration 29 RMS(Cart)= 0.00499630 RMS(Int)= 0.00359981 Iteration 30 RMS(Cart)= 0.00500118 RMS(Int)= 0.00356918 Iteration 31 RMS(Cart)= 0.00500312 RMS(Int)= 0.00360002 Iteration 32 RMS(Cart)= 0.00500729 RMS(Int)= 0.00357044 Iteration 33 RMS(Cart)= 0.00500893 RMS(Int)= 0.00360020 Iteration 34 RMS(Cart)= 0.00501249 RMS(Int)= 0.00357151 Iteration 35 RMS(Cart)= 0.00501388 RMS(Int)= 0.00360035 Iteration 36 RMS(Cart)= 0.00501693 RMS(Int)= 0.00357242 Iteration 37 RMS(Cart)= 0.00501812 RMS(Int)= 0.00360047 Iteration 38 RMS(Cart)= 0.00502073 RMS(Int)= 0.00357319 Iteration 39 RMS(Cart)= 0.00502174 RMS(Int)= 0.00360058 Iteration 40 RMS(Cart)= 0.00502399 RMS(Int)= 0.00357386 Iteration 41 RMS(Cart)= 0.00502485 RMS(Int)= 0.00360066 Iteration 42 RMS(Cart)= 0.00502678 RMS(Int)= 0.00357443 Iteration 43 RMS(Cart)= 0.00502752 RMS(Int)= 0.00360074 Iteration 44 RMS(Cart)= 0.00502918 RMS(Int)= 0.00357492 Iteration 45 RMS(Cart)= 0.00502981 RMS(Int)= 0.00360080 Iteration 46 RMS(Cart)= 0.00503124 RMS(Int)= 0.00357533 Iteration 47 RMS(Cart)= 0.00503178 RMS(Int)= 0.00360085 Iteration 48 RMS(Cart)= 0.00503301 RMS(Int)= 0.00357569 Iteration 49 RMS(Cart)= 0.00503347 RMS(Int)= 0.00360090 Iteration 50 RMS(Cart)= 0.00503453 RMS(Int)= 0.00357600 Iteration 51 RMS(Cart)= 0.00503493 RMS(Int)= 0.00360094 Iteration 52 RMS(Cart)= 0.00503584 RMS(Int)= 0.00357627 Iteration 53 RMS(Cart)= 0.00503619 RMS(Int)= 0.00360097 Iteration 54 RMS(Cart)= 0.00503697 RMS(Int)= 0.00357650 Iteration 55 RMS(Cart)= 0.00503727 RMS(Int)= 0.00360100 Iteration 56 RMS(Cart)= 0.00503794 RMS(Int)= 0.00357670 Iteration 57 RMS(Cart)= 0.00503820 RMS(Int)= 0.00360103 Iteration 58 RMS(Cart)= 0.00503878 RMS(Int)= 0.00357687 Iteration 59 RMS(Cart)= 0.00503900 RMS(Int)= 0.00360105 Iteration 60 RMS(Cart)= 0.00503950 RMS(Int)= 0.00357701 Iteration 61 RMS(Cart)= 0.00503969 RMS(Int)= 0.00360107 Iteration 62 RMS(Cart)= 0.00504012 RMS(Int)= 0.00357714 Iteration 63 RMS(Cart)= 0.00504029 RMS(Int)= 0.00360108 Iteration 64 RMS(Cart)= 0.00504066 RMS(Int)= 0.00357725 Iteration 65 RMS(Cart)= 0.00504080 RMS(Int)= 0.00360109 Iteration 66 RMS(Cart)= 0.00504112 RMS(Int)= 0.00357734 Iteration 67 RMS(Cart)= 0.00504124 RMS(Int)= 0.00360111 Iteration 68 RMS(Cart)= 0.00504152 RMS(Int)= 0.00357742 Iteration 69 RMS(Cart)= 0.00504163 RMS(Int)= 0.00360112 Iteration 70 RMS(Cart)= 0.00504187 RMS(Int)= 0.00357749 Iteration 71 RMS(Cart)= 0.00504196 RMS(Int)= 0.00360112 Iteration 72 RMS(Cart)= 0.00504216 RMS(Int)= 0.00357755 Iteration 73 RMS(Cart)= 0.00504224 RMS(Int)= 0.00360113 Iteration 74 RMS(Cart)= 0.00504242 RMS(Int)= 0.00357760 Iteration 75 RMS(Cart)= 0.00504249 RMS(Int)= 0.00360114 Iteration 76 RMS(Cart)= 0.00504264 RMS(Int)= 0.00357765 Iteration 77 RMS(Cart)= 0.00504270 RMS(Int)= 0.00360114 Iteration 78 RMS(Cart)= 0.00504283 RMS(Int)= 0.00357769 Iteration 79 RMS(Cart)= 0.00504288 RMS(Int)= 0.00360115 Iteration 80 RMS(Cart)= 0.00504300 RMS(Int)= 0.00357772 Iteration 81 RMS(Cart)= 0.00504304 RMS(Int)= 0.00360115 Iteration 82 RMS(Cart)= 0.00504314 RMS(Int)= 0.00357775 Iteration 83 RMS(Cart)= 0.00504318 RMS(Int)= 0.00360116 Iteration 84 RMS(Cart)= 0.00504326 RMS(Int)= 0.00357777 Iteration 85 RMS(Cart)= 0.00504329 RMS(Int)= 0.00360116 Iteration 86 RMS(Cart)= 0.00504337 RMS(Int)= 0.00357779 Iteration 87 RMS(Cart)= 0.00504340 RMS(Int)= 0.00360116 Iteration 88 RMS(Cart)= 0.00504346 RMS(Int)= 0.00357781 Iteration 89 RMS(Cart)= 0.00504348 RMS(Int)= 0.00360116 Iteration 90 RMS(Cart)= 0.00504354 RMS(Int)= 0.00357783 Iteration 91 RMS(Cart)= 0.00504356 RMS(Int)= 0.00360117 Iteration 92 RMS(Cart)= 0.00504361 RMS(Int)= 0.00357784 Iteration 93 RMS(Cart)= 0.00504362 RMS(Int)= 0.00360117 Iteration 94 RMS(Cart)= 0.00504367 RMS(Int)= 0.00357785 Iteration 95 RMS(Cart)= 0.00504368 RMS(Int)= 0.00360117 Iteration 96 RMS(Cart)= 0.00504372 RMS(Int)= 0.00357786 Iteration 97 RMS(Cart)= 0.00504373 RMS(Int)= 0.00360117 Iteration 98 RMS(Cart)= 0.00504376 RMS(Int)= 0.00357787 Iteration 99 RMS(Cart)= 0.00504377 RMS(Int)= 0.00360117 Iteration100 RMS(Cart)= 0.00504380 RMS(Int)= 0.00357788 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.03465431 RMS(Int)= 0.00403764 Iteration 2 RMS(Cart)= 0.00926012 RMS(Int)= 0.00287247 Iteration 3 RMS(Cart)= 0.00023614 RMS(Int)= 0.00287823 Iteration 4 RMS(Cart)= 0.00145096 RMS(Int)= 0.00297461 Iteration 5 RMS(Cart)= 0.00341850 RMS(Int)= 0.00309943 Iteration 6 RMS(Cart)= 0.00379509 RMS(Int)= 0.00308113 Iteration 7 RMS(Cart)= 0.00412188 RMS(Int)= 0.00315273 Iteration 8 RMS(Cart)= 0.00415073 RMS(Int)= 0.00309315 Iteration 9 RMS(Cart)= 0.00417030 RMS(Int)= 0.00315629 Iteration 10 RMS(Cart)= 0.00418977 RMS(Int)= 0.00310119 Iteration 11 RMS(Cart)= 0.00420140 RMS(Int)= 0.00315832 Iteration 12 RMS(Cart)= 0.00421724 RMS(Int)= 0.00310735 Iteration 13 RMS(Cart)= 0.00422594 RMS(Int)= 0.00315976 Iteration 14 RMS(Cart)= 0.00423903 RMS(Int)= 0.00311223 Iteration 15 RMS(Cart)= 0.00424580 RMS(Int)= 0.00316082 Iteration 16 RMS(Cart)= 0.00425673 RMS(Int)= 0.00311616 Iteration 17 RMS(Cart)= 0.00426212 RMS(Int)= 0.00316163 Iteration 18 RMS(Cart)= 0.00427131 RMS(Int)= 0.00311938 Iteration 19 RMS(Cart)= 0.00427568 RMS(Int)= 0.00316227 Iteration 20 RMS(Cart)= 0.00428345 RMS(Int)= 0.00312204 Iteration 21 RMS(Cart)= 0.00428705 RMS(Int)= 0.00316277 Iteration 22 RMS(Cart)= 0.00429366 RMS(Int)= 0.00312427 Iteration 23 RMS(Cart)= 0.00429665 RMS(Int)= 0.00316317 Iteration 24 RMS(Cart)= 0.00430229 RMS(Int)= 0.00312614 Iteration 25 RMS(Cart)= 0.00430479 RMS(Int)= 0.00316350 Iteration 26 RMS(Cart)= 0.00430963 RMS(Int)= 0.00312773 Iteration 27 RMS(Cart)= 0.00431173 RMS(Int)= 0.00316377 Iteration 28 RMS(Cart)= 0.00431589 RMS(Int)= 0.00312907 Iteration 29 RMS(Cart)= 0.00431767 RMS(Int)= 0.00316400 Iteration 30 RMS(Cart)= 0.00432125 RMS(Int)= 0.00313022 Iteration 31 RMS(Cart)= 0.00432277 RMS(Int)= 0.00316418 Iteration 32 RMS(Cart)= 0.00432586 RMS(Int)= 0.00313121 Iteration 33 RMS(Cart)= 0.00432716 RMS(Int)= 0.00316434 Iteration 34 RMS(Cart)= 0.00432982 RMS(Int)= 0.00313206 Iteration 35 RMS(Cart)= 0.00433094 RMS(Int)= 0.00316447 Iteration 36 RMS(Cart)= 0.00433325 RMS(Int)= 0.00313279 Iteration 37 RMS(Cart)= 0.00433420 RMS(Int)= 0.00316459 Iteration 38 RMS(Cart)= 0.00433620 RMS(Int)= 0.00313342 Iteration 39 RMS(Cart)= 0.00433703 RMS(Int)= 0.00316468 Iteration 40 RMS(Cart)= 0.00433876 RMS(Int)= 0.00313396 Iteration 41 RMS(Cart)= 0.00433948 RMS(Int)= 0.00316477 Iteration 42 RMS(Cart)= 0.00434098 RMS(Int)= 0.00313443 Iteration 43 RMS(Cart)= 0.00434160 RMS(Int)= 0.00316484 Iteration 44 RMS(Cart)= 0.00434291 RMS(Int)= 0.00313484 Iteration 45 RMS(Cart)= 0.00434344 RMS(Int)= 0.00316490 Iteration 46 RMS(Cart)= 0.00434458 RMS(Int)= 0.00313519 Iteration 47 RMS(Cart)= 0.00434504 RMS(Int)= 0.00316495 Iteration 48 RMS(Cart)= 0.00434603 RMS(Int)= 0.00313550 Iteration 49 RMS(Cart)= 0.00434643 RMS(Int)= 0.00316499 Iteration 50 RMS(Cart)= 0.00434729 RMS(Int)= 0.00313576 Iteration 51 RMS(Cart)= 0.00434764 RMS(Int)= 0.00316503 Iteration 52 RMS(Cart)= 0.00434839 RMS(Int)= 0.00313599 Iteration 53 RMS(Cart)= 0.00434870 RMS(Int)= 0.00316507 Iteration 54 RMS(Cart)= 0.00434935 RMS(Int)= 0.00313620 Iteration 55 RMS(Cart)= 0.00434961 RMS(Int)= 0.00316510 Iteration 56 RMS(Cart)= 0.00435018 RMS(Int)= 0.00313637 Iteration 57 RMS(Cart)= 0.00435041 RMS(Int)= 0.00316512 Iteration 58 RMS(Cart)= 0.00435091 RMS(Int)= 0.00313653 Iteration 59 RMS(Cart)= 0.00435111 RMS(Int)= 0.00316514 Iteration 60 RMS(Cart)= 0.00435154 RMS(Int)= 0.00313666 Iteration 61 RMS(Cart)= 0.00435171 RMS(Int)= 0.00316516 Iteration 62 RMS(Cart)= 0.00435209 RMS(Int)= 0.00313677 Iteration 63 RMS(Cart)= 0.00435224 RMS(Int)= 0.00316518 Iteration 64 RMS(Cart)= 0.00435257 RMS(Int)= 0.00313688 Iteration 65 RMS(Cart)= 0.00435270 RMS(Int)= 0.00316519 Iteration 66 RMS(Cart)= 0.00435299 RMS(Int)= 0.00313696 Iteration 67 RMS(Cart)= 0.00435311 RMS(Int)= 0.00316521 Iteration 68 RMS(Cart)= 0.00435336 RMS(Int)= 0.00313704 Iteration 69 RMS(Cart)= 0.00435346 RMS(Int)= 0.00316522 Iteration 70 RMS(Cart)= 0.00435368 RMS(Int)= 0.00313711 Iteration 71 RMS(Cart)= 0.00435376 RMS(Int)= 0.00316523 Iteration 72 RMS(Cart)= 0.00435395 RMS(Int)= 0.00313717 Iteration 73 RMS(Cart)= 0.00435403 RMS(Int)= 0.00316523 Iteration 74 RMS(Cart)= 0.00435420 RMS(Int)= 0.00313722 Iteration 75 RMS(Cart)= 0.00435426 RMS(Int)= 0.00316524 Iteration 76 RMS(Cart)= 0.00435441 RMS(Int)= 0.00313726 Iteration 77 RMS(Cart)= 0.00435447 RMS(Int)= 0.00316525 Iteration 78 RMS(Cart)= 0.00435460 RMS(Int)= 0.00313730 Iteration 79 RMS(Cart)= 0.00435465 RMS(Int)= 0.00316525 Iteration 80 RMS(Cart)= 0.00435476 RMS(Int)= 0.00313733 Iteration 81 RMS(Cart)= 0.00435480 RMS(Int)= 0.00316526 Iteration 82 RMS(Cart)= 0.00435490 RMS(Int)= 0.00313736 Iteration 83 RMS(Cart)= 0.00435494 RMS(Int)= 0.00316526 Iteration 84 RMS(Cart)= 0.00435502 RMS(Int)= 0.00313739 Iteration 85 RMS(Cart)= 0.00435505 RMS(Int)= 0.00316527 Iteration 86 RMS(Cart)= 0.00435513 RMS(Int)= 0.00313741 Iteration 87 RMS(Cart)= 0.00435516 RMS(Int)= 0.00316527 Iteration 88 RMS(Cart)= 0.00435522 RMS(Int)= 0.00313743 Iteration 89 RMS(Cart)= 0.00435525 RMS(Int)= 0.00316527 Iteration 90 RMS(Cart)= 0.00435530 RMS(Int)= 0.00313745 Iteration 91 RMS(Cart)= 0.00435533 RMS(Int)= 0.00316527 Iteration 92 RMS(Cart)= 0.00435538 RMS(Int)= 0.00313746 Iteration 93 RMS(Cart)= 0.00435540 RMS(Int)= 0.00316528 Iteration 94 RMS(Cart)= 0.00435544 RMS(Int)= 0.00313748 Iteration 95 RMS(Cart)= 0.00435546 RMS(Int)= 0.00316528 Iteration 96 RMS(Cart)= 0.00435549 RMS(Int)= 0.00313749 Iteration 97 RMS(Cart)= 0.00435551 RMS(Int)= 0.00316528 Iteration 98 RMS(Cart)= 0.00435554 RMS(Int)= 0.00313750 Iteration 99 RMS(Cart)= 0.00435555 RMS(Int)= 0.00316528 Iteration100 RMS(Cart)= 0.00435558 RMS(Int)= 0.00313751 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.03271721 RMS(Int)= 0.00347867 Iteration 2 RMS(Cart)= 0.00791077 RMS(Int)= 0.00248757 Iteration 3 RMS(Cart)= 0.00026172 RMS(Int)= 0.00249811 Iteration 4 RMS(Cart)= 0.00179138 RMS(Int)= 0.00261092 Iteration 5 RMS(Cart)= 0.00297509 RMS(Int)= 0.00268869 Iteration 6 RMS(Cart)= 0.00342905 RMS(Int)= 0.00270345 Iteration 7 RMS(Cart)= 0.00367489 RMS(Int)= 0.00273418 Iteration 8 RMS(Cart)= 0.00367636 RMS(Int)= 0.00270353 Iteration 9 RMS(Cart)= 0.00367724 RMS(Int)= 0.00273440 Iteration 10 RMS(Cart)= 0.00367544 RMS(Int)= 0.00270293 Iteration 11 RMS(Cart)= 0.00367467 RMS(Int)= 0.00273431 Iteration 12 RMS(Cart)= 0.00367306 RMS(Int)= 0.00270239 Iteration 13 RMS(Cart)= 0.00367236 RMS(Int)= 0.00273422 Iteration 14 RMS(Cart)= 0.00367094 RMS(Int)= 0.00270192 Iteration 15 RMS(Cart)= 0.00367032 RMS(Int)= 0.00273414 Iteration 16 RMS(Cart)= 0.00366907 RMS(Int)= 0.00270150 Iteration 17 RMS(Cart)= 0.00366852 RMS(Int)= 0.00273407 Iteration 18 RMS(Cart)= 0.00366742 RMS(Int)= 0.00270113 Iteration 19 RMS(Cart)= 0.00366694 RMS(Int)= 0.00273401 Iteration 20 RMS(Cart)= 0.00366597 RMS(Int)= 0.00270080 Iteration 21 RMS(Cart)= 0.00366555 RMS(Int)= 0.00273395 Iteration 22 RMS(Cart)= 0.00366470 RMS(Int)= 0.00270051 Iteration 23 RMS(Cart)= 0.00366432 RMS(Int)= 0.00273390 Iteration 24 RMS(Cart)= 0.00366358 RMS(Int)= 0.00270026 Iteration 25 RMS(Cart)= 0.00366325 RMS(Int)= 0.00273386 Iteration 26 RMS(Cart)= 0.00366260 RMS(Int)= 0.00270004 Iteration 27 RMS(Cart)= 0.00366231 RMS(Int)= 0.00273382 Iteration 28 RMS(Cart)= 0.00366174 RMS(Int)= 0.00269985 Iteration 29 RMS(Cart)= 0.00366148 RMS(Int)= 0.00273378 Iteration 30 RMS(Cart)= 0.00366098 RMS(Int)= 0.00269967 Iteration 31 RMS(Cart)= 0.00366076 RMS(Int)= 0.00273375 Iteration 32 RMS(Cart)= 0.00366032 RMS(Int)= 0.00269952 Iteration 33 RMS(Cart)= 0.00366013 RMS(Int)= 0.00273373 Iteration 34 RMS(Cart)= 0.00365974 RMS(Int)= 0.00269939 Iteration 35 RMS(Cart)= 0.00365957 RMS(Int)= 0.00273371 Iteration 36 RMS(Cart)= 0.00365924 RMS(Int)= 0.00269928 Iteration 37 RMS(Cart)= 0.00365908 RMS(Int)= 0.00273369 Iteration 38 RMS(Cart)= 0.00365879 RMS(Int)= 0.00269918 Iteration 39 RMS(Cart)= 0.00365866 RMS(Int)= 0.00273367 Iteration 40 RMS(Cart)= 0.00365840 RMS(Int)= 0.00269909 Iteration 41 RMS(Cart)= 0.00365829 RMS(Int)= 0.00273365 Iteration 42 RMS(Cart)= 0.00365806 RMS(Int)= 0.00269901 Iteration 43 RMS(Cart)= 0.00365796 RMS(Int)= 0.00273364 Iteration 44 RMS(Cart)= 0.00365777 RMS(Int)= 0.00269895 Iteration 45 RMS(Cart)= 0.00365768 RMS(Int)= 0.00273363 Iteration 46 RMS(Cart)= 0.00365751 RMS(Int)= 0.00269889 Iteration 47 RMS(Cart)= 0.00365743 RMS(Int)= 0.00273362 Iteration 48 RMS(Cart)= 0.00365728 RMS(Int)= 0.00269884 Iteration 49 RMS(Cart)= 0.00365721 RMS(Int)= 0.00273361 Iteration 50 RMS(Cart)= 0.00365708 RMS(Int)= 0.00269879 Iteration 51 RMS(Cart)= 0.00365702 RMS(Int)= 0.00273360 Iteration 52 RMS(Cart)= 0.00365691 RMS(Int)= 0.00269875 Iteration 53 RMS(Cart)= 0.00365686 RMS(Int)= 0.00273359 Iteration 54 RMS(Cart)= 0.00365676 RMS(Int)= 0.00269872 Iteration 55 RMS(Cart)= 0.00365671 RMS(Int)= 0.00273359 Iteration 56 RMS(Cart)= 0.00365663 RMS(Int)= 0.00269869 Iteration 57 RMS(Cart)= 0.00365659 RMS(Int)= 0.00273358 Iteration 58 RMS(Cart)= 0.00365651 RMS(Int)= 0.00269866 Iteration 59 RMS(Cart)= 0.00365648 RMS(Int)= 0.00273358 Iteration 60 RMS(Cart)= 0.00365641 RMS(Int)= 0.00269864 Iteration 61 RMS(Cart)= 0.00365638 RMS(Int)= 0.00273357 Iteration 62 RMS(Cart)= 0.00365632 RMS(Int)= 0.00269862 Iteration 63 RMS(Cart)= 0.00365630 RMS(Int)= 0.00273357 Iteration 64 RMS(Cart)= 0.00365624 RMS(Int)= 0.00269860 Iteration 65 RMS(Cart)= 0.00365622 RMS(Int)= 0.00273356 Iteration 66 RMS(Cart)= 0.00365618 RMS(Int)= 0.00269858 Iteration 67 RMS(Cart)= 0.00365616 RMS(Int)= 0.00273356 Iteration 68 RMS(Cart)= 0.00365612 RMS(Int)= 0.00269857 Iteration 69 RMS(Cart)= 0.00365610 RMS(Int)= 0.00273356 Iteration 70 RMS(Cart)= 0.00365607 RMS(Int)= 0.00269856 Iteration 71 RMS(Cart)= 0.00365605 RMS(Int)= 0.00273356 Iteration 72 RMS(Cart)= 0.00365602 RMS(Int)= 0.00269855 Iteration 73 RMS(Cart)= 0.00365601 RMS(Int)= 0.00273356 Iteration 74 RMS(Cart)= 0.00365598 RMS(Int)= 0.00269854 Iteration 75 RMS(Cart)= 0.00365597 RMS(Int)= 0.00273355 Iteration 76 RMS(Cart)= 0.00365595 RMS(Int)= 0.00269853 Iteration 77 RMS(Cart)= 0.00365594 RMS(Int)= 0.00273355 Iteration 78 RMS(Cart)= 0.00365592 RMS(Int)= 0.00269853 Iteration 79 RMS(Cart)= 0.00365591 RMS(Int)= 0.00273355 Iteration 80 RMS(Cart)= 0.00365589 RMS(Int)= 0.00269852 Iteration 81 RMS(Cart)= 0.00365589 RMS(Int)= 0.00273355 Iteration 82 RMS(Cart)= 0.00365587 RMS(Int)= 0.00269851 Iteration 83 RMS(Cart)= 0.00365586 RMS(Int)= 0.00273355 Iteration 84 RMS(Cart)= 0.00365585 RMS(Int)= 0.00269851 Iteration 85 RMS(Cart)= 0.00365585 RMS(Int)= 0.00273355 Iteration 86 RMS(Cart)= 0.00365583 RMS(Int)= 0.00269851 Iteration 87 RMS(Cart)= 0.00365583 RMS(Int)= 0.00273355 Iteration 88 RMS(Cart)= 0.00365582 RMS(Int)= 0.00269850 Iteration 89 RMS(Cart)= 0.00365581 RMS(Int)= 0.00273355 Iteration 90 RMS(Cart)= 0.00365581 RMS(Int)= 0.00269850 Iteration 91 RMS(Cart)= 0.00365580 RMS(Int)= 0.00273355 Iteration 92 RMS(Cart)= 0.00365579 RMS(Int)= 0.00269850 Iteration 93 RMS(Cart)= 0.00365579 RMS(Int)= 0.00273355 Iteration 94 RMS(Cart)= 0.00365578 RMS(Int)= 0.00269850 Iteration 95 RMS(Cart)= 0.00365578 RMS(Int)= 0.00273355 Iteration 96 RMS(Cart)= 0.00365578 RMS(Int)= 0.00269849 Iteration 97 RMS(Cart)= 0.00365577 RMS(Int)= 0.00273355 Iteration 98 RMS(Cart)= 0.00365577 RMS(Int)= 0.00269849 Iteration 99 RMS(Cart)= 0.00365577 RMS(Int)= 0.00273354 Iteration100 RMS(Cart)= 0.00365576 RMS(Int)= 0.00269849 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.03078598 RMS(Int)= 0.00292963 Iteration 2 RMS(Cart)= 0.00656563 RMS(Int)= 0.00211061 Iteration 3 RMS(Cart)= 0.00035436 RMS(Int)= 0.00213380 Iteration 4 RMS(Cart)= 0.00219837 RMS(Int)= 0.00225052 Iteration 5 RMS(Cart)= 0.00253559 RMS(Int)= 0.00224681 Iteration 6 RMS(Cart)= 0.00287082 RMS(Int)= 0.00230114 Iteration 7 RMS(Cart)= 0.00288912 RMS(Int)= 0.00225526 Iteration 8 RMS(Cart)= 0.00290344 RMS(Int)= 0.00230382 Iteration 9 RMS(Cart)= 0.00291638 RMS(Int)= 0.00226126 Iteration 10 RMS(Cart)= 0.00292533 RMS(Int)= 0.00230546 Iteration 11 RMS(Cart)= 0.00293716 RMS(Int)= 0.00226629 Iteration 12 RMS(Cart)= 0.00294460 RMS(Int)= 0.00230674 Iteration 13 RMS(Cart)= 0.00295563 RMS(Int)= 0.00227067 Iteration 14 RMS(Cart)= 0.00296207 RMS(Int)= 0.00230777 Iteration 15 RMS(Cart)= 0.00297247 RMS(Int)= 0.00227457 Iteration 16 RMS(Cart)= 0.00297820 RMS(Int)= 0.00230864 Iteration 17 RMS(Cart)= 0.00298816 RMS(Int)= 0.00227811 Iteration 18 RMS(Cart)= 0.00299337 RMS(Int)= 0.00230938 Iteration 19 RMS(Cart)= 0.00300299 RMS(Int)= 0.00228140 Iteration 20 RMS(Cart)= 0.00300782 RMS(Int)= 0.00231002 Iteration 21 RMS(Cart)= 0.00301723 RMS(Int)= 0.00228450 Iteration 22 RMS(Cart)= 0.00302177 RMS(Int)= 0.00231058 Iteration 23 RMS(Cart)= 0.00303105 RMS(Int)= 0.00228745 Iteration 24 RMS(Cart)= 0.00303538 RMS(Int)= 0.00231109 Iteration 25 RMS(Cart)= 0.00304463 RMS(Int)= 0.00229029 Iteration 26 RMS(Cart)= 0.00304881 RMS(Int)= 0.00231154 Iteration 27 RMS(Cart)= 0.00305811 RMS(Int)= 0.00229307 Iteration 28 RMS(Cart)= 0.00306218 RMS(Int)= 0.00231195 Iteration 29 RMS(Cart)= 0.00307160 RMS(Int)= 0.00229581 Iteration 30 RMS(Cart)= 0.00307562 RMS(Int)= 0.00231232 Iteration 31 RMS(Cart)= 0.00308524 RMS(Int)= 0.00229853 Iteration 32 RMS(Cart)= 0.00308924 RMS(Int)= 0.00231266 Iteration 33 RMS(Cart)= 0.00309913 RMS(Int)= 0.00230126 Iteration 34 RMS(Cart)= 0.00310315 RMS(Int)= 0.00231298 Iteration 35 RMS(Cart)= 0.00311340 RMS(Int)= 0.00230402 Iteration 36 RMS(Cart)= 0.00311746 RMS(Int)= 0.00231326 Iteration 37 RMS(Cart)= 0.00312817 RMS(Int)= 0.00230684 Iteration 38 RMS(Cart)= 0.00313232 RMS(Int)= 0.00231352 Iteration 39 RMS(Cart)= 0.00314357 RMS(Int)= 0.00230973 Iteration 40 RMS(Cart)= 0.00314783 RMS(Int)= 0.00231376 Iteration 41 RMS(Cart)= 0.00315974 RMS(Int)= 0.00231273 Iteration 42 RMS(Cart)= 0.00316415 RMS(Int)= 0.00231396 Iteration 43 RMS(Cart)= 0.00317121 RMS(Int)= 0.00231483 Iteration 44 RMS(Cart)= 0.00316275 RMS(Int)= 0.00231159 Iteration 45 RMS(Cart)= 0.00316011 RMS(Int)= 0.00231496 Iteration 46 RMS(Cart)= 0.00314827 RMS(Int)= 0.00230847 Iteration 47 RMS(Cart)= 0.00314429 RMS(Int)= 0.00231479 Iteration 48 RMS(Cart)= 0.00313265 RMS(Int)= 0.00230531 Iteration 49 RMS(Cart)= 0.00312862 RMS(Int)= 0.00231457 Iteration 50 RMS(Cart)= 0.00311729 RMS(Int)= 0.00230214 Iteration 51 RMS(Cart)= 0.00311327 RMS(Int)= 0.00231431 Iteration 52 RMS(Cart)= 0.00310235 RMS(Int)= 0.00229899 Iteration 53 RMS(Cart)= 0.00309836 RMS(Int)= 0.00231401 Iteration 54 RMS(Cart)= 0.00308795 RMS(Int)= 0.00229589 Iteration 55 RMS(Cart)= 0.00308402 RMS(Int)= 0.00231367 Iteration 56 RMS(Cart)= 0.00307420 RMS(Int)= 0.00229287 Iteration 57 RMS(Cart)= 0.00307037 RMS(Int)= 0.00231331 Iteration 58 RMS(Cart)= 0.00306120 RMS(Int)= 0.00228995 Iteration 59 RMS(Cart)= 0.00305751 RMS(Int)= 0.00231291 Iteration 60 RMS(Cart)= 0.00304903 RMS(Int)= 0.00228716 Iteration 61 RMS(Cart)= 0.00304550 RMS(Int)= 0.00231250 Iteration 62 RMS(Cart)= 0.00303775 RMS(Int)= 0.00228453 Iteration 63 RMS(Cart)= 0.00303441 RMS(Int)= 0.00231209 Iteration 64 RMS(Cart)= 0.00302739 RMS(Int)= 0.00228206 Iteration 65 RMS(Cart)= 0.00302426 RMS(Int)= 0.00231167 Iteration 66 RMS(Cart)= 0.00301796 RMS(Int)= 0.00227977 Iteration 67 RMS(Cart)= 0.00301506 RMS(Int)= 0.00231126 Iteration 68 RMS(Cart)= 0.00300945 RMS(Int)= 0.00227768 Iteration 69 RMS(Cart)= 0.00300679 RMS(Int)= 0.00231087 Iteration 70 RMS(Cart)= 0.00300184 RMS(Int)= 0.00227577 Iteration 71 RMS(Cart)= 0.00299942 RMS(Int)= 0.00231049 Iteration 72 RMS(Cart)= 0.00299509 RMS(Int)= 0.00227406 Iteration 73 RMS(Cart)= 0.00299291 RMS(Int)= 0.00231015 Iteration 74 RMS(Cart)= 0.00298913 RMS(Int)= 0.00227253 Iteration 75 RMS(Cart)= 0.00298718 RMS(Int)= 0.00230982 Iteration 76 RMS(Cart)= 0.00298391 RMS(Int)= 0.00227117 Iteration 77 RMS(Cart)= 0.00298218 RMS(Int)= 0.00230953 Iteration 78 RMS(Cart)= 0.00297937 RMS(Int)= 0.00226998 Iteration 79 RMS(Cart)= 0.00297785 RMS(Int)= 0.00230927 Iteration 80 RMS(Cart)= 0.00297543 RMS(Int)= 0.00226895 Iteration 81 RMS(Cart)= 0.00297410 RMS(Int)= 0.00230904 Iteration 82 RMS(Cart)= 0.00297204 RMS(Int)= 0.00226804 Iteration 83 RMS(Cart)= 0.00297088 RMS(Int)= 0.00230883 Iteration 84 RMS(Cart)= 0.00296912 RMS(Int)= 0.00226727 Iteration 85 RMS(Cart)= 0.00296812 RMS(Int)= 0.00230865 Iteration 86 RMS(Cart)= 0.00296663 RMS(Int)= 0.00226660 Iteration 87 RMS(Cart)= 0.00296577 RMS(Int)= 0.00230849 Iteration 88 RMS(Cart)= 0.00296451 RMS(Int)= 0.00226602 Iteration 89 RMS(Cart)= 0.00296377 RMS(Int)= 0.00230836 Iteration 90 RMS(Cart)= 0.00296270 RMS(Int)= 0.00226554 Iteration 91 RMS(Cart)= 0.00296207 RMS(Int)= 0.00230824 Iteration 92 RMS(Cart)= 0.00296117 RMS(Int)= 0.00226512 Iteration 93 RMS(Cart)= 0.00296063 RMS(Int)= 0.00230814 Iteration 94 RMS(Cart)= 0.00295987 RMS(Int)= 0.00226477 Iteration 95 RMS(Cart)= 0.00295942 RMS(Int)= 0.00230806 Iteration 96 RMS(Cart)= 0.00295878 RMS(Int)= 0.00226447 Iteration 97 RMS(Cart)= 0.00295839 RMS(Int)= 0.00230798 Iteration 98 RMS(Cart)= 0.00295785 RMS(Int)= 0.00226422 Iteration 99 RMS(Cart)= 0.00295753 RMS(Int)= 0.00230792 Iteration100 RMS(Cart)= 0.00295707 RMS(Int)= 0.00226400 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.02886180 RMS(Int)= 0.00239500 Iteration 2 RMS(Cart)= 0.00522499 RMS(Int)= 0.00174722 Iteration 3 RMS(Cart)= 0.00158783 RMS(Int)= 0.00184910 Iteration 4 RMS(Cart)= 0.00201020 RMS(Int)= 0.00186258 Iteration 5 RMS(Cart)= 0.00233993 RMS(Int)= 0.00189848 Iteration 6 RMS(Cart)= 0.00233663 RMS(Int)= 0.00185938 Iteration 7 RMS(Cart)= 0.00233478 RMS(Int)= 0.00189787 Iteration 8 RMS(Cart)= 0.00232956 RMS(Int)= 0.00185580 Iteration 9 RMS(Cart)= 0.00232568 RMS(Int)= 0.00189691 Iteration 10 RMS(Cart)= 0.00232172 RMS(Int)= 0.00185270 Iteration 11 RMS(Cart)= 0.00231834 RMS(Int)= 0.00189604 Iteration 12 RMS(Cart)= 0.00231541 RMS(Int)= 0.00185009 Iteration 13 RMS(Cart)= 0.00231255 RMS(Int)= 0.00189528 Iteration 14 RMS(Cart)= 0.00231042 RMS(Int)= 0.00184794 Iteration 15 RMS(Cart)= 0.00230806 RMS(Int)= 0.00189464 Iteration 16 RMS(Cart)= 0.00230652 RMS(Int)= 0.00184623 Iteration 17 RMS(Cart)= 0.00230462 RMS(Int)= 0.00189411 Iteration 18 RMS(Cart)= 0.00230351 RMS(Int)= 0.00184487 Iteration 19 RMS(Cart)= 0.00230201 RMS(Int)= 0.00189369 Iteration 20 RMS(Cart)= 0.00230121 RMS(Int)= 0.00184383 Iteration 21 RMS(Cart)= 0.00230004 RMS(Int)= 0.00189336 Iteration 22 RMS(Cart)= 0.00229946 RMS(Int)= 0.00184303 Iteration 23 RMS(Cart)= 0.00229856 RMS(Int)= 0.00189311 Iteration 24 RMS(Cart)= 0.00229814 RMS(Int)= 0.00184242 Iteration 25 RMS(Cart)= 0.00229746 RMS(Int)= 0.00189292 Iteration 26 RMS(Cart)= 0.00229716 RMS(Int)= 0.00184197 Iteration 27 RMS(Cart)= 0.00229664 RMS(Int)= 0.00189277 Iteration 28 RMS(Cart)= 0.00229642 RMS(Int)= 0.00184163 Iteration 29 RMS(Cart)= 0.00229604 RMS(Int)= 0.00189266 Iteration 30 RMS(Cart)= 0.00229588 RMS(Int)= 0.00184137 Iteration 31 RMS(Cart)= 0.00229559 RMS(Int)= 0.00189258 Iteration 32 RMS(Cart)= 0.00229547 RMS(Int)= 0.00184118 Iteration 33 RMS(Cart)= 0.00229526 RMS(Int)= 0.00189252 Iteration 34 RMS(Cart)= 0.00229517 RMS(Int)= 0.00184105 Iteration 35 RMS(Cart)= 0.00229502 RMS(Int)= 0.00189248 Iteration 36 RMS(Cart)= 0.00229495 RMS(Int)= 0.00184094 Iteration 37 RMS(Cart)= 0.00229484 RMS(Int)= 0.00189244 Iteration 38 RMS(Cart)= 0.00229479 RMS(Int)= 0.00184087 Iteration 39 RMS(Cart)= 0.00229470 RMS(Int)= 0.00189242 Iteration 40 RMS(Cart)= 0.00229467 RMS(Int)= 0.00184081 Iteration 41 RMS(Cart)= 0.00229461 RMS(Int)= 0.00189240 Iteration 42 RMS(Cart)= 0.00229458 RMS(Int)= 0.00184077 Iteration 43 RMS(Cart)= 0.00229454 RMS(Int)= 0.00189239 Iteration 44 RMS(Cart)= 0.00229452 RMS(Int)= 0.00184074 Iteration 45 RMS(Cart)= 0.00229448 RMS(Int)= 0.00189238 Iteration 46 RMS(Cart)= 0.00229447 RMS(Int)= 0.00184072 Iteration 47 RMS(Cart)= 0.00229445 RMS(Int)= 0.00189237 Iteration 48 RMS(Cart)= 0.00229444 RMS(Int)= 0.00184070 Iteration 49 RMS(Cart)= 0.00229442 RMS(Int)= 0.00189237 Iteration 50 RMS(Cart)= 0.00229441 RMS(Int)= 0.00184069 Iteration 51 RMS(Cart)= 0.00229440 RMS(Int)= 0.00189236 Iteration 52 RMS(Cart)= 0.00229439 RMS(Int)= 0.00184068 Iteration 53 RMS(Cart)= 0.00229438 RMS(Int)= 0.00189236 Iteration 54 RMS(Cart)= 0.00229438 RMS(Int)= 0.00184068 Iteration 55 RMS(Cart)= 0.00229437 RMS(Int)= 0.00189236 Iteration 56 RMS(Cart)= 0.00229437 RMS(Int)= 0.00184067 Iteration 57 RMS(Cart)= 0.00229436 RMS(Int)= 0.00189236 Iteration 58 RMS(Cart)= 0.00229436 RMS(Int)= 0.00184067 Iteration 59 RMS(Cart)= 0.00229436 RMS(Int)= 0.00189236 Iteration 60 RMS(Cart)= 0.00229435 RMS(Int)= 0.00184067 Iteration 61 RMS(Cart)= 0.00229435 RMS(Int)= 0.00189235 Iteration 62 RMS(Cart)= 0.00229435 RMS(Int)= 0.00184066 Iteration 63 RMS(Cart)= 0.00229435 RMS(Int)= 0.00189235 Iteration 64 RMS(Cart)= 0.00229435 RMS(Int)= 0.00184066 Iteration 65 RMS(Cart)= 0.00229435 RMS(Int)= 0.00189235 Iteration 66 RMS(Cart)= 0.00229435 RMS(Int)= 0.00184066 Iteration 67 RMS(Cart)= 0.00229434 RMS(Int)= 0.00189235 Iteration 68 RMS(Cart)= 0.00229434 RMS(Int)= 0.00184066 Iteration 69 RMS(Cart)= 0.00229434 RMS(Int)= 0.00189235 Iteration 70 RMS(Cart)= 0.00229434 RMS(Int)= 0.00184066 Iteration 71 RMS(Cart)= 0.00229434 RMS(Int)= 0.00189235 Iteration 72 RMS(Cart)= 0.00229434 RMS(Int)= 0.00184066 Iteration 73 RMS(Cart)= 0.00229434 RMS(Int)= 0.00189235 Iteration 74 RMS(Cart)= 0.00229434 RMS(Int)= 0.00184066 Iteration 75 RMS(Cart)= 0.00229434 RMS(Int)= 0.00189235 Iteration 76 RMS(Cart)= 0.00229434 RMS(Int)= 0.00184066 Iteration 77 RMS(Cart)= 0.00229434 RMS(Int)= 0.00189235 Iteration 78 RMS(Cart)= 0.00229434 RMS(Int)= 0.00184066 Iteration 79 RMS(Cart)= 0.00229434 RMS(Int)= 0.00189235 Iteration 80 RMS(Cart)= 0.00229434 RMS(Int)= 0.00184066 Iteration 81 RMS(Cart)= 0.00229434 RMS(Int)= 0.00189235 Iteration 82 RMS(Cart)= 0.00229434 RMS(Int)= 0.00184066 Iteration 83 RMS(Cart)= 0.00229434 RMS(Int)= 0.00189235 Iteration 84 RMS(Cart)= 0.00229434 RMS(Int)= 0.00184066 Iteration 85 RMS(Cart)= 0.00229434 RMS(Int)= 0.00189235 Iteration 86 RMS(Cart)= 0.00229434 RMS(Int)= 0.00184066 Iteration 87 RMS(Cart)= 0.00229434 RMS(Int)= 0.00189235 Iteration 88 RMS(Cart)= 0.00229434 RMS(Int)= 0.00184066 Iteration 89 RMS(Cart)= 0.00229434 RMS(Int)= 0.00189235 Iteration 90 RMS(Cart)= 0.00229434 RMS(Int)= 0.00184066 Iteration 91 RMS(Cart)= 0.00229434 RMS(Int)= 0.00189235 Iteration 92 RMS(Cart)= 0.00229434 RMS(Int)= 0.00184066 Iteration 93 RMS(Cart)= 0.00229434 RMS(Int)= 0.00189235 Iteration 94 RMS(Cart)= 0.00229434 RMS(Int)= 0.00184066 Iteration 95 RMS(Cart)= 0.00229434 RMS(Int)= 0.00189235 Iteration 96 RMS(Cart)= 0.00229434 RMS(Int)= 0.00184066 Iteration 97 RMS(Cart)= 0.00229434 RMS(Int)= 0.00189235 Iteration 98 RMS(Cart)= 0.00229434 RMS(Int)= 0.00184066 Iteration 99 RMS(Cart)= 0.00229434 RMS(Int)= 0.00189235 Iteration100 RMS(Cart)= 0.00229434 RMS(Int)= 0.00184066 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.04635883 RMS(Int)= 0.00752132 Iteration 2 RMS(Cart)= 0.01525909 RMS(Int)= 0.01081276 Iteration 3 RMS(Cart)= 0.01390638 RMS(Int)= 0.01450149 Iteration 4 RMS(Cart)= 0.01260722 RMS(Int)= 0.01799309 Iteration 5 RMS(Cart)= 0.01151229 RMS(Int)= 0.02125293 Iteration 6 RMS(Cart)= 0.01059076 RMS(Int)= 0.02429398 Iteration 7 RMS(Cart)= 0.00980982 RMS(Int)= 0.02714010 Iteration 8 RMS(Cart)= 0.00914488 RMS(Int)= 0.02981612 Iteration 9 RMS(Cart)= 0.00857664 RMS(Int)= 0.03234496 Iteration 10 RMS(Cart)= 0.00808978 RMS(Int)= 0.03474702 Iteration 11 RMS(Cart)= 0.00767209 RMS(Int)= 0.03704030 Iteration 12 RMS(Cart)= 0.00731374 RMS(Int)= 0.03924061 Iteration 13 RMS(Cart)= 0.00700683 RMS(Int)= 0.04136194 Iteration 14 RMS(Cart)= 0.00674493 RMS(Int)= 0.04341675 Iteration 15 RMS(Cart)= 0.00652287 RMS(Int)= 0.04541628 Iteration 16 RMS(Cart)= 0.00633642 RMS(Int)= 0.04737071 Iteration 17 RMS(Cart)= 0.00618220 RMS(Int)= 0.04928947 Iteration 18 RMS(Cart)= 0.00605752 RMS(Int)= 0.05118132 Iteration 19 RMS(Cart)= 0.00596026 RMS(Int)= 0.05305460 Iteration 20 RMS(Cart)= 0.00588879 RMS(Int)= 0.05491732 Iteration 21 RMS(Cart)= 0.00584197 RMS(Int)= 0.05677732 Iteration 22 RMS(Cart)= 0.00581905 RMS(Int)= 0.05864238 Iteration 23 RMS(Cart)= 0.00581967 RMS(Int)= 0.06052038 Iteration 24 RMS(Cart)= 0.00584385 RMS(Int)= 0.06241941 Iteration 25 RMS(Cart)= 0.00589197 RMS(Int)= 0.06434793 Iteration 26 RMS(Cart)= 0.00596482 RMS(Int)= 0.06631489 Iteration 27 RMS(Cart)= 0.00606360 RMS(Int)= 0.06832993 Iteration 28 RMS(Cart)= 0.00618997 RMS(Int)= 0.07040358 Iteration 29 RMS(Cart)= 0.00634609 RMS(Int)= 0.07254748 Iteration 30 RMS(Cart)= 0.00653476 RMS(Int)= 0.07477468 Iteration 31 RMS(Cart)= 0.00675944 RMS(Int)= 0.07709996 Iteration 32 RMS(Cart)= 0.00702446 RMS(Int)= 0.07954028 Iteration 33 RMS(Cart)= 0.00733517 RMS(Int)= 0.08211527 Iteration 34 RMS(Cart)= 0.00769821 RMS(Int)= 0.08484799 Iteration 35 RMS(Cart)= 0.00812179 RMS(Int)= 0.08776571 Iteration 36 RMS(Cart)= 0.00861614 RMS(Int)= 0.09090110 Iteration 37 RMS(Cart)= 0.00919405 RMS(Int)= 0.09429376 Iteration 38 RMS(Cart)= 0.00987168 RMS(Int)= 0.09799219 Iteration 39 RMS(Cart)= 0.01066956 RMS(Int)= 0.10205656 Iteration 40 RMS(Cart)= 0.01161405 RMS(Int)= 0.10656252 Iteration 41 RMS(Cart)= 0.01273940 RMS(Int)= 0.11160655 Iteration 42 RMS(Cart)= 0.01409065 RMS(Int)= 0.11731363 Iteration 43 RMS(Cart)= 0.01572786 RMS(Int)= 0.12384842 Iteration 44 RMS(Cart)= 0.01773238 RMS(Int)= 0.13143207 Iteration 45 RMS(Cart)= 0.02021636 RMS(Int)= 0.14036795 Iteration 46 RMS(Cart)= 0.02333740 RMS(Int)= 0.15108214 Iteration 47 RMS(Cart)= 0.02732182 RMS(Int)= 0.16418922 Iteration 48 RMS(Cart)= 0.03250258 RMS(Int)= 0.18060246 Iteration 49 RMS(Cart)= 0.03938292 RMS(Int)= 0.20172506 Iteration 50 RMS(Cart)= 0.04874666 RMS(Int)= 0.22979401 Iteration 51 RMS(Cart)= 0.06185585 RMS(Int)= 0.26852182 Iteration 52 RMS(Cart)= 0.08081774 RMS(Int)= 0.32433414 Iteration 53 RMS(Cart)= 0.10928849 RMS(Int)= 0.40881745 Iteration 54 RMS(Cart)= 0.15385749 RMS(Int)= 0.54359329 Iteration 55 RMS(Cart)= 0.22679010 RMS(Int)= 0.76979683 Iteration 56 RMS(Cart)= 0.35129506 RMS(Int)= 1.16528022 Iteration 57 RMS(Cart)= 0.57062223 RMS(Int)= 1.94265222 Iteration 58 RMS(Cart)= 1.18410923 RMS(Int)= 3.29145837 Iteration 59 RMS(Cart)= 2.03481394 RMS(Int)= 5.62469048 Iteration 60 RMS(Cart)= 3.68263543 RMS(Int)= 10.33013175 Iteration 61 RMS(Cart)= 7.34582805 RMS(Int)= 19.57982299 Iteration 62 RMS(Cart)= 14.42482504 RMS(Int)= 37.74010945 Iteration 63 RMS(Cart)= 29.49059112 RMS(Int)= 75.00035305 Iteration 64 RMS(Cart)= 60.25228331 RMS(Int)=149.60806816 Iteration 65 RMS(Cart)=122.65219228 RMS(Int)=299.12541226 Iteration 66 RMS(Cart)=248.21781936 RMS(Int)=598.03290425 Iteration 67 RMS(Cart)=499.50395999 RMS(Int)=************ Iteration 68 RMS(Cart)=************ RMS(Int)=************ Iteration 69 RMS(Cart)=************ RMS(Int)=************ Iteration 70 RMS(Cart)=************ RMS(Int)=************ Iteration 71 RMS(Cart)=************ RMS(Int)=************ Iteration 72 RMS(Cart)=************ RMS(Int)=************ Iteration 73 RMS(Cart)=************ RMS(Int)=************ Iteration 74 RMS(Cart)=************ RMS(Int)=************ Iteration 75 RMS(Cart)=************ RMS(Int)=************ Iteration 76 RMS(Cart)=************ RMS(Int)=************ Iteration 77 RMS(Cart)=************ RMS(Int)=************ Iteration 78 RMS(Cart)=************ RMS(Int)=************ Iteration 79 RMS(Cart)=************ RMS(Int)=************ Iteration 80 RMS(Cart)=************ RMS(Int)=************ Iteration 81 RMS(Cart)=************ RMS(Int)=************ Iteration 82 RMS(Cart)=************ RMS(Int)=************ Iteration 83 RMS(Cart)=************ RMS(Int)=************ Iteration 84 RMS(Cart)=************ RMS(Int)=************ Iteration 85 RMS(Cart)=************ RMS(Int)=************ Iteration 86 RMS(Cart)=************ RMS(Int)=************ Iteration 87 RMS(Cart)=************ RMS(Int)=************ Iteration 88 RMS(Cart)=************ RMS(Int)=************ Iteration 89 RMS(Cart)=************ RMS(Int)=************ Iteration 90 RMS(Cart)=************ RMS(Int)=************ Iteration 91 RMS(Cart)=************ RMS(Int)=************ Iteration 92 RMS(Cart)=************ RMS(Int)=************ Iteration 93 RMS(Cart)=************ RMS(Int)=************ Iteration 94 RMS(Cart)=************ RMS(Int)=************ Iteration 95 RMS(Cart)=************ RMS(Int)=************ Iteration 96 RMS(Cart)=************ RMS(Int)=************ Iteration 97 RMS(Cart)=************ RMS(Int)=************ Iteration 98 RMS(Cart)=************ RMS(Int)=************ Iteration 99 RMS(Cart)=************ RMS(Int)=************ Iteration100 RMS(Cart)=************ RMS(Int)=************ Old curvilinear step not converged, using linear step TrRot= 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65156 -0.00059 0.00023 -0.00062 -0.00039 2.65117 R2 2.57657 0.00093 0.00033 0.00136 0.00169 2.57827 R3 2.04906 0.00008 -0.00028 0.00001 -0.00027 2.04879 R4 2.66052 0.00006 0.00079 0.00030 0.00110 2.66161 R5 2.05010 -0.00002 0.00007 0.00001 0.00010 2.05019 R6 2.66010 0.00008 -0.00058 -0.00037 -0.00095 2.65915 R7 2.05223 -0.00006 0.00016 -0.00001 0.00016 2.05239 R8 2.65212 -0.00059 0.00237 0.00033 0.00270 2.65482 R9 2.05002 -0.00001 -0.00004 -0.00001 -0.00005 2.04997 R10 2.57422 0.00148 -0.00525 -0.00053 -0.00576 2.56847 R11 2.04923 0.00007 -0.00027 -0.00002 -0.00028 2.04895 R12 4.22404 -0.00111 0.02796 -0.00003 0.03424 4.25828 R13 9.43361 -0.00101 0.02518 0.00309 0.03242 9.46603 R14 14.37067 -0.00060 -0.02325 -0.02954 -0.05337 14.31731 R15 5.24903 0.00065 -0.01928 -0.00011 -0.01808 5.23095 R16 4.99537 0.00358 -0.01496 0.00142 0.01181 5.00718 A1 2.12266 0.00055 -0.00279 0.00045 -0.00233 2.12033 A2 2.11229 -0.00012 0.00032 -0.00039 -0.00007 2.11222 A3 2.04824 -0.00043 0.00246 -0.00006 0.00240 2.05064 A4 2.07651 0.00025 -0.00121 -0.00006 -0.00127 2.07524 A5 2.08986 -0.00023 0.00216 0.00019 0.00236 2.09222 A6 2.11681 -0.00002 -0.00095 -0.00014 -0.00109 2.11572 A7 2.07936 -0.00024 0.00185 -0.00018 0.00167 2.08104 A8 2.10209 0.00009 -0.00106 -0.00001 -0.00107 2.10102 A9 2.10174 0.00015 -0.00080 0.00019 -0.00060 2.10113 A10 2.07647 0.00023 -0.00052 0.00025 -0.00027 2.07620 A11 2.11683 0.00002 -0.00059 0.00001 -0.00058 2.11625 A12 2.08989 -0.00024 0.00110 -0.00025 0.00085 2.09074 A13 2.12308 0.00045 -0.00289 0.00029 -0.00261 2.12047 A14 2.11197 -0.00009 0.00169 0.00029 0.00198 2.11395 A15 2.04814 -0.00036 0.00119 -0.00058 0.00063 2.04876 A16 2.08829 -0.00125 0.00555 -0.00075 0.00480 2.09310 A17 2.08649 0.00069 -0.03576 -0.01440 -0.04981 2.03669 A18 1.98468 -0.00005 -0.01561 -0.01023 -0.02552 1.95916 A19 2.05005 0.00174 0.00698 0.00882 0.01565 2.06570 A20 2.10840 0.00056 0.03021 0.01516 0.04501 2.15340 A21 2.21021 0.00130 0.01006 0.01098 0.02072 2.23093 A22 2.14484 -0.00049 -0.01252 -0.00807 -0.02045 2.12439 A23 0.03644 -0.00105 -0.04273 -0.02322 -0.00743 0.02901 A24 3.41252 0.00566 0.05069 0.05187 0.10112 3.51363 A25 3.14163 0.00000 0.00001 0.00001 0.00002 3.14165 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D7 -3.14157 0.00000 0.00001 0.00000 0.00001 -3.14156 D8 -3.14157 0.00000 0.00001 0.00000 0.00001 -3.14156 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D11 0.00003 0.00000 0.00001 0.00000 0.00001 0.00004 D12 0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D27 3.14156 0.00000 -0.00001 -0.00001 -0.00001 3.14155 D28 3.14157 0.00000 -0.00001 0.00000 -0.00001 3.14156 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D31 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 D32 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00003 Item Value Threshold Converged? Maximum Force 0.005661 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.254566 0.001800 NO RMS Displacement 0.046359 0.001200 NO Predicted change in Energy=-2.597161D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 13:12:32 2008, MaxMem= 62914560 cpu: 170.4 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055054 -0.000020 0.160204 2 6 0 0.017590 0.000007 1.562642 3 6 0 1.231999 0.000023 2.276072 4 6 0 2.446534 0.000014 1.565434 5 6 0 2.412820 -0.000014 0.160969 6 7 0 1.237152 -0.000031 -0.521060 7 1 0 1.230983 0.000043 3.362150 8 1 0 -0.858805 -0.000032 -0.423143 9 1 0 -0.937248 0.000015 2.077739 10 1 0 3.400637 0.000026 2.081644 11 1 0 3.327317 -0.000021 -0.421531 12 47 0 1.108932 -0.000114 -2.770792 13 47 0 0.565656 0.000045 -5.485055 14 47 0 1.025670 0.000052 -8.094502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402939 0.000000 3 C 2.421177 1.408465 0.000000 4 C 2.773779 2.428946 1.407161 0.000000 5 C 2.357766 2.775215 2.422396 1.404870 0.000000 6 N 1.364359 2.414363 2.797137 2.411651 1.359175 7 H 3.411050 2.170380 1.086078 2.169275 3.412374 8 H 1.084173 2.170579 3.414268 3.857422 3.323359 9 H 2.159075 1.084915 2.178295 3.422344 3.859658 10 H 3.858090 3.422627 2.177336 1.084797 2.159809 11 H 3.323571 3.858917 3.415761 2.173432 1.084256 12 Ag 3.114707 4.468745 5.048365 4.537845 3.208636 13 Ag 5.668304 7.068976 7.789680 7.297061 5.940505 14 Ag 8.311574 9.709617 10.372626 9.763873 8.371199 6 7 8 9 10 6 N 0.000000 7 H 3.883214 0.000000 8 H 2.098243 4.323847 0.000000 9 H 3.388477 2.520106 2.502112 0.000000 10 H 3.384484 2.519344 4.941337 4.337887 0.000000 11 H 2.092534 4.325605 4.186123 4.942962 2.504248 12 Ag 2.253383 6.134156 3.063241 5.262614 5.366381 13 Ag 5.009207 8.872187 5.258521 7.710679 8.080350 14 Ag 7.576394 11.458491 7.899430 10.359900 10.449613 11 12 13 14 11 H 0.000000 12 Ag 3.231139 0.000000 13 Ag 5.767673 2.768099 0.000000 14 Ag 8.010747 5.324361 2.649684 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag3N(1+) Framework group C1[X(C5H5Ag3N)] Deg. of freedom 36 Full point group C1 Rotational constants (GHZ): 4.7614012 0.1222183 0.1191597 Leave Link 202 at Fri May 23 13:12:33 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 614.9269107080 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 13:12:33 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 1966 LenP2D= 9203. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 906 NPtTot= 145928 NUsed= 150034 NTot= 150050 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 13:12:38 2008, MaxMem= 62914560 cpu: 4.2 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 13:12:39 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+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. Harris En= 4613.68013604059 Leave Link 401 at Fri May 23 13:12:57 2008, MaxMem= 62914560 cpu: 17.4 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 150034 LGW= 150033. Keep R1 integrals in memory in canonical form, NReq= 44955276. 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. Iteration 1 EE= -685.406279912183 Grad=2.056D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.854062799122D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-6.854065794468D+02 DE=-3.00D-04 ILin= 3 X=4.243D-01 Y=-6.854066733548D+02 DE=-3.93D-04 ILin= 4 X=6.000D-01 Y=-6.854067759956D+02 DE=-4.96D-04 ILin= 5 X=8.485D-01 Y=-6.854068608156D+02 DE=-5.81D-04 ILin= 6 X=1.200D+00 Y=-6.854068600767D+02 DE=-5.80D-04 An expanding polynomial of degree 6 produced 1.0224 Iteration 2 EE= -685.406878125059 Delta-E= -0.000598212876 Grad=5.425D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=2.12D-04 Max=1.04D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.30D-04 Max=3.37D-03 LinEq1: Iter= 2 NonCon= 1 RMS=1.08D-04 Max=3.56D-03 LinEq1: Iter= 3 NonCon= 1 RMS=5.05D-05 Max=9.57D-04 LinEq1: Iter= 4 NonCon= 1 RMS=3.89D-05 Max=7.86D-04 LinEq1: Iter= 5 NonCon= 1 RMS=2.21D-05 Max=3.75D-04 LinEq1: Iter= 6 NonCon= 1 RMS=1.73D-05 Max=3.80D-04 LinEq1: Iter= 7 NonCon= 1 RMS=5.74D-06 Max=1.33D-04 LinEq1: Iter= 8 NonCon= 1 RMS=2.62D-06 Max=3.87D-05 LinEq1: Iter= 9 NonCon= 1 RMS=1.26D-06 Max=3.21D-05 LinEq1: Iter= 10 NonCon= 1 RMS=7.21D-07 Max=1.60D-05 LinEq1: Iter= 11 NonCon= 1 RMS=3.56D-07 Max=7.90D-06 LinEq1: Iter= 12 NonCon= 1 RMS=1.38D-07 Max=1.82D-06 LinEq1: Iter= 13 NonCon= 1 RMS=3.70D-08 Max=7.21D-07 LinEq1: Iter= 14 NonCon= 1 RMS=1.08D-08 Max=1.81D-07 LinEq1: Iter= 15 NonCon= 1 RMS=7.95D-09 Max=2.25D-07 LinEq1: Iter= 16 NonCon= 0 RMS=1.92D-09 Max=5.72D-08 Linear equations converged to 8.910D-09 8.910D-08 after 16 iterations. Angle between quadratic step and gradient= 48.97 degrees. ILin= 1 X=0.000D+00 Y=-6.854068781251D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854069054280D+02 DE=-2.73D-05 ILin= 3 X=1.414D+00 Y=-6.854069007664D+02 DE=-2.26D-05 An expanding polynomial of degree 3 produced 1.0007 Iteration 3 EE= -685.406905428057 Delta-E= -0.000027302998 Grad=1.253D-05 QCNR: CnvC1=1.25D-10 CnvC2=1.25D-09 LinEq1: Iter= 0 NonCon= 1 RMS=3.12D-07 Max=8.42D-06 LinEq1: Iter= 1 NonCon= 1 RMS=2.24D-07 Max=7.03D-06 LinEq1: Iter= 2 NonCon= 1 RMS=1.34D-07 Max=5.27D-06 LinEq1: Iter= 3 NonCon= 1 RMS=8.14D-08 Max=2.65D-06 LinEq1: Iter= 4 NonCon= 1 RMS=6.45D-08 Max=2.07D-06 LinEq1: Iter= 5 NonCon= 1 RMS=3.05D-08 Max=6.93D-07 LinEq1: Iter= 6 NonCon= 1 RMS=1.93D-08 Max=4.10D-07 LinEq1: Iter= 7 NonCon= 1 RMS=8.07D-09 Max=1.64D-07 LinEq1: Iter= 8 NonCon= 1 RMS=5.88D-09 Max=1.52D-07 LinEq1: Iter= 9 NonCon= 1 RMS=3.48D-09 Max=1.12D-07 LinEq1: Iter= 10 NonCon= 1 RMS=1.85D-09 Max=4.66D-08 LinEq1: Iter= 11 NonCon= 1 RMS=1.04D-09 Max=2.09D-08 LinEq1: Iter= 12 NonCon= 1 RMS=4.49D-10 Max=7.58D-09 LinEq1: Iter= 13 NonCon= 1 RMS=1.57D-10 Max=3.01D-09 LinEq1: Iter= 14 NonCon= 0 RMS=3.96D-11 Max=8.35D-10 Linear equations converged to 1.253D-10 1.253D-09 after 14 iterations. Angle between quadratic step and gradient= 51.37 degrees. ILin= 1 X=0.000D+00 Y=-6.854069054281D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854069054283D+02 DE=-2.00D-10 Iteration 4 EE= -685.406905428258 Delta-E= -0.000000000201 Grad=1.706D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.406905428 a.u. after 4 cycles Convg = 0.1706D-06 41 Fock formations. S**2 = 0.0000 -V/T = 2.6764 Leave Link 508 at Fri May 23 13:19:29 2008, MaxMem= 62914560 cpu: 390.5 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 1966 LenP2D= 9203. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 13:19:36 2008, MaxMem= 62914560 cpu: 6.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 13:19:37 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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. Leave Link 703 at Fri May 23 13:20:17 2008, MaxMem= 62914560 cpu: 39.7 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.05366822D+00-8.36841163D-06-5.91022106D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001203568 0.000000121 0.004649538 2 6 0.000187495 0.000000042 -0.000743591 3 6 -0.000184159 0.000000026 0.000775633 4 6 0.000031299 0.000000041 -0.001236877 5 6 0.001431383 0.000000098 0.003426540 6 7 -0.004511173 -0.000000563 -0.010508327 7 1 -0.000008378 0.000000011 -0.000098778 8 1 -0.000016588 -0.000000057 -0.000244897 9 1 -0.000060116 0.000000007 -0.000191428 10 1 0.000103559 0.000000001 -0.000192786 11 1 0.000028734 -0.000000071 -0.000212491 12 47 0.003347777 0.000000250 0.003555307 13 47 -0.003769515 0.000000426 0.003006364 14 47 0.002216116 -0.000000333 -0.001984208 ------------------------------------------------------------------- Cartesian Forces: Max 0.010508327 RMS 0.002322430 Leave Link 716 at Fri May 23 13:20:18 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006985917 RMS 0.001269588 Search for a local minimum. Step number 18 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 Trust test= 2.12D-01 RLast= 1.49D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01034 0.01983 0.01990 0.01995 0.01997 Eigenvalues --- 0.02086 0.02143 0.02146 0.02170 0.02198 Eigenvalues --- 0.02244 0.02244 0.13912 0.16000 0.16000 Eigenvalues --- 0.16005 0.16019 0.16096 0.19632 0.20676 Eigenvalues --- 0.22003 0.22013 0.24360 0.35188 0.35241 Eigenvalues --- 0.35251 0.35305 0.35310 0.40834 0.41264 Eigenvalues --- 0.43390 0.44528 0.47305 0.52162 0.66429 Eigenvalues --- 2.009911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.64725056D-04. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06346215 RMS(Int)= 0.01428732 Iteration 2 RMS(Cart)= 0.00588821 RMS(Int)= 0.01337205 Iteration 3 RMS(Cart)= 0.00016122 RMS(Int)= 0.01337184 Iteration 4 RMS(Cart)= 0.00000818 RMS(Int)= 0.01337184 Iteration 5 RMS(Cart)= 0.00000113 RMS(Int)= 0.01337184 Iteration 6 RMS(Cart)= 0.00000036 RMS(Int)= 0.01337184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65117 -0.00062 -0.00079 -0.00091 -0.00169 2.64948 R2 2.57827 0.00093 0.00339 0.00179 0.00518 2.58345 R3 2.04879 0.00015 -0.00055 0.00008 -0.00046 2.04833 R4 2.66161 -0.00001 0.00219 0.00004 0.00223 2.66384 R5 2.05019 -0.00004 0.00019 -0.00005 0.00014 2.05034 R6 2.65915 0.00018 -0.00189 -0.00015 -0.00205 2.65710 R7 2.05239 -0.00010 0.00032 -0.00010 0.00022 2.05261 R8 2.65482 -0.00106 0.00539 -0.00078 0.00461 2.65943 R9 2.04997 0.00000 -0.00009 -0.00003 -0.00012 2.04985 R10 2.56847 0.00245 -0.01151 0.00203 -0.00948 2.55899 R11 2.04895 0.00014 -0.00057 0.00008 -0.00049 2.04846 R12 4.25828 -0.00169 0.06848 -0.01867 0.06784 4.32612 R13 9.46603 -0.00116 0.06484 -0.02570 0.03943 9.50546 R14 14.31731 -0.00182 -0.10673 -0.04630 -0.17123 14.14608 R15 5.23095 0.00226 -0.03616 -0.00088 -0.01974 5.21121 R16 5.00718 0.00410 0.02361 0.00243 0.04318 5.05036 A1 2.12033 0.00086 -0.00466 0.00170 -0.00295 2.11738 A2 2.11222 -0.00022 -0.00015 -0.00046 -0.00061 2.11161 A3 2.05064 -0.00063 0.00481 -0.00124 0.00356 2.05420 A4 2.07524 0.00041 -0.00254 0.00059 -0.00194 2.07331 A5 2.09222 -0.00041 0.00472 -0.00059 0.00412 2.09634 A6 2.11572 0.00000 -0.00218 0.00000 -0.00219 2.11354 A7 2.08104 -0.00040 0.00335 -0.00102 0.00233 2.08336 A8 2.10102 0.00019 -0.00214 0.00045 -0.00168 2.09933 A9 2.10113 0.00022 -0.00121 0.00056 -0.00064 2.10049 A10 2.07620 0.00028 -0.00054 0.00050 -0.00005 2.07615 A11 2.11625 0.00008 -0.00116 0.00029 -0.00086 2.11539 A12 2.09074 -0.00036 0.00170 -0.00079 0.00091 2.09165 A13 2.12047 0.00080 -0.00522 0.00173 -0.00349 2.11698 A14 2.11395 -0.00024 0.00396 -0.00054 0.00343 2.11738 A15 2.04876 -0.00057 0.00125 -0.00119 0.00006 2.04883 A16 2.09310 -0.00195 0.00960 -0.00350 0.00610 2.09920 A17 2.03669 0.00354 -0.09961 0.00574 -0.05205 1.98464 A18 1.95916 0.00061 -0.05104 -0.00479 -0.06429 1.89487 A19 2.06570 0.00227 0.03130 0.00330 0.00123 2.06693 A20 2.15340 -0.00159 0.09001 -0.00224 0.04595 2.19935 A21 2.23093 0.00134 0.04144 0.00830 0.05819 2.28911 A22 2.12439 -0.00032 -0.04090 0.00020 -0.00733 2.11706 A23 0.02901 -0.00127 -0.01485 -0.00243 0.05328 0.08229 A24 3.51363 0.00699 0.20223 0.03127 0.20259 3.71622 A25 3.14165 0.00000 0.00003 0.00001 0.00004 3.14168 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14158 D7 -3.14156 0.00000 0.00002 -0.00001 0.00001 -3.14154 D8 -3.14156 0.00000 0.00002 -0.00002 -0.00001 -3.14156 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D11 0.00004 0.00000 0.00002 -0.00001 0.00001 0.00005 D12 0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00003 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14158 D27 3.14155 0.00000 -0.00003 0.00001 -0.00002 3.14153 D28 3.14156 0.00000 -0.00002 0.00002 0.00001 3.14156 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D31 -0.00004 0.00000 -0.00003 0.00001 -0.00002 -0.00006 D32 -0.00003 0.00000 -0.00002 0.00002 0.00001 -0.00003 Item Value Threshold Converged? Maximum Force 0.006986 0.000450 NO RMS Force 0.001270 0.000300 NO Maximum Displacement 0.422970 0.001800 NO RMS Displacement 0.065911 0.001200 NO Predicted change in Energy=-2.044040D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 13:20:21 2008, MaxMem= 62914560 cpu: 2.8 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075747 -0.000025 0.142802 2 6 0 0.023777 0.000003 1.543882 3 6 0 1.233140 0.000020 2.268131 4 6 0 2.454309 0.000010 1.571135 5 6 0 2.435602 -0.000018 0.163950 6 7 0 1.269208 -0.000037 -0.523995 7 1 0 1.221138 0.000041 3.354259 8 1 0 -0.832170 -0.000039 -0.449301 9 1 0 -0.934327 0.000011 2.053040 10 1 0 3.402293 0.000024 2.098366 11 1 0 3.354098 -0.000026 -0.411740 12 47 0 1.050537 -0.000061 -2.802812 13 47 0 0.341830 0.000089 -5.467840 14 47 0 1.169111 0.000001 -8.009107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402043 0.000000 3 C 2.420038 1.409645 0.000000 4 C 2.774471 2.430685 1.406079 0.000000 5 C 2.359950 2.778689 2.423529 1.407309 0.000000 6 N 1.367102 2.413962 2.792359 2.407079 1.354157 7 H 3.409601 2.170516 1.086194 2.168005 3.413649 8 H 1.083928 2.169199 3.413202 3.857863 3.324818 9 H 2.160847 1.084991 2.178114 3.422731 3.863300 10 H 3.858774 3.423715 2.175785 1.084733 2.162512 11 H 3.324921 3.862058 3.417627 2.177478 1.083999 12 Ag 3.102718 4.466317 5.074230 4.593690 3.274153 13 Ag 5.616948 7.018931 7.787149 7.349131 6.008405 14 Ag 8.224905 9.621402 10.277438 9.666062 8.270602 6 7 8 9 10 6 N 0.000000 7 H 3.878552 0.000000 8 H 2.102706 4.322401 0.000000 9 H 3.390675 2.517777 2.504426 0.000000 10 H 3.380359 2.516884 4.941790 4.336857 0.000000 11 H 2.087909 4.328079 4.186437 4.946284 2.510569 12 Ag 2.289285 6.159434 3.013901 5.245854 5.436203 13 Ag 5.030073 8.865812 5.154028 7.628382 8.161734 14 Ag 7.485782 11.363485 7.820217 10.279653 10.351237 11 12 13 14 11 H 0.000000 12 Ag 3.320184 0.000000 13 Ag 5.885397 2.757651 0.000000 14 Ag 7.905324 5.207645 2.672533 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag3N(1+) Framework group C1[X(C5H5Ag3N)] Deg. of freedom 36 Full point group C1 Rotational constants (GHZ): 3.7244714 0.1250025 0.1209433 Leave Link 202 at Fri May 23 13:20:25 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 614.7723961395 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 13:20:27 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 1966 LenP2D= 9206. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 906 NPtTot= 145928 NUsed= 150034 NTot= 150050 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 13:20:32 2008, MaxMem= 62914560 cpu: 4.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 13:20:34 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+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. Harris En= 4613.47617527046 Leave Link 401 at Fri May 23 13:20:52 2008, MaxMem= 62914560 cpu: 17.5 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 150034 LGW= 150033. Keep R1 integrals in memory in canonical form, NReq= 44955276. 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. Iteration 1 EE= -685.406583424255 Grad=3.246D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.854065834243D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-6.854073349818D+02 DE=-7.52D-04 ILin= 3 X=4.243D-01 Y=-6.854075722502D+02 DE=-9.89D-04 ILin= 4 X=6.000D-01 Y=-6.854078337482D+02 DE=-1.25D-03 ILin= 5 X=8.485D-01 Y=-6.854080554199D+02 DE=-1.47D-03 ILin= 6 X=1.200D+00 Y=-6.854080724597D+02 DE=-1.49D-03 ILin= 7 X=1.697D+00 Y=-6.854075029863D+02 DE=-9.20D-04 An expanding polynomial of degree 7 produced 1.0415 Iteration 2 EE= -685.408107788607 Delta-E= -0.001524364352 Grad=8.475D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=2.88D-04 Max=1.28D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.81D-04 Max=4.52D-03 LinEq1: Iter= 2 NonCon= 1 RMS=9.26D-05 Max=2.83D-03 LinEq1: Iter= 3 NonCon= 1 RMS=5.80D-05 Max=1.46D-03 LinEq1: Iter= 4 NonCon= 1 RMS=4.26D-05 Max=1.03D-03 LinEq1: Iter= 5 NonCon= 1 RMS=2.79D-05 Max=4.95D-04 LinEq1: Iter= 6 NonCon= 1 RMS=2.00D-05 Max=3.24D-04 LinEq1: Iter= 7 NonCon= 1 RMS=8.16D-06 Max=1.67D-04 LinEq1: Iter= 8 NonCon= 1 RMS=4.62D-06 Max=6.56D-05 LinEq1: Iter= 9 NonCon= 1 RMS=1.73D-06 Max=3.73D-05 LinEq1: Iter= 10 NonCon= 1 RMS=9.93D-07 Max=1.97D-05 LinEq1: Iter= 11 NonCon= 1 RMS=4.96D-07 Max=7.53D-06 LinEq1: Iter= 12 NonCon= 1 RMS=2.04D-07 Max=3.57D-06 LinEq1: Iter= 13 NonCon= 1 RMS=5.06D-08 Max=9.15D-07 LinEq1: Iter= 14 NonCon= 1 RMS=1.68D-08 Max=3.47D-07 LinEq1: Iter= 15 NonCon= 1 RMS=1.03D-08 Max=1.50D-07 LinEq1: Iter= 16 NonCon= 0 RMS=2.49D-09 Max=4.25D-08 Linear equations converged to 8.910D-09 8.910D-08 after 16 iterations. Angle between quadratic step and gradient= 50.94 degrees. ILin= 1 X=0.000D+00 Y=-6.854081077886D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854081672181D+02 DE=-5.94D-05 ILin= 3 X=1.414D+00 Y=-6.854081571060D+02 DE=-4.93D-05 An expanding polynomial of degree 3 produced 1.0012 Iteration 3 EE= -685.408167218187 Delta-E= -0.000059429580 Grad=2.461D-05 QCNR: CnvC1=2.46D-10 CnvC2=2.46D-09 LinEq1: Iter= 0 NonCon= 1 RMS=6.71D-07 Max=1.70D-05 LinEq1: Iter= 1 NonCon= 1 RMS=5.48D-07 Max=1.67D-05 LinEq1: Iter= 2 NonCon= 1 RMS=3.31D-07 Max=1.04D-05 LinEq1: Iter= 3 NonCon= 1 RMS=1.73D-07 Max=5.38D-06 LinEq1: Iter= 4 NonCon= 1 RMS=1.37D-07 Max=4.28D-06 LinEq1: Iter= 5 NonCon= 1 RMS=7.22D-08 Max=2.00D-06 LinEq1: Iter= 6 NonCon= 1 RMS=4.58D-08 Max=7.47D-07 LinEq1: Iter= 7 NonCon= 1 RMS=2.85D-08 Max=7.50D-07 LinEq1: Iter= 8 NonCon= 1 RMS=2.04D-08 Max=5.49D-07 LinEq1: Iter= 9 NonCon= 1 RMS=6.69D-09 Max=1.25D-07 LinEq1: Iter= 10 NonCon= 1 RMS=3.49D-09 Max=7.13D-08 LinEq1: Iter= 11 NonCon= 1 RMS=1.36D-09 Max=4.51D-08 LinEq1: Iter= 12 NonCon= 1 RMS=8.84D-10 Max=1.62D-08 LinEq1: Iter= 13 NonCon= 1 RMS=2.35D-10 Max=5.43D-09 LinEq1: Iter= 14 NonCon= 0 RMS=7.72D-11 Max=1.81D-09 Linear equations converged to 2.461D-10 2.461D-09 after 14 iterations. Angle between quadratic step and gradient= 48.14 degrees. ILin= 1 X=0.000D+00 Y=-6.854081672182D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854081672191D+02 DE=-8.86D-10 Iteration 4 EE= -685.408167219073 Delta-E= -0.000000000886 Grad=3.353D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.408167219 a.u. after 4 cycles Convg = 0.3353D-06 42 Fock formations. S**2 = 0.0000 -V/T = 2.6765 Leave Link 508 at Fri May 23 13:27:36 2008, MaxMem= 62914560 cpu: 402.6 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 1966 LenP2D= 9206. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 13:27:43 2008, MaxMem= 62914560 cpu: 6.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 13:27:44 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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. Leave Link 703 at Fri May 23 13:28:24 2008, MaxMem= 62914560 cpu: 39.7 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.07995121D+00-3.45239562D-06-5.99549189D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003371540 0.000000086 0.005814890 2 6 0.000763424 -0.000000122 -0.000350614 3 6 -0.000669890 0.000000032 0.001092809 4 6 0.000569300 -0.000000072 -0.002117365 5 6 0.002674739 0.000000073 0.005498455 6 7 -0.010940508 0.000000082 -0.016165955 7 1 0.000037738 0.000000040 -0.000147445 8 1 0.000063175 -0.000000088 -0.000576482 9 1 -0.000129619 0.000000003 -0.000400515 10 1 0.000202969 -0.000000016 -0.000257819 11 1 0.000286298 -0.000000074 -0.000107969 12 47 0.005923324 -0.000000180 0.006275436 13 47 -0.004395342 0.000000602 0.000534629 14 47 0.002242852 -0.000000366 0.000907945 ------------------------------------------------------------------- Cartesian Forces: Max 0.016165955 RMS 0.003688531 Leave Link 716 at Fri May 23 13:28:25 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006997645 RMS 0.001767420 Search for a local minimum. Step number 19 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 Trust test= 6.17D+00 RLast= 3.07D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00266 0.01759 0.01983 0.01990 0.01995 Eigenvalues --- 0.01997 0.02085 0.02146 0.02170 0.02198 Eigenvalues --- 0.02244 0.02244 0.09292 0.15846 0.16000 Eigenvalues --- 0.16001 0.16011 0.16075 0.17100 0.20746 Eigenvalues --- 0.22008 0.22035 0.24207 0.35187 0.35230 Eigenvalues --- 0.35251 0.35304 0.35309 0.40736 0.41302 Eigenvalues --- 0.42693 0.44626 0.46113 0.51654 0.79046 Eigenvalues --- 1.890701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.65438282D-04. Quartic linear search produced a step of 0.61438. Iteration 1 RMS(Cart)= 0.05577618 RMS(Int)= 0.00557190 Iteration 2 RMS(Cart)= 0.00428194 RMS(Int)= 0.00423555 Iteration 3 RMS(Cart)= 0.00005055 RMS(Int)= 0.00423549 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00423549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64948 -0.00024 -0.00104 -0.00115 -0.00219 2.64729 R2 2.58345 -0.00068 0.00318 0.00164 0.00483 2.58827 R3 2.04833 0.00026 -0.00028 0.00011 -0.00017 2.04816 R4 2.66384 -0.00015 0.00137 0.00045 0.00182 2.66566 R5 2.05034 -0.00007 0.00009 -0.00004 0.00005 2.05039 R6 2.65710 0.00034 -0.00126 -0.00044 -0.00170 2.65541 R7 2.05261 -0.00015 0.00014 -0.00010 0.00003 2.05264 R8 2.65943 -0.00194 0.00283 -0.00035 0.00248 2.66191 R9 2.04985 0.00005 -0.00007 0.00001 -0.00007 2.04978 R10 2.55899 0.00483 -0.00583 0.00174 -0.00409 2.55490 R11 2.04846 0.00030 -0.00030 0.00016 -0.00014 2.04832 R12 4.32612 -0.00270 0.04168 0.00073 0.04835 4.37447 R13 9.50546 -0.00183 0.02423 0.00713 0.03977 9.54523 R14 14.14608 -0.00354 -0.10520 -0.06080 -0.18063 13.96545 R15 5.21121 0.00439 -0.01213 0.01473 0.00772 5.21893 R16 5.05036 0.00322 0.02653 0.03152 0.07197 5.12233 A1 2.11738 0.00122 -0.00181 0.00150 -0.00031 2.11707 A2 2.11161 -0.00008 -0.00037 0.00029 -0.00008 2.11153 A3 2.05420 -0.00114 0.00219 -0.00179 0.00039 2.05459 A4 2.07331 0.00082 -0.00119 0.00073 -0.00046 2.07285 A5 2.09634 -0.00084 0.00253 -0.00052 0.00201 2.09835 A6 2.11354 0.00002 -0.00134 -0.00021 -0.00155 2.11199 A7 2.08336 -0.00068 0.00143 -0.00100 0.00043 2.08379 A8 2.09933 0.00037 -0.00103 0.00035 -0.00068 2.09865 A9 2.10049 0.00030 -0.00039 0.00064 0.00025 2.10074 A10 2.07615 0.00009 -0.00003 0.00026 0.00022 2.07637 A11 2.11539 0.00029 -0.00053 0.00040 -0.00013 2.11526 A12 2.09165 -0.00037 0.00056 -0.00066 -0.00010 2.09155 A13 2.11698 0.00141 -0.00215 0.00183 -0.00032 2.11666 A14 2.11738 -0.00077 0.00211 -0.00090 0.00121 2.11858 A15 2.04883 -0.00064 0.00004 -0.00093 -0.00089 2.04794 A16 2.09920 -0.00286 0.00375 -0.00332 0.00043 2.09963 A17 1.98464 0.00651 -0.03198 -0.00621 -0.03502 1.94962 A18 1.89487 0.00149 -0.03950 -0.01799 -0.05479 1.84008 A19 2.06693 0.00258 0.00075 0.00292 -0.00219 2.06474 A20 2.19935 -0.00364 0.02823 0.00953 0.03459 2.23394 A21 2.28911 0.00138 0.03575 0.02131 0.05436 2.34348 A22 2.11706 0.00029 -0.00450 0.00040 0.00176 2.11882 A23 0.08229 -0.00393 0.03273 0.00913 0.03283 0.11512 A24 3.71622 0.00700 0.12447 0.06958 0.16988 3.88610 A25 3.14168 0.00000 0.00002 0.00001 0.00003 3.14171 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14158 0.00000 0.00002 0.00000 0.00002 -3.14157 D7 -3.14154 0.00000 0.00001 0.00000 0.00001 -3.14154 D8 -3.14156 0.00000 0.00000 0.00000 -0.00001 -3.14157 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00001 0.00000 0.00002 0.00000 0.00002 0.00003 D11 0.00005 0.00000 0.00001 0.00000 0.00001 0.00005 D12 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14158 0.00000 -0.00002 0.00000 -0.00002 3.14156 D27 3.14153 0.00000 -0.00001 0.00000 -0.00001 3.14152 D28 3.14156 0.00000 0.00000 0.00000 0.00001 3.14157 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00003 D31 -0.00006 0.00000 -0.00001 0.00000 -0.00001 -0.00007 D32 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00002 Item Value Threshold Converged? Maximum Force 0.006998 0.000450 NO RMS Force 0.001767 0.000300 NO Maximum Displacement 0.356026 0.001800 NO RMS Displacement 0.054857 0.001200 NO Predicted change in Energy=-7.758140D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 13:28:28 2008, MaxMem= 62914560 cpu: 2.5 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096016 -0.000029 0.123598 2 6 0 0.028580 0.000000 1.522861 3 6 0 1.231004 0.000018 2.260418 4 6 0 2.459016 0.000008 1.577395 5 6 0 2.456172 -0.000020 0.168778 6 7 0 1.299236 -0.000039 -0.530786 7 1 0 1.206729 0.000039 3.346358 8 1 0 -0.805261 -0.000044 -0.478402 9 1 0 -0.934127 0.000008 2.023322 10 1 0 3.401017 0.000022 2.115173 11 1 0 3.380353 -0.000027 -0.397596 12 47 0 1.023735 -0.000028 -2.829204 13 47 0 0.153429 0.000121 -5.450227 14 47 0 1.268392 -0.000037 -7.920918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400887 0.000000 3 C 2.419544 1.410607 0.000000 4 C 2.774400 2.431047 1.405181 0.000000 5 C 2.360588 2.779701 2.424044 1.408620 0.000000 6 N 1.369656 2.414960 2.792037 2.406142 1.351995 7 H 3.408792 2.170984 1.086211 2.167360 3.414398 8 H 1.083838 2.168028 3.412844 3.857694 3.325024 9 H 2.161052 1.085019 2.178074 3.422319 3.864383 10 H 3.858679 3.424056 2.174868 1.084698 2.163604 11 H 3.325435 3.862970 3.418295 2.179325 1.083924 12 Ag 3.095110 4.464393 5.093841 4.634453 3.322616 13 Ag 5.574121 6.974206 7.785577 7.396162 6.072549 14 Ag 8.129496 9.524814 10.181404 9.572645 8.176429 6 7 8 9 10 6 N 0.000000 7 H 3.878247 0.000000 8 H 2.105148 4.321677 0.000000 9 H 3.392842 2.516682 2.505041 0.000000 10 H 3.379139 2.516091 4.941599 4.336117 0.000000 11 H 2.085375 4.329184 4.186394 4.947280 2.512854 12 Ag 2.314871 6.178273 2.978506 5.232612 5.486195 13 Ag 5.051116 8.859421 5.063411 7.552265 8.232989 14 Ag 7.390196 11.267444 7.726000 10.185234 10.260175 11 12 13 14 11 H 0.000000 12 Ag 3.386203 0.000000 13 Ag 5.995174 2.761737 0.000000 14 Ag 7.814137 5.097588 2.710619 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag3N(1+) Framework group C1[X(C5H5Ag3N)] Deg. of freedom 36 Full point group C1 Rotational constants (GHZ): 2.9770127 0.1278610 0.1225956 Leave Link 202 at Fri May 23 13:28:30 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 614.1499769975 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 13:28:31 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 1968 LenP2D= 9223. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 905 NPtTot= 145928 NUsed= 150030 NTot= 150046 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 13:28:36 2008, MaxMem= 62914560 cpu: 4.4 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 13:28:37 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+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. Harris En= 4614.15440228803 Leave Link 401 at Fri May 23 13:28:55 2008, MaxMem= 62914560 cpu: 17.5 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 150030 LGW= 150029. Keep R1 integrals in memory in canonical form, NReq= 44955272. 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. Iteration 1 EE= -685.408228378057 Grad=2.748D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.854082283781D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-6.854087478316D+02 DE=-5.19D-04 ILin= 3 X=4.243D-01 Y=-6.854089116154D+02 DE=-6.83D-04 ILin= 4 X=6.000D-01 Y=-6.854090918870D+02 DE=-8.64D-04 ILin= 5 X=8.485D-01 Y=-6.854092441661D+02 DE=-1.02D-03 ILin= 6 X=1.200D+00 Y=-6.854092543014D+02 DE=-1.03D-03 ILin= 7 X=1.697D+00 Y=-6.854088584289D+02 DE=-6.30D-04 An expanding polynomial of degree 7 produced 1.0391 Iteration 2 EE= -685.409279493336 Delta-E= -0.001051115279 Grad=7.080D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=2.26D-04 Max=9.75D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.32D-04 Max=3.43D-03 LinEq1: Iter= 2 NonCon= 1 RMS=5.29D-05 Max=1.34D-03 LinEq1: Iter= 3 NonCon= 1 RMS=3.18D-05 Max=7.15D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.91D-05 Max=3.41D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.43D-05 Max=4.23D-04 LinEq1: Iter= 6 NonCon= 1 RMS=1.37D-05 Max=3.14D-04 LinEq1: Iter= 7 NonCon= 1 RMS=5.60D-06 Max=8.36D-05 LinEq1: Iter= 8 NonCon= 1 RMS=3.40D-06 Max=5.61D-05 LinEq1: Iter= 9 NonCon= 1 RMS=1.57D-06 Max=3.03D-05 LinEq1: Iter= 10 NonCon= 1 RMS=5.29D-07 Max=9.36D-06 LinEq1: Iter= 11 NonCon= 1 RMS=3.07D-07 Max=7.70D-06 LinEq1: Iter= 12 NonCon= 1 RMS=9.14D-08 Max=1.52D-06 LinEq1: Iter= 13 NonCon= 1 RMS=2.41D-08 Max=4.97D-07 LinEq1: Iter= 14 NonCon= 1 RMS=1.25D-08 Max=2.26D-07 LinEq1: Iter= 15 NonCon= 1 RMS=6.56D-09 Max=1.81D-07 LinEq1: Iter= 16 NonCon= 0 RMS=2.36D-09 Max=3.90D-08 Linear equations converged to 8.910D-09 8.910D-08 after 16 iterations. Angle between quadratic step and gradient= 50.20 degrees. ILin= 1 X=0.000D+00 Y=-6.854092794933D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854093182658D+02 DE=-3.88D-05 ILin= 3 X=1.414D+00 Y=-6.854093116321D+02 DE=-3.21D-05 An expanding polynomial of degree 3 produced 1.0004 Iteration 3 EE= -685.409318265791 Delta-E= -0.000038772455 Grad=1.530D-05 QCNR: CnvC1=1.53D-10 CnvC2=1.53D-09 LinEq1: Iter= 0 NonCon= 1 RMS=4.62D-07 Max=1.59D-05 LinEq1: Iter= 1 NonCon= 1 RMS=3.80D-07 Max=1.45D-05 LinEq1: Iter= 2 NonCon= 1 RMS=1.96D-07 Max=5.49D-06 LinEq1: Iter= 3 NonCon= 1 RMS=9.59D-08 Max=1.71D-06 LinEq1: Iter= 4 NonCon= 1 RMS=6.91D-08 Max=1.43D-06 LinEq1: Iter= 5 NonCon= 1 RMS=4.85D-08 Max=1.22D-06 LinEq1: Iter= 6 NonCon= 1 RMS=3.11D-08 Max=5.25D-07 LinEq1: Iter= 7 NonCon= 1 RMS=1.12D-08 Max=2.55D-07 LinEq1: Iter= 8 NonCon= 1 RMS=7.35D-09 Max=2.42D-07 LinEq1: Iter= 9 NonCon= 1 RMS=4.00D-09 Max=6.36D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.11D-09 Max=3.86D-08 LinEq1: Iter= 11 NonCon= 1 RMS=9.60D-10 Max=3.06D-08 LinEq1: Iter= 12 NonCon= 1 RMS=5.69D-10 Max=9.23D-09 LinEq1: Iter= 13 NonCon= 1 RMS=1.28D-10 Max=2.54D-09 LinEq1: Iter= 14 NonCon= 0 RMS=4.27D-11 Max=9.16D-10 Linear equations converged to 1.530D-10 1.530D-09 after 14 iterations. Angle between quadratic step and gradient= 48.78 degrees. ILin= 1 X=0.000D+00 Y=-6.854093182658D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854093182662D+02 DE=-3.63D-10 Iteration 4 EE= -685.409318266154 Delta-E= -0.000000000363 Grad=2.012D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.409318266 a.u. after 4 cycles Convg = 0.2012D-06 42 Fock formations. S**2 = 0.0000 -V/T = 2.6765 Leave Link 508 at Fri May 23 13:35:37 2008, MaxMem= 62914560 cpu: 400.5 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 1968 LenP2D= 9223. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 13:35:44 2008, MaxMem= 62914560 cpu: 6.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 13:35:45 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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. Leave Link 703 at Fri May 23 13:36:26 2008, MaxMem= 62914560 cpu: 39.8 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.09552623D+00-4.04977990D-06-6.05228141D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004929898 0.000000037 0.005510552 2 6 0.001151574 -0.000000163 0.000431230 3 6 -0.001222847 0.000000004 0.001066568 4 6 0.000982414 -0.000000094 -0.002573135 5 6 0.003169579 0.000000085 0.005893015 6 7 -0.014581338 0.000000388 -0.018086954 7 1 0.000062195 0.000000042 -0.000151033 8 1 0.000046057 -0.000000057 -0.000670520 9 1 -0.000181573 -0.000000007 -0.000503862 10 1 0.000252737 -0.000000030 -0.000271067 11 1 0.000419277 -0.000000040 -0.000040122 12 47 0.007046757 -0.000000432 0.006773223 13 47 -0.003159184 0.000000506 -0.001782988 14 47 0.001084454 -0.000000239 0.004405093 ------------------------------------------------------------------- Cartesian Forces: Max 0.018086954 RMS 0.004312998 Leave Link 716 at Fri May 23 13:36:26 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007850999 RMS 0.001962528 Search for a local minimum. Step number 20 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 Trust test= 1.48D+00 RLast= 2.83D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00371 0.01983 0.01990 0.01995 0.01997 Eigenvalues --- 0.02085 0.02146 0.02170 0.02199 0.02244 Eigenvalues --- 0.02244 0.02654 0.08196 0.14456 0.15998 Eigenvalues --- 0.16000 0.16004 0.16073 0.16228 0.20787 Eigenvalues --- 0.21999 0.22039 0.23801 0.35171 0.35201 Eigenvalues --- 0.35251 0.35302 0.35309 0.37558 0.40991 Eigenvalues --- 0.41529 0.44676 0.44969 0.50809 0.63388 Eigenvalues --- 1.524851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.09316791D-04. Quartic linear search produced a step of 1.04336. Iteration 1 RMS(Cart)= 0.05694667 RMS(Int)= 0.01502332 Iteration 2 RMS(Cart)= 0.01509674 RMS(Int)= 0.00434870 Iteration 3 RMS(Cart)= 0.00027226 RMS(Int)= 0.00434353 Iteration 4 RMS(Cart)= 0.00000345 RMS(Int)= 0.00434353 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00434353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64729 0.00036 -0.00228 -0.00096 -0.00324 2.64405 R2 2.58827 -0.00204 0.00504 0.00245 0.00748 2.59576 R3 2.04816 0.00033 -0.00018 0.00027 0.00009 2.04825 R4 2.66566 -0.00045 0.00190 -0.00016 0.00173 2.66739 R5 2.05039 -0.00007 0.00006 0.00005 0.00011 2.05049 R6 2.65541 0.00055 -0.00177 0.00000 -0.00177 2.65363 R7 2.05264 -0.00015 0.00003 -0.00010 -0.00006 2.05258 R8 2.66191 -0.00237 0.00258 -0.00075 0.00183 2.66374 R9 2.04978 0.00009 -0.00007 0.00000 -0.00007 2.04971 R10 2.55490 0.00563 -0.00426 0.00179 -0.00247 2.55243 R11 2.04832 0.00038 -0.00015 0.00020 0.00006 2.04838 R12 4.37447 -0.00282 0.05045 -0.01335 0.04403 4.41850 R13 9.54523 -0.00268 0.04149 -0.04821 -0.00108 9.54415 R14 13.96545 -0.00450 -0.18846 -0.12483 -0.32625 13.63920 R15 5.21893 0.00506 0.00806 -0.02371 -0.00989 5.20904 R16 5.12233 0.00061 0.07509 -0.00088 0.08617 5.20850 A1 2.11707 0.00132 -0.00032 0.00252 0.00220 2.11927 A2 2.11153 -0.00006 -0.00009 -0.00088 -0.00097 2.11055 A3 2.05459 -0.00125 0.00041 -0.00164 -0.00123 2.05336 A4 2.07285 0.00092 -0.00048 0.00043 -0.00005 2.07280 A5 2.09835 -0.00100 0.00210 -0.00045 0.00165 2.10001 A6 2.11199 0.00008 -0.00162 0.00001 -0.00160 2.11038 A7 2.08379 -0.00079 0.00045 -0.00139 -0.00095 2.08285 A8 2.09865 0.00046 -0.00071 0.00039 -0.00032 2.09833 A9 2.10074 0.00033 0.00026 0.00101 0.00127 2.10201 A10 2.07637 -0.00006 0.00023 0.00089 0.00112 2.07749 A11 2.11526 0.00041 -0.00013 0.00032 0.00019 2.11545 A12 2.09155 -0.00034 -0.00010 -0.00121 -0.00131 2.09024 A13 2.11666 0.00163 -0.00033 0.00210 0.00177 2.11843 A14 2.11858 -0.00100 0.00126 -0.00004 0.00122 2.11980 A15 2.04794 -0.00063 -0.00093 -0.00206 -0.00299 2.04495 A16 2.09963 -0.00302 0.00045 -0.00455 -0.00410 2.09553 A17 1.94962 0.00785 -0.03654 0.00028 -0.03309 1.91653 A18 1.84008 0.00217 -0.05717 -0.01254 -0.06663 1.77345 A19 2.06474 0.00261 -0.00228 0.00029 -0.00825 2.05649 A20 2.23394 -0.00483 0.03609 0.00427 0.03719 2.27113 A21 2.34348 0.00085 0.05672 0.01710 0.07073 2.41421 A22 2.11882 0.00040 0.00183 0.00427 0.01235 2.13117 A23 0.11512 -0.00524 0.03425 0.00000 0.02484 0.13996 A24 3.88610 0.00574 0.17724 0.04710 0.19700 4.08310 A25 3.14171 0.00000 0.00003 0.00001 0.00004 3.14175 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14157 0.00000 0.00002 0.00000 0.00002 -3.14155 D7 -3.14154 0.00000 0.00001 0.00000 0.00001 -3.14153 D8 -3.14157 0.00000 -0.00001 0.00000 -0.00001 -3.14157 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00003 0.00000 0.00002 0.00000 0.00002 0.00004 D11 0.00005 0.00000 0.00001 0.00000 0.00001 0.00006 D12 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14156 0.00000 -0.00002 0.00000 -0.00002 3.14154 D27 3.14152 0.00000 -0.00001 0.00000 -0.00002 3.14150 D28 3.14157 0.00000 0.00001 0.00000 0.00001 3.14158 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 -0.00003 0.00000 -0.00002 0.00000 -0.00002 -0.00005 D31 -0.00007 0.00000 -0.00001 0.00000 -0.00002 -0.00009 D32 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 Item Value Threshold Converged? Maximum Force 0.007851 0.000450 NO RMS Force 0.001963 0.000300 NO Maximum Displacement 0.403801 0.001800 NO RMS Displacement 0.068621 0.001200 NO Predicted change in Energy=-9.695919D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 13:36:29 2008, MaxMem= 62914560 cpu: 2.6 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123770 -0.000031 0.090666 2 6 0 0.033009 -0.000002 1.486890 3 6 0 1.223715 0.000015 2.244925 4 6 0 2.461512 0.000006 1.581786 5 6 0 2.482467 -0.000022 0.172351 6 7 0 1.339891 -0.000042 -0.547978 7 1 0 1.180953 0.000036 3.330261 8 1 0 -0.767932 -0.000047 -0.525515 9 1 0 -0.937197 0.000005 1.972780 10 1 0 3.394994 0.000020 2.134147 11 1 0 3.415435 -0.000027 -0.379488 12 47 0 1.018638 0.000003 -2.863974 13 47 0 -0.060253 0.000157 -5.400566 14 47 0 1.355290 -0.000077 -7.765514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399171 0.000000 3 C 2.418825 1.411523 0.000000 4 C 2.772811 2.430357 1.404242 0.000000 5 C 2.360112 2.779903 2.424875 1.409590 0.000000 6 N 1.373615 2.418395 2.795319 2.407058 1.350687 7 H 3.407729 2.171588 1.086178 2.167256 3.415601 8 H 1.083887 2.165937 3.412037 3.856168 3.324472 9 H 2.160556 1.085075 2.177981 3.421126 3.864666 10 H 3.857036 3.423724 2.174104 1.084662 2.163642 11 H 3.325072 3.863182 3.419237 2.180955 1.083954 12 Ag 3.087181 4.461108 5.113013 4.674042 3.370767 13 Ag 5.494315 6.888088 7.752555 7.423782 6.125589 14 Ag 7.952119 9.346412 10.011304 9.412531 8.017496 6 7 8 9 10 6 N 0.000000 7 H 3.881495 0.000000 8 H 2.107943 4.320320 0.000000 9 H 3.396962 2.515813 2.504022 0.000000 10 H 3.378942 2.516479 4.940016 4.335195 0.000000 11 H 2.082372 4.330722 4.185915 4.947582 2.513719 12 Ag 2.338170 6.196361 2.942826 5.217229 5.534282 13 Ag 5.050546 8.818613 4.926148 7.425312 8.289188 14 Ag 7.217552 11.097144 7.544909 10.004492 10.107605 11 12 13 14 11 H 0.000000 12 Ag 3.452145 0.000000 13 Ag 6.106688 2.756503 0.000000 14 Ag 7.667957 4.913087 2.756218 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag3N(1+) Framework group C1[X(C5H5Ag3N)] Deg. of freedom 36 Full point group C1 Rotational constants (GHZ): 2.3341281 0.1331874 0.1259979 Leave Link 202 at Fri May 23 13:36:32 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 614.9913077249 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 13:36:34 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 1974 LenP2D= 9243. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 904 NPtTot= 145928 NUsed= 150025 NTot= 150041 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 13:36:39 2008, MaxMem= 62914560 cpu: 4.5 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 13:36:40 2008, MaxMem= 62914560 cpu: 0.7 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+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. Harris En= 4613.22583368924 Leave Link 401 at Fri May 23 13:36:58 2008, MaxMem= 62914560 cpu: 17.7 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 150025 LGW= 150024. Keep R1 integrals in memory in canonical form, NReq= 44955267. 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. Iteration 1 EE= -685.409236854255 Grad=3.370D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.854092368543D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-6.854099672361D+02 DE=-7.30D-04 ILin= 3 X=4.243D-01 Y=-6.854101979051D+02 DE=-9.61D-04 ILin= 4 X=6.000D-01 Y=-6.854104522786D+02 DE=-1.22D-03 ILin= 5 X=8.485D-01 Y=-6.854106683698D+02 DE=-1.43D-03 ILin= 6 X=1.200D+00 Y=-6.854106867558D+02 DE=-1.45D-03 ILin= 7 X=1.697D+00 Y=-6.854101384780D+02 DE=-9.02D-04 An expanding polynomial of degree 7 produced 1.0435 Iteration 2 EE= -685.410720120958 Delta-E= -0.001483266703 Grad=7.777D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=2.32D-04 Max=9.20D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.30D-04 Max=3.69D-03 LinEq1: Iter= 2 NonCon= 1 RMS=7.93D-05 Max=2.38D-03 LinEq1: Iter= 3 NonCon= 1 RMS=5.69D-05 Max=1.29D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.78D-05 Max=3.72D-04 LinEq1: Iter= 5 NonCon= 1 RMS=2.20D-05 Max=6.57D-04 LinEq1: Iter= 6 NonCon= 1 RMS=1.31D-05 Max=2.60D-04 LinEq1: Iter= 7 NonCon= 1 RMS=5.71D-06 Max=9.92D-05 LinEq1: Iter= 8 NonCon= 1 RMS=3.21D-06 Max=4.86D-05 LinEq1: Iter= 9 NonCon= 1 RMS=1.25D-06 Max=2.86D-05 LinEq1: Iter= 10 NonCon= 1 RMS=5.40D-07 Max=8.88D-06 LinEq1: Iter= 11 NonCon= 1 RMS=3.02D-07 Max=6.03D-06 LinEq1: Iter= 12 NonCon= 1 RMS=8.57D-08 Max=1.25D-06 LinEq1: Iter= 13 NonCon= 1 RMS=2.54D-08 Max=4.24D-07 LinEq1: Iter= 14 NonCon= 1 RMS=1.28D-08 Max=2.13D-07 LinEq1: Iter= 15 NonCon= 1 RMS=6.58D-09 Max=1.59D-07 LinEq1: Iter= 16 NonCon= 0 RMS=2.66D-09 Max=3.92D-08 Linear equations converged to 8.910D-09 8.910D-08 after 16 iterations. Angle between quadratic step and gradient= 48.94 degrees. ILin= 1 X=0.000D+00 Y=-6.854107201210D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854107649159D+02 DE=-4.48D-05 ILin= 3 X=1.414D+00 Y=-6.854107572587D+02 DE=-3.71D-05 An expanding polynomial of degree 3 produced 1.0005 Iteration 3 EE= -685.410764915951 Delta-E= -0.000044794993 Grad=1.494D-05 QCNR: CnvC1=1.49D-10 CnvC2=1.49D-09 LinEq1: Iter= 0 NonCon= 1 RMS=4.18D-07 Max=1.21D-05 LinEq1: Iter= 1 NonCon= 1 RMS=3.19D-07 Max=1.23D-05 LinEq1: Iter= 2 NonCon= 1 RMS=1.44D-07 Max=3.70D-06 LinEq1: Iter= 3 NonCon= 1 RMS=9.79D-08 Max=1.95D-06 LinEq1: Iter= 4 NonCon= 1 RMS=5.85D-08 Max=1.02D-06 LinEq1: Iter= 5 NonCon= 1 RMS=4.23D-08 Max=1.19D-06 LinEq1: Iter= 6 NonCon= 1 RMS=2.67D-08 Max=4.46D-07 LinEq1: Iter= 7 NonCon= 1 RMS=1.15D-08 Max=2.55D-07 LinEq1: Iter= 8 NonCon= 1 RMS=6.17D-09 Max=2.16D-07 LinEq1: Iter= 9 NonCon= 1 RMS=3.77D-09 Max=7.22D-08 LinEq1: Iter= 10 NonCon= 1 RMS=1.98D-09 Max=4.39D-08 LinEq1: Iter= 11 NonCon= 1 RMS=8.50D-10 Max=2.27D-08 LinEq1: Iter= 12 NonCon= 1 RMS=5.55D-10 Max=1.07D-08 LinEq1: Iter= 13 NonCon= 1 RMS=1.46D-10 Max=3.81D-09 LinEq1: Iter= 14 NonCon= 0 RMS=3.71D-11 Max=5.54D-10 Linear equations converged to 1.494D-10 1.494D-09 after 14 iterations. Angle between quadratic step and gradient= 45.80 degrees. ILin= 1 X=0.000D+00 Y=-6.854107649160D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854107649163D+02 DE=-3.71D-10 Iteration 4 EE= -685.410764916322 Delta-E= -0.000000000371 Grad=1.983D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.410764916 a.u. after 4 cycles Convg = 0.1983D-06 42 Fock formations. S**2 = 0.0000 -V/T = 2.6766 Leave Link 508 at Fri May 23 13:43:42 2008, MaxMem= 62914560 cpu: 401.5 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 1974 LenP2D= 9243. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 13:43:49 2008, MaxMem= 62914560 cpu: 6.7 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 13:43:50 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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. Leave Link 703 at Fri May 23 13:44:30 2008, MaxMem= 62914560 cpu: 40.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.09744656D+00-4.73181829D-06-6.08592023D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006658929 -0.000000108 0.003830594 2 6 0.001552653 -0.000000277 0.001564311 3 6 -0.001722813 0.000000055 0.000782496 4 6 0.001534803 -0.000000138 -0.002750419 5 6 0.003492886 0.000000050 0.005311057 6 7 -0.018203167 0.000000973 -0.017610483 7 1 0.000136642 0.000000043 -0.000134205 8 1 0.000066500 -0.000000067 -0.000739505 9 1 -0.000218982 0.000000007 -0.000639017 10 1 0.000284960 -0.000000031 -0.000225847 11 1 0.000608202 -0.000000066 0.000190273 12 47 0.007619539 -0.000000734 0.006967496 13 47 -0.000644654 0.000000106 -0.004501192 14 47 -0.001165498 0.000000187 0.007954440 ------------------------------------------------------------------- Cartesian Forces: Max 0.018203167 RMS 0.004762850 Leave Link 716 at Fri May 23 13:44:31 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008202090 RMS 0.002119135 Search for a local minimum. Step number 21 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 Trust test= 1.49D+00 RLast= 4.09D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00292 0.01983 0.01990 0.01995 0.01997 Eigenvalues --- 0.02085 0.02146 0.02169 0.02199 0.02244 Eigenvalues --- 0.02244 0.03502 0.06982 0.10893 0.15994 Eigenvalues --- 0.16000 0.16002 0.16066 0.16121 0.20814 Eigenvalues --- 0.21992 0.22049 0.23267 0.29739 0.35191 Eigenvalues --- 0.35250 0.35256 0.35307 0.35310 0.40904 Eigenvalues --- 0.41503 0.44444 0.44728 0.50333 0.55632 Eigenvalues --- 1.543631000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.67662064D-03. Quartic linear search produced a step of 1.09584. Iteration 1 RMS(Cart)= 0.06466100 RMS(Int)= 0.04227338 Iteration 2 RMS(Cart)= 0.03206090 RMS(Int)= 0.01494561 Iteration 3 RMS(Cart)= 0.01581171 RMS(Int)= 0.00450181 Iteration 4 RMS(Cart)= 0.00027597 RMS(Int)= 0.00449575 Iteration 5 RMS(Cart)= 0.00000294 RMS(Int)= 0.00449574 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.00449574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64405 0.00120 -0.00355 -0.00058 -0.00414 2.63991 R2 2.59576 -0.00423 0.00820 0.00082 0.00902 2.60478 R3 2.04825 0.00036 0.00010 0.00055 0.00065 2.04890 R4 2.66739 -0.00070 0.00190 -0.00044 0.00145 2.66884 R5 2.05049 -0.00009 0.00012 -0.00005 0.00006 2.05055 R6 2.65363 0.00066 -0.00194 0.00007 -0.00188 2.65175 R7 2.05258 -0.00014 -0.00007 -0.00019 -0.00026 2.05232 R8 2.66374 -0.00265 0.00201 -0.00230 -0.00029 2.66345 R9 2.04971 0.00013 -0.00008 0.00014 0.00006 2.04978 R10 2.55243 0.00607 -0.00271 0.00575 0.00305 2.55548 R11 2.04838 0.00043 0.00006 0.00049 0.00055 2.04892 R12 4.41850 -0.00282 0.04825 -0.03711 0.02085 4.43935 R13 9.54415 -0.00355 -0.00118 -0.12552 -0.12548 9.41866 R14 13.63920 -0.00490 -0.35752 -0.20581 -0.57474 13.06446 R15 5.20904 0.00551 -0.01084 -0.06589 -0.06860 5.14044 R16 5.20850 -0.00310 0.09443 -0.02381 0.08058 5.28907 A1 2.11927 0.00114 0.00241 0.00385 0.00627 2.12554 A2 2.11055 0.00009 -0.00106 -0.00013 -0.00120 2.10935 A3 2.05336 -0.00123 -0.00135 -0.00371 -0.00507 2.04829 A4 2.07280 0.00096 -0.00005 0.00158 0.00151 2.07431 A5 2.10001 -0.00116 0.00181 -0.00250 -0.00068 2.09932 A6 2.11038 0.00020 -0.00176 0.00093 -0.00083 2.10955 A7 2.08285 -0.00081 -0.00104 -0.00247 -0.00353 2.07932 A8 2.09833 0.00054 -0.00035 0.00131 0.00096 2.09930 A9 2.10201 0.00026 0.00139 0.00117 0.00256 2.10457 A10 2.07749 -0.00040 0.00123 0.00050 0.00173 2.07922 A11 2.11545 0.00055 0.00021 0.00097 0.00118 2.11664 A12 2.09024 -0.00015 -0.00144 -0.00147 -0.00291 2.08733 A13 2.11843 0.00168 0.00194 0.00459 0.00655 2.12498 A14 2.11980 -0.00132 0.00133 -0.00266 -0.00133 2.11847 A15 2.04495 -0.00036 -0.00328 -0.00193 -0.00521 2.03974 A16 2.09553 -0.00258 -0.00450 -0.00804 -0.01252 2.08300 A17 1.91653 0.00820 -0.03626 0.00904 -0.02529 1.89124 A18 1.77345 0.00273 -0.07301 -0.01078 -0.08001 1.69344 A19 2.05649 0.00255 -0.00904 -0.00112 -0.01588 2.04061 A20 2.27113 -0.00562 0.04076 -0.00101 0.03781 2.30895 A21 2.41421 -0.00015 0.07751 0.01882 0.09254 2.50674 A22 2.13117 0.00004 0.01353 0.00916 0.02841 2.15957 A23 0.13996 -0.00566 0.02722 -0.01017 0.00941 0.14937 A24 4.08310 0.00398 0.21588 0.04161 0.22708 4.31018 A25 3.14175 0.00000 0.00004 0.00001 0.00005 3.14180 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14155 0.00000 0.00002 -0.00001 0.00001 -3.14154 D7 -3.14153 0.00000 0.00001 0.00000 0.00001 -3.14152 D8 -3.14157 0.00000 -0.00001 0.00001 0.00000 -3.14157 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00004 0.00000 0.00002 -0.00001 0.00001 0.00005 D11 0.00006 0.00000 0.00001 0.00000 0.00001 0.00007 D12 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14154 0.00000 -0.00002 0.00001 -0.00001 3.14153 D27 3.14150 0.00000 -0.00002 -0.00001 -0.00003 3.14147 D28 3.14158 0.00000 0.00001 -0.00001 0.00000 3.14157 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 -0.00005 0.00000 -0.00002 0.00001 -0.00001 -0.00006 D31 -0.00009 0.00000 -0.00002 -0.00001 -0.00003 -0.00012 D32 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 Item Value Threshold Converged? Maximum Force 0.008202 0.000450 NO RMS Force 0.002119 0.000300 NO Maximum Displacement 0.505038 0.001800 NO RMS Displacement 0.093900 0.001200 NO Predicted change in Energy=-1.599657D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 13:44:34 2008, MaxMem= 62914560 cpu: 2.8 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.160028 -0.000035 0.034899 2 6 0 0.036729 -0.000001 1.426429 3 6 0 1.208772 0.000018 2.214388 4 6 0 2.459618 0.000006 1.578398 5 6 0 2.513223 -0.000026 0.169980 6 7 0 1.391217 -0.000047 -0.584886 7 1 0 1.139977 0.000042 3.298247 8 1 0 -0.718016 -0.000054 -0.601183 9 1 0 -0.944954 0.000008 1.888764 10 1 0 3.381744 0.000020 2.149578 11 1 0 3.459686 -0.000034 -0.358974 12 47 0 1.049624 0.000002 -2.909121 13 47 0 -0.288410 0.000189 -5.277490 14 47 0 1.415052 -0.000094 -7.498259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396982 0.000000 3 C 2.418685 1.412290 0.000000 4 C 2.769568 2.427650 1.403246 0.000000 5 C 2.357069 2.776992 2.425118 1.409438 0.000000 6 N 1.378389 2.424876 2.805213 2.412733 1.352302 7 H 3.407307 2.172754 1.086040 2.167794 3.416410 8 H 1.084233 2.163527 3.411737 3.853302 3.321987 9 H 2.158195 1.085107 2.178203 3.418690 3.861762 10 H 3.853741 3.422290 2.173938 1.084694 2.161744 11 H 3.323083 3.860609 3.418890 2.180263 1.084244 12 Ag 3.075489 4.452297 5.125980 4.703820 3.409250 13 Ag 5.331282 6.711798 7.640012 7.386126 6.125690 14 Ag 7.636986 9.030495 9.714838 9.136566 7.746475 6 7 8 9 10 6 N 0.000000 7 H 3.891252 0.000000 8 H 2.109295 4.319455 0.000000 9 H 3.402446 2.516661 2.500268 0.000000 10 H 3.382232 2.518920 4.937076 4.334552 0.000000 11 H 2.080770 4.330856 4.184717 4.945016 2.509763 12 Ag 2.349203 6.208026 2.907083 5.195965 5.570388 13 Ag 4.984142 8.693880 4.695999 7.196266 8.284405 14 Ag 6.913415 10.800010 7.219394 9.679145 9.846250 11 12 13 14 11 H 0.000000 12 Ag 3.508796 0.000000 13 Ag 6.183852 2.720203 0.000000 14 Ag 7.426299 4.603664 2.798857 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag3N(1+) Framework group C1[X(C5H5Ag3N)] Deg. of freedom 36 Full point group C1 Rotational constants (GHZ): 1.8450661 0.1433930 0.1330525 Leave Link 202 at Fri May 23 13:44:37 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 619.8630536658 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 13:44:38 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 1984 LenP2D= 9279. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 902 NPtTot= 145928 NUsed= 150016 NTot= 150032 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 13:44:45 2008, MaxMem= 62914560 cpu: 5.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 13:44:45 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+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. Harris En= 4607.74188714307 Leave Link 401 at Fri May 23 13:45:04 2008, MaxMem= 62914560 cpu: 17.7 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 150016 LGW= 150015. Keep R1 integrals in memory in canonical form, NReq= 44955258. 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. Iteration 1 EE= -685.410868243399 Grad=4.287D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.854108682434D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-6.854119607922D+02 DE=-1.09D-03 ILin= 3 X=4.243D-01 Y=-6.854123065882D+02 DE=-1.44D-03 ILin= 4 X=6.000D-01 Y=-6.854126888221D+02 DE=-1.82D-03 ILin= 5 X=8.485D-01 Y=-6.854130157060D+02 DE=-2.15D-03 ILin= 6 X=1.200D+00 Y=-6.854130503730D+02 DE=-2.18D-03 ILin= 7 X=1.697D+00 Y=-6.854122433356D+02 DE=-1.38D-03 An expanding polynomial of degree 7 produced 1.0486 Iteration 2 EE= -685.413096885078 Delta-E= -0.002228641678 Grad=8.577D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=2.17D-04 Max=6.58D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.50D-04 Max=4.18D-03 LinEq1: Iter= 2 NonCon= 1 RMS=1.34D-04 Max=5.46D-03 LinEq1: Iter= 3 NonCon= 1 RMS=7.59D-05 Max=1.90D-03 LinEq1: Iter= 4 NonCon= 1 RMS=3.44D-05 Max=5.57D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.84D-05 Max=2.98D-04 LinEq1: Iter= 6 NonCon= 1 RMS=1.19D-05 Max=3.09D-04 LinEq1: Iter= 7 NonCon= 1 RMS=5.22D-06 Max=8.06D-05 LinEq1: Iter= 8 NonCon= 1 RMS=2.95D-06 Max=4.34D-05 LinEq1: Iter= 9 NonCon= 1 RMS=1.62D-06 Max=2.71D-05 LinEq1: Iter= 10 NonCon= 1 RMS=7.35D-07 Max=1.70D-05 LinEq1: Iter= 11 NonCon= 1 RMS=3.78D-07 Max=7.49D-06 LinEq1: Iter= 12 NonCon= 1 RMS=2.09D-07 Max=4.25D-06 LinEq1: Iter= 13 NonCon= 1 RMS=3.36D-08 Max=6.04D-07 LinEq1: Iter= 14 NonCon= 1 RMS=1.13D-08 Max=1.29D-07 LinEq1: Iter= 15 NonCon= 0 RMS=6.14D-09 Max=8.06D-08 Linear equations converged to 8.910D-09 8.910D-08 after 15 iterations. Angle between quadratic step and gradient= 47.70 degrees. ILin= 1 X=0.000D+00 Y=-6.854130968851D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854131479283D+02 DE=-5.10D-05 ILin= 3 X=1.414D+00 Y=-6.854131392101D+02 DE=-4.23D-05 An expanding polynomial of degree 3 produced 1.0007 Iteration 3 EE= -685.413147928341 Delta-E= -0.000051043263 Grad=1.310D-05 QCNR: CnvC1=1.31D-10 CnvC2=1.31D-09 LinEq1: Iter= 0 NonCon= 1 RMS=2.95D-07 Max=8.02D-06 LinEq1: Iter= 1 NonCon= 1 RMS=1.86D-07 Max=5.14D-06 LinEq1: Iter= 2 NonCon= 1 RMS=1.27D-07 Max=3.41D-06 LinEq1: Iter= 3 NonCon= 1 RMS=8.86D-08 Max=2.57D-06 LinEq1: Iter= 4 NonCon= 1 RMS=5.35D-08 Max=1.40D-06 LinEq1: Iter= 5 NonCon= 1 RMS=3.81D-08 Max=1.46D-06 LinEq1: Iter= 6 NonCon= 1 RMS=1.67D-08 Max=3.11D-07 LinEq1: Iter= 7 NonCon= 1 RMS=1.02D-08 Max=1.93D-07 LinEq1: Iter= 8 NonCon= 1 RMS=3.56D-09 Max=6.78D-08 LinEq1: Iter= 9 NonCon= 1 RMS=2.96D-09 Max=6.79D-08 LinEq1: Iter= 10 NonCon= 1 RMS=1.23D-09 Max=2.67D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.59D-10 Max=1.03D-08 LinEq1: Iter= 12 NonCon= 1 RMS=1.75D-10 Max=3.86D-09 LinEq1: Iter= 13 NonCon= 1 RMS=1.20D-10 Max=2.43D-09 LinEq1: Iter= 14 NonCon= 0 RMS=2.82D-11 Max=5.87D-10 Linear equations converged to 1.310D-10 1.310D-09 after 14 iterations. Angle between quadratic step and gradient= 43.09 degrees. ILin= 1 X=0.000D+00 Y=-6.854131479283D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854131479286D+02 DE=-2.64D-10 Iteration 4 EE= -685.413147928605 Delta-E= -0.000000000264 Grad=1.918D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.413147929 a.u. after 4 cycles Convg = 0.1918D-06 41 Fock formations. S**2 = 0.0000 -V/T = 2.6766 Leave Link 508 at Fri May 23 13:51:42 2008, MaxMem= 62914560 cpu: 396.3 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 1984 LenP2D= 9279. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 13:51:49 2008, MaxMem= 62914560 cpu: 6.6 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 13:51:50 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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. Leave Link 703 at Fri May 23 13:52:31 2008, MaxMem= 62914560 cpu: 40.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.07034343D+00-4.27224529D-06-6.05691235D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008018848 -0.000000179 0.000301984 2 6 0.001730459 -0.000000224 0.003152389 3 6 -0.002354948 -0.000000033 0.000105748 4 6 0.002029355 -0.000000150 -0.002521722 5 6 0.003464167 0.000000071 0.002250416 6 7 -0.019908373 0.000001004 -0.012752212 7 1 0.000191094 0.000000077 -0.000072456 8 1 0.000054073 -0.000000021 -0.000529175 9 1 -0.000218534 -0.000000021 -0.000671722 10 1 0.000230841 -0.000000017 -0.000139432 11 1 0.000663009 -0.000000049 0.000444626 12 47 0.008392271 -0.000000862 0.007778660 13 47 0.001466303 -0.000000237 -0.008068677 14 47 -0.003758565 0.000000641 0.010721573 ------------------------------------------------------------------- Cartesian Forces: Max 0.019908373 RMS 0.004875084 Leave Link 716 at Fri May 23 13:52:32 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007384155 RMS 0.002243776 Search for a local minimum. Step number 22 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 Trust test= 1.49D+00 RLast= 6.54D-01 DXMaxT set to 1.00D+00 Maximum step size ( 1.000) exceeded in linear search. -- Step size scaled by 0.764 Quartic linear search produced a step of 1.52873. Iteration 1 RMS(Cart)= 0.08965539 RMS(Int)= 0.08110996 Iteration 2 RMS(Cart)= 0.03400837 RMS(Int)= 0.05120551 Iteration 3 RMS(Cart)= 0.03026758 RMS(Int)= 0.02386399 Iteration 4 RMS(Cart)= 0.02469503 RMS(Int)= 0.00651629 Iteration 5 RMS(Cart)= 0.00051834 RMS(Int)= 0.00649551 Iteration 6 RMS(Cart)= 0.00000527 RMS(Int)= 0.00649551 Iteration 7 RMS(Cart)= 0.00000012 RMS(Int)= 0.00649551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63991 0.00227 -0.00633 0.00000 -0.00633 2.63358 R2 2.60478 -0.00654 0.01379 0.00000 0.01382 2.61859 R3 2.04890 0.00027 0.00100 0.00000 0.00100 2.04990 R4 2.66884 -0.00112 0.00222 0.00000 0.00219 2.67103 R5 2.05055 -0.00009 0.00009 0.00000 0.00009 2.05065 R6 2.65175 0.00093 -0.00288 0.00000 -0.00290 2.64885 R7 2.05232 -0.00008 -0.00040 0.00000 -0.00040 2.05192 R8 2.66345 -0.00250 -0.00044 0.00000 -0.00043 2.66302 R9 2.04978 0.00012 0.00009 0.00000 0.00009 2.04987 R10 2.55548 0.00467 0.00467 0.00000 0.00470 2.56018 R11 2.04892 0.00036 0.00084 0.00000 0.00084 2.04976 R12 4.43935 -0.00284 0.03187 0.00000 0.04882 4.48817 R13 9.41866 -0.00342 -0.19183 0.00000 -0.19651 9.22216 R14 13.06446 -0.00519 -0.87862 0.00000 -0.89183 12.17263 R15 5.14044 0.00671 -0.10487 0.00000 -0.09054 5.04990 R16 5.28907 -0.00659 0.12318 0.00000 0.13343 5.42250 A1 2.12554 0.00057 0.00958 0.00000 0.00960 2.13514 A2 2.10935 0.00018 -0.00183 0.00000 -0.00184 2.10751 A3 2.04829 -0.00075 -0.00775 0.00000 -0.00775 2.04054 A4 2.07431 0.00065 0.00231 0.00000 0.00227 2.07658 A5 2.09932 -0.00104 -0.00105 0.00000 -0.00103 2.09829 A6 2.10955 0.00039 -0.00126 0.00000 -0.00124 2.10831 A7 2.07932 -0.00063 -0.00539 0.00000 -0.00544 2.07388 A8 2.09930 0.00051 0.00147 0.00000 0.00150 2.10080 A9 2.10457 0.00012 0.00392 0.00000 0.00394 2.10851 A10 2.07922 -0.00074 0.00264 0.00000 0.00263 2.08185 A11 2.11664 0.00062 0.00181 0.00000 0.00181 2.11845 A12 2.08733 0.00012 -0.00445 0.00000 -0.00445 2.08288 A13 2.12498 0.00115 0.01001 0.00000 0.01005 2.13503 A14 2.11847 -0.00130 -0.00204 0.00000 -0.00206 2.11641 A15 2.03974 0.00015 -0.00797 0.00000 -0.00799 2.03174 A16 2.08300 -0.00100 -0.01915 0.00000 -0.01911 2.06389 A17 1.89124 0.00738 -0.03866 0.00000 -0.03942 1.85182 A18 1.69344 0.00273 -0.12232 0.00000 -0.11575 1.57770 A19 2.04061 0.00219 -0.02428 0.00000 -0.03015 2.01046 A20 2.30895 -0.00638 0.05781 0.00000 0.05853 2.36747 A21 2.50674 -0.00173 0.14146 0.00000 0.13486 2.64160 A22 2.15957 -0.00118 0.04343 0.00000 0.04926 2.20883 A23 0.14937 -0.00520 0.01438 0.00000 0.00927 0.15864 A24 4.31018 0.00264 0.34715 0.00000 0.30128 4.61146 A25 3.14180 0.00000 0.00007 0.00000 0.00006 3.14186 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14154 0.00000 0.00001 0.00000 0.00001 -3.14154 D7 -3.14152 0.00000 0.00002 0.00000 0.00001 -3.14151 D8 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D9 -3.14159 0.00000 0.00000 0.00000 0.00001 -3.14159 D10 0.00005 0.00000 0.00001 0.00000 0.00001 0.00006 D11 0.00007 0.00000 0.00002 0.00000 0.00001 0.00009 D12 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14153 0.00000 -0.00001 0.00000 -0.00001 3.14152 D27 3.14147 0.00000 -0.00004 0.00000 -0.00005 3.14143 D28 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 -0.00006 0.00000 -0.00001 0.00000 -0.00001 -0.00007 D31 -0.00012 0.00000 -0.00004 0.00000 -0.00005 -0.00016 D32 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 Item Value Threshold Converged? Maximum Force 0.007384 0.000450 NO RMS Force 0.002244 0.000300 NO Maximum Displacement 0.785704 0.001800 NO RMS Displacement 0.138805 0.001200 NO Predicted change in Energy=-2.114086D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 13:52:38 2008, MaxMem= 62914560 cpu: 2.6 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215215 -0.000038 -0.051077 2 6 0 0.042052 0.000002 1.331754 3 6 0 1.183857 0.000022 2.164891 4 6 0 2.453633 0.000004 1.571207 5 6 0 2.557404 -0.000032 0.165822 6 7 0 1.469068 -0.000053 -0.641006 7 1 0 1.075067 0.000049 3.245257 8 1 0 -0.640880 -0.000062 -0.717267 9 1 0 -0.956204 0.000014 1.757252 10 1 0 3.357523 0.000017 2.170918 11 1 0 3.523536 -0.000043 -0.327265 12 47 0 1.093632 0.000006 -2.986182 13 47 0 -0.578033 0.000220 -5.071051 14 47 0 1.468420 -0.000112 -7.082483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393631 0.000000 3 C 2.418425 1.413447 0.000000 4 C 2.764475 2.423440 1.401711 0.000000 5 C 2.352210 2.772434 2.425470 1.409211 0.000000 6 N 1.385700 2.434781 2.820356 2.421417 1.354787 7 H 3.406635 2.174537 1.085829 2.168614 3.417636 8 H 1.084762 2.159835 3.411232 3.848783 3.317961 9 H 2.154593 1.085156 2.178538 3.414909 3.857212 10 H 3.848553 3.420021 2.173675 1.084744 2.158842 11 H 3.319830 3.856563 3.418325 2.179195 1.084688 12 Ag 3.063733 4.444142 5.151863 4.755986 3.475307 13 Ag 5.082262 6.432762 7.447357 7.301411 6.103754 14 Ag 7.142212 8.534279 9.251751 8.709592 7.329653 6 7 8 9 10 6 N 0.000000 7 H 3.906185 0.000000 8 H 2.111325 4.318110 0.000000 9 H 3.410804 2.517979 2.494529 0.000000 10 H 3.387208 2.522659 4.932427 4.333516 0.000000 11 H 2.078286 4.331041 4.182638 4.940980 2.503693 12 Ag 2.375037 6.231467 2.855960 5.167397 5.632129 13 Ag 4.880156 8.479017 4.354238 6.838767 8.242252 14 Ag 6.441476 10.335228 6.705603 9.166227 9.444264 11 12 13 14 11 H 0.000000 12 Ag 3.601982 0.000000 13 Ag 6.271075 2.672292 0.000000 14 Ag 7.060911 4.113410 2.869465 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag3N(1+) Framework group C1[X(C5H5Ag3N)] Deg. of freedom 36 Full point group C1 Rotational constants (GHZ): 1.4101994 0.1616523 0.1450277 Leave Link 202 at Fri May 23 13:52:41 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 628.3811803081 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 13:52:41 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 1996 LenP2D= 9334. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 902 NPtTot= 145928 NUsed= 150016 NTot= 150032 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 13:52:48 2008, MaxMem= 62914560 cpu: 6.0 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 13:52:49 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+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. Harris En= 4598.03429706701 Leave Link 401 at Fri May 23 13:53:08 2008, MaxMem= 62914560 cpu: 18.1 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 150016 LGW= 150015. Keep R1 integrals in memory in canonical form, NReq= 44955258. 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. Iteration 1 EE= -685.410932105869 Grad=6.363D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.854109321059D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-6.854131989658D+02 DE=-2.27D-03 ILin= 3 X=4.243D-01 Y=-6.854139135712D+02 DE=-2.98D-03 ILin= 4 X=6.000D-01 Y=-6.854146996774D+02 DE=-3.77D-03 ILin= 5 X=8.485D-01 Y=-6.854153621380D+02 DE=-4.43D-03 ILin= 6 X=1.200D+00 Y=-6.854153996994D+02 DE=-4.47D-03 ILin= 7 X=1.697D+00 Y=-6.854136519153D+02 DE=-2.72D-03 An expanding polynomial of degree 7 produced 1.0368 Iteration 2 EE= -685.415513352846 Delta-E= -0.004581246977 Grad=1.438D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.854155133528D+02 DE= 0.00D+00 ILin= 2 X=1.037D+00 Y=-6.854151815667D+02 DE= 3.32D-04 ILin= 3 X=7.331D-01 Y=-6.854154873790D+02 DE= 2.60D-05 ILin= 4 X=5.184D-01 Y=-6.854155993776D+02 DE=-8.60D-05 A contracting polynomial of degree 4 produced 0.3476 Iteration 3 EE= -685.415626739729 Delta-E= -0.000113386883 Grad=3.382D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=8.85D-05 Max=2.50D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.39D-05 Max=2.25D-03 LinEq1: Iter= 2 NonCon= 1 RMS=5.53D-05 Max=1.67D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.73D-05 Max=4.17D-04 LinEq1: Iter= 4 NonCon= 1 RMS=9.92D-06 Max=2.39D-04 LinEq1: Iter= 5 NonCon= 1 RMS=6.43D-06 Max=1.67D-04 LinEq1: Iter= 6 NonCon= 1 RMS=3.21D-06 Max=8.06D-05 LinEq1: Iter= 7 NonCon= 1 RMS=1.93D-06 Max=3.37D-05 LinEq1: Iter= 8 NonCon= 1 RMS=8.37D-07 Max=1.39D-05 LinEq1: Iter= 9 NonCon= 1 RMS=4.11D-07 Max=8.35D-06 LinEq1: Iter= 10 NonCon= 1 RMS=2.10D-07 Max=4.90D-06 LinEq1: Iter= 11 NonCon= 1 RMS=9.53D-08 Max=1.45D-06 LinEq1: Iter= 12 NonCon= 1 RMS=1.81D-08 Max=2.46D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.16D-08 Max=1.38D-07 LinEq1: Iter= 14 NonCon= 0 RMS=3.08D-09 Max=4.42D-08 Linear equations converged to 8.910D-09 8.910D-08 after 14 iterations. Angle between quadratic step and gradient= 43.66 degrees. ILin= 1 X=0.000D+00 Y=-6.854156267397D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854156416163D+02 DE=-1.49D-05 ILin= 3 X=1.414D+00 Y=-6.854156390640D+02 DE=-1.23D-05 Reject polynomial minimum 1.000D+00. ILin= 4 X=2.000D+00 Y=-6.854156267403D+02 DE=-5.38D-10 An expanding polynomial of degree 4 produced 1.0000 Iteration 4 EE= -685.415641616305 Delta-E= -0.000014876576 Grad=7.493D-06 QCNR: CnvC1=7.49D-11 CnvC2=7.49D-10 LinEq1: Iter= 0 NonCon= 1 RMS=1.23D-07 Max=2.19D-06 LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-07 Max=4.73D-06 LinEq1: Iter= 2 NonCon= 1 RMS=7.37D-08 Max=2.23D-06 LinEq1: Iter= 3 NonCon= 1 RMS=4.17D-08 Max=1.11D-06 LinEq1: Iter= 4 NonCon= 1 RMS=2.58D-08 Max=4.72D-07 LinEq1: Iter= 5 NonCon= 1 RMS=1.47D-08 Max=4.55D-07 LinEq1: Iter= 6 NonCon= 1 RMS=6.04D-09 Max=1.61D-07 LinEq1: Iter= 7 NonCon= 1 RMS=4.48D-09 Max=1.16D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.73D-09 Max=2.30D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.09D-09 Max=2.31D-08 LinEq1: Iter= 10 NonCon= 1 RMS=6.09D-10 Max=9.71D-09 LinEq1: Iter= 11 NonCon= 1 RMS=1.65D-10 Max=3.53D-09 LinEq1: Iter= 12 NonCon= 1 RMS=1.15D-10 Max=2.83D-09 LinEq1: Iter= 13 NonCon= 0 RMS=4.09D-11 Max=6.02D-10 Linear equations converged to 7.493D-11 7.493D-10 after 13 iterations. Angle between quadratic step and gradient= 57.64 degrees. ILin= 1 X=0.000D+00 Y=-6.854156416163D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854156416163D+02 DE=-3.57D-11 Iteration 5 EE= -685.415641616341 Delta-E= -0.000000000036 Grad=8.438D-08 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.415641616 a.u. after 5 cycles Convg = 0.8438D-07 44 Fock formations. S**2 = 0.0000 -V/T = 2.6767 Leave Link 508 at Fri May 23 14:00:17 2008, MaxMem= 62914560 cpu: 427.1 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 1996 LenP2D= 9334. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 14:00:26 2008, MaxMem= 62914560 cpu: 8.1 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 14:00:26 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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. Leave Link 703 at Fri May 23 14:01:09 2008, MaxMem= 62914560 cpu: 42.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.95789114D+00 6.39890142D-06-5.98710342D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010388744 -0.000000295 -0.005064532 2 6 0.001753191 -0.000000200 0.005674087 3 6 -0.003250887 -0.000000174 -0.000938792 4 6 0.002800610 -0.000000134 -0.002127093 5 6 0.003717004 0.000000170 -0.002258152 6 7 -0.022762992 0.000001025 -0.005639615 7 1 0.000270351 0.000000139 0.000024012 8 1 -0.000015295 0.000000102 -0.000213683 9 1 -0.000217654 -0.000000049 -0.000703363 10 1 0.000143132 -0.000000008 0.000002617 11 1 0.000748301 -0.000000034 0.000853390 12 47 0.010560051 -0.000001181 0.008834651 13 47 0.003607686 -0.000000608 -0.012499870 14 47 -0.007742242 0.000001245 0.014056344 ------------------------------------------------------------------- Cartesian Forces: Max 0.022762992 RMS 0.005731820 Leave Link 716 at Fri May 23 14:01:10 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011129253 RMS 0.002762437 Search for a local minimum. Step number 23 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 Maximum step size ( 1.000) exceeded in linear search. -- Step size scaled by 0.501 Quartic linear search produced a step of 1.00293. Iteration 1 RMS(Cart)= 0.09034355 RMS(Int)= 0.08209076 Iteration 2 RMS(Cart)= 0.03130151 RMS(Int)= 0.05329761 Iteration 3 RMS(Cart)= 0.02817945 RMS(Int)= 0.02673478 Iteration 4 RMS(Cart)= 0.02622552 RMS(Int)= 0.00526662 Iteration 5 RMS(Cart)= 0.00097102 RMS(Int)= 0.00513490 Iteration 6 RMS(Cart)= 0.00000139 RMS(Int)= 0.00513490 Iteration 7 RMS(Cart)= 0.00000001 RMS(Int)= 0.00513490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63358 0.00401 -0.00635 0.00000 -0.00636 2.62722 R2 2.61859 -0.00998 0.01386 0.00000 0.01388 2.63248 R3 2.04990 0.00014 0.00100 0.00000 0.00100 2.05091 R4 2.67103 -0.00172 0.00219 0.00000 0.00216 2.67318 R5 2.05065 -0.00008 0.00009 0.00000 0.00009 2.05074 R6 2.64885 0.00138 -0.00291 0.00000 -0.00294 2.64591 R7 2.05192 0.00000 -0.00040 0.00000 -0.00040 2.05152 R8 2.66302 -0.00222 -0.00043 0.00000 -0.00042 2.66260 R9 2.04987 0.00012 0.00009 0.00000 0.00009 2.04996 R10 2.56018 0.00263 0.00471 0.00000 0.00475 2.56492 R11 2.04976 0.00028 0.00084 0.00000 0.00084 2.05060 R12 4.48817 -0.00285 0.04896 0.00000 0.06289 4.55106 R13 9.22216 -0.00279 -0.19708 0.00000 -0.20332 9.01884 R14 12.17263 -0.00600 -0.89445 0.00000 -0.90313 11.26950 R15 5.04990 0.00889 -0.09080 0.00000 -0.07891 4.97099 R16 5.42250 -0.01113 0.13382 0.00000 0.13950 5.56200 A1 2.13514 -0.00026 0.00963 0.00000 0.00965 2.14478 A2 2.10751 0.00029 -0.00185 0.00000 -0.00186 2.10565 A3 2.04054 -0.00003 -0.00778 0.00000 -0.00779 2.03275 A4 2.07658 0.00017 0.00228 0.00000 0.00224 2.07882 A5 2.09829 -0.00083 -0.00103 0.00000 -0.00101 2.09728 A6 2.10831 0.00066 -0.00125 0.00000 -0.00123 2.10709 A7 2.07388 -0.00035 -0.00546 0.00000 -0.00552 2.06836 A8 2.10080 0.00046 0.00150 0.00000 0.00153 2.10233 A9 2.10851 -0.00011 0.00395 0.00000 0.00398 2.11249 A10 2.08185 -0.00123 0.00264 0.00000 0.00263 2.08448 A11 2.11845 0.00070 0.00182 0.00000 0.00182 2.12027 A12 2.08288 0.00053 -0.00446 0.00000 -0.00445 2.07843 A13 2.13503 0.00034 0.01008 0.00000 0.01013 2.14516 A14 2.11641 -0.00129 -0.00206 0.00000 -0.00209 2.11432 A15 2.03174 0.00096 -0.00802 0.00000 -0.00804 2.02370 A16 2.06389 0.00133 -0.01917 0.00000 -0.01912 2.04477 A17 1.85182 0.00648 -0.03953 0.00000 -0.04259 1.80923 A18 1.57770 0.00237 -0.11608 0.00000 -0.11030 1.46740 A19 2.01046 0.00147 -0.03024 0.00000 -0.03304 1.97742 A20 2.36747 -0.00781 0.05870 0.00000 0.06171 2.42918 A21 2.64160 -0.00370 0.13525 0.00000 0.12942 2.77102 A22 2.20883 -0.00280 0.04940 0.00000 0.05216 2.26100 A23 0.15864 -0.00502 0.00930 0.00000 0.00955 0.16819 A24 4.61146 0.00191 0.30217 0.00000 0.26554 4.87701 A25 3.14186 0.00000 0.00006 0.00000 0.00004 3.14190 D1 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 -0.00001 3.14158 D4 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 D6 -3.14154 0.00000 0.00001 0.00000 0.00001 -3.14153 D7 -3.14151 0.00000 0.00001 0.00000 0.00000 -3.14150 D8 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D9 -3.14159 0.00000 0.00001 0.00000 0.00001 -3.14158 D10 0.00006 0.00000 0.00001 0.00000 0.00001 0.00007 D11 0.00009 0.00000 0.00001 0.00000 0.00001 0.00009 D12 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14152 0.00000 -0.00001 0.00000 -0.00001 3.14151 D27 3.14143 0.00000 -0.00005 0.00000 -0.00005 3.14138 D28 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00007 0.00000 -0.00001 0.00000 -0.00001 -0.00008 D31 -0.00016 0.00000 -0.00005 0.00000 -0.00005 -0.00021 D32 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 Item Value Threshold Converged? Maximum Force 0.011129 0.000450 NO RMS Force 0.002762 0.000300 NO Maximum Displacement 0.797592 0.001800 NO RMS Displacement 0.135882 0.001200 NO Predicted change in Energy=-1.641345D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 14:01:13 2008, MaxMem= 62914560 cpu: 2.2 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269284 -0.000037 -0.136488 2 6 0 0.047967 0.000007 1.236048 3 6 0 1.158601 0.000025 2.112148 4 6 0 2.445302 0.000000 1.560024 5 6 0 2.597661 -0.000038 0.159297 6 7 0 1.544580 -0.000054 -0.697021 7 1 0 1.011029 0.000054 3.187689 8 1 0 -0.564468 -0.000065 -0.831266 9 1 0 -0.965122 0.000022 1.625047 10 1 0 3.330719 0.000009 2.186773 11 1 0 3.581653 -0.000052 -0.298166 12 47 0 1.123668 0.000017 -3.068269 13 47 0 -0.816504 0.000227 -4.844629 14 47 0 1.499923 -0.000119 -6.660415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390264 0.000000 3 C 2.418108 1.414588 0.000000 4 C 2.759204 2.419128 1.400158 0.000000 5 C 2.347089 2.767730 2.425803 1.408989 0.000000 6 N 1.393046 2.444710 2.835562 2.430134 1.357299 7 H 3.405927 2.176326 1.085618 2.169431 3.418853 8 H 1.085292 2.156122 3.410667 3.844084 3.313649 9 H 2.150992 1.085205 2.178868 3.411044 3.852512 10 H 3.843166 3.417651 2.173400 1.084794 2.155930 11 H 3.316313 3.852370 3.417718 2.178110 1.085133 12 Ag 3.053738 4.436697 5.180535 4.813295 3.548216 13 Ag 4.831721 6.141819 7.231720 7.187416 6.057705 14 Ag 6.638983 8.028842 8.779201 8.274622 6.907496 6 7 8 9 10 6 N 0.000000 7 H 3.921180 0.000000 8 H 2.113316 4.316734 0.000000 9 H 3.419153 2.519330 2.488775 0.000000 10 H 3.392132 2.526419 4.927580 4.332411 0.000000 11 H 2.075754 4.331200 4.180253 4.936792 2.497577 12 Ag 2.408316 6.256972 2.802496 5.137146 5.699697 13 Ag 4.772564 8.237597 4.021269 6.471383 8.163337 14 Ag 5.963561 9.860232 6.183906 8.644382 9.034631 11 12 13 14 11 H 0.000000 12 Ag 3.703399 0.000000 13 Ag 6.325671 2.630536 0.000000 14 Ag 6.694163 3.611798 2.943283 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag3N(1+) Framework group C1[X(C5H5Ag3N)] Deg. of freedom 36 Full point group C1 Rotational constants (GHZ): 1.1566331 0.1836612 0.1584940 Leave Link 202 at Fri May 23 14:01:17 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 638.9345701956 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 14:01:18 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 2013 LenP2D= 9429. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 898 NPtTot= 145928 NUsed= 149998 NTot= 150014 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 14:01:23 2008, MaxMem= 62914560 cpu: 5.0 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 14:01:24 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+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. Harris En= 4585.80986577463 Leave Link 401 at Fri May 23 14:01:43 2008, MaxMem= 62914560 cpu: 18.2 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 149998 LGW= 149997. Keep R1 integrals in memory in canonical form, NReq= 44955240. 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. Iteration 1 EE= -685.413590196518 Grad=6.261D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.854135901965D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-6.854157390896D+02 DE=-2.15D-03 ILin= 3 X=4.243D-01 Y=-6.854164103935D+02 DE=-2.82D-03 ILin= 4 X=6.000D-01 Y=-6.854171408843D+02 DE=-3.55D-03 ILin= 5 X=8.485D-01 Y=-6.854177360638D+02 DE=-4.15D-03 ILin= 6 X=1.200D+00 Y=-6.854177016283D+02 DE=-4.11D-03 An expanding polynomial of degree 6 produced 1.0125 Iteration 2 EE= -685.417847759553 Delta-E= -0.004257563035 Grad=1.649D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.854178477596D+02 DE= 0.00D+00 ILin= 2 X=1.012D+00 Y=-6.854174448662D+02 DE= 4.03D-04 ILin= 3 X=7.159D-01 Y=-6.854178351922D+02 DE= 1.26D-05 ILin= 4 X=5.062D-01 Y=-6.854179751794D+02 DE=-1.27D-04 A contracting polynomial of degree 4 produced 0.3510 Iteration 3 EE= -685.418006124194 Delta-E= -0.000158364641 Grad=4.188D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=1.08D-04 Max=3.43D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.01D-04 Max=2.90D-03 LinEq1: Iter= 2 NonCon= 1 RMS=7.24D-05 Max=2.99D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.70D-05 Max=2.38D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.25D-05 Max=5.49D-04 LinEq1: Iter= 5 NonCon= 1 RMS=6.35D-06 Max=1.92D-04 LinEq1: Iter= 6 NonCon= 1 RMS=2.75D-06 Max=6.58D-05 LinEq1: Iter= 7 NonCon= 1 RMS=1.68D-06 Max=4.13D-05 LinEq1: Iter= 8 NonCon= 1 RMS=7.42D-07 Max=1.16D-05 LinEq1: Iter= 9 NonCon= 1 RMS=4.86D-07 Max=1.09D-05 LinEq1: Iter= 10 NonCon= 1 RMS=2.65D-07 Max=3.70D-06 LinEq1: Iter= 11 NonCon= 1 RMS=8.35D-08 Max=1.03D-06 LinEq1: Iter= 12 NonCon= 1 RMS=4.02D-08 Max=9.43D-07 LinEq1: Iter= 13 NonCon= 1 RMS=2.01D-08 Max=3.87D-07 LinEq1: Iter= 14 NonCon= 1 RMS=1.09D-08 Max=1.90D-07 LinEq1: Iter= 15 NonCon= 0 RMS=4.16D-09 Max=7.24D-08 Linear equations converged to 8.910D-09 8.910D-08 after 15 iterations. Angle between quadratic step and gradient= 41.55 degrees. ILin= 1 X=0.000D+00 Y=-6.854180061242D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854180288542D+02 DE=-2.27D-05 ILin= 3 X=1.414D+00 Y=-6.854180249548D+02 DE=-1.88D-05 An expanding polynomial of degree 3 produced 1.0000 Iteration 4 EE= -685.418028854195 Delta-E= -0.000022730001 Grad=1.053D-05 QCNR: CnvC1=1.05D-10 CnvC2=1.05D-09 LinEq1: Iter= 0 NonCon= 1 RMS=2.19D-07 Max=4.52D-06 LinEq1: Iter= 1 NonCon= 1 RMS=1.91D-07 Max=8.27D-06 LinEq1: Iter= 2 NonCon= 1 RMS=9.27D-08 Max=1.79D-06 LinEq1: Iter= 3 NonCon= 1 RMS=5.84D-08 Max=1.71D-06 LinEq1: Iter= 4 NonCon= 1 RMS=3.76D-08 Max=7.85D-07 LinEq1: Iter= 5 NonCon= 1 RMS=1.91D-08 Max=5.32D-07 LinEq1: Iter= 6 NonCon= 1 RMS=1.23D-08 Max=3.77D-07 LinEq1: Iter= 7 NonCon= 1 RMS=5.83D-09 Max=1.40D-07 LinEq1: Iter= 8 NonCon= 1 RMS=2.18D-09 Max=4.62D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.21D-09 Max=2.49D-08 LinEq1: Iter= 10 NonCon= 1 RMS=6.39D-10 Max=1.02D-08 LinEq1: Iter= 11 NonCon= 1 RMS=1.85D-10 Max=2.77D-09 LinEq1: Iter= 12 NonCon= 1 RMS=1.21D-10 Max=2.12D-09 LinEq1: Iter= 13 NonCon= 0 RMS=4.99D-11 Max=6.18D-10 Linear equations converged to 1.053D-10 1.053D-09 after 13 iterations. Angle between quadratic step and gradient= 55.21 degrees. ILin= 1 X=0.000D+00 Y=-6.854180288542D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854180288543D+02 DE=-9.37D-11 Iteration 5 EE= -685.418028854289 Delta-E= -0.000000000094 Grad=1.188D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.418028854 a.u. after 5 cycles Convg = 0.1188D-06 43 Fock formations. S**2 = 0.0000 -V/T = 2.6766 Leave Link 508 at Fri May 23 14:08:52 2008, MaxMem= 62914560 cpu: 427.2 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2013 LenP2D= 9429. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 14:09:00 2008, MaxMem= 62914560 cpu: 7.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 14:09:01 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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. Leave Link 703 at Fri May 23 14:09:45 2008, MaxMem= 62914560 cpu: 43.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.75612844D+00 2.61220469D-05-5.88583458D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013126681 -0.000000366 -0.010197597 2 6 0.001460407 -0.000000262 0.008224600 3 6 -0.004059875 -0.000000319 -0.001997199 4 6 0.003584866 -0.000000105 -0.001649212 5 6 0.004306040 0.000000423 -0.006630896 6 7 -0.026003188 0.000000916 0.001311564 7 1 0.000339526 0.000000218 0.000121380 8 1 -0.000225269 0.000000293 0.000104500 9 1 -0.000223689 -0.000000061 -0.000693837 10 1 0.000043671 -0.000000017 0.000151201 11 1 0.000820249 -0.000000019 0.001278016 12 47 0.014805817 -0.000001974 0.008628978 13 47 0.002719359 -0.000000503 -0.015377318 14 47 -0.010694595 0.000001776 0.016725821 ------------------------------------------------------------------- Cartesian Forces: Max 0.026003188 RMS 0.006998685 Leave Link 716 at Fri May 23 14:09:45 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013897663 RMS 0.003502571 Search for a local minimum. Step number 24 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 Eigenvalues --- -0.00144 0.01756 0.01983 0.01990 0.01996 Eigenvalues --- 0.01997 0.02082 0.02146 0.02166 0.02204 Eigenvalues --- 0.02244 0.02244 0.05835 0.06707 0.15751 Eigenvalues --- 0.15995 0.16000 0.16006 0.16082 0.19169 Eigenvalues --- 0.20526 0.22022 0.22086 0.25878 0.35188 Eigenvalues --- 0.35241 0.35251 0.35306 0.35309 0.40813 Eigenvalues --- 0.41080 0.44066 0.44325 0.48269 0.53313 Eigenvalues --- 1.455411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.44641206D-03. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.08382618 RMS(Int)= 0.07188100 Iteration 2 RMS(Cart)= 0.02832573 RMS(Int)= 0.04513058 Iteration 3 RMS(Cart)= 0.02569790 RMS(Int)= 0.01996442 Iteration 4 RMS(Cart)= 0.02006838 RMS(Int)= 0.00187440 Iteration 5 RMS(Cart)= 0.00023268 RMS(Int)= 0.00185199 Iteration 6 RMS(Cart)= 0.00000018 RMS(Int)= 0.00185199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62722 0.00585 0.00000 0.01791 0.01791 2.64513 R2 2.63248 -0.01319 0.00000 -0.02942 -0.02934 2.60313 R3 2.05091 0.00011 0.00000 -0.00081 -0.00081 2.05009 R4 2.67318 -0.00228 0.00000 -0.00336 -0.00345 2.66974 R5 2.05074 -0.00004 0.00000 0.00035 0.00035 2.05109 R6 2.64591 0.00188 0.00000 0.00523 0.00515 2.65107 R7 2.05152 0.00007 0.00000 0.00108 0.00108 2.05260 R8 2.66260 -0.00186 0.00000 0.00539 0.00539 2.66800 R9 2.04996 0.00012 0.00000 -0.00013 -0.00013 2.04983 R10 2.56492 0.00068 0.00000 -0.02602 -0.02593 2.53899 R11 2.05060 0.00021 0.00000 -0.00105 -0.00105 2.04956 R12 4.55106 -0.00144 0.00000 0.15282 0.15811 4.70917 R13 9.01884 -0.00235 0.00000 -0.13859 -0.14253 8.87631 R14 11.26950 -0.00774 0.00000 -0.81511 -0.81700 10.45249 R15 4.97099 0.01260 0.00000 -0.04181 -0.03640 4.93459 R16 5.56200 -0.01390 0.00000 0.08050 0.08106 5.64306 A1 2.14478 -0.00103 0.00000 -0.01998 -0.01989 2.12489 A2 2.10565 0.00029 0.00000 -0.00099 -0.00103 2.10462 A3 2.03275 0.00075 0.00000 0.02097 0.02092 2.05367 A4 2.07882 -0.00035 0.00000 -0.00872 -0.00880 2.07001 A5 2.09728 -0.00057 0.00000 0.00517 0.00521 2.10249 A6 2.10709 0.00092 0.00000 0.00355 0.00359 2.11068 A7 2.06836 -0.00002 0.00000 0.01287 0.01271 2.08107 A8 2.10233 0.00037 0.00000 -0.00447 -0.00439 2.09794 A9 2.11249 -0.00035 0.00000 -0.00840 -0.00832 2.10417 A10 2.08448 -0.00167 0.00000 -0.00733 -0.00740 2.07708 A11 2.12027 0.00074 0.00000 -0.00117 -0.00114 2.11913 A12 2.07843 0.00094 0.00000 0.00851 0.00854 2.08697 A13 2.14516 -0.00045 0.00000 -0.01920 -0.01909 2.12607 A14 2.11432 -0.00131 0.00000 -0.00283 -0.00288 2.11144 A15 2.02370 0.00177 0.00000 0.02202 0.02197 2.04567 A16 2.04477 0.00353 0.00000 0.04236 0.04247 2.08724 A17 1.80923 0.00646 0.00000 -0.04105 -0.04467 1.76456 A18 1.46740 0.00151 0.00000 -0.11743 -0.11452 1.35288 A19 1.97742 0.00045 0.00000 -0.05486 -0.05432 1.92311 A20 2.42918 -0.00999 0.00000 -0.00131 0.00220 2.43138 A21 2.77102 -0.00505 0.00000 0.07507 0.07205 2.84307 A22 2.26100 -0.00398 0.00000 0.01250 0.01185 2.27284 A23 0.16819 -0.00602 0.00000 -0.01380 -0.00965 0.15854 A24 4.87701 0.00293 0.00000 0.25158 0.24097 5.11798 A25 3.14190 0.00000 0.00000 0.00005 0.00007 3.14197 D1 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D6 -3.14153 0.00000 0.00000 -0.00004 -0.00004 -3.14157 D7 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D8 -3.14157 0.00000 0.00000 0.00002 0.00002 -3.14155 D9 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D10 0.00007 0.00000 0.00000 -0.00004 -0.00004 0.00003 D11 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D12 0.00003 0.00000 0.00000 0.00002 0.00002 0.00005 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D17 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D20 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14151 0.00000 0.00000 0.00005 0.00005 3.14156 D27 3.14138 0.00000 0.00000 -0.00007 -0.00006 3.14131 D28 3.14157 0.00000 0.00000 -0.00002 -0.00003 3.14155 D29 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 -0.00008 0.00000 0.00000 0.00005 0.00005 -0.00003 D31 -0.00021 0.00000 0.00000 -0.00007 -0.00006 -0.00028 D32 -0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00004 Item Value Threshold Converged? Maximum Force 0.013898 0.000450 NO RMS Force 0.003503 0.000300 NO Maximum Displacement 0.788448 0.001800 NO RMS Displacement 0.125391 0.001200 NO Predicted change in Energy=-4.917372D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 14:09:49 2008, MaxMem= 62914560 cpu: 3.0 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.307354 -0.000036 -0.219595 2 6 0 0.045505 0.000015 1.155436 3 6 0 1.137432 0.000033 2.051873 4 6 0 2.443788 0.000002 1.540487 5 6 0 2.631238 -0.000045 0.141143 6 7 0 1.593677 -0.000063 -0.712477 7 1 0 0.964114 0.000074 3.124144 8 1 0 -0.506816 -0.000061 -0.936567 9 1 0 -0.976470 0.000038 1.520998 10 1 0 3.307754 0.000015 2.196375 11 1 0 3.627015 -0.000063 -0.288673 12 47 0 1.166803 -0.000084 -3.167629 13 47 0 -0.995524 0.000221 -4.631557 14 47 0 1.518422 -0.000051 -6.243186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399741 0.000000 3 C 2.418386 1.412764 0.000000 4 C 2.768075 2.428997 1.402884 0.000000 5 C 2.351716 2.777554 2.425355 1.411844 0.000000 6 N 1.377519 2.426095 2.801747 2.408015 1.343577 7 H 3.407627 2.172476 1.086188 2.167349 3.417250 8 H 1.084861 2.163686 3.410913 3.852514 3.317958 9 H 2.162837 1.085388 2.179543 3.420313 3.862584 10 H 3.852182 3.424299 2.175127 1.084723 2.163713 11 H 3.320379 3.861692 3.417042 2.178498 1.084580 12 Ag 3.070759 4.466117 5.219585 4.878222 3.618362 13 Ag 4.600315 5.879883 7.015535 7.065620 5.994336 14 Ag 6.144131 7.543812 8.303804 7.838487 6.480588 6 7 8 9 10 6 N 0.000000 7 H 3.887931 0.000000 8 H 2.112413 4.318913 0.000000 9 H 3.405005 2.517130 2.502039 0.000000 10 H 3.376311 2.520596 4.936220 4.337131 0.000000 11 H 2.077035 4.328783 4.184295 4.946411 2.505472 12 Ag 2.491986 6.295037 2.789021 5.155273 5.775483 13 Ag 4.697142 7.999442 3.727168 6.152584 8.070864 14 Ag 5.531222 9.383716 5.679947 8.155185 8.627161 11 12 13 14 11 H 0.000000 12 Ag 3.786955 0.000000 13 Ag 6.342594 2.611272 0.000000 14 Ag 6.316834 3.095592 2.986181 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag3N(1+) Framework group C1[X(C5H5Ag3N)] Deg. of freedom 36 Full point group C1 Rotational constants (GHZ): 1.0053394 0.2089223 0.1729758 Leave Link 202 at Fri May 23 14:09:51 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 651.9228138546 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 14:09:52 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 2023 LenP2D= 9511. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 898 NPtTot= 145782 NUsed= 149852 NTot= 149868 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 14:10:08 2008, MaxMem= 62914560 cpu: 5.6 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 14:10:08 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+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. Harris En= 4570.30758222589 Leave Link 401 at Fri May 23 14:10:28 2008, MaxMem= 62914560 cpu: 18.6 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 149852 LGW= 149851. Keep R1 integrals in memory in canonical form, NReq= 44955094. 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. Iteration 1 EE= -685.418813331394 Grad=6.286D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.854188133314D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-6.854210572816D+02 DE=-2.24D-03 ILin= 3 X=4.243D-01 Y=-6.854217522624D+02 DE=-2.94D-03 ILin= 4 X=6.000D-01 Y=-6.854225007621D+02 DE=-3.69D-03 ILin= 5 X=8.485D-01 Y=-6.854230909146D+02 DE=-4.28D-03 ILin= 6 X=1.200D+00 Y=-6.854229898091D+02 DE=-4.18D-03 An expanding polynomial of degree 6 produced 0.9918 Iteration 2 EE= -685.423181971918 Delta-E= -0.004368640524 Grad=1.273D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.854231819719D+02 DE= 0.00D+00 ILin= 2 X=9.918D-01 Y=-6.854231728413D+02 DE= 9.13D-06 ILin= 3 X=7.013D-01 Y=-6.854233207642D+02 DE=-1.39D-04 A contracting polynomial of degree 3 produced 0.4894 Iteration 3 EE= -685.423352817935 Delta-E= -0.000170846017 Grad=4.898D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=9.58D-05 Max=3.06D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.30D-05 Max=2.62D-03 LinEq1: Iter= 2 NonCon= 1 RMS=4.76D-05 Max=1.14D-03 LinEq1: Iter= 3 NonCon= 1 RMS=4.37D-05 Max=1.66D-03 LinEq1: Iter= 4 NonCon= 1 RMS=1.40D-05 Max=2.74D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.10D-05 Max=3.04D-04 LinEq1: Iter= 6 NonCon= 1 RMS=4.89D-06 Max=9.10D-05 LinEq1: Iter= 7 NonCon= 1 RMS=2.46D-06 Max=4.96D-05 LinEq1: Iter= 8 NonCon= 1 RMS=9.11D-07 Max=1.42D-05 LinEq1: Iter= 9 NonCon= 1 RMS=4.45D-07 Max=5.16D-06 LinEq1: Iter= 10 NonCon= 1 RMS=2.32D-07 Max=3.86D-06 LinEq1: Iter= 11 NonCon= 1 RMS=9.14D-08 Max=2.34D-06 LinEq1: Iter= 12 NonCon= 1 RMS=4.80D-08 Max=8.34D-07 LinEq1: Iter= 13 NonCon= 1 RMS=2.31D-08 Max=5.61D-07 LinEq1: Iter= 14 NonCon= 1 RMS=9.43D-09 Max=2.51D-07 LinEq1: Iter= 15 NonCon= 0 RMS=4.58D-09 Max=8.28D-08 Linear equations converged to 8.910D-09 8.910D-08 after 15 iterations. Angle between quadratic step and gradient= 49.84 degrees. ILin= 1 X=0.000D+00 Y=-6.854233528179D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854233757899D+02 DE=-2.30D-05 ILin= 3 X=1.414D+00 Y=-6.854233718393D+02 DE=-1.90D-05 An expanding polynomial of degree 3 produced 0.9997 Iteration 4 EE= -685.423375789897 Delta-E= -0.000022971961 Grad=1.194D-05 QCNR: CnvC1=1.19D-10 CnvC2=1.19D-09 LinEq1: Iter= 0 NonCon= 1 RMS=2.34D-07 Max=4.68D-06 LinEq1: Iter= 1 NonCon= 1 RMS=1.79D-07 Max=4.30D-06 LinEq1: Iter= 2 NonCon= 1 RMS=6.18D-08 Max=1.24D-06 LinEq1: Iter= 3 NonCon= 1 RMS=4.40D-08 Max=9.48D-07 LinEq1: Iter= 4 NonCon= 1 RMS=3.19D-08 Max=4.44D-07 LinEq1: Iter= 5 NonCon= 1 RMS=1.50D-08 Max=3.60D-07 LinEq1: Iter= 6 NonCon= 1 RMS=9.53D-09 Max=2.44D-07 LinEq1: Iter= 7 NonCon= 1 RMS=4.43D-09 Max=8.90D-08 LinEq1: Iter= 8 NonCon= 1 RMS=2.18D-09 Max=4.15D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.31D-09 Max=3.76D-08 LinEq1: Iter= 10 NonCon= 1 RMS=5.06D-10 Max=7.49D-09 LinEq1: Iter= 11 NonCon= 1 RMS=2.00D-10 Max=2.72D-09 LinEq1: Iter= 12 NonCon= 1 RMS=8.97D-11 Max=1.51D-09 LinEq1: Iter= 13 NonCon= 0 RMS=4.41D-11 Max=7.14D-10 Linear equations converged to 1.194D-10 1.194D-09 after 13 iterations. Angle between quadratic step and gradient= 56.31 degrees. ILin= 1 X=0.000D+00 Y=-6.854233757899D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854233757900D+02 DE=-1.17D-10 Iteration 5 EE= -685.423375790014 Delta-E= -0.000000000117 Grad=1.486D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.423375790 a.u. after 5 cycles Convg = 0.1486D-06 42 Fock formations. S**2 = 0.0000 -V/T = 2.6766 Leave Link 508 at Fri May 23 14:17:36 2008, MaxMem= 62914560 cpu: 426.0 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2023 LenP2D= 9511. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 14:17:44 2008, MaxMem= 62914560 cpu: 7.7 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 14:17:45 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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. Leave Link 703 at Fri May 23 14:18:30 2008, MaxMem= 62914560 cpu: 45.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.48312152D+00 6.70553199D-05-5.80131321D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008628808 -0.000000279 0.006708114 2 6 0.001695705 -0.000000208 0.000783490 3 6 -0.002207178 0.000000424 0.000737173 4 6 0.001940686 -0.000000137 -0.002783690 5 6 0.007025550 0.000000491 0.007395531 6 7 -0.024891715 -0.000000429 -0.022818438 7 1 0.000232259 -0.000000184 -0.000066973 8 1 0.000220982 0.000000218 -0.000785968 9 1 -0.000016616 -0.000000062 -0.000550495 10 1 0.000071200 0.000000022 0.000119728 11 1 0.000354565 -0.000000193 -0.000155819 12 47 0.018431490 -0.000000681 0.009811815 13 47 0.000121342 0.000000176 -0.015030375 14 47 -0.011607080 0.000000843 0.016635908 ------------------------------------------------------------------- Cartesian Forces: Max 0.024891715 RMS 0.007651329 Leave Link 716 at Fri May 23 14:18:31 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015752934 RMS 0.003556023 Search for a local minimum. Step number 25 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 Trust test= 1.09D+00 RLast= 8.99D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.19235 0.00105 0.01983 0.01990 0.01996 Eigenvalues --- 0.01997 0.02082 0.02148 0.02167 0.02208 Eigenvalues --- 0.02244 0.02244 0.02371 0.05206 0.07899 Eigenvalues --- 0.15981 0.16000 0.16021 0.16033 0.16383 Eigenvalues --- 0.20943 0.22003 0.22031 0.26662 0.35178 Eigenvalues --- 0.35237 0.35251 0.35305 0.35310 0.37028 Eigenvalues --- 0.40960 0.42229 0.44293 0.46322 0.52512 Eigenvalues --- 1.306241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.92959848D-01. Quartic linear search produced a step of 0.69381. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.056 Iteration 1 RMS(Cart)= 0.10630435 RMS(Int)= 0.06365131 Iteration 2 RMS(Cart)= 0.06352841 RMS(Int)= 0.02071895 Iteration 3 RMS(Cart)= 0.02020234 RMS(Int)= 0.00403199 Iteration 4 RMS(Cart)= 0.00021766 RMS(Int)= 0.00402296 Iteration 5 RMS(Cart)= 0.00000036 RMS(Int)= 0.00402296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64513 0.00058 0.01242 0.18214 0.19177 2.83690 R2 2.60313 -0.00623 -0.02036 -0.39628 -0.41357 2.18957 R3 2.05009 0.00035 -0.00057 -0.00443 -0.00500 2.04509 R4 2.66974 -0.00078 -0.00239 -0.06909 -0.07692 2.59282 R5 2.05109 -0.00017 0.00024 -0.00161 -0.00137 2.04971 R6 2.65107 0.00067 0.00357 0.06807 0.06912 2.72019 R7 2.05260 -0.00010 0.00075 0.00674 0.00749 2.06009 R8 2.66800 -0.00258 0.00374 -0.01971 -0.01264 2.65536 R9 2.04983 0.00013 -0.00009 0.00167 0.00158 2.05141 R10 2.53899 0.00985 -0.01799 -0.04075 -0.05338 2.48562 R11 2.04956 0.00039 -0.00073 -0.00262 -0.00335 2.04621 R12 4.70917 -0.00230 0.10970 -0.04959 0.06736 4.77653 R13 8.87631 -0.00217 -0.09889 -0.15141 -0.25658 8.61973 R14 10.45249 -0.00858 -0.56685 -0.00395 -0.57310 9.87939 R15 4.93459 0.01575 -0.02526 0.12381 0.10734 5.04193 R16 5.64306 -0.01414 0.05624 -0.46302 -0.40715 5.23591 A1 2.12489 0.00157 -0.01380 -0.10324 -0.11632 2.00857 A2 2.10462 -0.00003 -0.00072 0.01697 0.01589 2.12051 A3 2.05367 -0.00153 0.01452 0.08627 0.10043 2.15411 A4 2.07001 0.00152 -0.00611 -0.03056 -0.04483 2.02518 A5 2.10249 -0.00129 0.00362 -0.00875 -0.00105 2.10144 A6 2.11068 -0.00023 0.00249 0.03931 0.04589 2.15656 A7 2.08107 -0.00077 0.00882 0.04957 0.05100 2.13207 A8 2.09794 0.00062 -0.00305 -0.00352 -0.00288 2.09507 A9 2.10417 0.00015 -0.00577 -0.04604 -0.04812 2.05605 A10 2.07708 -0.00062 -0.00513 -0.06687 -0.07060 2.00648 A11 2.11913 0.00026 -0.00079 0.00539 0.00390 2.12303 A12 2.08697 0.00035 0.00592 0.06148 0.06671 2.15368 A13 2.12607 0.00127 -0.01324 -0.08991 -0.09409 2.03198 A14 2.11144 -0.00062 -0.00200 -0.03112 -0.03765 2.07379 A15 2.04567 -0.00064 0.01524 0.12103 0.13175 2.17742 A16 2.08724 -0.00296 0.02947 0.24100 0.27486 2.36209 A17 1.76456 0.00970 -0.03099 0.16953 0.12811 1.89268 A18 1.35288 0.00493 -0.07946 0.10188 0.02554 1.37841 A19 1.92311 0.00386 -0.03769 0.05018 0.01324 1.93634 A20 2.43138 -0.00674 0.00153 -0.41054 -0.40297 2.02842 A21 2.84307 -0.00197 0.04999 -0.34289 -0.30039 2.54268 A22 2.27284 -0.00089 0.00822 -0.29119 -0.28809 1.98475 A23 0.15854 -0.00585 -0.00669 -0.11935 -0.11487 0.04367 A24 5.11798 0.00284 0.16719 -0.02751 0.12475 5.24273 A25 3.14197 0.00000 0.00005 0.00029 0.00031 3.14228 D1 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D2 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D3 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14157 D4 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D5 0.00000 0.00000 -0.00001 -0.00004 -0.00005 -0.00005 D6 -3.14157 0.00000 -0.00003 -0.00003 -0.00005 3.14157 D7 -3.14150 0.00000 0.00000 0.00005 0.00005 -3.14145 D8 -3.14155 0.00000 0.00001 0.00003 0.00004 -3.14151 D9 -3.14158 0.00000 0.00000 -0.00005 -0.00006 3.14154 D10 0.00003 0.00000 -0.00003 -0.00004 -0.00006 -0.00003 D11 0.00009 0.00000 0.00000 0.00004 0.00004 0.00013 D12 0.00005 0.00000 0.00001 0.00002 0.00003 0.00007 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 -0.00001 -0.00001 -0.00001 3.14158 D15 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 D16 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D17 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D18 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00001 -3.14158 D20 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D21 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 D22 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D23 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D24 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D25 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 D26 3.14156 0.00000 0.00003 0.00003 0.00005 -3.14157 D27 3.14131 0.00000 -0.00005 0.00005 0.00000 3.14131 D28 3.14155 0.00000 -0.00002 -0.00004 -0.00004 3.14151 D29 -3.14159 0.00000 0.00000 0.00002 0.00003 -3.14156 D30 -0.00003 0.00000 0.00003 0.00001 0.00004 0.00001 D31 -0.00028 0.00000 -0.00004 0.00003 -0.00001 -0.00029 D32 -0.00004 0.00000 -0.00002 -0.00005 -0.00006 -0.00010 Item Value Threshold Converged? Maximum Force 0.015753 0.000450 NO RMS Force 0.003556 0.000300 NO Maximum Displacement 0.803592 0.001800 NO RMS Displacement 0.169204 0.001200 NO Predicted change in Energy=-1.089177D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 14:18:34 2008, MaxMem= 62914560 cpu: 2.9 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.225683 -0.000076 -0.255901 2 6 0 0.022512 -0.000002 1.231511 3 6 0 1.162506 0.000047 1.995028 4 6 0 2.477224 0.000034 1.408882 5 6 0 2.500124 -0.000044 0.003914 6 7 0 1.331908 -0.000104 -0.600542 7 1 0 1.090752 0.000116 3.082815 8 1 0 -0.612085 -0.000097 -0.940985 9 1 0 -0.978672 0.000024 1.648788 10 1 0 3.373676 0.000078 2.021098 11 1 0 3.457203 -0.000061 -0.502519 12 47 0 1.382111 -0.000285 -3.127676 13 47 0 -0.832476 0.000342 -4.615699 14 47 0 1.663827 0.000022 -5.817944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501224 0.000000 3 C 2.438098 1.372059 0.000000 4 C 2.800168 2.461112 1.439462 0.000000 5 C 2.289233 2.765060 2.398700 1.405155 0.000000 6 N 1.158668 2.251873 2.601092 2.312905 1.315331 7 H 3.448967 2.137397 1.090151 2.173559 3.386143 8 H 1.082217 2.263283 3.430648 3.881456 3.252489 9 H 2.253511 1.084661 2.168992 3.464213 3.848069 10 H 3.885176 3.442927 2.211324 1.085558 2.198209 11 H 3.240917 3.847592 3.391663 2.147979 1.082808 12 Ag 3.095871 4.566291 5.127409 4.666865 3.325178 13 Ag 4.486372 5.909388 6.905191 6.873841 5.696231 14 Ag 5.744961 7.238005 7.829039 7.272456 5.881617 6 7 8 9 10 6 N 0.000000 7 H 3.691243 0.000000 8 H 1.973578 4.369282 0.000000 9 H 3.224634 2.517727 2.615590 0.000000 10 H 3.322922 2.517735 4.965906 4.368243 0.000000 11 H 2.127554 4.295895 4.092842 4.930021 2.524999 12 Ag 2.527633 6.217322 2.959466 5.328030 5.520526 13 Ag 4.561364 7.935107 3.681317 6.266192 7.857403 14 Ag 5.227949 8.919189 5.381868 7.920536 8.023351 11 12 13 14 11 H 0.000000 12 Ag 3.346260 0.000000 13 Ag 5.943029 2.668072 0.000000 14 Ag 5.609807 2.704978 2.770726 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag3N(1+) Framework group C1[X(C5H5Ag3N)] Deg. of freedom 36 Full point group C1 Rotational constants (GHZ): 1.0355738 0.2332344 0.1903609 Leave Link 202 at Fri May 23 14:18:37 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 676.3169344994 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 14:18:37 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 2030 LenP2D= 9636. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 898 NPtTot= 145782 NUsed= 149852 NTot= 149868 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 14:18:43 2008, MaxMem= 62914560 cpu: 5.4 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 14:18:44 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+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. Harris En= 4546.64324386938 Leave Link 401 at Fri May 23 14:19:03 2008, MaxMem= 62914560 cpu: 18.7 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 149852 LGW= 149851. Keep R1 integrals in memory in canonical form, NReq= 44955094. 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. Iteration 1 EE= -685.303664514165 Grad=2.584D-01 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.853036645142D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-6.853362806670D+02 DE=-3.26D-02 ILin= 3 X=4.243D-01 Y=-6.853458190667D+02 DE=-4.22D-02 ILin= 4 X=6.000D-01 Y=-6.853553590530D+02 DE=-5.17D-02 ILin= 5 X=8.485D-01 Y=-6.853610072614D+02 DE=-5.73D-02 ILin= 6 X=1.200D+00 Y=-6.853535057846D+02 DE=-4.98D-02 An expanding polynomial of degree 6 produced 0.8781 Iteration 2 EE= -685.361071767447 Delta-E= -0.057407253282 Grad=1.103D-01 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.853610717674D+02 DE= 0.00D+00 ILin= 2 X=8.781D-01 Y=-6.853536510144D+02 DE= 7.42D-03 ILin= 3 X=6.209D-01 Y=-6.853637720071D+02 DE=-2.70D-03 A contracting polynomial of degree 3 produced 0.3542 Iteration 3 EE= -685.367292068043 Delta-E= -0.006220300595 Grad=3.005D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.853672920680D+02 DE= 0.00D+00 ILin= 2 X=3.542D-01 Y=-6.853679183087D+02 DE=-6.26D-04 ILin= 3 X=5.009D-01 Y=-6.853680674599D+02 DE=-7.75D-04 ILin= 4 X=7.083D-01 Y=-6.853681681506D+02 DE=-8.76D-04 ILin= 5 X=1.002D+00 Y=-6.853680901045D+02 DE=-7.98D-04 An expanding polynomial of degree 5 produced 0.7664 Iteration 4 EE= -685.368173201495 Delta-E= -0.000881133452 Grad=1.715D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.853681732015D+02 DE= 0.00D+00 ILin= 2 X=7.664D-01 Y=-6.853681692644D+02 DE= 3.94D-06 ILin= 3 X=5.419D-01 Y=-6.853683187646D+02 DE=-1.46D-04 A contracting polynomial of degree 3 produced 0.3811 Iteration 5 EE= -685.368350271507 Delta-E= -0.000177070013 Grad=6.011D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=1.30D-04 Max=4.17D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.24D-04 Max=3.74D-03 LinEq1: Iter= 2 NonCon= 1 RMS=2.32D-05 Max=7.53D-04 LinEq1: Iter= 3 NonCon= 1 RMS=1.03D-05 Max=2.18D-04 LinEq1: Iter= 4 NonCon= 1 RMS=4.40D-06 Max=9.42D-05 LinEq1: Iter= 5 NonCon= 1 RMS=9.25D-07 Max=1.75D-05 LinEq1: Iter= 6 NonCon= 1 RMS=5.40D-07 Max=7.87D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.49D-07 Max=7.17D-06 LinEq1: Iter= 8 NonCon= 1 RMS=1.52D-07 Max=3.30D-06 LinEq1: Iter= 9 NonCon= 1 RMS=7.16D-08 Max=1.56D-06 LinEq1: Iter= 10 NonCon= 1 RMS=3.99D-08 Max=8.17D-07 LinEq1: Iter= 11 NonCon= 1 RMS=1.61D-08 Max=5.74D-07 LinEq1: Iter= 12 NonCon= 1 RMS=7.17D-09 Max=1.66D-07 LinEq1: Iter= 13 NonCon= 0 RMS=3.34D-09 Max=4.57D-08 Linear equations converged to 8.910D-09 8.910D-08 after 13 iterations. Angle between quadratic step and gradient= 43.47 degrees. ILin= 1 X=0.000D+00 Y=-6.853683502715D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.853684036043D+02 DE=-5.33D-05 ILin= 3 X=1.414D+00 Y=-6.853683944649D+02 DE=-4.42D-05 An expanding polynomial of degree 3 produced 1.0002 Iteration 6 EE= -685.368403604286 Delta-E= -0.000053332778 Grad=1.270D-05 QCNR: CnvC1=1.27D-10 CnvC2=1.27D-09 LinEq1: Iter= 0 NonCon= 1 RMS=3.38D-07 Max=9.10D-06 LinEq1: Iter= 1 NonCon= 1 RMS=2.14D-07 Max=5.28D-06 LinEq1: Iter= 2 NonCon= 1 RMS=1.17D-07 Max=2.51D-06 LinEq1: Iter= 3 NonCon= 1 RMS=5.29D-08 Max=9.92D-07 LinEq1: Iter= 4 NonCon= 1 RMS=2.90D-08 Max=1.01D-06 LinEq1: Iter= 5 NonCon= 1 RMS=1.57D-08 Max=3.45D-07 LinEq1: Iter= 6 NonCon= 1 RMS=9.71D-09 Max=2.52D-07 LinEq1: Iter= 7 NonCon= 1 RMS=5.23D-09 Max=1.63D-07 LinEq1: Iter= 8 NonCon= 1 RMS=2.63D-09 Max=5.05D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.18D-09 Max=2.32D-08 LinEq1: Iter= 10 NonCon= 1 RMS=4.51D-10 Max=7.72D-09 LinEq1: Iter= 11 NonCon= 1 RMS=2.50D-10 Max=6.46D-09 LinEq1: Iter= 12 NonCon= 1 RMS=1.04D-10 Max=1.91D-09 LinEq1: Iter= 13 NonCon= 0 RMS=3.89D-11 Max=4.47D-10 Linear equations converged to 1.270D-10 1.270D-09 after 13 iterations. Angle between quadratic step and gradient= 45.50 degrees. ILin= 1 X=0.000D+00 Y=-6.853684036043D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.853684036045D+02 DE=-2.07D-10 Iteration 7 EE= -685.368403604493 Delta-E= -0.000000000207 Grad=1.988D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.368403604 a.u. after 7 cycles Convg = 0.1988D-06 48 Fock formations. S**2 = 0.0000 -V/T = 2.6739 Leave Link 508 at Fri May 23 14:27:13 2008, MaxMem= 62914560 cpu: 487.1 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2030 LenP2D= 9636. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 14:27:21 2008, MaxMem= 62914560 cpu: 7.7 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 14:27:22 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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. Leave Link 703 at Fri May 23 14:28:09 2008, MaxMem= 62914560 cpu: 46.6 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.60335229D+00 1.42244534D-04-5.68822617D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.260161533 0.000008568 0.157321128 2 6 -0.020709577 -0.000000343 -0.044200542 3 6 0.020465792 0.000002663 0.023587388 4 6 -0.014928304 -0.000000906 -0.011209678 5 6 0.039154299 0.000001434 0.063473652 6 7 0.249178944 -0.000011178 -0.192712738 7 1 -0.001248323 -0.000000986 -0.001809188 8 1 -0.007863298 -0.000001051 0.001712371 9 1 0.000526311 -0.000000267 0.002282490 10 1 -0.000584158 0.000000367 -0.001198966 11 1 -0.004549298 -0.000000768 -0.009553546 12 47 0.006519784 0.000001053 0.022157009 13 47 -0.003206377 0.000001050 -0.007210596 14 47 -0.002594261 0.000000365 -0.002638783 ------------------------------------------------------------------- Cartesian Forces: Max 0.260161533 RMS 0.069304161 Leave Link 716 at Fri May 23 14:28:10 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.283330597 RMS 0.035592764 Search for a local minimum. Step number 26 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 25 Trust test=-5.05D-01 RLast= 1.15D+00 DXMaxT set to 5.00D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.82203. Iteration 1 RMS(Cart)= 0.10867110 RMS(Int)= 0.04095637 Iteration 2 RMS(Cart)= 0.03734569 RMS(Int)= 0.00591585 Iteration 3 RMS(Cart)= 0.00611089 RMS(Int)= 0.00046003 Iteration 4 RMS(Cart)= 0.00002244 RMS(Int)= 0.00045917 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83690 -0.03277 -0.15764 0.00000 -0.15723 2.67967 R2 2.18957 0.28333 0.33996 0.00000 0.33961 2.52918 R3 2.04509 0.00500 0.00411 0.00000 0.00411 2.04920 R4 2.59282 0.03165 0.06323 0.00000 0.06401 2.65682 R5 2.04971 0.00040 0.00113 0.00000 0.00113 2.05084 R6 2.72019 0.01558 -0.05682 0.00000 -0.05649 2.66370 R7 2.06009 -0.00172 -0.00616 0.00000 -0.00616 2.05393 R8 2.65536 -0.00052 0.01039 0.00000 0.00993 2.66529 R9 2.05141 -0.00116 -0.00130 0.00000 -0.00130 2.05011 R10 2.48562 0.03066 0.04388 0.00000 0.04310 2.52872 R11 2.04621 0.00044 0.00275 0.00000 0.00275 2.04896 R12 4.77653 -0.01703 -0.05537 0.00000 -0.05615 4.72038 R13 8.61973 0.00136 0.21092 0.00000 0.21166 8.83139 R14 9.87939 0.00332 0.47110 0.00000 0.47123 10.35063 R15 5.04193 0.00797 -0.08823 0.00000 -0.08916 4.95277 R16 5.23591 -0.00312 0.33469 0.00000 0.33476 5.57067 A1 2.00857 -0.01051 0.09562 0.00000 0.09561 2.10417 A2 2.12051 -0.00119 -0.01306 0.00000 -0.01306 2.10746 A3 2.15411 0.01169 -0.08256 0.00000 -0.08255 2.07156 A4 2.02518 0.00783 0.03685 0.00000 0.03801 2.06319 A5 2.10144 -0.00155 0.00087 0.00000 0.00029 2.10173 A6 2.15656 -0.00627 -0.03772 0.00000 -0.03830 2.11826 A7 2.13207 0.02356 -0.04192 0.00000 -0.04086 2.09121 A8 2.09507 -0.01320 0.00236 0.00000 0.00183 2.09690 A9 2.05605 -0.01037 0.03956 0.00000 0.03903 2.09508 A10 2.00648 0.03317 0.05804 0.00000 0.05785 2.06433 A11 2.12303 -0.01591 -0.00320 0.00000 -0.00311 2.11992 A12 2.15368 -0.01725 -0.05483 0.00000 -0.05474 2.09894 A13 2.03198 -0.00785 0.07735 0.00000 0.07604 2.10802 A14 2.07379 0.01474 0.03095 0.00000 0.03160 2.10539 A15 2.17742 -0.00688 -0.10830 0.00000 -0.10765 2.06977 A16 2.36209 -0.04619 -0.22594 0.00000 -0.22665 2.13544 A17 1.89268 0.02479 -0.10531 0.00000 -0.10421 1.78847 A18 1.37841 0.02540 -0.02099 0.00000 -0.02108 1.35733 A19 1.93634 0.02484 -0.01088 0.00000 -0.01083 1.92551 A20 2.02842 0.02140 0.33125 0.00000 0.33085 2.35927 A21 2.54268 0.02080 0.24693 0.00000 0.24773 2.79041 A22 1.98475 0.02135 0.23682 0.00000 0.23748 2.22223 A23 0.04367 0.00005 0.09443 0.00000 0.09337 0.13704 A24 5.24273 -0.00409 -0.10255 0.00000 -0.10147 5.14126 A25 3.14228 0.00000 -0.00025 0.00000 -0.00026 3.14202 D1 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14157 0.00000 -0.00003 0.00000 -0.00003 3.14159 D4 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D5 -0.00005 0.00000 0.00004 0.00000 0.00004 -0.00001 D6 3.14157 0.00000 0.00004 0.00000 0.00004 -3.14158 D7 -3.14145 0.00000 -0.00004 0.00000 -0.00004 -3.14150 D8 -3.14151 0.00000 -0.00003 0.00000 -0.00003 -3.14155 D9 3.14154 0.00000 0.00005 0.00000 0.00005 3.14159 D10 -0.00003 0.00000 0.00005 0.00000 0.00005 0.00002 D11 0.00013 0.00000 -0.00003 0.00000 -0.00003 0.00010 D12 0.00007 0.00000 -0.00002 0.00000 -0.00002 0.00005 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D15 -3.14157 0.00000 -0.00002 0.00000 -0.00002 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 D21 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14159 D23 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00004 0.00000 -0.00003 0.00000 -0.00003 0.00001 D26 -3.14157 0.00000 -0.00004 0.00000 -0.00004 3.14157 D27 3.14131 -0.00001 0.00000 0.00000 0.00000 3.14131 D28 3.14151 0.00000 0.00003 0.00000 0.00003 3.14154 D29 -3.14156 0.00000 -0.00002 0.00000 -0.00002 -3.14158 D30 0.00001 0.00000 -0.00003 0.00000 -0.00003 -0.00002 D31 -0.00029 -0.00001 0.00001 0.00000 0.00001 -0.00028 D32 -0.00010 0.00000 0.00005 0.00000 0.00005 -0.00005 Item Value Threshold Converged? Maximum Force 0.283331 0.000450 NO RMS Force 0.035593 0.000300 NO Maximum Displacement 0.665050 0.001800 NO RMS Displacement 0.140448 0.001200 NO Predicted change in Energy=-1.519028D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 14:28:12 2008, MaxMem= 62914560 cpu: 1.9 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.291952 -0.000043 -0.226741 2 6 0 0.041028 0.000012 1.168904 3 6 0 1.142776 0.000035 2.042283 4 6 0 2.451744 0.000008 1.519316 5 6 0 2.611391 -0.000044 0.117970 6 7 0 1.546656 -0.000071 -0.692560 7 1 0 0.986608 0.000081 3.117898 8 1 0 -0.527183 -0.000067 -0.937319 9 1 0 -0.977298 0.000035 1.544134 10 1 0 3.320894 0.000027 2.168567 11 1 0 3.600908 -0.000061 -0.325297 12 47 0 1.203500 -0.000119 -3.166795 13 47 0 -0.971111 0.000243 -4.629718 14 47 0 1.542427 -0.000041 -6.169873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418023 0.000000 3 C 2.423298 1.405930 0.000000 4 C 2.777304 2.436051 1.409572 0.000000 5 C 2.344914 2.776910 2.420704 1.410411 0.000000 6 N 1.338382 2.394151 2.764504 2.389891 1.338140 7 H 3.416015 2.166264 1.086893 2.168430 3.411670 8 H 1.084390 2.181522 3.415668 3.861225 3.311235 9 H 2.178761 1.085259 2.177812 3.429132 3.861688 10 H 3.861604 3.428826 2.181776 1.084872 2.169871 11 H 3.310423 3.860749 3.412894 2.173287 1.084264 12 Ag 3.078122 4.488834 5.209432 4.849511 3.573771 13 Ag 4.580560 5.886292 6.998865 7.037511 5.947677 14 Ag 6.073261 7.490784 8.221875 7.742771 6.378061 6 7 8 9 10 6 N 0.000000 7 H 3.851395 0.000000 8 H 2.088232 4.328550 0.000000 9 H 3.372409 2.516676 2.521947 0.000000 10 H 3.366595 2.519945 4.945121 4.343313 0.000000 11 H 2.086824 4.323212 4.173213 4.945174 2.509535 12 Ag 2.497919 6.288435 2.822380 5.191218 5.740161 13 Ag 4.673368 7.991134 3.718989 6.173855 8.039775 14 Ag 5.477315 9.304388 5.626980 8.115105 8.525991 11 12 13 14 11 H 0.000000 12 Ag 3.717752 0.000000 13 Ag 6.279443 2.620893 0.000000 14 Ag 6.196484 3.022143 2.947873 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag3N(1+) Framework group C1[X(C5H5Ag3N)] Deg. of freedom 36 Full point group C1 Rotational constants (GHZ): 1.0094208 0.2129198 0.1758312 Leave Link 202 at Fri May 23 14:28:21 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 655.7426084580 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 14:28:22 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 2024 LenP2D= 9536. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 898 NPtTot= 145782 NUsed= 149852 NTot= 149868 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 14:28:27 2008, MaxMem= 62914560 cpu: 5.2 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 14:28:28 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+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. Harris En= 4566.46494878029 Leave Link 401 at Fri May 23 14:28:47 2008, MaxMem= 62914560 cpu: 18.5 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 149852 LGW= 149851. Keep R1 integrals in memory in canonical form, NReq= 44955094. 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. Iteration 1 EE= -685.373498392880 Grad=2.335D-01 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.853734983929D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-6.853994103658D+02 DE=-2.59D-02 ILin= 3 X=4.243D-01 Y=-6.854070301773D+02 DE=-3.35D-02 ILin= 4 X=6.000D-01 Y=-6.854146593940D+02 DE=-4.12D-02 ILin= 5 X=8.485D-01 Y=-6.854191030567D+02 DE=-4.56D-02 ILin= 6 X=1.200D+00 Y=-6.854125781258D+02 DE=-3.91D-02 An expanding polynomial of degree 6 produced 0.8719 Iteration 2 EE= -685.419136259615 Delta-E= -0.045637866735 Grad=9.842D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.854191362596D+02 DE= 0.00D+00 ILin= 2 X=8.719D-01 Y=-6.854124503823D+02 DE= 6.69D-03 ILin= 3 X=6.165D-01 Y=-6.854210333121D+02 DE=-1.90D-03 A contracting polynomial of degree 3 produced 0.3448 Iteration 3 EE= -685.424155059191 Delta-E= -0.005018799576 Grad=2.824D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.854241550592D+02 DE= 0.00D+00 ILin= 2 X=3.448D-01 Y=-6.854246811319D+02 DE=-5.26D-04 ILin= 3 X=4.877D-01 Y=-6.854248021794D+02 DE=-6.47D-04 ILin= 4 X=6.897D-01 Y=-6.854248765074D+02 DE=-7.21D-04 ILin= 5 X=9.753D-01 Y=-6.854247879263D+02 DE=-6.33D-04 An expanding polynomial of degree 5 produced 0.7210 Iteration 4 EE= -685.424877871101 Delta-E= -0.000722811910 Grad=1.646D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.854248778711D+02 DE= 0.00D+00 ILin= 2 X=7.210D-01 Y=-6.854248979946D+02 DE=-2.01D-05 ILin= 3 X=1.020D+00 Y=-6.854245489963D+02 DE= 3.29D-04 An expanding polynomial of degree 3 produced 0.3724 Iteration 5 EE= -685.425040780346 Delta-E= -0.000162909245 Grad=6.521D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=1.32D-04 Max=3.27D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.46D-04 Max=4.55D-03 LinEq1: Iter= 2 NonCon= 1 RMS=2.51D-05 Max=6.85D-04 LinEq1: Iter= 3 NonCon= 1 RMS=1.35D-05 Max=2.98D-04 LinEq1: Iter= 4 NonCon= 1 RMS=5.18D-06 Max=1.22D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.46D-06 Max=1.75D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.21D-07 Max=2.30D-05 LinEq1: Iter= 7 NonCon= 1 RMS=4.00D-07 Max=1.22D-05 LinEq1: Iter= 8 NonCon= 1 RMS=2.08D-07 Max=4.25D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.11D-07 Max=1.54D-06 LinEq1: Iter= 10 NonCon= 1 RMS=4.72D-08 Max=8.17D-07 LinEq1: Iter= 11 NonCon= 1 RMS=3.13D-08 Max=5.43D-07 LinEq1: Iter= 12 NonCon= 1 RMS=8.90D-09 Max=1.72D-07 LinEq1: Iter= 13 NonCon= 0 RMS=3.73D-09 Max=8.35D-08 Linear equations converged to 8.910D-09 8.910D-08 after 13 iterations. Angle between quadratic step and gradient= 44.98 degrees. ILin= 1 X=0.000D+00 Y=-6.854250407803D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854250976088D+02 DE=-5.68D-05 ILin= 3 X=1.414D+00 Y=-6.854250878371D+02 DE=-4.71D-05 An expanding polynomial of degree 3 produced 0.9997 Iteration 6 EE= -685.425097608822 Delta-E= -0.000056828477 Grad=1.460D-05 QCNR: CnvC1=1.46D-10 CnvC2=1.46D-09 LinEq1: Iter= 0 NonCon= 1 RMS=3.80D-07 Max=1.12D-05 LinEq1: Iter= 1 NonCon= 1 RMS=2.59D-07 Max=5.00D-06 LinEq1: Iter= 2 NonCon= 1 RMS=1.46D-07 Max=2.68D-06 LinEq1: Iter= 3 NonCon= 1 RMS=6.38D-08 Max=1.23D-06 LinEq1: Iter= 4 NonCon= 1 RMS=5.89D-08 Max=1.69D-06 LinEq1: Iter= 5 NonCon= 1 RMS=1.93D-08 Max=4.39D-07 LinEq1: Iter= 6 NonCon= 1 RMS=1.01D-08 Max=2.54D-07 LinEq1: Iter= 7 NonCon= 1 RMS=3.19D-09 Max=5.56D-08 LinEq1: Iter= 8 NonCon= 1 RMS=1.66D-09 Max=3.50D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.04D-09 Max=2.94D-08 LinEq1: Iter= 10 NonCon= 1 RMS=4.04D-10 Max=7.61D-09 LinEq1: Iter= 11 NonCon= 1 RMS=1.47D-10 Max=4.18D-09 LinEq1: Iter= 12 NonCon= 1 RMS=7.92D-11 Max=1.62D-09 LinEq1: Iter= 13 NonCon= 0 RMS=3.72D-11 Max=5.12D-10 Linear equations converged to 1.460D-10 1.460D-09 after 13 iterations. Angle between quadratic step and gradient= 40.34 degrees. ILin= 1 X=0.000D+00 Y=-6.854250976088D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854250976091D+02 DE=-2.53D-10 Iteration 7 EE= -685.425097609075 Delta-E= -0.000000000253 Grad=2.217D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.425097609 a.u. after 7 cycles Convg = 0.2217D-06 48 Fock formations. S**2 = 0.0000 -V/T = 2.6764 Leave Link 508 at Fri May 23 14:36:49 2008, MaxMem= 62914560 cpu: 479.0 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2024 LenP2D= 9536. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 14:36:57 2008, MaxMem= 62914560 cpu: 7.7 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 14:36:58 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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. Leave Link 703 at Fri May 23 14:37:44 2008, MaxMem= 62914560 cpu: 45.2 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.49853276D+00 8.02369081D-05-5.75984266D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014745213 0.000000615 0.031039149 2 6 -0.000108515 -0.000000307 -0.010631535 3 6 0.001348149 0.000000652 0.004232013 4 6 -0.001550377 -0.000000133 -0.004158839 5 6 0.010589832 0.000000376 0.018237913 6 7 -0.000731413 -0.000001269 -0.047910779 7 1 -0.000025425 -0.000000318 -0.000402512 8 1 -0.000468949 -0.000000005 -0.000318450 9 1 0.000101398 -0.000000086 -0.000164252 10 1 -0.000067524 0.000000078 -0.000121990 11 1 -0.000643417 -0.000000291 -0.001974943 12 47 0.016907473 -0.000000235 0.010915329 13 47 0.000296320 0.000000226 -0.013838126 14 47 -0.010902338 0.000000696 0.015097022 ------------------------------------------------------------------- Cartesian Forces: Max 0.047910779 RMS 0.010935184 Leave Link 716 at Fri May 23 14:37:44 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020715044 RMS 0.004732545 Search for a local minimum. Step number 27 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 27 Eigenvalues --- 0.00123 0.01983 0.01990 0.01996 0.01997 Eigenvalues --- 0.02083 0.02149 0.02169 0.02209 0.02244 Eigenvalues --- 0.02244 0.02246 0.04614 0.07235 0.09367 Eigenvalues --- 0.15983 0.16000 0.16033 0.16220 0.16439 Eigenvalues --- 0.21460 0.22031 0.22138 0.26714 0.35189 Eigenvalues --- 0.35243 0.35251 0.35307 0.35310 0.40976 Eigenvalues --- 0.41367 0.43454 0.44492 0.50037 0.56042 Eigenvalues --- 1.359641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.56299976D-03. Quartic linear search produced a step of -0.03868. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.776 Iteration 1 RMS(Cart)= 0.03644899 RMS(Int)= 0.02675661 Iteration 2 RMS(Cart)= 0.02437126 RMS(Int)= 0.00270763 Iteration 3 RMS(Cart)= 0.00258022 RMS(Int)= 0.00019427 Iteration 4 RMS(Cart)= 0.00000361 RMS(Int)= 0.00019421 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67967 -0.00855 -0.00134 -0.00329 -0.00462 2.67505 R2 2.52918 0.02072 0.00286 0.01466 0.01752 2.54669 R3 2.04920 0.00056 0.00003 0.00061 0.00065 2.04985 R4 2.65682 0.00255 0.00050 -0.00048 0.00002 2.65684 R5 2.05084 -0.00016 0.00001 0.00000 0.00001 2.05085 R6 2.66370 0.00058 -0.00049 0.00269 0.00221 2.66591 R7 2.05393 -0.00040 -0.00005 -0.00022 -0.00027 2.05366 R8 2.66529 -0.00262 0.00010 -0.00221 -0.00211 2.66318 R9 2.05011 -0.00012 -0.00001 -0.00032 -0.00033 2.04978 R10 2.52872 0.01476 0.00040 0.00795 0.00834 2.53706 R11 2.04896 0.00023 0.00002 -0.00013 -0.00010 2.04886 R12 4.72038 -0.00374 -0.00043 -0.01247 -0.01248 4.70791 R13 8.83139 -0.00177 0.00174 -0.20618 -0.20493 8.62645 R14 10.35063 -0.00797 0.00394 -0.43787 -0.43389 9.91673 R15 4.95277 0.01453 -0.00070 -0.07747 -0.07758 4.87519 R16 5.57067 -0.01305 0.00280 -0.00724 -0.00461 5.56606 A1 2.10417 0.00259 0.00080 0.00205 0.00285 2.10702 A2 2.10746 -0.00138 -0.00011 -0.00718 -0.00729 2.10016 A3 2.07156 -0.00122 -0.00069 0.00514 0.00445 2.07600 A4 2.06319 0.00238 0.00026 -0.00083 -0.00056 2.06263 A5 2.10173 -0.00129 0.00003 -0.00047 -0.00045 2.10128 A6 2.11826 -0.00108 -0.00029 0.00130 0.00101 2.11927 A7 2.09121 0.00054 -0.00039 0.00127 0.00089 2.09209 A8 2.09690 -0.00033 0.00004 -0.00019 -0.00015 2.09675 A9 2.09508 -0.00020 0.00035 -0.00109 -0.00074 2.09434 A10 2.06433 0.00298 0.00049 0.00384 0.00434 2.06866 A11 2.11992 -0.00141 -0.00003 -0.00312 -0.00315 2.11677 A12 2.09894 -0.00157 -0.00046 -0.00072 -0.00118 2.09775 A13 2.10802 0.00102 0.00070 -0.00256 -0.00187 2.10616 A14 2.10539 0.00162 0.00023 0.00394 0.00418 2.10957 A15 2.06977 -0.00264 -0.00093 -0.00138 -0.00231 2.06746 A16 2.13544 -0.00950 -0.00186 -0.00377 -0.00564 2.12980 A17 1.78847 0.01206 -0.00092 0.00622 0.00477 1.79324 A18 1.35733 0.00818 -0.00017 -0.02316 -0.02324 1.33410 A19 1.92551 0.00718 -0.00009 0.00235 0.00268 1.92819 A20 2.35927 -0.00256 0.00279 -0.00244 0.00087 2.36014 A21 2.79041 0.00132 0.00204 0.02693 0.02888 2.81929 A22 2.22223 0.00233 0.00196 0.00143 0.00296 2.22519 A23 0.13704 -0.00489 0.00083 -0.00387 -0.00209 0.13495 A24 5.14126 0.00198 -0.00090 0.08815 0.08692 5.22818 A25 3.14202 0.00000 0.00000 0.00003 0.00002 3.14205 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D6 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D7 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D8 -3.14155 0.00000 0.00000 -0.00001 -0.00001 -3.14156 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D11 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D12 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D26 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 D27 3.14131 0.00000 0.00000 -0.00001 -0.00001 3.14130 D28 3.14154 0.00000 0.00000 0.00001 0.00001 3.14155 D29 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D30 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D31 -0.00028 0.00000 0.00000 -0.00001 -0.00001 -0.00030 D32 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 Item Value Threshold Converged? Maximum Force 0.020715 0.000450 NO RMS Force 0.004733 0.000300 NO Maximum Displacement 0.375215 0.001800 NO RMS Displacement 0.055937 0.001200 NO Predicted change in Energy=-2.720441D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 14:37:47 2008, MaxMem= 62914560 cpu: 2.6 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.291038 -0.000039 -0.254454 2 6 0 0.036715 0.000012 1.138090 3 6 0 1.136556 0.000032 2.013885 4 6 0 2.448212 0.000006 1.494517 5 6 0 2.618107 -0.000043 0.095500 6 7 0 1.554386 -0.000068 -0.723618 7 1 0 0.977895 0.000074 3.088991 8 1 0 -0.531576 -0.000058 -0.961527 9 1 0 -0.982808 0.000034 1.510065 10 1 0 3.313161 0.000023 2.149062 11 1 0 3.609003 -0.000060 -0.344543 12 47 0 1.223686 -0.000089 -3.192888 13 47 0 -0.994008 0.000237 -4.510992 14 47 0 1.563924 -0.000065 -5.971318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415576 0.000000 3 C 2.420798 1.405940 0.000000 4 C 2.777103 2.437696 1.410740 0.000000 5 C 2.353236 2.783986 2.423881 1.409296 0.000000 6 N 1.347651 2.401932 2.769206 2.391453 1.342556 7 H 3.413267 2.166065 1.086750 2.168912 3.413398 8 H 1.084734 2.175165 3.411120 3.861515 3.322320 9 H 2.176283 1.085262 2.178425 3.431056 3.868797 10 H 3.861362 3.428872 2.180799 1.084696 2.167999 11 H 3.319188 3.867744 3.416896 2.174760 1.084210 12 Ag 3.082893 4.490687 5.207502 4.844712 3.571821 13 Ag 4.446287 5.742344 6.863915 6.922068 5.853815 14 Ag 5.856857 7.271591 7.996631 7.518022 6.157725 6 7 8 9 10 6 N 0.000000 7 H 3.855947 0.000000 8 H 2.099486 4.322638 0.000000 9 H 3.380339 2.517412 2.512444 0.000000 10 H 3.368320 2.517326 4.945480 4.343232 0.000000 11 H 2.089293 4.325724 4.186295 4.952201 2.511094 12 Ag 2.491317 6.286686 2.839000 5.194842 5.736056 13 Ag 4.564923 7.851634 3.579462 6.021068 7.931458 14 Ag 5.247709 9.079242 5.430389 7.902970 8.306648 11 12 13 14 11 H 0.000000 12 Ag 3.715212 0.000000 13 Ag 6.208623 2.579839 0.000000 14 Ag 5.986897 2.799184 2.945431 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag3N(1+) Framework group C1[X(C5H5Ag3N)] Deg. of freedom 36 Full point group C1 Rotational constants (GHZ): 0.9803845 0.2275073 0.1846561 Leave Link 202 at Fri May 23 14:37:49 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 665.6243847589 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 14:37:50 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 2027 LenP2D= 9588. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 898 NPtTot= 145782 NUsed= 149852 NTot= 149868 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 14:37:56 2008, MaxMem= 62914560 cpu: 5.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 14:37:57 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+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. Harris En= 4554.40457427087 Leave Link 401 at Fri May 23 14:38:16 2008, MaxMem= 62914560 cpu: 18.6 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 149852 LGW= 149851. Keep R1 integrals in memory in canonical form, NReq= 44955094. 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. Iteration 1 EE= -685.426200000519 Grad=2.901D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.854262000005D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-6.854266668140D+02 DE=-4.67D-04 ILin= 3 X=4.243D-01 Y=-6.854268046610D+02 DE=-6.05D-04 ILin= 4 X=6.000D-01 Y=-6.854269440054D+02 DE=-7.44D-04 ILin= 5 X=8.485D-01 Y=-6.854270297093D+02 DE=-8.30D-04 ILin= 6 X=1.200D+00 Y=-6.854269277566D+02 DE=-7.28D-04 An expanding polynomial of degree 6 produced 0.8873 Iteration 2 EE= -685.427031301434 Delta-E= -0.000831300915 Grad=1.112D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.854270313014D+02 DE= 0.00D+00 ILin= 2 X=8.873D-01 Y=-6.854270218196D+02 DE= 9.48D-06 ILin= 3 X=6.274D-01 Y=-6.854270822664D+02 DE=-5.10D-05 A contracting polynomial of degree 3 produced 0.4286 Iteration 3 EE= -685.427096271576 Delta-E= -0.000064970142 Grad=3.805D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=8.42D-05 Max=1.84D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.41D-05 Max=2.22D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.70D-05 Max=1.26D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.06D-05 Max=2.42D-04 LinEq1: Iter= 4 NonCon= 1 RMS=8.30D-06 Max=2.20D-04 LinEq1: Iter= 5 NonCon= 1 RMS=3.88D-06 Max=7.53D-05 LinEq1: Iter= 6 NonCon= 1 RMS=2.06D-06 Max=5.12D-05 LinEq1: Iter= 7 NonCon= 1 RMS=1.04D-06 Max=1.81D-05 LinEq1: Iter= 8 NonCon= 1 RMS=5.22D-07 Max=8.09D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.91D-07 Max=4.74D-06 LinEq1: Iter= 10 NonCon= 1 RMS=7.47D-08 Max=1.12D-06 LinEq1: Iter= 11 NonCon= 1 RMS=4.44D-08 Max=6.68D-07 LinEq1: Iter= 12 NonCon= 1 RMS=1.99D-08 Max=3.30D-07 LinEq1: Iter= 13 NonCon= 0 RMS=5.40D-09 Max=7.21D-08 Linear equations converged to 8.910D-09 8.910D-08 after 13 iterations. Angle between quadratic step and gradient= 49.54 degrees. ILin= 1 X=0.000D+00 Y=-6.854270962716D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854271115442D+02 DE=-1.53D-05 ILin= 3 X=1.414D+00 Y=-6.854271089162D+02 DE=-1.26D-05 An expanding polynomial of degree 3 produced 0.9996 Iteration 4 EE= -685.427111544204 Delta-E= -0.000015272627 Grad=1.055D-05 QCNR: CnvC1=1.05D-10 CnvC2=1.05D-09 LinEq1: Iter= 0 NonCon= 1 RMS=1.86D-07 Max=4.50D-06 LinEq1: Iter= 1 NonCon= 1 RMS=1.25D-07 Max=3.20D-06 LinEq1: Iter= 2 NonCon= 1 RMS=4.12D-08 Max=7.92D-07 LinEq1: Iter= 3 NonCon= 1 RMS=2.94D-08 Max=6.59D-07 LinEq1: Iter= 4 NonCon= 1 RMS=2.29D-08 Max=3.76D-07 LinEq1: Iter= 5 NonCon= 1 RMS=7.84D-09 Max=1.49D-07 LinEq1: Iter= 6 NonCon= 1 RMS=3.86D-09 Max=8.78D-08 LinEq1: Iter= 7 NonCon= 1 RMS=2.40D-09 Max=5.80D-08 LinEq1: Iter= 8 NonCon= 1 RMS=1.04D-09 Max=1.67D-08 LinEq1: Iter= 9 NonCon= 1 RMS=7.14D-10 Max=1.69D-08 LinEq1: Iter= 10 NonCon= 1 RMS=3.73D-10 Max=6.15D-09 LinEq1: Iter= 11 NonCon= 1 RMS=1.09D-10 Max=1.95D-09 LinEq1: Iter= 12 NonCon= 1 RMS=5.89D-11 Max=1.62D-09 LinEq1: Iter= 13 NonCon= 0 RMS=2.79D-11 Max=5.83D-10 Linear equations converged to 1.055D-10 1.055D-09 after 13 iterations. Angle between quadratic step and gradient= 59.22 degrees. ILin= 1 X=0.000D+00 Y=-6.854271115442D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854271115443D+02 DE=-6.41D-11 Iteration 5 EE= -685.427111544268 Delta-E= -0.000000000064 Grad=1.295D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.427111544 a.u. after 5 cycles Convg = 0.1295D-06 40 Fock formations. S**2 = 0.0000 -V/T = 2.6765 Leave Link 508 at Fri May 23 14:45:09 2008, MaxMem= 62914560 cpu: 411.1 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2027 LenP2D= 9588. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 14:45:18 2008, MaxMem= 62914560 cpu: 7.7 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 14:45:18 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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. Leave Link 703 at Fri May 23 14:46:05 2008, MaxMem= 62914560 cpu: 46.2 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.41725073D+00 8.49462828D-05-5.61035570D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007211953 0.000000299 0.027111821 2 6 0.000599917 -0.000000346 -0.009714905 3 6 0.002531896 0.000000648 0.003826538 4 6 -0.002110803 -0.000000165 -0.002447606 5 6 0.005776889 0.000000246 0.014934374 6 7 -0.005899160 -0.000000330 -0.042002709 7 1 0.000054682 -0.000000280 -0.000291093 8 1 0.000564531 -0.000000174 -0.001311641 9 1 0.000130033 -0.000000030 -0.000056278 10 1 0.000098173 0.000000062 -0.000001654 11 1 -0.000568039 -0.000000289 -0.001821713 12 47 0.021489070 -0.000001657 0.020069973 13 47 -0.005639111 0.000001069 -0.015881760 14 47 -0.009816123 0.000000947 0.007586653 ------------------------------------------------------------------- Cartesian Forces: Max 0.042002709 RMS 0.010091324 Leave Link 716 at Fri May 23 14:46:06 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018895174 RMS 0.004241828 Search for a local minimum. Step number 28 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 Trust test= 7.40D-01 RLast= 4.96D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00788 0.01480 0.01983 0.01990 0.01996 Eigenvalues --- 0.01997 0.02083 0.02149 0.02170 0.02209 Eigenvalues --- 0.02244 0.02244 0.03913 0.07942 0.09348 Eigenvalues --- 0.15993 0.16001 0.16027 0.16096 0.16529 Eigenvalues --- 0.21587 0.22010 0.22116 0.24373 0.35187 Eigenvalues --- 0.35244 0.35251 0.35307 0.35309 0.39476 Eigenvalues --- 0.40991 0.42738 0.44378 0.48079 0.54264 Eigenvalues --- 0.901801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.36650502D-03. Quartic linear search produced a step of -0.02763. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.859 Iteration 1 RMS(Cart)= 0.08940376 RMS(Int)= 0.01327496 Iteration 2 RMS(Cart)= 0.01367821 RMS(Int)= 0.00048617 Iteration 3 RMS(Cart)= 0.00011250 RMS(Int)= 0.00047627 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00047627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67505 -0.00700 0.00013 -0.00589 -0.00576 2.66929 R2 2.54669 0.01146 -0.00048 0.03041 0.02996 2.57665 R3 2.04985 0.00042 -0.00002 0.00204 0.00202 2.05187 R4 2.65684 0.00236 0.00000 -0.00728 -0.00732 2.64952 R5 2.05085 -0.00015 0.00000 -0.00059 -0.00059 2.05026 R6 2.66591 -0.00154 -0.00006 0.01203 0.01193 2.67784 R7 2.05366 -0.00030 0.00001 -0.00115 -0.00115 2.05251 R8 2.66318 -0.00181 0.00006 -0.01738 -0.01733 2.64586 R9 2.04978 0.00008 0.00001 -0.00058 -0.00057 2.04921 R10 2.53706 0.01094 -0.00023 0.04770 0.04750 2.58457 R11 2.04886 0.00023 0.00000 0.00011 0.00011 2.04897 R12 4.70791 -0.01093 0.00034 -0.30666 -0.30498 4.40293 R13 8.62645 0.00013 0.00566 -0.22159 -0.21689 8.40956 R14 9.91673 -0.00205 0.01199 -0.03258 -0.02113 9.89561 R15 4.87519 0.01890 0.00214 -0.07376 -0.07026 4.80493 R16 5.56606 -0.01134 0.00013 -0.16782 -0.16750 5.39856 A1 2.10702 0.00297 -0.00008 0.01298 0.01295 2.11997 A2 2.10016 -0.00010 0.00020 -0.01757 -0.01739 2.08278 A3 2.07600 -0.00287 -0.00012 0.00458 0.00444 2.08044 A4 2.06263 0.00244 0.00002 0.00336 0.00334 2.06598 A5 2.10128 -0.00121 0.00001 -0.00916 -0.00913 2.09215 A6 2.11927 -0.00123 -0.00003 0.00580 0.00578 2.12506 A7 2.09209 -0.00076 -0.00002 -0.00286 -0.00296 2.08914 A8 2.09675 0.00042 0.00000 0.00375 0.00379 2.10054 A9 2.09434 0.00034 0.00002 -0.00089 -0.00083 2.09351 A10 2.06866 0.00163 -0.00012 0.01248 0.01232 2.08099 A11 2.11677 -0.00073 0.00009 -0.00737 -0.00726 2.10950 A12 2.09775 -0.00090 0.00003 -0.00511 -0.00506 2.09269 A13 2.10616 0.00248 0.00005 0.00064 0.00074 2.10690 A14 2.10957 0.00072 -0.00012 0.01243 0.01229 2.12186 A15 2.06746 -0.00320 0.00006 -0.01307 -0.01303 2.05443 A16 2.12980 -0.00876 0.00016 -0.02661 -0.02640 2.10340 A17 1.79324 0.01126 -0.00013 0.10469 0.10364 1.89688 A18 1.33410 0.00801 0.00064 0.12196 0.12340 1.45749 A19 1.92819 0.00681 -0.00007 0.10623 0.10620 2.03439 A20 2.36014 -0.00250 -0.00002 -0.07808 -0.07724 2.28290 A21 2.81929 0.00075 -0.00080 -0.09535 -0.09700 2.72229 A22 2.22519 0.00195 -0.00008 -0.07962 -0.07980 2.14539 A23 0.13495 -0.00445 0.00006 0.00154 0.00256 0.13751 A24 5.22818 -0.00054 -0.00240 -0.08879 -0.09398 5.13419 A25 3.14205 0.00000 0.00000 0.00001 -0.00003 3.14201 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00001 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D6 -3.14157 0.00000 0.00000 0.00004 0.00004 -3.14153 D7 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D8 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00003 0.00000 0.00000 0.00004 0.00004 0.00007 D11 0.00010 0.00000 0.00000 0.00000 0.00000 0.00009 D12 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D22 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D25 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D26 3.14156 0.00000 0.00000 -0.00005 -0.00005 3.14151 D27 3.14130 0.00000 0.00000 0.00007 0.00006 3.14136 D28 3.14155 0.00000 0.00000 0.00002 0.00002 3.14157 D29 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D30 -0.00004 0.00000 0.00000 -0.00006 -0.00005 -0.00009 D31 -0.00030 0.00000 0.00000 0.00006 0.00006 -0.00024 D32 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 Item Value Threshold Converged? Maximum Force 0.018895 0.000450 NO RMS Force 0.004242 0.000300 NO Maximum Displacement 0.352838 0.001800 NO RMS Displacement 0.093887 0.001200 NO Predicted change in Energy=-5.750706D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 14:46:16 2008, MaxMem= 62914560 cpu: 2.5 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206809 -0.000041 -0.201714 2 6 0 0.023813 0.000000 1.198912 3 6 0 1.160757 0.000024 2.019369 4 6 0 2.450364 0.000009 1.432047 5 6 0 2.566209 -0.000037 0.036720 6 7 0 1.452225 -0.000062 -0.756771 7 1 0 1.057347 0.000058 3.100578 8 1 0 -0.662875 -0.000058 -0.851801 9 1 0 -0.979073 0.000013 1.612842 10 1 0 3.342448 0.000027 2.048571 11 1 0 3.533775 -0.000056 -0.452617 12 47 0 1.235459 0.000013 -3.076594 13 47 0 -0.807294 0.000241 -4.590620 14 47 0 1.684326 -0.000136 -5.988153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412530 0.000000 3 C 2.417276 1.402067 0.000000 4 C 2.775376 2.437725 1.417051 0.000000 5 C 2.371417 2.795436 2.430265 1.400128 0.000000 6 N 1.363506 2.421788 2.791398 2.405661 1.367694 7 H 3.410065 2.164376 1.086143 2.173590 3.415243 8 H 1.085802 2.162630 3.401361 3.861117 3.349098 9 H 2.167701 1.084951 2.178104 3.434199 3.879843 10 H 3.859535 3.425676 2.181886 1.084396 2.156407 11 H 3.336414 3.879096 3.426650 2.173877 1.084268 12 Ag 3.053369 4.443877 5.096511 4.669459 3.385797 13 Ag 4.504542 5.848882 6.896751 6.847252 5.726499 14 Ag 5.972097 7.376395 8.024620 7.459637 6.089073 6 7 8 9 10 6 N 0.000000 7 H 3.877508 0.000000 8 H 2.117234 4.310507 0.000000 9 H 3.395037 2.521976 2.484844 0.000000 10 H 3.382733 2.515632 4.945177 4.343432 0.000000 11 H 2.103654 4.331038 4.215593 4.963056 2.508496 12 Ag 2.329929 6.179740 2.924616 5.186036 5.541365 13 Ag 4.450149 7.914001 3.741607 6.205840 7.829381 14 Ag 5.236529 9.110331 5.647253 8.054118 8.205992 11 12 13 14 11 H 0.000000 12 Ag 3.488197 0.000000 13 Ag 5.997328 2.542658 0.000000 14 Ag 5.836319 2.945956 2.856794 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag3N(1+) Framework group C1[X(C5H5Ag3N)] Deg. of freedom 36 Full point group C1 Rotational constants (GHZ): 1.0582386 0.2251370 0.1856422 Leave Link 202 at Fri May 23 14:46:21 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 668.7161108351 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 14:46:26 2008, MaxMem= 62914560 cpu: 0.7 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 2026 LenP2D= 9611. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 898 NPtTot= 145782 NUsed= 149852 NTot= 149868 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 14:46:35 2008, MaxMem= 62914560 cpu: 5.7 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 14:46:36 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+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. Harris En= 4551.81286291490 Leave Link 401 at Fri May 23 14:46:56 2008, MaxMem= 62914560 cpu: 18.7 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 149852 LGW= 149851. Keep R1 integrals in memory in canonical form, NReq= 44955094. 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. Iteration 1 EE= -685.425133066009 Grad=8.457D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.854251330660D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-6.854285706812D+02 DE=-3.44D-03 ILin= 3 X=4.243D-01 Y=-6.854296499383D+02 DE=-4.52D-03 ILin= 4 X=6.000D-01 Y=-6.854308312276D+02 DE=-5.70D-03 ILin= 5 X=8.485D-01 Y=-6.854318111845D+02 DE=-6.68D-03 ILin= 6 X=1.200D+00 Y=-6.854318141627D+02 DE=-6.68D-03 ILin= 7 X=1.697D+00 Y=-6.854290485587D+02 DE=-3.92D-03 An expanding polynomial of degree 7 produced 1.0249 Iteration 2 EE= -685.432015318306 Delta-E= -0.006882252297 Grad=1.856D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.854320153183D+02 DE= 0.00D+00 ILin= 2 X=1.025D+00 Y=-6.854317403071D+02 DE= 2.75D-04 ILin= 3 X=7.247D-01 Y=-6.854320824090D+02 DE=-6.71D-05 A contracting polynomial of degree 3 produced 0.4009 Iteration 3 EE= -685.432208826372 Delta-E= -0.000193508065 Grad=3.896D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=7.66D-05 Max=1.89D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.07D-05 Max=1.70D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.37D-05 Max=8.75D-04 LinEq1: Iter= 3 NonCon= 1 RMS=2.03D-05 Max=6.14D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.35D-05 Max=3.39D-04 LinEq1: Iter= 5 NonCon= 1 RMS=7.21D-06 Max=1.33D-04 LinEq1: Iter= 6 NonCon= 1 RMS=3.87D-06 Max=6.99D-05 LinEq1: Iter= 7 NonCon= 1 RMS=1.93D-06 Max=5.39D-05 LinEq1: Iter= 8 NonCon= 1 RMS=7.16D-07 Max=1.01D-05 LinEq1: Iter= 9 NonCon= 1 RMS=3.55D-07 Max=6.91D-06 LinEq1: Iter= 10 NonCon= 1 RMS=1.79D-07 Max=3.49D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-07 Max=1.76D-06 LinEq1: Iter= 12 NonCon= 1 RMS=3.23D-08 Max=5.02D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.22D-08 Max=1.53D-07 LinEq1: Iter= 14 NonCon= 1 RMS=8.61D-09 Max=1.82D-07 LinEq1: Iter= 15 NonCon= 0 RMS=3.10D-09 Max=5.64D-08 Linear equations converged to 8.910D-09 8.910D-08 after 15 iterations. Angle between quadratic step and gradient= 43.34 degrees. ILin= 1 X=0.000D+00 Y=-6.854322088264D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854322263772D+02 DE=-1.76D-05 ILin= 3 X=1.414D+00 Y=-6.854322233662D+02 DE=-1.45D-05 An expanding polynomial of degree 3 produced 1.0000 Iteration 4 EE= -685.432226377189 Delta-E= -0.000017550818 Grad=6.408D-06 QCNR: CnvC1=6.41D-11 CnvC2=6.41D-10 LinEq1: Iter= 0 NonCon= 1 RMS=1.01D-07 Max=1.73D-06 LinEq1: Iter= 1 NonCon= 1 RMS=7.11D-08 Max=1.27D-06 LinEq1: Iter= 2 NonCon= 1 RMS=2.43D-08 Max=3.93D-07 LinEq1: Iter= 3 NonCon= 1 RMS=1.42D-08 Max=3.09D-07 LinEq1: Iter= 4 NonCon= 1 RMS=1.24D-08 Max=2.61D-07 LinEq1: Iter= 5 NonCon= 1 RMS=5.92D-09 Max=1.36D-07 LinEq1: Iter= 6 NonCon= 1 RMS=3.65D-09 Max=8.39D-08 LinEq1: Iter= 7 NonCon= 1 RMS=1.75D-09 Max=3.90D-08 LinEq1: Iter= 8 NonCon= 1 RMS=1.04D-09 Max=1.90D-08 LinEq1: Iter= 9 NonCon= 1 RMS=6.21D-10 Max=1.57D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.51D-10 Max=3.56D-09 LinEq1: Iter= 11 NonCon= 1 RMS=9.59D-11 Max=1.75D-09 LinEq1: Iter= 12 NonCon= 1 RMS=5.50D-11 Max=1.21D-09 LinEq1: Iter= 13 NonCon= 0 RMS=2.20D-11 Max=2.93D-10 Linear equations converged to 6.408D-11 6.408D-10 after 13 iterations. Angle between quadratic step and gradient= 55.28 degrees. ILin= 1 X=0.000D+00 Y=-6.854322263772D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854322263772D+02 DE=-2.16D-11 Iteration 5 EE= -685.432226377211 Delta-E= -0.000000000022 Grad=9.785D-08 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.432226377 a.u. after 5 cycles Convg = 0.9785D-07 43 Fock formations. S**2 = 0.0000 -V/T = 2.6769 Leave Link 508 at Fri May 23 14:54:18 2008, MaxMem= 62914560 cpu: 440.6 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2026 LenP2D= 9611. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 14:54:27 2008, MaxMem= 62914560 cpu: 7.8 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 14:54:27 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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. Leave Link 703 at Fri May 23 14:55:19 2008, MaxMem= 62914560 cpu: 46.6 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.68828036D+00 5.60035663D-05-5.30569871D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003246465 -0.000000251 0.016542039 2 6 0.000641987 -0.000000289 -0.009049513 3 6 0.007493917 0.000000469 0.001881812 4 6 -0.004701122 -0.000000562 0.004198171 5 6 -0.008832057 -0.000000236 -0.001363350 6 7 -0.004566940 0.000001834 -0.015515212 7 1 0.000196575 -0.000000087 0.000055072 8 1 0.002738599 -0.000000291 -0.002766010 9 1 0.000167536 -0.000000007 0.000363336 10 1 0.000354626 0.000000070 0.000277635 11 1 -0.000645100 0.000000082 -0.001103144 12 47 0.023888037 -0.000003378 0.015046562 13 47 -0.010918381 0.000001053 -0.020141870 14 47 -0.009064143 0.000001593 0.011574471 ------------------------------------------------------------------- Cartesian Forces: Max 0.023888037 RMS 0.007500176 Leave Link 716 at Fri May 23 14:55:19 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022703301 RMS 0.003926290 Search for a local minimum. Step number 29 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 Trust test= 8.89D-01 RLast= 4.97D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00875 0.01983 0.01990 0.01996 0.01997 Eigenvalues --- 0.02083 0.02148 0.02171 0.02205 0.02214 Eigenvalues --- 0.02244 0.02244 0.03734 0.07335 0.10270 Eigenvalues --- 0.15941 0.15998 0.16009 0.16101 0.16752 Eigenvalues --- 0.21830 0.21994 0.22251 0.23519 0.35191 Eigenvalues --- 0.35249 0.35262 0.35306 0.35310 0.39618 Eigenvalues --- 0.40998 0.42598 0.44762 0.53053 0.55448 Eigenvalues --- 0.771431000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.03190285D-03. Quartic linear search produced a step of 0.29376. Iteration 1 RMS(Cart)= 0.08969590 RMS(Int)= 0.00292935 Iteration 2 RMS(Cart)= 0.00330678 RMS(Int)= 0.00011750 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00011750 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66929 -0.00480 -0.00169 0.00092 -0.00077 2.66852 R2 2.57665 -0.00318 0.00880 -0.01685 -0.00804 2.56861 R3 2.05187 -0.00054 0.00059 -0.00239 -0.00180 2.05007 R4 2.64952 0.00297 -0.00215 -0.00020 -0.00237 2.64716 R5 2.05026 -0.00002 -0.00017 -0.00027 -0.00044 2.04982 R6 2.67784 -0.00721 0.00350 -0.00464 -0.00115 2.67669 R7 2.05251 0.00004 -0.00034 0.00068 0.00034 2.05285 R8 2.64586 0.00214 -0.00509 0.00040 -0.00469 2.64117 R9 2.04921 0.00045 -0.00017 0.00075 0.00058 2.04980 R10 2.58457 -0.00564 0.01396 -0.00821 0.00576 2.59033 R11 2.04897 -0.00007 0.00003 -0.00226 -0.00223 2.04674 R12 4.40293 -0.00260 -0.08959 -0.10636 -0.19563 4.20730 R13 8.40956 0.00183 -0.06371 -0.05844 -0.12234 8.28722 R14 9.89561 -0.00617 -0.00621 -0.18972 -0.19609 9.69951 R15 4.80493 0.02270 -0.02064 0.07386 0.05352 4.85844 R16 5.39856 -0.00992 -0.04921 -0.01936 -0.06849 5.33007 A1 2.11997 0.00230 0.00380 -0.00677 -0.00296 2.11701 A2 2.08278 0.00280 -0.00511 0.01121 0.00610 2.08887 A3 2.08044 -0.00510 0.00130 -0.00444 -0.00314 2.07730 A4 2.06598 0.00165 0.00098 0.00134 0.00231 2.06829 A5 2.09215 -0.00040 -0.00268 -0.00089 -0.00357 2.08859 A6 2.12506 -0.00124 0.00170 -0.00045 0.00125 2.12631 A7 2.08914 -0.00294 -0.00087 0.00070 -0.00019 2.08895 A8 2.10054 0.00169 0.00111 0.00520 0.00632 2.10686 A9 2.09351 0.00125 -0.00024 -0.00590 -0.00613 2.08737 A10 2.08099 -0.00106 0.00362 -0.00386 -0.00025 2.08074 A11 2.10950 0.00052 -0.00213 -0.00629 -0.00842 2.10108 A12 2.09269 0.00055 -0.00149 0.01015 0.00867 2.10137 A13 2.10690 0.00478 0.00022 -0.00211 -0.00188 2.10502 A14 2.12186 -0.00107 0.00361 0.00700 0.01060 2.13246 A15 2.05443 -0.00370 -0.00383 -0.00489 -0.00872 2.04571 A16 2.10340 -0.00472 -0.00776 0.01070 0.00296 2.10637 A17 1.89688 0.00997 0.03045 0.07485 0.10513 2.00202 A18 1.45749 0.00409 0.03625 0.05757 0.09398 1.55147 A19 2.03439 0.00329 0.03120 0.06731 0.09849 2.13288 A20 2.28290 -0.00525 -0.02269 -0.08556 -0.10810 2.17480 A21 2.72229 0.00063 -0.02849 -0.06827 -0.09694 2.62535 A22 2.14539 0.00143 -0.02344 -0.07802 -0.10145 2.04394 A23 0.13751 -0.00668 0.00075 -0.00754 -0.00664 0.13086 A24 5.13419 0.00359 -0.02761 0.02730 -0.00110 5.13309 A25 3.14201 0.00000 -0.00001 0.00003 0.00000 3.14201 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D6 -3.14153 0.00000 0.00001 -0.00003 -0.00002 -3.14155 D7 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D8 -3.14158 0.00000 -0.00001 0.00001 0.00001 -3.14157 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00007 0.00000 0.00001 -0.00003 -0.00002 0.00004 D11 0.00009 0.00000 0.00000 0.00000 -0.00001 0.00009 D12 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D22 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D23 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D25 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D26 3.14151 0.00000 -0.00001 0.00004 0.00003 3.14154 D27 3.14136 0.00000 0.00002 0.00004 0.00005 3.14141 D28 3.14157 0.00000 0.00001 -0.00001 0.00000 3.14157 D29 -3.14159 0.00000 0.00000 -0.00001 -0.00002 3.14158 D30 -0.00009 0.00000 -0.00002 0.00004 0.00002 -0.00007 D31 -0.00024 0.00000 0.00002 0.00003 0.00004 -0.00020 D32 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00004 Item Value Threshold Converged? Maximum Force 0.022703 0.000450 NO RMS Force 0.003926 0.000300 NO Maximum Displacement 0.298178 0.001800 NO RMS Displacement 0.089499 0.001200 NO Predicted change in Energy=-3.143554D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 14:55:23 2008, MaxMem= 62914560 cpu: 2.5 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131143 -0.000038 -0.161493 2 6 0 0.016944 0.000000 1.246003 3 6 0 1.189860 0.000028 2.011868 4 6 0 2.450014 0.000012 1.365088 5 6 0 2.499967 -0.000034 -0.031667 6 7 0 1.345914 -0.000055 -0.771326 7 1 0 1.143832 0.000060 3.097215 8 1 0 -0.764814 -0.000055 -0.773183 9 1 0 -0.965917 0.000009 1.704916 10 1 0 3.365378 0.000029 1.947063 11 1 0 3.436691 -0.000064 -0.575386 12 47 0 1.270144 -0.000025 -2.996441 13 47 0 -0.696981 0.000228 -4.651840 14 47 0 1.842115 -0.000099 -5.880046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412122 0.000000 3 C 2.417515 1.400814 0.000000 4 C 2.776259 2.435983 1.416444 0.000000 5 C 2.372379 2.792462 2.427429 1.397648 0.000000 6 N 1.359251 2.415736 2.787565 2.404850 1.370742 7 H 3.412436 2.167225 1.086323 2.169418 3.410132 8 H 1.084852 2.165239 3.402537 3.861000 3.347931 9 H 2.164954 1.084719 2.177520 3.432793 3.876605 10 H 3.860866 3.421037 2.176482 1.084705 2.159701 11 H 3.331359 3.874549 3.426679 2.176918 1.083090 12 Ag 3.055201 4.423669 5.008953 4.518300 3.209728 13 Ag 4.566071 5.940896 6.925689 6.790214 5.618405 14 Ag 5.969026 7.356074 7.918822 7.270592 5.885262 6 7 8 9 10 6 N 0.000000 7 H 3.873815 0.000000 8 H 2.110729 4.315427 0.000000 9 H 3.387674 2.527754 2.486246 0.000000 10 H 3.386425 2.501622 4.945525 4.338058 0.000000 11 H 2.099938 4.329572 4.206158 4.958098 2.523457 12 Ag 2.226405 6.094965 3.013956 5.206028 5.369194 13 Ag 4.385409 7.964700 3.879250 6.362442 7.749083 14 Ag 5.132761 9.004377 5.733771 8.088058 7.973955 11 12 13 14 11 H 0.000000 12 Ag 3.248913 0.000000 13 Ag 5.805577 2.570978 0.000000 14 Ag 5.539141 2.939783 2.820549 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag3N(1+) Framework group C1[X(C5H5Ag3N)] Deg. of freedom 36 Full point group C1 Rotational constants (GHZ): 1.0630016 0.2298775 0.1890046 Leave Link 202 at Fri May 23 14:55:25 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 673.3949832278 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 14:55:26 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 2029 LenP2D= 9644. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 898 NPtTot= 145782 NUsed= 149852 NTot= 149868 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 14:55:32 2008, MaxMem= 62914560 cpu: 5.4 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 14:55:33 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+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. Harris En= 4548.33458196262 Leave Link 401 at Fri May 23 14:55:56 2008, MaxMem= 62914560 cpu: 18.7 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 149852 LGW= 149851. Keep R1 integrals in memory in canonical form, NReq= 44955094. 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. Iteration 1 EE= -685.430801025420 Grad=7.356D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.854308010254D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-6.854334286055D+02 DE=-2.63D-03 ILin= 3 X=4.243D-01 Y=-6.854342427199D+02 DE=-3.44D-03 ILin= 4 X=6.000D-01 Y=-6.854351194432D+02 DE=-4.32D-03 ILin= 5 X=8.485D-01 Y=-6.854358094995D+02 DE=-5.01D-03 ILin= 6 X=1.200D+00 Y=-6.854356841306D+02 DE=-4.88D-03 An expanding polynomial of degree 6 produced 0.9902 Iteration 2 EE= -685.435914292525 Delta-E= -0.005113267105 Grad=2.246D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.854359142925D+02 DE= 0.00D+00 ILin= 2 X=9.902D-01 Y=-6.854352652686D+02 DE= 6.49D-04 ILin= 3 X=7.002D-01 Y=-6.854359148163D+02 DE=-5.24D-07 A contracting polynomial of degree 3 produced 0.3502 Iteration 3 EE= -685.436191653992 Delta-E= -0.000277361467 Grad=5.066D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=9.47D-05 Max=1.78D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.07D-04 Max=2.81D-03 LinEq1: Iter= 2 NonCon= 1 RMS=5.22D-05 Max=1.98D-03 LinEq1: Iter= 3 NonCon= 1 RMS=2.16D-05 Max=4.02D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.10D-05 Max=2.50D-04 LinEq1: Iter= 5 NonCon= 1 RMS=6.23D-06 Max=1.87D-04 LinEq1: Iter= 6 NonCon= 1 RMS=3.40D-06 Max=7.62D-05 LinEq1: Iter= 7 NonCon= 1 RMS=2.07D-06 Max=5.34D-05 LinEq1: Iter= 8 NonCon= 1 RMS=5.68D-07 Max=1.18D-05 LinEq1: Iter= 9 NonCon= 1 RMS=3.16D-07 Max=8.43D-06 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-07 Max=2.25D-06 LinEq1: Iter= 11 NonCon= 1 RMS=4.31D-08 Max=7.23D-07 LinEq1: Iter= 12 NonCon= 1 RMS=2.90D-08 Max=5.01D-07 LinEq1: Iter= 13 NonCon= 1 RMS=9.78D-09 Max=1.77D-07 LinEq1: Iter= 14 NonCon= 0 RMS=3.86D-09 Max=5.33D-08 Linear equations converged to 8.910D-09 8.910D-08 after 14 iterations. Angle between quadratic step and gradient= 40.56 degrees. ILin= 1 X=0.000D+00 Y=-6.854361916540D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854362195048D+02 DE=-2.79D-05 ILin= 3 X=1.414D+00 Y=-6.854362147481D+02 DE=-2.31D-05 An expanding polynomial of degree 3 produced 1.0007 Iteration 4 EE= -685.436219504760 Delta-E= -0.000027850768 Grad=8.431D-06 QCNR: CnvC1=8.43D-11 CnvC2=8.43D-10 LinEq1: Iter= 0 NonCon= 1 RMS=1.44D-07 Max=2.87D-06 LinEq1: Iter= 1 NonCon= 1 RMS=1.12D-07 Max=2.52D-06 LinEq1: Iter= 2 NonCon= 1 RMS=3.50D-08 Max=8.92D-07 LinEq1: Iter= 3 NonCon= 1 RMS=2.29D-08 Max=5.68D-07 LinEq1: Iter= 4 NonCon= 1 RMS=1.79D-08 Max=3.50D-07 LinEq1: Iter= 5 NonCon= 1 RMS=9.37D-09 Max=2.65D-07 LinEq1: Iter= 6 NonCon= 1 RMS=6.83D-09 Max=1.48D-07 LinEq1: Iter= 7 NonCon= 1 RMS=3.48D-09 Max=5.73D-08 LinEq1: Iter= 8 NonCon= 1 RMS=1.24D-09 Max=1.74D-08 LinEq1: Iter= 9 NonCon= 1 RMS=6.64D-10 Max=1.76D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.93D-10 Max=4.25D-09 LinEq1: Iter= 11 NonCon= 1 RMS=1.26D-10 Max=2.29D-09 LinEq1: Iter= 12 NonCon= 1 RMS=3.90D-11 Max=8.63D-10 LinEq1: Iter= 13 NonCon= 0 RMS=2.31D-11 Max=4.06D-10 Linear equations converged to 8.431D-11 8.431D-10 after 13 iterations. Angle between quadratic step and gradient= 54.13 degrees. ILin= 1 X=0.000D+00 Y=-6.854362195048D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854362195048D+02 DE=-5.71D-11 Iteration 5 EE= -685.436219504817 Delta-E= -0.000000000057 Grad=1.190D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.436219505 a.u. after 5 cycles Convg = 0.1190D-06 41 Fock formations. S**2 = 0.0000 -V/T = 2.6769 Leave Link 508 at Fri May 23 15:03:04 2008, MaxMem= 62914560 cpu: 426.3 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2029 LenP2D= 9644. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 15:03:13 2008, MaxMem= 62914560 cpu: 7.8 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 15:03:13 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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. Leave Link 703 at Fri May 23 15:04:01 2008, MaxMem= 62914560 cpu: 47.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.83303404D+00 5.41592293D-05-5.04564742D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002042500 0.000000452 0.015436820 2 6 -0.001162666 -0.000000189 -0.008485046 3 6 0.007491105 0.000000066 0.001960783 4 6 -0.003182748 -0.000000383 0.005348723 5 6 -0.010705419 -0.000000527 -0.000785816 6 7 0.002191939 0.000000203 -0.008117931 7 1 -0.000554781 0.000000066 -0.000167088 8 1 0.002000863 -0.000000233 -0.002757900 9 1 0.000136333 0.000000039 0.000575368 10 1 0.000679726 0.000000028 -0.000655503 11 1 0.000695629 0.000000606 -0.000246790 12 47 0.016242282 -0.000002278 0.005151100 13 47 -0.007375549 0.000001107 -0.017576212 14 47 -0.008499213 0.000001043 0.010319492 ------------------------------------------------------------------- Cartesian Forces: Max 0.017576212 RMS 0.005868746 Leave Link 716 at Fri May 23 15:04:02 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015905964 RMS 0.003166984 Search for a local minimum. Step number 30 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 Trust test= 1.27D+00 RLast= 4.01D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.01006 0.01983 0.01990 0.01996 0.01997 Eigenvalues --- 0.02084 0.02146 0.02172 0.02202 0.02244 Eigenvalues --- 0.02244 0.02747 0.03043 0.06870 0.09425 Eigenvalues --- 0.15608 0.16002 0.16024 0.16100 0.16301 Eigenvalues --- 0.21859 0.22079 0.22406 0.22993 0.35191 Eigenvalues --- 0.35247 0.35266 0.35307 0.35310 0.39453 Eigenvalues --- 0.40921 0.42167 0.44270 0.48494 0.53185 Eigenvalues --- 0.701851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.57292976D-03. Quartic linear search produced a step of 0.51665. Iteration 1 RMS(Cart)= 0.06723995 RMS(Int)= 0.00269158 Iteration 2 RMS(Cart)= 0.00212576 RMS(Int)= 0.00018053 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00018053 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66852 -0.00436 -0.00040 -0.01165 -0.01205 2.65647 R2 2.56861 -0.00043 -0.00415 0.00068 -0.00348 2.56513 R3 2.05007 -0.00009 -0.00093 -0.00105 -0.00198 2.04810 R4 2.64716 0.00337 -0.00122 0.01091 0.00969 2.65684 R5 2.04982 0.00012 -0.00023 0.00037 0.00015 2.04997 R6 2.67669 -0.00548 -0.00059 -0.01223 -0.01281 2.66388 R7 2.05285 -0.00014 0.00018 -0.00015 0.00002 2.05288 R8 2.64117 0.00280 -0.00242 0.01148 0.00906 2.65024 R9 2.04980 0.00022 0.00030 0.00026 0.00056 2.05036 R10 2.59033 -0.00512 0.00298 -0.02012 -0.01715 2.57318 R11 2.04674 0.00072 -0.00115 0.00136 0.00021 2.04695 R12 4.20730 0.00430 -0.10107 0.07585 -0.02519 4.18211 R13 8.28722 0.00408 -0.06321 0.13931 0.07636 8.36358 R14 9.69951 -0.00603 -0.10131 -0.08775 -0.18937 9.51014 R15 4.85844 0.01591 0.02765 0.10721 0.13467 4.99311 R16 5.33007 -0.00842 -0.03539 0.05940 0.02431 5.35438 A1 2.11701 0.00264 -0.00153 -0.00024 -0.00178 2.11524 A2 2.08887 0.00218 0.00315 0.01806 0.02122 2.11009 A3 2.07730 -0.00482 -0.00162 -0.01782 -0.01944 2.05786 A4 2.06829 0.00118 0.00119 0.00234 0.00353 2.07182 A5 2.08859 -0.00001 -0.00184 0.00553 0.00369 2.09228 A6 2.12631 -0.00117 0.00065 -0.00787 -0.00722 2.11909 A7 2.08895 -0.00253 -0.00010 -0.00226 -0.00235 2.08659 A8 2.10686 0.00067 0.00327 -0.00221 0.00106 2.10792 A9 2.08737 0.00186 -0.00317 0.00447 0.00130 2.08867 A10 2.08074 -0.00091 -0.00013 -0.00571 -0.00582 2.07491 A11 2.10108 0.00138 -0.00435 0.00425 -0.00010 2.10098 A12 2.10137 -0.00047 0.00448 0.00145 0.00593 2.10730 A13 2.10502 0.00456 -0.00097 0.00742 0.00645 2.11147 A14 2.13246 -0.00243 0.00548 -0.00781 -0.00234 2.13013 A15 2.04571 -0.00213 -0.00451 0.00039 -0.00412 2.04159 A16 2.10637 -0.00494 0.00153 -0.00155 -0.00003 2.10634 A17 2.00202 0.00746 0.05432 0.02178 0.07633 2.07835 A18 1.55147 0.00266 0.04855 0.01251 0.06128 1.61275 A19 2.13288 0.00201 0.05088 0.02462 0.07506 2.20794 A20 2.17480 -0.00253 -0.05585 -0.02022 -0.07630 2.09850 A21 2.62535 0.00228 -0.05009 -0.01095 -0.06125 2.56410 A22 2.04394 0.00293 -0.05242 -0.02307 -0.07503 1.96891 A23 0.13086 -0.00546 -0.00343 0.00284 -0.00127 0.12959 A24 5.13309 0.00424 -0.00057 0.05781 0.05623 5.18932 A25 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14155 0.00000 -0.00001 -0.00001 -0.00002 -3.14157 D7 -3.14150 0.00000 0.00000 -0.00001 -0.00001 -3.14151 D8 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D9 3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D10 0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00002 D11 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00008 D12 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.14159 0.00000 0.00000 -0.00001 0.00000 -3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -3.14158 0.00000 0.00001 -0.00001 0.00000 -3.14158 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 D25 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 D26 3.14154 0.00000 0.00002 0.00001 0.00003 3.14156 D27 3.14141 0.00000 0.00003 0.00002 0.00004 3.14144 D28 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D29 3.14158 0.00000 -0.00001 0.00001 0.00000 3.14158 D30 -0.00007 0.00000 0.00001 0.00002 0.00003 -0.00004 D31 -0.00020 0.00000 0.00002 0.00002 0.00004 -0.00016 D32 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.015906 0.000450 NO RMS Force 0.003167 0.000300 NO Maximum Displacement 0.248729 0.001800 NO RMS Displacement 0.066963 0.001200 NO Predicted change in Energy=-2.592287D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 15:04:05 2008, MaxMem= 62914560 cpu: 2.5 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082373 -0.000031 -0.124546 2 6 0 0.016906 0.000004 1.279673 3 6 0 1.217257 0.000026 2.011673 4 6 0 2.449326 0.000008 1.326721 5 6 0 2.444738 -0.000032 -0.075716 6 7 0 1.275008 -0.000048 -0.772762 7 1 0 1.205866 0.000054 3.097949 8 1 0 -0.820681 -0.000042 -0.723819 9 1 0 -0.947849 0.000013 1.775688 10 1 0 3.383698 0.000023 1.878244 11 1 0 3.360985 -0.000060 -0.653484 12 47 0 1.296471 -0.000054 -2.985732 13 47 0 -0.673544 0.000203 -4.746551 14 47 0 1.973737 -0.000068 -5.756569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405743 0.000000 3 C 2.418965 1.405940 0.000000 4 C 2.776443 2.432874 1.409664 0.000000 5 C 2.362869 2.780547 2.421549 1.402445 0.000000 6 N 1.357410 2.407344 2.785034 2.405587 1.361668 7 H 3.412728 2.172500 1.086336 2.164126 3.406898 8 H 1.083806 2.171527 3.411174 3.859748 3.329113 9 H 2.161538 1.084797 2.177929 3.426714 3.864886 10 H 3.861336 3.419587 2.170546 1.085002 2.167858 11 H 3.321004 3.862636 3.420326 2.179985 1.083201 12 Ag 3.108122 4.453197 4.998033 4.463891 3.128372 13 Ag 4.683411 6.065648 7.017743 6.829125 5.616082 14 Ag 5.941123 7.303279 7.804989 7.099239 5.700345 6 7 8 9 10 6 N 0.000000 7 H 3.871328 0.000000 8 H 2.096260 4.325830 0.000000 9 H 3.381670 2.527225 2.502740 0.000000 10 H 3.387389 2.496123 4.944445 4.332761 0.000000 11 H 2.089384 4.326406 4.182257 4.946406 2.531831 12 Ag 2.213075 6.084356 3.098158 5.263848 5.292900 13 Ag 4.425817 8.066497 4.025422 6.528005 7.768470 14 Ag 5.032550 8.887752 5.756505 8.079020 7.763915 11 12 13 14 11 H 0.000000 12 Ag 3.114739 0.000000 13 Ag 5.747227 2.642242 0.000000 14 Ag 5.288283 2.852407 2.833414 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag3N(1+) Framework group C1[X(C5H5Ag3N)] Deg. of freedom 36 Full point group C1 Rotational constants (GHZ): 1.0177364 0.2339821 0.1902442 Leave Link 202 at Fri May 23 15:04:07 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 674.0531660529 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 15:04:07 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 2034 LenP2D= 9650. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 898 NPtTot= 145782 NUsed= 149852 NTot= 149868 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 15:04:14 2008, MaxMem= 62914560 cpu: 5.5 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 15:04:14 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+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. Harris En= 4548.30954187402 Leave Link 401 at Fri May 23 15:04:34 2008, MaxMem= 62914560 cpu: 18.8 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 149852 LGW= 149851. Keep R1 integrals in memory in canonical form, NReq= 44955094. 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. Iteration 1 EE= -685.436658527189 Grad=5.215D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.854366585272D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-6.854380407885D+02 DE=-1.38D-03 ILin= 3 X=4.243D-01 Y=-6.854384721285D+02 DE=-1.81D-03 ILin= 4 X=6.000D-01 Y=-6.854389408797D+02 DE=-2.28D-03 ILin= 5 X=8.485D-01 Y=-6.854393212089D+02 DE=-2.66D-03 ILin= 6 X=1.200D+00 Y=-6.854392937191D+02 DE=-2.64D-03 An expanding polynomial of degree 6 produced 1.0097 Iteration 2 EE= -685.439390842224 Delta-E= -0.002732315034 Grad=1.231D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.854393908422D+02 DE= 0.00D+00 ILin= 2 X=1.010D+00 Y=-6.854391734302D+02 DE= 2.17D-04 ILin= 3 X=7.140D-01 Y=-6.854394082807D+02 DE=-1.74D-05 A contracting polynomial of degree 3 produced 0.3720 Iteration 3 EE= -685.439503032678 Delta-E= -0.000112190454 Grad=3.655D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=7.96D-05 Max=1.93D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.85D-05 Max=2.04D-03 LinEq1: Iter= 2 NonCon= 1 RMS=5.77D-05 Max=2.38D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.72D-05 Max=6.19D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.13D-05 Max=3.48D-04 LinEq1: Iter= 5 NonCon= 1 RMS=3.36D-06 Max=5.21D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.57D-06 Max=2.70D-05 LinEq1: Iter= 7 NonCon= 1 RMS=7.64D-07 Max=1.56D-05 LinEq1: Iter= 8 NonCon= 1 RMS=4.00D-07 Max=8.49D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.50D-07 Max=2.23D-06 LinEq1: Iter= 10 NonCon= 1 RMS=6.08D-08 Max=1.17D-06 LinEq1: Iter= 11 NonCon= 1 RMS=3.02D-08 Max=6.06D-07 LinEq1: Iter= 12 NonCon= 1 RMS=1.43D-08 Max=3.69D-07 LinEq1: Iter= 13 NonCon= 0 RMS=4.62D-09 Max=8.72D-08 Linear equations converged to 8.910D-09 8.910D-08 after 13 iterations. Angle between quadratic step and gradient= 44.52 degrees. ILin= 1 X=0.000D+00 Y=-6.854395030327D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854395181859D+02 DE=-1.52D-05 ILin= 3 X=1.414D+00 Y=-6.854395155926D+02 DE=-1.26D-05 An expanding polynomial of degree 3 produced 1.0004 Iteration 4 EE= -685.439518185892 Delta-E= -0.000015153214 Grad=8.270D-06 QCNR: CnvC1=8.27D-11 CnvC2=8.27D-10 LinEq1: Iter= 0 NonCon= 1 RMS=9.42D-08 Max=1.95D-06 LinEq1: Iter= 1 NonCon= 1 RMS=7.23D-08 Max=1.51D-06 LinEq1: Iter= 2 NonCon= 1 RMS=5.07D-08 Max=1.28D-06 LinEq1: Iter= 3 NonCon= 1 RMS=2.30D-08 Max=3.96D-07 LinEq1: Iter= 4 NonCon= 1 RMS=1.36D-08 Max=2.95D-07 LinEq1: Iter= 5 NonCon= 1 RMS=6.16D-09 Max=1.66D-07 LinEq1: Iter= 6 NonCon= 1 RMS=2.44D-09 Max=4.17D-08 LinEq1: Iter= 7 NonCon= 1 RMS=1.36D-09 Max=2.56D-08 LinEq1: Iter= 8 NonCon= 1 RMS=7.92D-10 Max=1.96D-08 LinEq1: Iter= 9 NonCon= 1 RMS=4.31D-10 Max=1.03D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.61D-10 Max=5.61D-09 LinEq1: Iter= 11 NonCon= 1 RMS=1.13D-10 Max=1.96D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.91D-11 Max=7.80D-10 Linear equations converged to 8.270D-11 8.270D-10 after 12 iterations. Angle between quadratic step and gradient= 63.84 degrees. ILin= 1 X=0.000D+00 Y=-6.854395181859D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854395181859D+02 DE=-2.39D-11 Iteration 5 EE= -685.439518185915 Delta-E= -0.000000000024 Grad=1.090D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.439518186 a.u. after 5 cycles Convg = 0.1090D-06 39 Fock formations. S**2 = 0.0000 -V/T = 2.6768 Leave Link 508 at Fri May 23 15:11:20 2008, MaxMem= 62914560 cpu: 404.0 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2034 LenP2D= 9650. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 15:11:28 2008, MaxMem= 62914560 cpu: 7.7 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 15:11:29 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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. Leave Link 703 at Fri May 23 15:12:17 2008, MaxMem= 62914560 cpu: 47.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.85705953D+00 5.95226567D-05-4.98504610D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000673573 0.000000533 0.009362416 2 6 -0.000920688 -0.000000049 -0.002390493 3 6 0.002032700 -0.000000007 0.001606857 4 6 -0.000186937 -0.000000059 0.001005645 5 6 -0.003546832 -0.000000551 0.005605210 6 7 0.002151565 -0.000000240 -0.009675534 7 1 -0.000994879 0.000000010 -0.000226443 8 1 0.000127072 -0.000000289 -0.001069516 9 1 0.000011600 0.000000081 0.000196298 10 1 0.000743795 -0.000000101 -0.001420272 11 1 0.001437179 0.000000576 0.000546499 12 47 0.006947904 -0.000000895 0.000732987 13 47 0.000518818 0.000000273 -0.011539303 14 47 -0.008994870 0.000000716 0.007265648 ------------------------------------------------------------------- Cartesian Forces: Max 0.011539303 RMS 0.003676765 Leave Link 716 at Fri May 23 15:12:17 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008631695 RMS 0.002025144 Search for a local minimum. Step number 31 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 30 31 Trust test= 1.27D+00 RLast= 3.11D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.01020 0.01983 0.01990 0.01996 0.01997 Eigenvalues --- 0.02086 0.02109 0.02145 0.02171 0.02201 Eigenvalues --- 0.02244 0.02244 0.02942 0.07771 0.08670 Eigenvalues --- 0.14966 0.16002 0.16010 0.16111 0.16268 Eigenvalues --- 0.20432 0.22026 0.22424 0.23057 0.35191 Eigenvalues --- 0.35246 0.35279 0.35308 0.35312 0.39255 Eigenvalues --- 0.40875 0.41870 0.43852 0.47207 0.53581 Eigenvalues --- 0.685051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.20441384D-03. Quartic linear search produced a step of 0.69818. Iteration 1 RMS(Cart)= 0.06516903 RMS(Int)= 0.00305849 Iteration 2 RMS(Cart)= 0.00217302 RMS(Int)= 0.00027659 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00027659 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65647 -0.00109 -0.00842 0.00085 -0.00758 2.64889 R2 2.56513 0.00317 -0.00243 0.00725 0.00482 2.56995 R3 2.04810 0.00049 -0.00138 0.00150 0.00012 2.04822 R4 2.65684 0.00090 0.00676 0.00023 0.00699 2.66384 R5 2.04997 0.00008 0.00010 0.00014 0.00025 2.05022 R6 2.66388 -0.00041 -0.00894 0.00251 -0.00643 2.65745 R7 2.05288 -0.00022 0.00002 -0.00049 -0.00047 2.05240 R8 2.65024 -0.00011 0.00633 -0.00072 0.00562 2.65586 R9 2.05036 -0.00008 0.00039 -0.00063 -0.00024 2.05012 R10 2.57318 0.00231 -0.01197 0.00381 -0.00816 2.56501 R11 2.04695 0.00092 0.00015 0.00236 0.00251 2.04946 R12 4.18211 0.00371 -0.01759 0.01538 -0.00222 4.17988 R13 8.36358 0.00415 0.05331 0.07210 0.12574 8.48932 R14 9.51014 -0.00396 -0.13221 -0.06787 -0.20049 9.30965 R15 4.99311 0.00708 0.09402 -0.00661 0.08714 5.08026 R16 5.35438 -0.00863 0.01697 -0.04769 -0.03027 5.32410 A1 2.11524 0.00223 -0.00124 0.00527 0.00401 2.11925 A2 2.11009 -0.00013 0.01481 -0.00314 0.01168 2.12177 A3 2.05786 -0.00210 -0.01357 -0.00213 -0.01569 2.04217 A4 2.07182 0.00070 0.00246 -0.00002 0.00243 2.07425 A5 2.09228 -0.00017 0.00258 0.00181 0.00439 2.09667 A6 2.11909 -0.00053 -0.00504 -0.00179 -0.00683 2.11226 A7 2.08659 -0.00112 -0.00164 -0.00198 -0.00362 2.08297 A8 2.10792 -0.00046 0.00074 -0.00637 -0.00564 2.10228 A9 2.08867 0.00159 0.00091 0.00836 0.00926 2.09793 A10 2.07491 0.00031 -0.00407 0.00122 -0.00283 2.07209 A11 2.10098 0.00149 -0.00007 0.00995 0.00987 2.11084 A12 2.10730 -0.00180 0.00414 -0.01117 -0.00704 2.10026 A13 2.11147 0.00267 0.00451 0.00492 0.00944 2.12091 A14 2.13013 -0.00260 -0.00163 -0.01370 -0.01533 2.11480 A15 2.04159 -0.00008 -0.00288 0.00877 0.00589 2.04748 A16 2.10634 -0.00480 -0.00002 -0.00942 -0.00944 2.09690 A17 2.07835 0.00395 0.05329 0.00372 0.05723 2.13557 A18 1.61275 0.00214 0.04278 0.02384 0.06727 1.68001 A19 2.20794 0.00129 0.05241 0.02125 0.07280 2.28074 A20 2.09850 0.00085 -0.05327 0.00570 -0.04779 2.05071 A21 2.56410 0.00265 -0.04276 -0.01442 -0.05783 2.50627 A22 1.96891 0.00351 -0.05239 -0.01184 -0.06336 1.90555 A23 0.12959 -0.00266 -0.00089 0.01754 0.01557 0.14516 A24 5.18932 0.00193 0.03926 0.00807 0.04612 5.23544 A25 3.14201 0.00000 0.00000 0.00000 -0.00001 3.14200 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14157 0.00000 -0.00001 0.00002 0.00000 -3.14157 D7 -3.14151 0.00000 -0.00001 -0.00001 -0.00002 -3.14153 D8 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00002 D11 0.00008 0.00000 -0.00001 0.00000 -0.00002 0.00006 D12 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14156 0.00000 0.00002 -0.00001 0.00000 3.14157 D27 3.14144 0.00000 0.00003 0.00002 0.00004 3.14149 D28 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D29 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D30 -0.00004 0.00000 0.00002 -0.00001 0.00001 -0.00003 D31 -0.00016 0.00000 0.00003 0.00002 0.00005 -0.00011 D32 -0.00004 0.00000 0.00000 0.00001 0.00002 -0.00002 Item Value Threshold Converged? Maximum Force 0.008632 0.000450 NO RMS Force 0.002025 0.000300 NO Maximum Displacement 0.246177 0.001800 NO RMS Displacement 0.064915 0.001200 NO Predicted change in Energy=-1.241125D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 15:12:20 2008, MaxMem= 62914560 cpu: 2.5 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041692 -0.000022 -0.086783 2 6 0 0.019316 0.000006 1.314772 3 6 0 1.243035 0.000017 2.014485 4 6 0 2.449777 0.000000 1.292440 5 6 0 2.396513 -0.000028 -0.111968 6 7 0 1.213359 -0.000038 -0.777205 7 1 0 1.256138 0.000038 3.100492 8 1 0 -0.872607 -0.000028 -0.668878 9 1 0 -0.927596 0.000017 1.844325 10 1 0 3.406206 0.000009 1.804496 11 1 0 3.302544 -0.000047 -0.708046 12 47 0 1.284768 -0.000031 -2.987951 13 47 0 -0.631852 0.000165 -4.873112 14 47 0 2.082999 -0.000064 -5.626298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401733 0.000000 3 C 2.420445 1.409641 0.000000 4 C 2.775091 2.430564 1.406263 0.000000 5 C 2.354956 2.772481 2.419156 1.405418 0.000000 6 N 1.359959 2.408756 2.791848 2.410842 1.357347 7 H 3.410806 2.172217 1.086086 2.166524 3.408865 8 H 1.083871 2.174946 3.417072 3.858109 3.316217 9 H 2.160716 1.084928 2.177290 3.422167 3.857043 10 H 3.859649 3.422112 2.173339 1.084876 2.166176 11 H 3.319507 3.856342 3.413760 2.174662 1.084528 12 Ag 3.156266 4.484952 5.002611 4.436102 3.083384 13 Ag 4.833488 6.222051 7.138221 6.892784 5.642648 14 Ag 5.903657 7.241356 7.686814 6.928453 5.523235 6 7 8 9 10 6 N 0.000000 7 H 3.877933 0.000000 8 H 2.088777 4.328938 0.000000 9 H 3.384687 2.519256 2.513804 0.000000 10 H 3.387293 2.510457 4.942248 4.333985 0.000000 11 H 2.090329 4.323510 4.175335 4.940514 2.514680 12 Ag 2.211900 6.088511 3.167391 5.314644 5.240997 13 Ag 4.492355 8.194075 4.211122 6.723943 7.803612 14 Ag 4.926457 8.765875 5.771622 8.054433 7.547687 11 12 13 14 11 H 0.000000 12 Ag 3.044567 0.000000 13 Ag 5.729506 2.688356 0.000000 14 Ag 5.067198 2.756455 2.817393 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag3N(1+) Framework group C1[X(C5H5Ag3N)] Deg. of freedom 36 Full point group C1 Rotational constants (GHZ): 1.0001464 0.2368064 0.1914714 Leave Link 202 at Fri May 23 15:12:23 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 675.4647385500 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 15:12:24 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 2032 LenP2D= 9645. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 898 NPtTot= 145782 NUsed= 149852 NTot= 149868 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 15:12:30 2008, MaxMem= 62914560 cpu: 5.5 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 15:12:31 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+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. Harris En= 4546.22426272433 Leave Link 401 at Fri May 23 15:12:50 2008, MaxMem= 62914560 cpu: 18.8 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 149852 LGW= 149851. Keep R1 integrals in memory in canonical form, NReq= 44955094. 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. Iteration 1 EE= -685.438608897456 Grad=4.790D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.854386088975D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-6.854398015805D+02 DE=-1.19D-03 ILin= 3 X=4.243D-01 Y=-6.854401773976D+02 DE=-1.57D-03 ILin= 4 X=6.000D-01 Y=-6.854405906161D+02 DE=-1.98D-03 ILin= 5 X=8.485D-01 Y=-6.854409383575D+02 DE=-2.33D-03 ILin= 6 X=1.200D+00 Y=-6.854409565776D+02 DE=-2.35D-03 ILin= 7 X=1.697D+00 Y=-6.854400344573D+02 DE=-1.43D-03 An expanding polynomial of degree 7 produced 1.0358 Iteration 2 EE= -685.441017140788 Delta-E= -0.002408243333 Grad=8.869D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=2.67D-04 Max=9.59D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.40D-04 Max=3.73D-03 LinEq1: Iter= 2 NonCon= 1 RMS=9.31D-05 Max=2.88D-03 LinEq1: Iter= 3 NonCon= 1 RMS=4.22D-05 Max=1.17D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.48D-05 Max=4.79D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.40D-05 Max=2.74D-04 LinEq1: Iter= 6 NonCon= 1 RMS=7.22D-06 Max=1.40D-04 LinEq1: Iter= 7 NonCon= 1 RMS=4.61D-06 Max=1.12D-04 LinEq1: Iter= 8 NonCon= 1 RMS=9.13D-07 Max=2.47D-05 LinEq1: Iter= 9 NonCon= 1 RMS=3.49D-07 Max=7.98D-06 LinEq1: Iter= 10 NonCon= 1 RMS=2.05D-07 Max=3.63D-06 LinEq1: Iter= 11 NonCon= 1 RMS=7.69D-08 Max=1.96D-06 LinEq1: Iter= 12 NonCon= 1 RMS=2.78D-08 Max=4.83D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.86D-08 Max=3.25D-07 LinEq1: Iter= 14 NonCon= 1 RMS=5.96D-09 Max=1.24D-07 LinEq1: Iter= 15 NonCon= 0 RMS=2.43D-09 Max=3.37D-08 Linear equations converged to 8.910D-09 8.910D-08 after 15 iterations. Angle between quadratic step and gradient= 44.07 degrees. ILin= 1 X=0.000D+00 Y=-6.854410171408D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854410904666D+02 DE=-7.33D-05 ILin= 3 X=1.414D+00 Y=-6.854410779201D+02 DE=-6.08D-05 An expanding polynomial of degree 3 produced 1.0004 Iteration 3 EE= -685.441090466632 Delta-E= -0.000073325843 Grad=2.057D-05 QCNR: CnvC1=2.06D-10 CnvC2=2.06D-09 LinEq1: Iter= 0 NonCon= 1 RMS=6.30D-07 Max=1.73D-05 LinEq1: Iter= 1 NonCon= 1 RMS=3.27D-07 Max=6.64D-06 LinEq1: Iter= 2 NonCon= 1 RMS=1.77D-07 Max=3.97D-06 LinEq1: Iter= 3 NonCon= 1 RMS=1.15D-07 Max=2.55D-06 LinEq1: Iter= 4 NonCon= 1 RMS=6.17D-08 Max=1.31D-06 LinEq1: Iter= 5 NonCon= 1 RMS=5.00D-08 Max=9.13D-07 LinEq1: Iter= 6 NonCon= 1 RMS=2.62D-08 Max=5.98D-07 LinEq1: Iter= 7 NonCon= 1 RMS=1.24D-08 Max=2.48D-07 LinEq1: Iter= 8 NonCon= 1 RMS=5.90D-09 Max=1.58D-07 LinEq1: Iter= 9 NonCon= 1 RMS=3.16D-09 Max=9.63D-08 LinEq1: Iter= 10 NonCon= 1 RMS=1.27D-09 Max=1.93D-08 LinEq1: Iter= 11 NonCon= 1 RMS=5.07D-10 Max=1.16D-08 LinEq1: Iter= 12 NonCon= 1 RMS=1.94D-10 Max=3.14D-09 LinEq1: Iter= 13 NonCon= 1 RMS=1.47D-10 Max=3.88D-09 LinEq1: Iter= 14 NonCon= 0 RMS=3.81D-11 Max=8.14D-10 Linear equations converged to 2.057D-10 2.057D-09 after 14 iterations. Angle between quadratic step and gradient= 36.52 degrees. ILin= 1 X=0.000D+00 Y=-6.854410904666D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854410904675D+02 DE=-9.00D-10 Iteration 4 EE= -685.441090467532 Delta-E= -0.000000000900 Grad=2.986D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.441090468 a.u. after 4 cycles Convg = 0.2986D-06 41 Fock formations. S**2 = 0.0000 -V/T = 2.6768 Leave Link 508 at Fri May 23 15:20:00 2008, MaxMem= 62914560 cpu: 428.0 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2032 LenP2D= 9645. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 15:20:08 2008, MaxMem= 62914560 cpu: 7.8 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 15:20:09 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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. Leave Link 703 at Fri May 23 15:20:57 2008, MaxMem= 62914560 cpu: 47.2 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.86934378D+00 5.32732986D-05-4.97784188D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000304666 0.000000245 0.002872460 2 6 0.000438083 -0.000000144 0.001158591 3 6 -0.001286615 0.000000019 0.000961163 4 6 0.000469273 0.000000061 -0.001860391 5 6 0.002143538 -0.000000435 0.008606522 6 7 0.000902768 0.000000262 -0.007415627 7 1 -0.000379555 -0.000000001 -0.000074135 8 1 -0.000699436 -0.000000190 0.000286359 9 1 -0.000167509 0.000000047 -0.000382479 10 1 0.000375222 -0.000000089 -0.000792524 11 1 0.000523685 0.000000252 0.000247205 12 47 0.001313230 -0.000000464 0.002739069 13 47 0.003247247 -0.000000164 -0.007744912 14 47 -0.007184597 0.000000601 0.001398699 ------------------------------------------------------------------- Cartesian Forces: Max 0.008606522 RMS 0.002609240 Leave Link 716 at Fri May 23 15:20:58 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007155777 RMS 0.001540870 Search for a local minimum. Step number 32 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 31 32 Trust test= 1.27D+00 RLast= 3.02D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.01152 0.01361 0.01983 0.01990 0.01996 Eigenvalues --- 0.01997 0.02086 0.02146 0.02170 0.02200 Eigenvalues --- 0.02244 0.02244 0.02933 0.07807 0.10287 Eigenvalues --- 0.14986 0.15980 0.16003 0.16108 0.16198 Eigenvalues --- 0.19152 0.22029 0.22285 0.23758 0.35191 Eigenvalues --- 0.35250 0.35273 0.35309 0.35311 0.39284 Eigenvalues --- 0.40941 0.41924 0.43625 0.46745 0.53353 Eigenvalues --- 0.651191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.42224385D-03. Quartic linear search produced a step of 0.29154. Iteration 1 RMS(Cart)= 0.05688888 RMS(Int)= 0.00434283 Iteration 2 RMS(Cart)= 0.00689963 RMS(Int)= 0.00028560 Iteration 3 RMS(Cart)= 0.00003515 RMS(Int)= 0.00028209 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00028209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64889 0.00065 -0.00221 -0.00150 -0.00371 2.64518 R2 2.56995 0.00269 0.00140 0.00378 0.00518 2.57513 R3 2.04822 0.00043 0.00004 0.00031 0.00034 2.04856 R4 2.66384 -0.00074 0.00204 0.00175 0.00378 2.66761 R5 2.05022 -0.00004 0.00007 -0.00010 -0.00003 2.05019 R6 2.65745 0.00129 -0.00187 -0.00206 -0.00393 2.65352 R7 2.05240 -0.00008 -0.00014 -0.00009 -0.00023 2.05218 R8 2.65586 -0.00163 0.00164 0.00136 0.00301 2.65886 R9 2.05012 -0.00004 -0.00007 -0.00007 -0.00014 2.04998 R10 2.56501 0.00583 -0.00238 0.00040 -0.00198 2.56304 R11 2.04946 0.00030 0.00073 0.00098 0.00171 2.05117 R12 4.17988 -0.00079 -0.00065 0.01620 0.01638 4.19627 R13 8.48932 0.00444 0.03666 0.20032 0.23611 8.72543 R14 9.30965 0.00033 -0.05845 0.09184 0.03332 9.34298 R15 5.08026 0.00265 0.02541 0.05017 0.07659 5.15685 R16 5.32410 -0.00716 -0.00883 -0.05757 -0.06650 5.25761 A1 2.11925 0.00135 0.00117 0.00320 0.00437 2.12361 A2 2.12177 -0.00131 0.00341 0.00007 0.00348 2.12525 A3 2.04217 -0.00004 -0.00458 -0.00327 -0.00784 2.03432 A4 2.07425 0.00065 0.00071 0.00223 0.00293 2.07718 A5 2.09667 -0.00074 0.00128 -0.00056 0.00073 2.09740 A6 2.11226 0.00009 -0.00199 -0.00167 -0.00366 2.10860 A7 2.08297 -0.00034 -0.00106 -0.00305 -0.00411 2.07886 A8 2.10228 -0.00021 -0.00164 -0.00255 -0.00420 2.09809 A9 2.09793 0.00055 0.00270 0.00560 0.00830 2.10623 A10 2.07209 0.00077 -0.00082 -0.00015 -0.00097 2.07112 A11 2.11084 0.00052 0.00288 0.00653 0.00941 2.12025 A12 2.10026 -0.00129 -0.00205 -0.00638 -0.00844 2.09182 A13 2.12091 0.00109 0.00275 0.00601 0.00878 2.12969 A14 2.11480 -0.00105 -0.00447 -0.00875 -0.01322 2.10157 A15 2.04748 -0.00004 0.00172 0.00274 0.00445 2.05193 A16 2.09690 -0.00351 -0.00275 -0.00824 -0.01099 2.08591 A17 2.13557 0.00067 0.01668 0.01201 0.02791 2.16349 A18 1.68001 0.00133 0.01961 0.05288 0.07311 1.75312 A19 2.28074 0.00038 0.02122 0.03765 0.05903 2.33977 A20 2.05071 0.00284 -0.01393 -0.00377 -0.01692 2.03379 A21 2.50627 0.00218 -0.01686 -0.04464 -0.06211 2.44416 A22 1.90555 0.00313 -0.01847 -0.02940 -0.04804 1.85750 A23 0.14516 -0.00029 0.00454 0.02563 0.03112 0.17629 A24 5.23544 -0.00075 0.01345 -0.02462 -0.01178 5.22366 A25 3.14200 0.00000 0.00000 -0.00002 -0.00002 3.14198 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D4 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14156 D7 -3.14153 0.00000 0.00000 -0.00001 -0.00002 -3.14155 D8 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D9 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D10 0.00002 0.00000 0.00000 0.00001 0.00001 0.00004 D11 0.00006 0.00000 0.00000 -0.00001 -0.00002 0.00004 D12 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 D27 3.14149 0.00000 0.00001 0.00004 0.00005 3.14153 D28 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D31 -0.00011 0.00000 0.00001 0.00004 0.00005 -0.00006 D32 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.007156 0.000450 NO RMS Force 0.001541 0.000300 NO Maximum Displacement 0.339980 0.001800 NO RMS Displacement 0.063012 0.001200 NO Predicted change in Energy=-8.509713D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 15:21:01 2008, MaxMem= 62914560 cpu: 2.6 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009650 -0.000010 -0.039461 2 6 0 0.025163 0.000007 1.360222 3 6 0 1.267159 0.000008 2.031173 4 6 0 2.451288 -0.000009 1.276478 5 6 0 2.356941 -0.000023 -0.127364 6 7 0 1.161373 -0.000022 -0.767807 7 1 0 1.301890 0.000020 3.116582 8 1 0 -0.918269 -0.000015 -0.599942 9 1 0 -0.906664 0.000018 1.915861 10 1 0 3.426238 -0.000010 1.752154 11 1 0 3.254081 -0.000035 -0.738347 12 47 0 1.225292 0.000017 -2.987457 13 47 0 -0.558041 0.000118 -5.053021 14 47 0 2.168190 -0.000070 -5.608299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399769 0.000000 3 C 2.422572 1.411641 0.000000 4 C 2.773679 2.427570 1.404181 0.000000 5 C 2.348936 2.765881 2.418037 1.407009 0.000000 6 N 1.362700 2.412360 2.800978 2.417226 1.356300 7 H 3.410351 2.171366 1.085965 2.169585 3.411205 8 H 1.084053 2.175387 3.420360 3.856795 3.309128 9 H 2.159379 1.084913 2.176880 3.418282 3.850440 10 H 3.857844 3.423583 2.177033 1.084802 2.162403 11 H 3.318852 3.850962 3.408534 2.168870 1.085432 12 Ag 3.188803 4.510279 5.018804 4.436689 3.075835 13 Ag 5.045598 6.439706 7.315542 7.008468 5.723566 14 Ag 5.972541 7.290600 7.692424 6.890595 5.484184 6 7 8 9 10 6 N 0.000000 7 H 3.886930 0.000000 8 H 2.086405 4.329163 0.000000 9 H 3.388045 2.513850 2.515830 0.000000 10 H 3.388188 2.524781 4.940354 4.335994 0.000000 11 H 2.092916 4.321057 4.174645 4.935243 2.496444 12 Ag 2.220570 6.104519 3.208594 5.346752 5.225713 13 Ag 4.617298 8.378649 4.467625 6.977597 7.885739 14 Ag 4.944092 8.767783 5.883015 8.128205 7.467192 11 12 13 14 11 H 0.000000 12 Ag 3.028941 0.000000 13 Ag 5.757489 2.728888 0.000000 14 Ag 4.989548 2.785296 2.782206 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag3N(1+) Framework group C1[X(C5H5Ag3N)] Deg. of freedom 36 Full point group C1 Rotational constants (GHZ): 1.0156057 0.2306580 0.1879679 Leave Link 202 at Fri May 23 15:21:03 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 671.9778573368 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 15:21:04 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 2030 LenP2D= 9621. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 898 NPtTot= 145782 NUsed= 149852 NTot= 149868 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 15:21:10 2008, MaxMem= 62914560 cpu: 5.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 15:21:10 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+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. Harris En= 4549.44219575133 Leave Link 401 at Fri May 23 15:21:30 2008, MaxMem= 62914560 cpu: 18.7 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 149852 LGW= 149851. Keep R1 integrals in memory in canonical form, NReq= 44955094. 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. Iteration 1 EE= -685.440376222364 Grad=4.192D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.854403762224D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-6.854412999031D+02 DE=-9.24D-04 ILin= 3 X=4.243D-01 Y=-6.854415946949D+02 DE=-1.22D-03 ILin= 4 X=6.000D-01 Y=-6.854419237906D+02 DE=-1.55D-03 ILin= 5 X=8.485D-01 Y=-6.854422136082D+02 DE=-1.84D-03 ILin= 6 X=1.200D+00 Y=-6.854422723178D+02 DE=-1.90D-03 ILin= 7 X=1.697D+00 Y=-6.854416531339D+02 DE=-1.28D-03 An expanding polynomial of degree 7 produced 1.0744 Iteration 2 EE= -685.442298574682 Delta-E= -0.001922352318 Grad=5.544D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=1.36D-04 Max=4.94D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.81D-05 Max=2.27D-03 LinEq1: Iter= 2 NonCon= 1 RMS=4.46D-05 Max=9.56D-04 LinEq1: Iter= 3 NonCon= 1 RMS=3.83D-05 Max=1.61D-03 LinEq1: Iter= 4 NonCon= 1 RMS=1.74D-05 Max=3.73D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.06D-05 Max=2.01D-04 LinEq1: Iter= 6 NonCon= 1 RMS=2.97D-06 Max=6.01D-05 LinEq1: Iter= 7 NonCon= 1 RMS=1.87D-06 Max=3.12D-05 LinEq1: Iter= 8 NonCon= 1 RMS=6.42D-07 Max=1.33D-05 LinEq1: Iter= 9 NonCon= 1 RMS=2.97D-07 Max=3.27D-06 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-07 Max=1.48D-06 LinEq1: Iter= 11 NonCon= 1 RMS=6.55D-08 Max=1.23D-06 LinEq1: Iter= 12 NonCon= 1 RMS=2.77D-08 Max=3.62D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.39D-08 Max=2.48D-07 LinEq1: Iter= 14 NonCon= 1 RMS=5.37D-09 Max=1.57D-07 LinEq1: Iter= 15 NonCon= 0 RMS=2.83D-09 Max=4.21D-08 Linear equations converged to 8.910D-09 8.910D-08 after 15 iterations. Angle between quadratic step and gradient= 48.06 degrees. ILin= 1 X=0.000D+00 Y=-6.854422985747D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854423215719D+02 DE=-2.30D-05 ILin= 3 X=1.414D+00 Y=-6.854423176197D+02 DE=-1.90D-05 An expanding polynomial of degree 3 produced 0.9998 Iteration 3 EE= -685.442321571901 Delta-E= -0.000022997219 Grad=7.478D-06 QCNR: CnvC1=7.48D-11 CnvC2=7.48D-10 LinEq1: Iter= 0 NonCon= 1 RMS=2.05D-07 Max=5.10D-06 LinEq1: Iter= 1 NonCon= 1 RMS=1.47D-07 Max=3.77D-06 LinEq1: Iter= 2 NonCon= 1 RMS=6.67D-08 Max=1.43D-06 LinEq1: Iter= 3 NonCon= 1 RMS=3.87D-08 Max=9.34D-07 LinEq1: Iter= 4 NonCon= 1 RMS=2.52D-08 Max=5.76D-07 LinEq1: Iter= 5 NonCon= 1 RMS=1.33D-08 Max=3.42D-07 LinEq1: Iter= 6 NonCon= 1 RMS=7.59D-09 Max=2.47D-07 LinEq1: Iter= 7 NonCon= 1 RMS=4.46D-09 Max=8.46D-08 LinEq1: Iter= 8 NonCon= 1 RMS=1.79D-09 Max=5.24D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.07D-09 Max=1.79D-08 LinEq1: Iter= 10 NonCon= 1 RMS=3.82D-10 Max=7.11D-09 LinEq1: Iter= 11 NonCon= 1 RMS=1.61D-10 Max=2.69D-09 LinEq1: Iter= 12 NonCon= 1 RMS=9.76D-11 Max=1.90D-09 LinEq1: Iter= 13 NonCon= 0 RMS=3.67D-11 Max=5.89D-10 Linear equations converged to 7.478D-11 7.478D-10 after 13 iterations. Angle between quadratic step and gradient= 42.41 degrees. ILin= 1 X=0.000D+00 Y=-6.854423215719D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854423215720D+02 DE=-9.80D-11 Iteration 4 EE= -685.442321571999 Delta-E= -0.000000000098 Grad=1.162D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.442321572 a.u. after 4 cycles Convg = 0.1162D-06 40 Fock formations. S**2 = 0.0000 -V/T = 2.6768 Leave Link 508 at Fri May 23 15:28:27 2008, MaxMem= 62914560 cpu: 415.1 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2030 LenP2D= 9621. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 15:28:35 2008, MaxMem= 62914560 cpu: 7.8 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 15:28:39 2008, MaxMem= 62914560 cpu: 0.7 (Enter /usr/local/gaussian/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. Leave Link 703 at Fri May 23 15:29:27 2008, MaxMem= 62914560 cpu: 46.6 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.93373462D+00 3.21444041D-05-5.04069360D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073356 0.000000065 -0.001236295 2 6 0.001334748 -0.000000287 0.002819917 3 6 -0.003349355 -0.000000044 0.000594999 4 6 0.000682566 0.000000025 -0.003729057 5 6 0.005486332 -0.000000090 0.008664831 6 7 0.000276358 0.000000391 -0.005002851 7 1 0.000195586 0.000000043 -0.000035947 8 1 -0.000948615 0.000000138 0.000914729 9 1 -0.000336604 0.000000003 -0.000641774 10 1 0.000014765 -0.000000034 -0.000078561 11 1 -0.000333737 0.000000057 -0.000220619 12 47 -0.000978311 -0.000000561 0.000283177 13 47 0.004326129 -0.000000244 -0.004456360 14 47 -0.006296505 0.000000540 0.002123808 ------------------------------------------------------------------- Cartesian Forces: Max 0.008664831 RMS 0.002457890 Leave Link 716 at Fri May 23 15:29:27 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006509037 RMS 0.001377099 Search for a local minimum. Step number 33 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 31 32 33 Trust test= 1.45D+00 RLast= 2.92D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00634 0.01354 0.01983 0.01990 0.01996 Eigenvalues --- 0.01997 0.02086 0.02146 0.02171 0.02199 Eigenvalues --- 0.02244 0.02244 0.02983 0.07671 0.10507 Eigenvalues --- 0.15902 0.15990 0.16013 0.16153 0.17123 Eigenvalues --- 0.19736 0.22088 0.22276 0.24269 0.35191 Eigenvalues --- 0.35256 0.35293 0.35310 0.35314 0.39512 Eigenvalues --- 0.41016 0.42660 0.43671 0.46275 0.52971 Eigenvalues --- 0.609911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.09199460D-03. Quartic linear search produced a step of 1.08446. Iteration 1 RMS(Cart)= 0.07771808 RMS(Int)= 0.01862787 Iteration 2 RMS(Cart)= 0.02691259 RMS(Int)= 0.00180212 Iteration 3 RMS(Cart)= 0.00062149 RMS(Int)= 0.00167114 Iteration 4 RMS(Cart)= 0.00000652 RMS(Int)= 0.00167114 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00167114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64518 0.00127 -0.00402 0.00312 -0.00091 2.64427 R2 2.57513 0.00172 0.00562 0.00114 0.00677 2.58190 R3 2.04856 0.00034 0.00037 0.00083 0.00120 2.04977 R4 2.66761 -0.00167 0.00410 -0.00394 0.00014 2.66776 R5 2.05019 -0.00004 -0.00003 -0.00006 -0.00009 2.05010 R6 2.65352 0.00225 -0.00427 0.00395 -0.00033 2.65319 R7 2.05218 -0.00003 -0.00025 0.00003 -0.00022 2.05196 R8 2.65886 -0.00241 0.00326 -0.00395 -0.00069 2.65817 R9 2.04998 -0.00002 -0.00015 0.00000 -0.00016 2.04982 R10 2.56304 0.00651 -0.00215 0.00876 0.00663 2.56966 R11 2.05117 -0.00015 0.00185 -0.00077 0.00109 2.05225 R12 4.19627 -0.00011 0.01777 0.01069 0.03453 4.23080 R13 8.72543 0.00349 0.25605 0.12288 0.37310 9.09852 R14 9.34298 -0.00113 0.03614 -0.12117 -0.08557 9.25741 R15 5.15685 0.00017 0.08306 -0.00490 0.08489 5.24175 R16 5.25761 -0.00591 -0.07211 -0.06697 -0.13965 5.11796 A1 2.12361 0.00067 0.00473 0.00201 0.00675 2.13036 A2 2.12525 -0.00164 0.00377 -0.00914 -0.00537 2.11987 A3 2.03432 0.00097 -0.00851 0.00713 -0.00138 2.03295 A4 2.07718 0.00032 0.00318 -0.00022 0.00294 2.08012 A5 2.09740 -0.00090 0.00079 -0.00434 -0.00354 2.09386 A6 2.10860 0.00057 -0.00397 0.00456 0.00060 2.10920 A7 2.07886 0.00020 -0.00445 -0.00053 -0.00501 2.07386 A8 2.09809 0.00011 -0.00455 0.00178 -0.00275 2.09533 A9 2.10623 -0.00031 0.00900 -0.00125 0.00776 2.11400 A10 2.07112 0.00094 -0.00105 0.00296 0.00190 2.07302 A11 2.12025 -0.00038 0.01020 -0.00151 0.00869 2.12894 A12 2.09182 -0.00056 -0.00915 -0.00145 -0.01059 2.08123 A13 2.12969 -0.00029 0.00952 -0.00162 0.00791 2.13760 A14 2.10157 0.00053 -0.01434 0.00355 -0.01080 2.09078 A15 2.05193 -0.00024 0.00482 -0.00193 0.00288 2.05481 A16 2.08591 -0.00185 -0.01192 -0.00259 -0.01449 2.07142 A17 2.16349 -0.00099 0.03027 -0.01242 0.01397 2.17745 A18 1.75312 0.00015 0.07928 0.02755 0.10962 1.86274 A19 2.33977 -0.00056 0.06402 0.02275 0.08784 2.42761 A20 2.03379 0.00284 -0.01835 0.01501 0.00053 2.03432 A21 2.44416 0.00170 -0.06736 -0.02497 -0.09513 2.34902 A22 1.85750 0.00241 -0.05210 -0.02017 -0.07335 1.78416 A23 0.17629 0.00042 0.03375 0.03518 0.07387 0.25016 A24 5.22366 -0.00056 -0.01277 0.01046 -0.00614 5.21752 A25 3.14198 0.00000 -0.00002 0.00000 -0.00003 3.14195 D1 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14158 D4 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D5 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 D6 -3.14156 0.00000 0.00001 -0.00004 -0.00003 -3.14159 D7 -3.14155 0.00000 -0.00002 -0.00001 -0.00003 -3.14158 D8 -3.14159 0.00000 -0.00002 0.00001 0.00000 -3.14159 D9 -3.14159 0.00000 0.00001 0.00000 0.00001 -3.14158 D10 0.00004 0.00000 0.00001 -0.00004 -0.00003 0.00001 D11 0.00004 0.00000 -0.00002 0.00000 -0.00003 0.00002 D12 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14156 0.00000 -0.00001 0.00004 0.00003 3.14159 D27 3.14153 0.00000 0.00005 0.00001 0.00005 3.14159 D28 3.14159 0.00000 0.00002 -0.00001 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00000 D31 -0.00006 0.00000 0.00006 0.00001 0.00006 0.00000 D32 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.006509 0.000450 NO RMS Force 0.001377 0.000300 NO Maximum Displacement 0.524531 0.001800 NO RMS Displacement 0.101175 0.001200 NO Predicted change in Energy=-9.941213D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 15:29:31 2008, MaxMem= 62914560 cpu: 2.8 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032138 0.000012 0.025422 2 6 0 0.038188 0.000015 1.422942 3 6 0 1.303760 -0.000001 2.048460 4 6 0 2.455602 -0.000021 1.245653 5 6 0 2.306113 -0.000018 -0.153025 6 7 0 1.087852 0.000000 -0.757107 7 1 0 1.374825 0.000002 3.131981 8 1 0 -0.984668 0.000012 -0.493463 9 1 0 -0.873198 0.000028 2.011424 10 1 0 3.453016 -0.000037 1.672012 11 1 0 3.185898 -0.000027 -0.789726 12 47 0 1.080704 0.000003 -2.995936 13 47 0 -0.417101 0.000044 -5.330591 14 47 0 2.285438 -0.000016 -5.507276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399289 0.000000 3 C 2.424316 1.411717 0.000000 4 C 2.770887 2.423907 1.404009 0.000000 5 C 2.345050 2.761731 2.418936 1.406644 0.000000 6 N 1.366283 2.419589 2.813862 2.425239 1.359806 7 H 3.410316 2.169657 1.085849 2.174008 3.414464 8 H 1.084691 2.172290 3.420274 3.854864 3.308343 9 H 2.156754 1.084866 2.177272 3.415745 3.846148 10 H 3.854550 3.423900 2.181976 1.084720 2.155492 11 H 3.319672 3.847594 3.405546 2.162429 1.086006 12 Ag 3.219785 4.540190 5.049325 4.458858 3.095766 13 Ag 5.369829 6.768862 7.577054 7.176309 5.850050 14 Ag 5.998492 7.285470 7.619242 6.755073 5.354291 6 7 8 9 10 6 N 0.000000 7 H 3.899661 0.000000 8 H 2.089221 4.325627 0.000000 9 H 3.392710 2.511823 2.507366 0.000000 10 H 3.390371 2.539762 4.937846 4.339508 0.000000 11 H 2.098299 4.319695 4.181075 4.931805 2.476187 12 Ag 2.238840 6.134971 3.244708 5.375070 5.236182 13 Ag 4.814732 8.650209 4.870312 7.356168 8.000891 14 Ag 4.898808 8.687116 5.985976 8.155234 7.273611 11 12 13 14 11 H 0.000000 12 Ag 3.049460 0.000000 13 Ag 5.796642 2.773813 0.000000 14 Ag 4.802720 2.785357 2.708308 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag3N(1+) Framework group C1[X(C5H5Ag3N)] Deg. of freedom 36 Full point group C1 Rotational constants (GHZ): 1.0560515 0.2241615 0.1849115 Leave Link 202 at Fri May 23 15:29:38 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 669.5613042786 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 15:29:39 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 2028 LenP2D= 9583. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 898 NPtTot= 145782 NUsed= 149852 NTot= 149868 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 15:29:45 2008, MaxMem= 62914560 cpu: 5.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 15:29:46 2008, MaxMem= 62914560 cpu: 0.7 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+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. Harris En= 4550.58019991348 Leave Link 401 at Fri May 23 15:30:08 2008, MaxMem= 62914560 cpu: 18.6 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 149852 LGW= 149851. Keep R1 integrals in memory in canonical form, NReq= 44955094. 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. Iteration 1 EE= -685.438559957159 Grad=6.454D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.854385599572D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-6.854409128242D+02 DE=-2.35D-03 ILin= 3 X=4.243D-01 Y=-6.854416642065D+02 DE=-3.10D-03 ILin= 4 X=6.000D-01 Y=-6.854425033919D+02 DE=-3.94D-03 ILin= 5 X=8.485D-01 Y=-6.854432429024D+02 DE=-4.68D-03 ILin= 6 X=1.200D+00 Y=-6.854433929603D+02 DE=-4.83D-03 ILin= 7 X=1.697D+00 Y=-6.854418100798D+02 DE=-3.25D-03 An expanding polynomial of degree 7 produced 1.0745 Iteration 2 EE= -685.443459943354 Delta-E= -0.004899986195 Grad=1.023D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.854434599434D+02 DE= 0.00D+00 ILin= 2 X=1.075D+00 Y=-6.854433168612D+02 DE= 1.43D-04 ILin= 3 X=7.598D-01 Y=-6.854434574038D+02 DE= 2.54D-06 ILin= 4 X=5.373D-01 Y=-6.854435074877D+02 DE=-4.75D-05 A contracting polynomial of degree 4 produced 0.3758 Iteration 3 EE= -685.443518247089 Delta-E= -0.000058303735 Grad=2.717D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=6.67D-05 Max=1.86D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.09D-05 Max=2.12D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.06D-05 Max=8.47D-04 LinEq1: Iter= 3 NonCon= 1 RMS=1.58D-05 Max=4.57D-04 LinEq1: Iter= 4 NonCon= 1 RMS=7.47D-06 Max=1.89D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.36D-06 Max=8.64D-05 LinEq1: Iter= 6 NonCon= 1 RMS=2.20D-06 Max=6.29D-05 LinEq1: Iter= 7 NonCon= 1 RMS=9.56D-07 Max=1.92D-05 LinEq1: Iter= 8 NonCon= 1 RMS=4.24D-07 Max=7.00D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.56D-07 Max=2.14D-06 LinEq1: Iter= 10 NonCon= 1 RMS=7.95D-08 Max=1.55D-06 LinEq1: Iter= 11 NonCon= 1 RMS=3.48D-08 Max=6.00D-07 LinEq1: Iter= 12 NonCon= 1 RMS=1.38D-08 Max=2.09D-07 LinEq1: Iter= 13 NonCon= 1 RMS=4.02D-09 Max=1.17D-07 LinEq1: Iter= 14 NonCon= 0 RMS=2.05D-09 Max=3.34D-08 Linear equations converged to 8.910D-09 8.910D-08 after 14 iterations. Angle between quadratic step and gradient= 51.27 degrees. ILin= 1 X=0.000D+00 Y=-6.854435182471D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854435280028D+02 DE=-9.76D-06 ILin= 3 X=1.414D+00 Y=-6.854435263286D+02 DE=-8.08D-06 An expanding polynomial of degree 3 produced 1.0000 Iteration 4 EE= -685.443528002813 Delta-E= -0.000009755724 Grad=7.575D-06 QCNR: CnvC1=7.58D-11 CnvC2=7.58D-10 LinEq1: Iter= 0 NonCon= 1 RMS=1.26D-07 Max=3.36D-06 LinEq1: Iter= 1 NonCon= 1 RMS=9.50D-08 Max=3.50D-06 LinEq1: Iter= 2 NonCon= 1 RMS=6.61D-08 Max=1.80D-06 LinEq1: Iter= 3 NonCon= 1 RMS=2.37D-08 Max=3.77D-07 LinEq1: Iter= 4 NonCon= 1 RMS=1.56D-08 Max=2.90D-07 LinEq1: Iter= 5 NonCon= 1 RMS=5.66D-09 Max=1.74D-07 LinEq1: Iter= 6 NonCon= 1 RMS=1.95D-09 Max=3.75D-08 LinEq1: Iter= 7 NonCon= 1 RMS=1.09D-09 Max=2.92D-08 LinEq1: Iter= 8 NonCon= 1 RMS=6.97D-10 Max=2.06D-08 LinEq1: Iter= 9 NonCon= 1 RMS=3.13D-10 Max=5.63D-09 LinEq1: Iter= 10 NonCon= 1 RMS=1.66D-10 Max=4.43D-09 LinEq1: Iter= 11 NonCon= 1 RMS=7.43D-11 Max=1.33D-09 LinEq1: Iter= 12 NonCon= 0 RMS=2.02D-11 Max=3.61D-10 Linear equations converged to 7.575D-11 7.575D-10 after 12 iterations. Angle between quadratic step and gradient= 60.43 degrees. ILin= 1 X=0.000D+00 Y=-6.854435280028D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854435280028D+02 DE=-3.16D-11 Iteration 5 EE= -685.443528002845 Delta-E= -0.000000000032 Grad=9.045D-08 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.443528003 a.u. after 5 cycles Convg = 0.9045D-07 42 Fock formations. S**2 = 0.0000 -V/T = 2.6769 Leave Link 508 at Fri May 23 15:37:18 2008, MaxMem= 62914560 cpu: 428.3 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2028 LenP2D= 9583. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 15:37:27 2008, MaxMem= 62914560 cpu: 7.8 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 15:37:27 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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. Leave Link 703 at Fri May 23 15:38:14 2008, MaxMem= 62914560 cpu: 45.9 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.01494629D+00 1.04434217D-05-5.11861572D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000334213 -0.000000266 -0.004545545 2 6 0.001760295 -0.000000084 0.002901181 3 6 -0.003801827 0.000000022 0.000139473 4 6 0.000398829 0.000000070 -0.004002746 5 6 0.005189922 0.000000504 0.005391048 6 7 0.000684849 -0.000000661 -0.001009976 7 1 0.000796343 -0.000000049 -0.000041486 8 1 -0.000475962 0.000000536 0.000844061 9 1 -0.000348755 -0.000000057 -0.000549796 10 1 -0.000294268 0.000000046 0.000831363 11 1 -0.001197474 -0.000000116 -0.000814301 12 47 -0.002140001 0.000000049 0.000914661 13 47 0.001534665 -0.000000021 -0.000630112 14 47 -0.001772403 0.000000026 0.000572175 ------------------------------------------------------------------- Cartesian Forces: Max 0.005391048 RMS 0.001805693 Leave Link 716 at Fri May 23 15:38:15 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003477430 RMS 0.000949904 Search for a local minimum. Step number 34 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 Trust test= 1.21D+00 RLast= 4.64D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00615 0.01370 0.01983 0.01990 0.01996 Eigenvalues --- 0.01997 0.02086 0.02146 0.02171 0.02198 Eigenvalues --- 0.02244 0.02244 0.03002 0.06947 0.10680 Eigenvalues --- 0.15909 0.16001 0.16053 0.16175 0.16895 Eigenvalues --- 0.21335 0.22193 0.22201 0.24913 0.35191 Eigenvalues --- 0.35254 0.35295 0.35310 0.35318 0.39559 Eigenvalues --- 0.40996 0.42537 0.43600 0.45695 0.52609 Eigenvalues --- 0.579801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.56194485D-04. Quartic linear search produced a step of 0.22986. Iteration 1 RMS(Cart)= 0.02422722 RMS(Int)= 0.00088614 Iteration 2 RMS(Cart)= 0.00058655 RMS(Int)= 0.00063727 Iteration 3 RMS(Cart)= 0.00000268 RMS(Int)= 0.00063727 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00063727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64427 0.00127 -0.00021 0.00243 0.00222 2.64649 R2 2.58190 -0.00064 0.00156 -0.00099 0.00057 2.58247 R3 2.04977 0.00001 0.00028 0.00006 0.00034 2.05011 R4 2.66776 -0.00183 0.00003 -0.00362 -0.00359 2.66417 R5 2.05010 -0.00001 -0.00002 0.00007 0.00005 2.05014 R6 2.65319 0.00190 -0.00007 0.00320 0.00312 2.65631 R7 2.05196 0.00001 -0.00005 0.00001 -0.00004 2.05192 R8 2.65817 -0.00214 -0.00016 -0.00372 -0.00388 2.65429 R9 2.04982 0.00006 -0.00004 0.00020 0.00016 2.04999 R10 2.56966 0.00348 0.00152 0.00435 0.00587 2.57553 R11 2.05225 -0.00049 0.00025 -0.00116 -0.00091 2.05134 R12 4.23080 -0.00156 0.00794 0.00205 0.01249 4.24328 R13 9.09852 0.00151 0.08576 0.02751 0.11096 9.20948 R14 9.25741 -0.00071 -0.01967 -0.02521 -0.04515 9.21225 R15 5.24175 -0.00090 0.01951 -0.01024 0.01194 5.25369 R16 5.11796 -0.00152 -0.03210 0.00450 -0.02776 5.09020 A1 2.13036 -0.00010 0.00155 0.00010 0.00165 2.13202 A2 2.11987 -0.00094 -0.00124 -0.00476 -0.00600 2.11387 A3 2.03295 0.00104 -0.00032 0.00467 0.00435 2.03729 A4 2.08012 -0.00017 0.00067 -0.00137 -0.00070 2.07942 A5 2.09386 -0.00058 -0.00081 -0.00276 -0.00357 2.09029 A6 2.10920 0.00075 0.00014 0.00413 0.00427 2.11347 A7 2.07386 0.00045 -0.00115 0.00092 -0.00023 2.07362 A8 2.09533 0.00059 -0.00063 0.00424 0.00361 2.09894 A9 2.11400 -0.00104 0.00178 -0.00516 -0.00338 2.11062 A10 2.07302 0.00058 0.00044 0.00205 0.00248 2.07550 A11 2.12894 -0.00119 0.00200 -0.00618 -0.00419 2.12476 A12 2.08123 0.00061 -0.00244 0.00414 0.00170 2.08293 A13 2.13760 -0.00116 0.00182 -0.00347 -0.00164 2.13595 A14 2.09078 0.00198 -0.00248 0.00979 0.00731 2.09809 A15 2.05481 -0.00082 0.00066 -0.00633 -0.00567 2.04914 A16 2.07142 0.00041 -0.00333 0.00177 -0.00156 2.06986 A17 2.17745 -0.00266 0.00321 -0.02661 -0.02468 2.15277 A18 1.86274 -0.00104 0.02520 -0.01115 0.01496 1.87771 A19 2.42761 -0.00123 0.02019 -0.01054 0.01001 2.43762 A20 2.03432 0.00225 0.00012 0.02485 0.02624 2.06056 A21 2.34902 0.00063 -0.02187 0.00938 -0.01340 2.33562 A22 1.78416 0.00082 -0.01686 0.00877 -0.00845 1.77571 A23 0.25016 0.00143 0.01698 0.01607 0.03469 0.28485 A24 5.21752 -0.00102 -0.00141 -0.00140 -0.00452 5.21300 A25 3.14195 0.00000 -0.00001 0.00000 -0.00001 3.14194 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D6 -3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14159 D7 -3.14158 0.00000 -0.00001 0.00000 -0.00001 3.14159 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D10 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D11 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 D12 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D25 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D26 3.14159 0.00000 0.00001 0.00000 0.00000 -3.14159 D27 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 D31 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003477 0.000450 NO RMS Force 0.000950 0.000300 NO Maximum Displacement 0.129938 0.001800 NO RMS Displacement 0.024586 0.001200 NO Predicted change in Energy=-2.173536D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 15:38:18 2008, MaxMem= 62914560 cpu: 2.5 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031652 0.000017 0.033287 2 6 0 0.042852 0.000015 1.431768 3 6 0 1.308989 -0.000006 2.051838 4 6 0 2.459064 -0.000022 1.243624 5 6 0 2.307850 -0.000017 -0.152803 6 7 0 1.084973 0.000002 -0.754556 7 1 0 1.387907 -0.000008 3.134796 8 1 0 -0.988944 0.000028 -0.477139 9 1 0 -0.868922 0.000029 2.019691 10 1 0 3.456425 -0.000040 1.670326 11 1 0 3.181674 -0.000025 -0.796850 12 47 0 1.012076 0.000001 -2.998822 13 47 0 -0.390278 0.000022 -5.399351 14 47 0 2.302276 -0.000003 -5.475039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400463 0.000000 3 C 2.423194 1.409819 0.000000 4 C 2.769221 2.423526 1.405661 0.000000 5 C 2.346892 2.764251 2.420366 1.404591 0.000000 6 N 1.366584 2.421988 2.815321 2.425046 1.362914 7 H 3.410939 2.170133 1.085829 2.173456 3.413884 8 H 1.084870 2.169914 3.417049 3.853542 3.312710 9 H 2.155648 1.084890 2.178148 3.417275 3.848586 10 H 3.853126 3.421898 2.181062 1.084806 2.154768 11 H 3.318825 3.849538 3.409102 2.164648 1.085525 12 Ag 3.206721 4.535363 5.059380 4.482424 3.127116 13 Ag 5.444463 6.844836 7.642495 7.228269 5.899674 14 Ag 5.982381 7.266978 7.592134 6.720492 5.322238 6 7 8 9 10 6 N 0.000000 7 H 3.901132 0.000000 8 H 2.092389 4.323829 0.000000 9 H 3.393251 2.517287 2.499714 0.000000 10 H 3.391731 2.534450 4.936893 4.339433 0.000000 11 H 2.097128 4.321509 4.182855 4.933582 2.482428 12 Ag 2.245450 6.145122 3.219156 5.359443 5.270274 13 Ag 4.873447 8.717431 4.958485 7.434467 8.048445 14 Ag 4.874914 8.658252 5.984240 8.138027 7.237977 11 12 13 14 11 H 0.000000 12 Ag 3.091252 0.000000 13 Ag 5.825964 2.780132 0.000000 14 Ag 4.760125 2.792179 2.693617 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag3N(1+) Framework group C1[X(C5H5Ag3N)] Deg. of freedom 36 Full point group C1 Rotational constants (GHZ): 1.0650648 0.2226549 0.1841565 Leave Link 202 at Fri May 23 15:38:20 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 668.8194464685 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 15:38:22 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 2026 LenP2D= 9568. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 898 NPtTot= 145782 NUsed= 149852 NTot= 149868 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 15:38:28 2008, MaxMem= 62914560 cpu: 5.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 15:38:28 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+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. Harris En= 4551.04385155000 Leave Link 401 at Fri May 23 15:38:48 2008, MaxMem= 62914560 cpu: 18.6 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 149852 LGW= 149851. Keep R1 integrals in memory in canonical form, NReq= 44955094. 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. Iteration 1 EE= -685.443555146154 Grad=1.360D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.854435551462D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-6.854436894230D+02 DE=-1.34D-04 ILin= 3 X=4.243D-01 Y=-6.854437320350D+02 DE=-1.77D-04 ILin= 4 X=6.000D-01 Y=-6.854437792891D+02 DE=-2.24D-04 ILin= 5 X=8.485D-01 Y=-6.854438200975D+02 DE=-2.65D-04 ILin= 6 X=1.200D+00 Y=-6.854438257649D+02 DE=-2.71D-04 ILin= 7 X=1.697D+00 Y=-6.854437296705D+02 DE=-1.75D-04 An expanding polynomial of degree 7 produced 1.0569 Iteration 2 EE= -685.443830816897 Delta-E= -0.000275670743 Grad=3.592D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=9.61D-05 Max=2.57D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.43D-05 Max=2.40D-03 LinEq1: Iter= 2 NonCon= 1 RMS=5.67D-05 Max=2.22D-03 LinEq1: Iter= 3 NonCon= 1 RMS=3.03D-05 Max=8.61D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.24D-05 Max=4.10D-04 LinEq1: Iter= 5 NonCon= 1 RMS=7.38D-06 Max=1.34D-04 LinEq1: Iter= 6 NonCon= 1 RMS=2.23D-06 Max=4.24D-05 LinEq1: Iter= 7 NonCon= 1 RMS=1.59D-06 Max=3.72D-05 LinEq1: Iter= 8 NonCon= 1 RMS=4.45D-07 Max=8.28D-06 LinEq1: Iter= 9 NonCon= 1 RMS=2.27D-07 Max=3.62D-06 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-07 Max=2.11D-06 LinEq1: Iter= 11 NonCon= 1 RMS=5.95D-08 Max=1.02D-06 LinEq1: Iter= 12 NonCon= 1 RMS=2.13D-08 Max=3.24D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.14D-08 Max=1.62D-07 LinEq1: Iter= 14 NonCon= 0 RMS=4.16D-09 Max=6.32D-08 Linear equations converged to 8.910D-09 8.910D-08 after 14 iterations. Angle between quadratic step and gradient= 50.89 degrees. ILin= 1 X=0.000D+00 Y=-6.854438308169D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854438412637D+02 DE=-1.04D-05 ILin= 3 X=1.414D+00 Y=-6.854438394702D+02 DE=-8.65D-06 An expanding polynomial of degree 3 produced 0.9999 Iteration 3 EE= -685.443841263651 Delta-E= -0.000010446754 Grad=7.482D-06 QCNR: CnvC1=7.48D-11 CnvC2=7.48D-10 LinEq1: Iter= 0 NonCon= 1 RMS=1.22D-07 Max=2.76D-06 LinEq1: Iter= 1 NonCon= 1 RMS=9.43D-08 Max=2.38D-06 LinEq1: Iter= 2 NonCon= 1 RMS=4.74D-08 Max=1.22D-06 LinEq1: Iter= 3 NonCon= 1 RMS=2.67D-08 Max=6.15D-07 LinEq1: Iter= 4 NonCon= 1 RMS=1.42D-08 Max=3.31D-07 LinEq1: Iter= 5 NonCon= 1 RMS=6.73D-09 Max=1.94D-07 LinEq1: Iter= 6 NonCon= 1 RMS=3.56D-09 Max=1.40D-07 LinEq1: Iter= 7 NonCon= 1 RMS=2.10D-09 Max=6.41D-08 LinEq1: Iter= 8 NonCon= 1 RMS=1.02D-09 Max=2.16D-08 LinEq1: Iter= 9 NonCon= 1 RMS=4.37D-10 Max=7.85D-09 LinEq1: Iter= 10 NonCon= 1 RMS=2.37D-10 Max=4.61D-09 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-10 Max=1.96D-09 LinEq1: Iter= 12 NonCon= 1 RMS=4.71D-11 Max=1.16D-09 LinEq1: Iter= 13 NonCon= 0 RMS=2.70D-11 Max=4.66D-10 Linear equations converged to 7.482D-11 7.482D-10 after 13 iterations. Angle between quadratic step and gradient= 62.38 degrees. ILin= 1 X=0.000D+00 Y=-6.854438412637D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854438412637D+02 DE=-3.62D-11 Iteration 4 EE= -685.443841263687 Delta-E= -0.000000000036 Grad=9.646D-08 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.443841264 a.u. after 4 cycles Convg = 0.9646D-07 39 Fock formations. S**2 = 0.0000 -V/T = 2.6769 Leave Link 508 at Fri May 23 15:45:30 2008, MaxMem= 62914560 cpu: 400.7 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2026 LenP2D= 9568. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 15:45:39 2008, MaxMem= 62914560 cpu: 7.6 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 15:45:39 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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. Leave Link 703 at Fri May 23 15:46:26 2008, MaxMem= 62914560 cpu: 46.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.02113660D+00 6.38647757D-06-5.13510267D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014641 -0.000000262 -0.003631977 2 6 0.000945056 -0.000000018 0.001680135 3 6 -0.002111360 0.000000118 -0.000042062 4 6 0.000281788 -0.000000091 -0.002170249 5 6 0.002373068 0.000000263 0.002256914 6 7 0.000516167 -0.000000114 -0.000241331 7 1 0.000529033 -0.000000044 -0.000021659 8 1 -0.000144721 0.000000204 0.000361399 9 1 -0.000142312 -0.000000035 -0.000245124 10 1 -0.000218556 0.000000087 0.000583182 11 1 -0.000726316 -0.000000180 -0.000504654 12 47 -0.001005689 0.000000093 0.001371785 13 47 0.000529240 -0.000000016 -0.000026937 14 47 -0.000840039 -0.000000005 0.000630577 ------------------------------------------------------------------- Cartesian Forces: Max 0.003631977 RMS 0.001013784 Leave Link 716 at Fri May 23 15:46:27 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001847034 RMS 0.000559767 Search for a local minimum. Step number 35 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 35 Trust test= 1.44D+00 RLast= 1.37D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00783 0.01449 0.01983 0.01990 0.01996 Eigenvalues --- 0.01997 0.02086 0.02146 0.02171 0.02198 Eigenvalues --- 0.02244 0.02244 0.02663 0.05774 0.10399 Eigenvalues --- 0.14681 0.15965 0.16002 0.16111 0.16213 Eigenvalues --- 0.19613 0.22034 0.22270 0.24983 0.35191 Eigenvalues --- 0.35246 0.35262 0.35309 0.35311 0.39010 Eigenvalues --- 0.41016 0.42169 0.43516 0.45157 0.53413 Eigenvalues --- 0.569251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.70499352D-04. Quartic linear search produced a step of 0.56704. Iteration 1 RMS(Cart)= 0.01342231 RMS(Int)= 0.00025386 Iteration 2 RMS(Cart)= 0.00011619 RMS(Int)= 0.00023290 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00023290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64649 0.00082 0.00126 0.00264 0.00390 2.65039 R2 2.58247 -0.00130 0.00032 -0.00332 -0.00300 2.57947 R3 2.05011 -0.00004 0.00019 -0.00003 0.00016 2.05027 R4 2.66417 -0.00099 -0.00203 -0.00249 -0.00452 2.65965 R5 2.05014 -0.00001 0.00003 -0.00002 0.00000 2.05015 R6 2.65631 0.00095 0.00177 0.00258 0.00436 2.66067 R7 2.05192 0.00002 -0.00002 0.00006 0.00004 2.05196 R8 2.65429 -0.00111 -0.00220 -0.00258 -0.00478 2.64952 R9 2.04999 0.00003 0.00009 0.00004 0.00013 2.05012 R10 2.57553 0.00114 0.00333 0.00225 0.00558 2.58111 R11 2.05134 -0.00029 -0.00052 -0.00064 -0.00116 2.05018 R12 4.24328 -0.00143 0.00708 -0.01982 -0.01179 4.23149 R13 9.20948 0.00026 0.06292 -0.05661 0.00546 9.21494 R14 9.21225 -0.00077 -0.02560 -0.03989 -0.06561 9.14664 R15 5.25369 -0.00016 0.00677 -0.02502 -0.01725 5.23644 R16 5.09020 -0.00057 -0.01574 0.00881 -0.00698 5.08322 A1 2.13202 -0.00020 0.00094 -0.00093 0.00001 2.13202 A2 2.11387 -0.00029 -0.00340 -0.00194 -0.00534 2.10853 A3 2.03729 0.00049 0.00247 0.00287 0.00533 2.04263 A4 2.07942 -0.00023 -0.00039 -0.00148 -0.00187 2.07755 A5 2.09029 -0.00018 -0.00203 -0.00078 -0.00281 2.08749 A6 2.11347 0.00041 0.00242 0.00226 0.00468 2.11815 A7 2.07362 0.00026 -0.00013 0.00139 0.00126 2.07489 A8 2.09894 0.00041 0.00205 0.00253 0.00458 2.10352 A9 2.11062 -0.00067 -0.00191 -0.00393 -0.00584 2.10478 A10 2.07550 0.00018 0.00141 0.00077 0.00218 2.07768 A11 2.12476 -0.00073 -0.00237 -0.00434 -0.00672 2.11804 A12 2.08293 0.00055 0.00096 0.00357 0.00454 2.08747 A13 2.13595 -0.00076 -0.00093 -0.00335 -0.00428 2.13168 A14 2.09809 0.00124 0.00415 0.00622 0.01037 2.10845 A15 2.04914 -0.00047 -0.00321 -0.00287 -0.00609 2.04306 A16 2.06986 0.00076 -0.00089 0.00359 0.00270 2.07255 A17 2.15277 -0.00185 -0.01399 -0.01313 -0.02754 2.12523 A18 1.87771 -0.00102 0.00848 -0.01946 -0.01069 1.86701 A19 2.43762 -0.00107 0.00568 -0.01546 -0.00965 2.42797 A20 2.06056 0.00109 0.01488 0.00955 0.02484 2.08540 A21 2.33562 0.00026 -0.00760 0.01588 0.00800 2.34362 A22 1.77571 0.00031 -0.00479 0.01187 0.00695 1.78266 A23 0.28485 0.00078 0.01967 -0.00232 0.01789 0.30274 A24 5.21300 -0.00056 -0.00256 0.00391 0.00063 5.21363 A25 3.14194 0.00000 -0.00001 0.00001 -0.00001 3.14193 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00001 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 -0.00001 0.00001 0.00000 3.14159 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -3.14159 0.00000 -0.00001 0.00000 0.00000 3.14159 D10 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D11 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 D12 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 -3.14159 0.00000 0.00001 -0.00001 0.00000 -3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -3.14159 0.00000 0.00000 -0.00001 0.00000 -3.14159 D30 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D31 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 D32 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.001847 0.000450 NO RMS Force 0.000560 0.000300 NO Maximum Displacement 0.063406 0.001800 NO RMS Displacement 0.013432 0.001200 NO Predicted change in Energy=-1.339325D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 15:46:30 2008, MaxMem= 62914560 cpu: 2.3 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021557 0.000017 0.022859 2 6 0 0.044209 0.000015 1.423844 3 6 0 1.305432 -0.000005 2.048475 4 6 0 2.461996 -0.000021 1.245523 5 6 0 2.322054 -0.000018 -0.149539 6 7 0 1.098714 0.000001 -0.757016 7 1 0 1.384497 -0.000008 3.131442 8 1 0 -0.978427 0.000033 -0.488543 9 1 0 -0.872892 0.000028 2.003427 10 1 0 3.454043 -0.000037 1.684614 11 1 0 3.193787 -0.000030 -0.795383 12 47 0 0.978523 -0.000005 -2.992998 13 47 0 -0.397775 0.000020 -5.398047 14 47 0 2.291686 0.000004 -5.447888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402528 0.000000 3 C 2.421574 1.407426 0.000000 4 C 2.768203 2.424354 1.407967 0.000000 5 C 2.349944 2.768414 2.421731 1.402064 0.000000 6 N 1.364995 2.422423 2.813096 2.422541 1.365866 7 H 3.411785 2.170775 1.085850 2.172025 3.412308 8 H 1.084956 2.168642 3.413572 3.852726 3.317846 9 H 2.155788 1.084892 2.178790 3.419927 3.852654 10 H 3.852431 3.419791 2.179202 1.084876 2.155346 11 H 3.317824 3.852896 3.413709 2.168136 1.084911 12 Ag 3.177350 4.514580 5.052060 4.490630 3.144890 13 Ag 5.433945 6.836193 7.638821 7.232932 5.911370 14 Ag 5.939711 7.229928 7.560962 6.695578 5.298436 6 7 8 9 10 6 N 0.000000 7 H 3.898946 0.000000 8 H 2.094419 4.322927 0.000000 9 H 3.392237 2.523534 2.494203 0.000000 10 H 3.392511 2.525139 4.936537 4.338664 0.000000 11 H 2.095424 4.323596 4.183481 4.936721 2.493615 12 Ag 2.239210 6.137880 3.178356 5.328414 5.292282 13 Ag 4.876335 8.713706 4.943721 7.416707 8.062294 14 Ag 4.840193 8.627160 5.940433 8.095471 7.226594 11 12 13 14 11 H 0.000000 12 Ag 3.120401 0.000000 13 Ag 5.838136 2.771003 0.000000 14 Ag 4.739155 2.784041 2.689922 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag3N(1+) Framework group C1[X(C5H5Ag3N)] Deg. of freedom 36 Full point group C1 Rotational constants (GHZ): 1.0670265 0.2238624 0.1850408 Leave Link 202 at Fri May 23 15:46:32 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 669.9210359455 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 15:46:32 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 2026 LenP2D= 9575. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 898 NPtTot= 145782 NUsed= 149852 NTot= 149868 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 15:46:38 2008, MaxMem= 62914560 cpu: 5.4 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 15:46:39 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+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. Harris En= 4549.83392969407 Leave Link 401 at Fri May 23 15:46:58 2008, MaxMem= 62914560 cpu: 18.6 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 149852 LGW= 149851. Keep R1 integrals in memory in canonical form, NReq= 44955094. 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. Iteration 1 EE= -685.443873261989 Grad=1.066D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.854438732620D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-6.854439361919D+02 DE=-6.29D-05 ILin= 3 X=4.243D-01 Y=-6.854439559328D+02 DE=-8.27D-05 ILin= 4 X=6.000D-01 Y=-6.854439775240D+02 DE=-1.04D-04 ILin= 5 X=8.485D-01 Y=-6.854439954038D+02 DE=-1.22D-04 ILin= 6 X=1.200D+00 Y=-6.854439953746D+02 DE=-1.22D-04 An expanding polynomial of degree 6 produced 1.0239 Iteration 2 EE= -685.443999096892 Delta-E= -0.000125834903 Grad=2.539D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=7.13D-05 Max=2.65D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.19D-05 Max=1.36D-03 LinEq1: Iter= 2 NonCon= 1 RMS=2.66D-05 Max=1.03D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.08D-05 Max=2.15D-04 LinEq1: Iter= 4 NonCon= 1 RMS=4.96D-06 Max=1.40D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.43D-06 Max=9.20D-05 LinEq1: Iter= 6 NonCon= 1 RMS=2.54D-06 Max=4.17D-05 LinEq1: Iter= 7 NonCon= 1 RMS=1.56D-06 Max=4.20D-05 LinEq1: Iter= 8 NonCon= 1 RMS=2.82D-07 Max=4.59D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.74D-07 Max=2.52D-06 LinEq1: Iter= 10 NonCon= 1 RMS=9.33D-08 Max=1.97D-06 LinEq1: Iter= 11 NonCon= 1 RMS=3.57D-08 Max=6.23D-07 LinEq1: Iter= 12 NonCon= 1 RMS=1.07D-08 Max=1.48D-07 LinEq1: Iter= 13 NonCon= 1 RMS=5.88D-09 Max=1.10D-07 LinEq1: Iter= 14 NonCon= 0 RMS=2.64D-09 Max=5.79D-08 Linear equations converged to 8.910D-09 8.910D-08 after 14 iterations. Angle between quadratic step and gradient= 47.77 degrees. ILin= 1 X=0.000D+00 Y=-6.854439990969D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854440048490D+02 DE=-5.75D-06 ILin= 3 X=1.414D+00 Y=-6.854440038651D+02 DE=-4.77D-06 An expanding polynomial of degree 3 produced 1.0004 Iteration 3 EE= -685.444004849045 Delta-E= -0.000005752153 Grad=9.178D-06 QCNR: CnvC1=9.18D-11 CnvC2=9.18D-10 LinEq1: Iter= 0 NonCon= 1 RMS=6.33D-08 Max=1.74D-06 LinEq1: Iter= 1 NonCon= 1 RMS=4.71D-08 Max=1.04D-06 LinEq1: Iter= 2 NonCon= 1 RMS=1.60D-08 Max=3.38D-07 LinEq1: Iter= 3 NonCon= 1 RMS=1.15D-08 Max=2.14D-07 LinEq1: Iter= 4 NonCon= 1 RMS=8.01D-09 Max=2.39D-07 LinEq1: Iter= 5 NonCon= 1 RMS=5.99D-09 Max=1.33D-07 LinEq1: Iter= 6 NonCon= 1 RMS=2.55D-09 Max=3.58D-08 LinEq1: Iter= 7 NonCon= 1 RMS=1.30D-09 Max=3.96D-08 LinEq1: Iter= 8 NonCon= 1 RMS=7.25D-10 Max=1.74D-08 LinEq1: Iter= 9 NonCon= 1 RMS=2.66D-10 Max=4.46D-09 LinEq1: Iter= 10 NonCon= 1 RMS=1.33D-10 Max=2.24D-09 LinEq1: Iter= 11 NonCon= 1 RMS=6.51D-11 Max=1.25D-09 LinEq1: Iter= 12 NonCon= 0 RMS=2.66D-11 Max=4.51D-10 Linear equations converged to 9.178D-11 9.178D-10 after 12 iterations. Angle between quadratic step and gradient= 71.11 degrees. ILin= 1 X=0.000D+00 Y=-6.854440048490D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854440048491D+02 DE=-1.71D-11 Iteration 4 EE= -685.444004849062 Delta-E= -0.000000000017 Grad=9.103D-08 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.444004849 a.u. after 4 cycles Convg = 0.9103D-07 37 Fock formations. S**2 = 0.0000 -V/T = 2.6769 Leave Link 508 at Fri May 23 15:53:22 2008, MaxMem= 62914560 cpu: 381.2 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2026 LenP2D= 9575. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 15:53:31 2008, MaxMem= 62914560 cpu: 8.8 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 15:53:32 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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. Leave Link 703 at Fri May 23 15:54:19 2008, MaxMem= 62914560 cpu: 46.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.00497341D+00 7.94279096D-06-5.11402951D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010667 0.000000048 -0.000993301 2 6 -0.000092130 0.000000030 -0.000139840 3 6 0.000121731 -0.000000041 -0.000107292 4 6 0.000000961 -0.000000054 0.000113051 5 6 -0.000706600 0.000000134 -0.000211004 6 7 0.001005537 -0.000000207 -0.000122821 7 1 0.000096100 0.000000036 0.000001865 8 1 0.000105618 -0.000000019 -0.000100601 9 1 0.000057043 -0.000000011 0.000057390 10 1 -0.000045561 0.000000014 0.000120060 11 1 -0.000076823 -0.000000036 -0.000081123 12 47 -0.000042283 0.000000156 0.001841589 13 47 -0.000100235 -0.000000026 -0.000435256 14 47 -0.000312691 -0.000000023 0.000057284 ------------------------------------------------------------------- Cartesian Forces: Max 0.001841589 RMS 0.000389864 Leave Link 716 at Fri May 23 15:54:20 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001282271 RMS 0.000265040 Search for a local minimum. Step number 36 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 34 35 36 Trust test= 1.22D+00 RLast= 8.57D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00880 0.01333 0.01983 0.01990 0.01996 Eigenvalues --- 0.01997 0.02086 0.02146 0.02171 0.02198 Eigenvalues --- 0.02244 0.02244 0.02467 0.05689 0.09909 Eigenvalues --- 0.13960 0.15953 0.16002 0.16170 0.16261 Eigenvalues --- 0.18841 0.22050 0.22334 0.24993 0.35191 Eigenvalues --- 0.35242 0.35259 0.35309 0.35311 0.39044 Eigenvalues --- 0.41041 0.42363 0.44382 0.44962 0.53766 Eigenvalues --- 0.586961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.14510943D-05. Quartic linear search produced a step of 0.32127. Iteration 1 RMS(Cart)= 0.00642989 RMS(Int)= 0.00003367 Iteration 2 RMS(Cart)= 0.00002102 RMS(Int)= 0.00002830 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65039 -0.00004 0.00125 -0.00065 0.00060 2.65100 R2 2.57947 -0.00075 -0.00096 -0.00052 -0.00148 2.57799 R3 2.05027 -0.00004 0.00005 -0.00009 -0.00004 2.05023 R4 2.65965 0.00009 -0.00145 0.00073 -0.00072 2.65893 R5 2.05015 -0.00002 0.00000 -0.00004 -0.00003 2.05011 R6 2.66067 -0.00019 0.00140 -0.00075 0.00065 2.66132 R7 2.05196 0.00001 0.00001 0.00001 0.00002 2.05198 R8 2.64952 0.00010 -0.00153 0.00060 -0.00093 2.64859 R9 2.05012 0.00000 0.00004 -0.00001 0.00004 2.05016 R10 2.58111 -0.00072 0.00179 -0.00146 0.00033 2.58144 R11 2.05018 -0.00002 -0.00037 0.00011 -0.00026 2.04993 R12 4.23149 -0.00128 -0.00379 -0.00928 -0.01295 4.21854 R13 9.21494 -0.00003 0.00175 -0.01050 -0.00885 9.20609 R14 9.14664 -0.00013 -0.02108 -0.00058 -0.02168 9.12496 R15 5.23644 0.00059 -0.00554 -0.00123 -0.00665 5.22979 R16 5.08322 -0.00022 -0.00224 0.00412 0.00187 5.08509 A1 2.13202 -0.00009 0.00000 -0.00027 -0.00027 2.13175 A2 2.10853 0.00019 -0.00172 0.00149 -0.00022 2.10831 A3 2.04263 -0.00010 0.00171 -0.00122 0.00049 2.04312 A4 2.07755 -0.00009 -0.00060 -0.00002 -0.00063 2.07692 A5 2.08749 0.00012 -0.00090 0.00084 -0.00006 2.08743 A6 2.11815 -0.00003 0.00150 -0.00082 0.00068 2.11883 A7 2.07489 -0.00001 0.00041 0.00011 0.00051 2.07540 A8 2.10352 0.00009 0.00147 -0.00007 0.00140 2.10492 A9 2.10478 -0.00008 -0.00188 -0.00004 -0.00191 2.10286 A10 2.07768 -0.00014 0.00070 -0.00054 0.00016 2.07784 A11 2.11804 -0.00007 -0.00216 0.00003 -0.00213 2.11591 A12 2.08747 0.00021 0.00146 0.00051 0.00197 2.08943 A13 2.13168 -0.00005 -0.00137 0.00025 -0.00112 2.13055 A14 2.10845 0.00013 0.00333 -0.00035 0.00298 2.11143 A15 2.04306 -0.00008 -0.00196 0.00010 -0.00185 2.04120 A16 2.07255 0.00039 0.00087 0.00048 0.00134 2.07390 A17 2.12523 -0.00080 -0.00885 -0.00309 -0.01198 2.11325 A18 1.86701 -0.00052 -0.00344 -0.00348 -0.00689 1.86013 A19 2.42797 -0.00054 -0.00310 -0.00265 -0.00573 2.42224 A20 2.08540 0.00042 0.00798 0.00261 0.01064 2.09604 A21 2.34362 0.00014 0.00257 0.00301 0.00554 2.34916 A22 1.78266 0.00016 0.00223 0.00218 0.00439 1.78705 A23 0.30274 0.00026 0.00575 0.00044 0.00625 0.30899 A24 5.21363 -0.00030 0.00020 -0.00157 -0.00145 5.21218 A25 3.14193 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00001 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001282 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.021096 0.001800 NO RMS Displacement 0.006430 0.001200 NO Predicted change in Energy=-2.113711D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 15:54:23 2008, MaxMem= 62914560 cpu: 2.3 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016662 0.000017 0.016999 2 6 0 0.044402 0.000014 1.418516 3 6 0 1.303569 -0.000006 2.046429 4 6 0 2.463020 -0.000022 1.247048 5 6 0 2.327892 -0.000018 -0.147994 6 7 0 1.105791 0.000001 -0.758352 7 1 0 1.381186 -0.000009 3.129512 8 1 0 -0.971901 0.000034 -0.497397 9 1 0 -0.874661 0.000027 1.994948 10 1 0 3.452707 -0.000036 1.691480 11 1 0 3.199799 -0.000030 -0.793372 12 47 0 0.967360 0.000006 -2.986410 13 47 0 -0.404324 0.000017 -5.390043 14 47 0 2.286114 0.000000 -5.440595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402847 0.000000 3 C 2.421073 1.407045 0.000000 4 C 2.768004 2.424688 1.408309 0.000000 5 C 2.350353 2.769166 2.421720 1.401571 0.000000 6 N 1.364211 2.421839 2.811745 2.421508 1.366041 7 H 3.411996 2.171290 1.085861 2.171183 3.411495 8 H 1.084935 2.168777 3.413036 3.852502 3.318240 9 H 2.156025 1.084874 2.178839 3.420449 3.853381 10 H 3.852325 3.419218 2.178251 1.084896 2.156125 11 H 3.316976 3.853438 3.414697 2.169368 1.084775 12 Ag 3.160501 4.500581 5.044056 4.489896 3.147643 13 Ag 5.420921 6.823330 7.630072 7.229982 5.911351 14 Ag 5.923522 7.216140 7.551219 6.689982 5.292765 6 7 8 9 10 6 N 0.000000 7 H 3.897606 0.000000 8 H 2.094016 4.323365 0.000000 9 H 3.391586 2.525091 2.494241 0.000000 10 H 3.392594 2.521732 4.936429 4.337996 0.000000 11 H 2.094301 4.323931 4.182187 4.937201 2.497690 12 Ag 2.232354 6.129907 3.155301 5.311024 5.297132 13 Ag 4.871653 8.704646 4.925457 7.399953 8.063786 14 Ag 4.828722 8.617751 5.920293 8.079467 7.226854 11 12 13 14 11 H 0.000000 12 Ag 3.129409 0.000000 13 Ag 5.841154 2.767483 0.000000 14 Ag 4.736190 2.786060 2.690913 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag3N(1+) Framework group C1[X(C5H5Ag3N)] Deg. of freedom 36 Full point group C1 Rotational constants (GHZ): 1.0661798 0.2244886 0.1854428 Leave Link 202 at Fri May 23 15:54:25 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 670.4145747848 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 15:54:26 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 2027 LenP2D= 9577. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 898 NPtTot= 145782 NUsed= 149852 NTot= 149868 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 15:54:31 2008, MaxMem= 62914560 cpu: 5.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 15:54:32 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+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. Harris En= 4549.47490752572 Leave Link 401 at Fri May 23 15:54:51 2008, MaxMem= 62914560 cpu: 18.5 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 149852 LGW= 149851. Keep R1 integrals in memory in canonical form, NReq= 44955094. 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. Iteration 1 EE= -685.444002945202 Grad=5.148D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=7.17D-05 Max=1.39D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.21D-05 Max=1.28D-03 LinEq1: Iter= 2 NonCon= 1 RMS=2.04D-05 Max=4.49D-04 LinEq1: Iter= 3 NonCon= 1 RMS=1.48D-05 Max=2.89D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.13D-05 Max=3.60D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.52D-06 Max=1.32D-04 LinEq1: Iter= 6 NonCon= 1 RMS=2.41D-06 Max=4.28D-05 LinEq1: Iter= 7 NonCon= 1 RMS=7.99D-07 Max=8.45D-06 LinEq1: Iter= 8 NonCon= 1 RMS=4.65D-07 Max=9.89D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.42D-07 Max=4.18D-06 LinEq1: Iter= 10 NonCon= 1 RMS=7.95D-08 Max=1.76D-06 LinEq1: Iter= 11 NonCon= 1 RMS=3.17D-08 Max=5.09D-07 LinEq1: Iter= 12 NonCon= 1 RMS=1.40D-08 Max=2.29D-07 LinEq1: Iter= 13 NonCon= 1 RMS=8.56D-09 Max=1.31D-07 LinEq1: Iter= 14 NonCon= 0 RMS=2.62D-09 Max=4.89D-08 Linear equations converged to 8.910D-09 8.910D-08 after 14 iterations. Angle between quadratic step and gradient= 37.91 degrees. ILin= 1 X=0.000D+00 Y=-6.854440029452D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854440305414D+02 DE=-2.76D-05 ILin= 3 X=1.414D+00 Y=-6.854440258023D+02 DE=-2.29D-05 An expanding polynomial of degree 3 produced 0.9999 Iteration 2 EE= -685.444030541409 Delta-E= -0.000027596207 Grad=6.112D-06 QCNR: CnvC1=6.11D-11 CnvC2=6.11D-10 LinEq1: Iter= 0 NonCon= 1 RMS=9.84D-08 Max=1.81D-06 LinEq1: Iter= 1 NonCon= 1 RMS=6.91D-08 Max=1.85D-06 LinEq1: Iter= 2 NonCon= 1 RMS=4.44D-08 Max=1.29D-06 LinEq1: Iter= 3 NonCon= 1 RMS=2.30D-08 Max=6.43D-07 LinEq1: Iter= 4 NonCon= 1 RMS=1.12D-08 Max=3.22D-07 LinEq1: Iter= 5 NonCon= 1 RMS=6.64D-09 Max=2.10D-07 LinEq1: Iter= 6 NonCon= 1 RMS=4.68D-09 Max=1.45D-07 LinEq1: Iter= 7 NonCon= 1 RMS=1.54D-09 Max=3.27D-08 LinEq1: Iter= 8 NonCon= 1 RMS=5.76D-10 Max=9.85D-09 LinEq1: Iter= 9 NonCon= 1 RMS=2.59D-10 Max=6.89D-09 LinEq1: Iter= 10 NonCon= 1 RMS=1.22D-10 Max=2.65D-09 LinEq1: Iter= 11 NonCon= 1 RMS=6.15D-11 Max=9.96D-10 LinEq1: Iter= 12 NonCon= 0 RMS=2.19D-11 Max=3.90D-10 Linear equations converged to 6.112D-11 6.112D-10 after 12 iterations. Angle between quadratic step and gradient= 50.80 degrees. ILin= 1 X=0.000D+00 Y=-6.854440305414D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854440305414D+02 DE=-2.00D-11 Iteration 3 EE= -685.444030541429 Delta-E= -0.000000000020 Grad=8.334D-08 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.444030541 a.u. after 3 cycles Convg = 0.8334D-07 31 Fock formations. S**2 = 0.0000 -V/T = 2.6769 Leave Link 508 at Fri May 23 16:00:21 2008, MaxMem= 62914560 cpu: 328.3 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2027 LenP2D= 9577. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 16:00:30 2008, MaxMem= 62914560 cpu: 7.7 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 16:00:33 2008, MaxMem= 62914560 cpu: 1.6 (Enter /usr/local/gaussian/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. Leave Link 703 at Fri May 23 16:01:20 2008, MaxMem= 62914560 cpu: 46.2 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.99968706D+00 7.62350168D-06-5.09671840D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000260801 0.000000029 -0.000087094 2 6 -0.000279840 -0.000000011 -0.000386005 3 6 0.000491828 0.000000037 -0.000064784 4 6 -0.000038523 -0.000000028 0.000549618 5 6 -0.001007709 -0.000000027 -0.000707034 6 7 0.001042624 0.000000076 -0.000038225 7 1 -0.000072278 -0.000000004 0.000007945 8 1 0.000063762 -0.000000072 -0.000082256 9 1 0.000072248 0.000000011 0.000098998 10 1 0.000022791 -0.000000013 -0.000078216 11 1 0.000111305 -0.000000005 0.000077317 12 47 0.000433760 -0.000000002 0.001200295 13 47 -0.000104853 0.000000002 -0.000600376 14 47 -0.000474314 0.000000009 0.000109817 ------------------------------------------------------------------- Cartesian Forces: Max 0.001200295 RMS 0.000370005 Leave Link 716 at Fri May 23 16:01:20 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000803200 RMS 0.000186492 Search for a local minimum. Step number 37 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 34 35 36 37 Trust test= 1.22D+00 RLast= 3.50D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00842 0.01194 0.01983 0.01990 0.01996 Eigenvalues --- 0.01997 0.02086 0.02146 0.02171 0.02198 Eigenvalues --- 0.02244 0.02244 0.02351 0.06072 0.10162 Eigenvalues --- 0.13504 0.15930 0.16002 0.16160 0.16460 Eigenvalues --- 0.17826 0.22052 0.22247 0.24992 0.35188 Eigenvalues --- 0.35228 0.35258 0.35308 0.35312 0.39065 Eigenvalues --- 0.41021 0.42312 0.44689 0.45084 0.53183 Eigenvalues --- 0.583881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.75497344D-06. Quartic linear search produced a step of 0.26738. Iteration 1 RMS(Cart)= 0.00352789 RMS(Int)= 0.00000485 Iteration 2 RMS(Cart)= 0.00000428 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65100 -0.00018 0.00016 -0.00032 -0.00016 2.65084 R2 2.57799 -0.00005 -0.00040 0.00007 -0.00033 2.57766 R3 2.05023 -0.00001 -0.00001 -0.00004 -0.00005 2.05018 R4 2.65893 0.00025 -0.00019 0.00051 0.00032 2.65925 R5 2.05011 -0.00001 -0.00001 -0.00002 -0.00003 2.05009 R6 2.66132 -0.00024 0.00017 -0.00033 -0.00016 2.66116 R7 2.05198 0.00000 0.00001 0.00002 0.00003 2.05201 R8 2.64859 0.00033 -0.00025 0.00071 0.00046 2.64904 R9 2.05016 -0.00001 0.00001 -0.00005 -0.00004 2.05011 R10 2.58144 -0.00080 0.00009 -0.00129 -0.00120 2.58024 R11 2.04993 0.00004 -0.00007 0.00007 0.00000 2.04993 R12 4.21854 -0.00054 -0.00346 -0.00261 -0.00606 4.21248 R13 9.20609 -0.00006 -0.00237 -0.00589 -0.00827 9.19782 R14 9.12496 -0.00012 -0.00580 -0.00358 -0.00938 9.11559 R15 5.22979 0.00077 -0.00178 0.00097 -0.00080 5.22898 R16 5.08509 -0.00034 0.00050 0.00171 0.00221 5.08729 A1 2.13175 -0.00006 -0.00007 -0.00050 -0.00057 2.13119 A2 2.10831 0.00014 -0.00006 0.00049 0.00043 2.10874 A3 2.04312 -0.00008 0.00013 0.00000 0.00014 2.04326 A4 2.07692 -0.00004 -0.00017 -0.00011 -0.00027 2.07665 A5 2.08743 0.00014 -0.00002 0.00074 0.00073 2.08815 A6 2.11883 -0.00009 0.00018 -0.00063 -0.00045 2.11838 A7 2.07540 -0.00003 0.00014 0.00028 0.00042 2.07581 A8 2.10492 -0.00007 0.00037 -0.00070 -0.00032 2.10460 A9 2.10286 0.00010 -0.00051 0.00042 -0.00009 2.10277 A10 2.07784 -0.00011 0.00004 -0.00033 -0.00029 2.07755 A11 2.11591 0.00013 -0.00057 0.00056 -0.00001 2.11590 A12 2.08943 -0.00002 0.00053 -0.00023 0.00030 2.08973 A13 2.13055 0.00006 -0.00030 -0.00022 -0.00052 2.13004 A14 2.11143 -0.00017 0.00080 -0.00084 -0.00005 2.11138 A15 2.04120 0.00011 -0.00050 0.00106 0.00056 2.04177 A16 2.07390 0.00018 0.00036 0.00087 0.00123 2.07513 A17 2.11325 -0.00017 -0.00320 -0.00037 -0.00358 2.10967 A18 1.86013 -0.00035 -0.00184 -0.00273 -0.00457 1.85555 A19 2.42224 -0.00039 -0.00153 -0.00224 -0.00377 2.41847 A20 2.09604 -0.00001 0.00285 -0.00051 0.00234 2.09839 A21 2.34916 0.00018 0.00148 0.00186 0.00334 2.35250 A22 1.78705 0.00021 0.00117 0.00136 0.00253 1.78959 A23 0.30899 -0.00022 0.00167 -0.00187 -0.00019 0.30880 A24 5.21218 0.00008 -0.00039 0.00152 0.00113 5.21331 A25 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000803 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.013427 0.001800 NO RMS Displacement 0.003528 0.001200 NO Predicted change in Energy=-5.150300D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 16:01:23 2008, MaxMem= 62914560 cpu: 2.3 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014624 0.000017 0.013818 2 6 0 0.044035 0.000014 1.415353 3 6 0 1.302447 -0.000005 2.045154 4 6 0 2.463310 -0.000021 1.247976 5 6 0 2.330344 -0.000018 -0.147517 6 7 0 1.109453 0.000001 -0.758873 7 1 0 1.378155 -0.000008 3.128387 8 1 0 -0.968734 0.000033 -0.502613 9 1 0 -0.875587 0.000027 1.990869 10 1 0 3.452146 -0.000037 1.694240 11 1 0 3.203292 -0.000031 -0.791488 12 47 0 0.968341 0.000007 -2.983549 13 47 0 -0.409901 0.000017 -5.382937 14 47 0 2.281615 -0.000001 -5.438050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402762 0.000000 3 C 2.420951 1.407214 0.000000 4 C 2.768267 2.425058 1.408225 0.000000 5 C 2.350512 2.769436 2.421648 1.401813 0.000000 6 N 1.364038 2.421234 2.810661 2.420821 1.365406 7 H 3.411799 2.171258 1.085875 2.171062 3.411483 8 H 1.084909 2.168938 3.413119 3.852725 3.318134 9 H 2.156382 1.084860 2.178710 3.420544 3.853659 10 H 3.852572 3.419503 2.178152 1.084873 2.156504 11 H 3.317153 3.853707 3.414638 2.169559 1.084775 12 Ag 3.154430 4.494962 5.039790 4.487843 3.146130 13 Ag 5.411212 6.813429 7.622905 7.226642 5.909194 14 Ag 5.915707 7.209432 7.546994 6.688494 5.290758 6 7 8 9 10 6 N 0.000000 7 H 3.896536 0.000000 8 H 2.093927 4.323430 0.000000 9 H 3.391380 2.524539 2.495221 0.000000 10 H 3.392046 2.521551 4.936633 4.337886 0.000000 11 H 2.094094 4.323951 4.182016 4.937486 2.498154 12 Ag 2.229147 6.125660 3.147587 5.305176 5.296319 13 Ag 4.867279 8.697114 4.912216 7.388496 8.062372 14 Ag 4.823760 8.613948 5.909595 8.071974 7.227704 11 12 13 14 11 H 0.000000 12 Ag 3.130518 0.000000 13 Ag 5.842651 2.767059 0.000000 14 Ag 4.737091 2.783750 2.692080 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag3N(1+) Framework group C1[X(C5H5Ag3N)] Deg. of freedom 36 Full point group C1 Rotational constants (GHZ): 1.0654632 0.2248909 0.1856955 Leave Link 202 at Fri May 23 16:01:26 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 670.7190512953 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 16:01:26 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 2028 LenP2D= 9581. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 898 NPtTot= 145782 NUsed= 149852 NTot= 149868 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 16:01:32 2008, MaxMem= 62914560 cpu: 5.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 16:01:33 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 23 16:01:34 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 149852 LGW= 149851. Keep R1 integrals in memory in canonical form, NReq= 44955094. 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. Iteration 1 EE= -685.444030937753 Grad=2.650D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=3.35D-05 Max=4.06D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.98D-05 Max=5.47D-04 LinEq1: Iter= 2 NonCon= 1 RMS=7.16D-06 Max=1.51D-04 LinEq1: Iter= 3 NonCon= 1 RMS=6.01D-06 Max=1.49D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.94D-06 Max=7.13D-05 LinEq1: Iter= 5 NonCon= 1 RMS=2.25D-06 Max=7.53D-05 LinEq1: Iter= 6 NonCon= 1 RMS=8.84D-07 Max=2.00D-05 LinEq1: Iter= 7 NonCon= 1 RMS=3.98D-07 Max=5.87D-06 LinEq1: Iter= 8 NonCon= 1 RMS=1.59D-07 Max=4.26D-06 LinEq1: Iter= 9 NonCon= 1 RMS=7.32D-08 Max=2.50D-06 LinEq1: Iter= 10 NonCon= 1 RMS=4.13D-08 Max=7.99D-07 LinEq1: Iter= 11 NonCon= 1 RMS=1.53D-08 Max=2.79D-07 LinEq1: Iter= 12 NonCon= 1 RMS=7.05D-09 Max=1.21D-07 LinEq1: Iter= 13 NonCon= 0 RMS=3.91D-09 Max=7.83D-08 Linear equations converged to 8.910D-09 8.910D-08 after 13 iterations. Angle between quadratic step and gradient= 33.53 degrees. ILin= 1 X=0.000D+00 Y=-6.854440309378D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854440379202D+02 DE=-6.98D-06 ILin= 3 X=1.414D+00 Y=-6.854440367216D+02 DE=-5.78D-06 Reject polynomial minimum 9.999D-01. ILin= 4 X=2.000D+00 Y=-6.854440309355D+02 DE= 2.21D-09 Reject polynomial minimum 9.999D-01. ILin= 5 X=2.828D+00 Y=-6.854440145701D+02 DE= 1.64D-05 Reject polynomial minimum 9.999D-01. ILin= 6 X=4.000D+00 Y=-6.854439750586D+02 DE= 5.59D-05 Reject polynomial minimum 9.999D-01. ILin= 7 X=5.657D+00 Y=-6.854438864423D+02 DE= 1.44D-04 Reject polynomial minimum 9.999D-01. ILin= 8 X=8.000D+00 Y=-6.854436956296D+02 DE= 3.35D-04 Reject polynomial minimum 9.999D-01. ILin= 9 X=1.131D+01 Y=-6.854432947644D+02 DE= 7.36D-04 Reject polynomial minimum 9.999D-01. ILin=10 X=1.600D+01 Y=-6.854424657300D+02 DE= 1.57D-03 Reject polynomial minimum 9.999D-01. ILin=11 X=2.263D+01 Y=-6.854407687939D+02 DE= 3.26D-03 Reject polynomial minimum 9.999D-01. ILin=12 X=3.200D+01 Y=-6.854373192974D+02 DE= 6.71D-03 Reject polynomial minimum 9.999D-01. ILin=13 X=4.525D+01 Y=-6.854303400216D+02 DE= 1.37D-02 Reject polynomial minimum 9.999D-01. ILin=14 X=6.400D+01 Y=-6.854162643335D+02 DE= 2.78D-02 Reject polynomial minimum 9.999D-01. ILin=15 X=9.051D+01 Y=-6.853879411079D+02 DE= 5.61D-02 Reject polynomial minimum 9.999D-01. ILin=16 X=1.280D+02 Y=-6.853310505030D+02 DE= 1.13D-01 Reject polynomial minimum 9.999D-01. The polynomial fit failed. Using point 2. An expanding polynomial of degree 16 produced 1.0000 Iteration 2 EE= -685.444037920176 Delta-E= -0.000006982422 Grad=3.379D-06 QCNR: CnvC1=3.38D-11 CnvC2=3.38D-10 LinEq1: Iter= 0 NonCon= 1 RMS=1.91D-08 Max=2.91D-07 LinEq1: Iter= 1 NonCon= 1 RMS=1.36D-08 Max=2.70D-07 LinEq1: Iter= 2 NonCon= 1 RMS=4.19D-09 Max=1.12D-07 LinEq1: Iter= 3 NonCon= 1 RMS=2.62D-09 Max=5.57D-08 LinEq1: Iter= 4 NonCon= 1 RMS=1.81D-09 Max=3.26D-08 LinEq1: Iter= 5 NonCon= 1 RMS=8.79D-10 Max=1.77D-08 LinEq1: Iter= 6 NonCon= 1 RMS=8.14D-10 Max=1.90D-08 LinEq1: Iter= 7 NonCon= 1 RMS=3.05D-10 Max=7.78D-09 LinEq1: Iter= 8 NonCon= 1 RMS=1.55D-10 Max=4.40D-09 LinEq1: Iter= 9 NonCon= 1 RMS=1.06D-10 Max=3.41D-09 LinEq1: Iter= 10 NonCon= 1 RMS=2.86D-11 Max=5.31D-10 LinEq1: Iter= 11 NonCon= 1 RMS=1.62D-11 Max=3.42D-10 LinEq1: Iter= 12 NonCon= 0 RMS=6.64D-12 Max=1.08D-10 Linear equations converged to 3.379D-11 3.379D-10 after 12 iterations. Angle between quadratic step and gradient= 62.17 degrees. ILin= 1 X=0.000D+00 Y=-6.854440379202D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854440379202D+02 DE=-1.36D-12 Iteration 3 EE= -685.444037920177 Delta-E= -0.000000000001 Grad=5.057D-08 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.444037920 a.u. after 3 cycles Convg = 0.5057D-07 43 Fock formations. S**2 = 0.0000 -V/T = 2.6769 Leave Link 508 at Fri May 23 16:08:45 2008, MaxMem= 62914560 cpu: 429.4 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2028 LenP2D= 9581. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 16:08:54 2008, MaxMem= 62914560 cpu: 7.8 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 16:08:54 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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. Leave Link 703 at Fri May 23 16:09:42 2008, MaxMem= 62914560 cpu: 46.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.99498371D+00 7.16415570D-06-5.08868537D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000280748 0.000000060 0.000220096 2 6 -0.000173195 0.000000010 -0.000321217 3 6 0.000413881 -0.000000044 -0.000008303 4 6 -0.000075799 -0.000000003 0.000401759 5 6 -0.000690170 -0.000000008 -0.000265531 6 7 0.000758831 -0.000000038 -0.000310999 7 1 -0.000066080 0.000000017 0.000002656 8 1 0.000043177 -0.000000030 -0.000064229 9 1 0.000041327 0.000000008 0.000061108 10 1 0.000038572 -0.000000008 -0.000086866 11 1 0.000090243 0.000000029 0.000058737 12 47 0.000432635 -0.000000008 0.000959243 13 47 -0.000015643 0.000000003 -0.000636077 14 47 -0.000517029 0.000000011 -0.000010378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000959243 RMS 0.000294164 Leave Link 716 at Fri May 23 16:09:42 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000708853 RMS 0.000146419 Search for a local minimum. Step number 38 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 34 35 36 37 38 Trust test= 1.43D+00 RLast= 1.66D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00843 0.01396 0.01983 0.01990 0.01996 Eigenvalues --- 0.01997 0.02086 0.02146 0.02171 0.02198 Eigenvalues --- 0.02225 0.02244 0.02244 0.05819 0.09010 Eigenvalues --- 0.12429 0.15412 0.16003 0.16043 0.16206 Eigenvalues --- 0.16635 0.22003 0.22076 0.24991 0.33236 Eigenvalues --- 0.35195 0.35250 0.35306 0.35311 0.35385 Eigenvalues --- 0.39224 0.41236 0.42479 0.44791 0.54562 Eigenvalues --- 0.583291000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.16573325D-06. Quartic linear search produced a step of 0.79022. Iteration 1 RMS(Cart)= 0.00245649 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65084 -0.00016 -0.00013 -0.00045 -0.00058 2.65026 R2 2.57766 0.00017 -0.00026 0.00049 0.00023 2.57789 R3 2.05018 0.00000 -0.00004 -0.00005 -0.00009 2.05009 R4 2.65925 0.00020 0.00025 0.00053 0.00078 2.66003 R5 2.05009 0.00000 -0.00002 0.00000 -0.00002 2.05007 R6 2.66116 -0.00020 -0.00013 -0.00056 -0.00069 2.66047 R7 2.05201 0.00000 0.00002 0.00000 0.00002 2.05203 R8 2.64904 0.00022 0.00036 0.00058 0.00094 2.64998 R9 2.05011 0.00000 -0.00004 0.00000 -0.00004 2.05007 R10 2.58024 -0.00043 -0.00095 -0.00095 -0.00190 2.57834 R11 2.04993 0.00003 0.00000 0.00006 0.00006 2.04999 R12 4.21248 -0.00036 -0.00479 -0.00053 -0.00532 4.20716 R13 9.19782 0.00002 -0.00653 0.00498 -0.00155 9.19627 R14 9.11559 0.00001 -0.00741 0.00256 -0.00484 9.11074 R15 5.22898 0.00071 -0.00063 0.00430 0.00366 5.23265 R16 5.08729 -0.00042 0.00174 -0.00111 0.00063 5.08793 A1 2.13119 -0.00001 -0.00045 -0.00019 -0.00064 2.13055 A2 2.10874 0.00009 0.00034 0.00065 0.00099 2.10973 A3 2.04326 -0.00008 0.00011 -0.00046 -0.00035 2.04291 A4 2.07665 0.00002 -0.00022 0.00016 -0.00005 2.07660 A5 2.08815 0.00006 0.00057 0.00035 0.00092 2.08908 A6 2.11838 -0.00007 -0.00036 -0.00051 -0.00087 2.11751 A7 2.07581 -0.00004 0.00033 -0.00007 0.00026 2.07608 A8 2.10460 -0.00006 -0.00026 -0.00043 -0.00068 2.10391 A9 2.10277 0.00010 -0.00007 0.00050 0.00042 2.10319 A10 2.07755 -0.00004 -0.00023 -0.00020 -0.00043 2.07712 A11 2.11590 0.00011 0.00000 0.00055 0.00055 2.11645 A12 2.08973 -0.00007 0.00023 -0.00035 -0.00012 2.08961 A13 2.13004 0.00011 -0.00041 0.00031 -0.00010 2.12993 A14 2.11138 -0.00016 -0.00004 -0.00077 -0.00080 2.11058 A15 2.04177 0.00006 0.00045 0.00046 0.00091 2.04267 A16 2.07513 -0.00002 0.00097 -0.00001 0.00097 2.07610 A17 2.10967 0.00000 -0.00283 -0.00030 -0.00313 2.10654 A18 1.85555 -0.00020 -0.00361 0.00026 -0.00335 1.85220 A19 2.41847 -0.00025 -0.00298 -0.00010 -0.00308 2.41539 A20 2.09839 0.00003 0.00185 0.00031 0.00216 2.10055 A21 2.35250 0.00022 0.00264 -0.00026 0.00238 2.35489 A22 1.78959 0.00027 0.00200 0.00011 0.00211 1.79170 A23 0.30880 -0.00025 -0.00015 0.00020 0.00005 0.30885 A24 5.21331 0.00009 0.00089 -0.00037 0.00052 5.21383 A25 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000709 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.007740 0.001800 NO RMS Displacement 0.002457 0.001200 NO Predicted change in Energy=-4.384266D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 16:09:45 2008, MaxMem= 62914560 cpu: 2.2 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013205 0.000017 0.011760 2 6 0 0.043801 0.000014 1.413057 3 6 0 1.301879 -0.000006 2.044449 4 6 0 2.463539 -0.000022 1.249078 5 6 0 2.331846 -0.000018 -0.147033 6 7 0 1.112368 0.000002 -0.758967 7 1 0 1.375637 -0.000009 3.127830 8 1 0 -0.966156 0.000032 -0.506708 9 1 0 -0.875955 0.000026 1.988342 10 1 0 3.451986 -0.000037 1.696153 11 1 0 3.205944 -0.000030 -0.789497 12 47 0 0.968503 0.000011 -2.980646 13 47 0 -0.413851 0.000016 -5.379904 14 47 0 2.277956 -0.000002 -5.437144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402457 0.000000 3 C 2.421007 1.407628 0.000000 4 C 2.768613 2.425288 1.407860 0.000000 5 C 2.350421 2.769302 2.421452 1.402309 0.000000 6 N 1.364160 2.420645 2.809814 2.420311 1.364401 7 H 3.411565 2.171228 1.085888 2.171000 3.411608 8 H 1.084862 2.169220 3.413560 3.852999 3.317558 9 H 2.156667 1.084851 2.178557 3.420341 3.853546 10 H 3.852886 3.419922 2.178134 1.084852 2.156861 11 H 3.317369 3.853621 3.414193 2.169551 1.084807 12 Ag 3.149324 4.489956 5.036141 4.486167 3.144529 13 Ag 5.406529 6.808360 7.620023 7.226533 5.909466 14 Ag 5.911004 7.205325 7.544996 6.688797 5.290385 6 7 8 9 10 6 N 0.000000 7 H 3.895702 0.000000 8 H 2.093776 4.323640 0.000000 9 H 3.391332 2.523509 2.496680 0.000000 10 H 3.391375 2.522087 4.936859 4.337793 0.000000 11 H 2.093799 4.323826 4.181674 4.937437 2.497797 12 Ag 2.226332 6.122028 3.140585 5.300270 5.295294 13 Ag 4.866457 8.693894 4.904394 7.382722 8.063205 14 Ag 4.821197 8.612372 5.901987 8.067527 7.229265 11 12 13 14 11 H 0.000000 12 Ag 3.131657 0.000000 13 Ag 5.845918 2.768997 0.000000 14 Ag 4.739387 2.783711 2.692415 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag3N(1+) Framework group C1[X(C5H5Ag3N)] Deg. of freedom 36 Full point group C1 Rotational constants (GHZ): 1.0652951 0.2250362 0.1857895 Leave Link 202 at Fri May 23 16:09:47 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 670.8458161783 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 16:09:48 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 2028 LenP2D= 9585. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 898 NPtTot= 145782 NUsed= 149852 NTot= 149868 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 16:09:54 2008, MaxMem= 62914560 cpu: 5.4 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 16:09:55 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 23 16:09:56 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 149852 LGW= 149851. Keep R1 integrals in memory in canonical form, NReq= 44955094. 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. Iteration 1 EE= -685.444038963699 Grad=2.221D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=2.91D-05 Max=6.42D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.91D-05 Max=5.54D-04 LinEq1: Iter= 2 NonCon= 1 RMS=7.37D-06 Max=2.21D-04 LinEq1: Iter= 3 NonCon= 1 RMS=6.00D-06 Max=2.24D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.61D-06 Max=9.06D-05 LinEq1: Iter= 5 NonCon= 1 RMS=1.76D-06 Max=5.48D-05 LinEq1: Iter= 6 NonCon= 1 RMS=7.67D-07 Max=1.72D-05 LinEq1: Iter= 7 NonCon= 1 RMS=2.84D-07 Max=6.53D-06 LinEq1: Iter= 8 NonCon= 1 RMS=1.64D-07 Max=4.71D-06 LinEq1: Iter= 9 NonCon= 1 RMS=7.63D-08 Max=1.66D-06 LinEq1: Iter= 10 NonCon= 1 RMS=3.60D-08 Max=7.07D-07 LinEq1: Iter= 11 NonCon= 1 RMS=1.57D-08 Max=2.94D-07 LinEq1: Iter= 12 NonCon= 1 RMS=6.31D-09 Max=9.28D-08 LinEq1: Iter= 13 NonCon= 0 RMS=2.64D-09 Max=2.76D-08 Linear equations converged to 8.910D-09 8.910D-08 after 13 iterations. Angle between quadratic step and gradient= 36.05 degrees. ILin= 1 X=0.000D+00 Y=-6.854440389637D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854440439036D+02 DE=-4.94D-06 ILin= 3 X=1.414D+00 Y=-6.854440430557D+02 DE=-4.09D-06 An expanding polynomial of degree 3 produced 1.0000 Iteration 2 EE= -685.444043903550 Delta-E= -0.000004939851 Grad=4.764D-06 QCNR: CnvC1=4.76D-11 CnvC2=4.76D-10 LinEq1: Iter= 0 NonCon= 1 RMS=1.71D-08 Max=2.59D-07 LinEq1: Iter= 1 NonCon= 1 RMS=1.27D-08 Max=2.98D-07 LinEq1: Iter= 2 NonCon= 1 RMS=3.91D-09 Max=9.92D-08 LinEq1: Iter= 3 NonCon= 1 RMS=2.43D-09 Max=3.81D-08 LinEq1: Iter= 4 NonCon= 1 RMS=1.29D-09 Max=2.82D-08 LinEq1: Iter= 5 NonCon= 1 RMS=7.92D-10 Max=1.76D-08 LinEq1: Iter= 6 NonCon= 1 RMS=6.75D-10 Max=1.32D-08 LinEq1: Iter= 7 NonCon= 1 RMS=2.63D-10 Max=6.13D-09 LinEq1: Iter= 8 NonCon= 1 RMS=1.64D-10 Max=4.32D-09 LinEq1: Iter= 9 NonCon= 1 RMS=6.90D-11 Max=1.82D-09 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-11 Max=3.18D-10 Linear equations converged to 4.764D-11 4.764D-10 after 10 iterations. Angle between quadratic step and gradient= 56.71 degrees. ILin= 1 X=0.000D+00 Y=-6.854440439035D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854440439036D+02 DE=-4.55D-12 Iteration 3 EE= -685.444043903554 Delta-E= -0.000000000005 Grad=6.169D-08 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.444043904 a.u. after 3 cycles Convg = 0.6169D-07 28 Fock formations. S**2 = 0.0000 -V/T = 2.6769 Leave Link 508 at Fri May 23 16:14:56 2008, MaxMem= 62914560 cpu: 296.4 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2028 LenP2D= 9585. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 16:15:04 2008, MaxMem= 62914560 cpu: 7.7 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 16:15:05 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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. Leave Link 703 at Fri May 23 16:15:52 2008, MaxMem= 62914560 cpu: 46.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.99146789D+00 6.52467131D-06-5.08209544D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000191219 0.000000009 0.000291232 2 6 0.000002657 -0.000000011 -0.000082457 3 6 0.000098345 0.000000022 0.000053277 4 6 -0.000035456 0.000000012 0.000035787 5 6 -0.000060953 -0.000000030 0.000354228 6 7 0.000212996 0.000000018 -0.000559402 7 1 -0.000027124 -0.000000016 -0.000005627 8 1 -0.000009065 0.000000002 -0.000002632 9 1 -0.000003346 0.000000003 -0.000000717 10 1 0.000034847 -0.000000011 -0.000063373 11 1 0.000035739 0.000000019 0.000011611 12 47 0.000418570 -0.000000048 0.000515646 13 47 0.000085304 0.000000011 -0.000535629 14 47 -0.000561296 0.000000021 -0.000011944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561296 RMS 0.000200517 Leave Link 716 at Fri May 23 16:15:52 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000569557 RMS 0.000122654 Search for a local minimum. Step number 39 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 34 35 36 37 38 39 Trust test= 1.36D+00 RLast= 1.12D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00892 0.01414 0.01983 0.01990 0.01996 Eigenvalues --- 0.01997 0.02086 0.02140 0.02146 0.02171 Eigenvalues --- 0.02198 0.02244 0.02244 0.05756 0.07799 Eigenvalues --- 0.11418 0.14286 0.15981 0.16003 0.16201 Eigenvalues --- 0.16542 0.21677 0.22065 0.24990 0.26481 Eigenvalues --- 0.35193 0.35258 0.35283 0.35309 0.35316 Eigenvalues --- 0.39138 0.41152 0.42853 0.45037 0.54402 Eigenvalues --- 0.703611000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.80128098D-06. Quartic linear search produced a step of 0.58190. Iteration 1 RMS(Cart)= 0.00250671 RMS(Int)= 0.00000325 Iteration 2 RMS(Cart)= 0.00000382 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65026 -0.00006 -0.00034 -0.00019 -0.00052 2.64973 R2 2.57789 0.00028 0.00013 0.00038 0.00052 2.57841 R3 2.05009 0.00001 -0.00005 -0.00002 -0.00007 2.05002 R4 2.66003 0.00004 0.00046 0.00022 0.00067 2.66070 R5 2.05007 0.00001 -0.00001 0.00001 0.00000 2.05007 R6 2.66047 -0.00002 -0.00040 -0.00021 -0.00061 2.65986 R7 2.05203 -0.00001 0.00001 0.00000 0.00001 2.05204 R8 2.64998 0.00000 0.00055 0.00027 0.00082 2.65080 R9 2.05007 0.00000 -0.00002 0.00000 -0.00003 2.05004 R10 2.57834 0.00016 -0.00111 -0.00030 -0.00140 2.57694 R11 2.04999 0.00002 0.00004 0.00004 0.00007 2.05006 R12 4.20716 -0.00004 -0.00309 0.00123 -0.00186 4.20530 R13 9.19627 0.00004 -0.00090 -0.00025 -0.00116 9.19511 R14 9.11074 0.00003 -0.00282 0.00366 0.00084 9.11158 R15 5.23265 0.00057 0.00213 0.00239 0.00453 5.23717 R16 5.08793 -0.00047 0.00037 -0.00043 -0.00006 5.08787 A1 2.13055 0.00005 -0.00037 -0.00008 -0.00045 2.13010 A2 2.10973 -0.00002 0.00058 0.00016 0.00074 2.11047 A3 2.04291 -0.00003 -0.00020 -0.00008 -0.00029 2.04262 A4 2.07660 0.00005 -0.00003 0.00010 0.00007 2.07667 A5 2.08908 -0.00004 0.00054 0.00008 0.00061 2.08969 A6 2.11751 -0.00001 -0.00051 -0.00018 -0.00068 2.11683 A7 2.07608 -0.00003 0.00015 -0.00003 0.00013 2.07620 A8 2.10391 -0.00003 -0.00040 -0.00030 -0.00070 2.10322 A9 2.10319 0.00005 0.00025 0.00033 0.00057 2.10377 A10 2.07712 0.00004 -0.00025 -0.00006 -0.00032 2.07680 A11 2.11645 0.00005 0.00032 0.00038 0.00070 2.11716 A12 2.08961 -0.00008 -0.00007 -0.00032 -0.00039 2.08923 A13 2.12993 0.00008 -0.00006 0.00013 0.00007 2.13001 A14 2.11058 -0.00008 -0.00047 -0.00052 -0.00099 2.10959 A15 2.04267 0.00000 0.00053 0.00038 0.00091 2.04359 A16 2.07610 -0.00018 0.00056 -0.00006 0.00050 2.07659 A17 2.10654 0.00017 -0.00182 0.00096 -0.00086 2.10568 A18 1.85220 -0.00009 -0.00195 -0.00106 -0.00300 1.84920 A19 2.41539 -0.00015 -0.00179 -0.00121 -0.00300 2.41239 A20 2.10055 0.00001 0.00126 -0.00090 0.00036 2.10091 A21 2.35489 0.00028 0.00139 0.00112 0.00251 2.35739 A22 1.79170 0.00033 0.00123 0.00127 0.00250 1.79420 A23 0.30885 -0.00032 0.00003 -0.00217 -0.00214 0.30671 A24 5.21383 0.00016 0.00030 0.00076 0.00106 5.21489 A25 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000570 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.008543 0.001800 NO RMS Displacement 0.002509 0.001200 NO Predicted change in Energy=-2.842132D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 16:15:57 2008, MaxMem= 62914560 cpu: 2.6 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012077 0.000017 0.010286 2 6 0 0.043482 0.000014 1.411364 3 6 0 1.301187 -0.000006 2.044291 4 6 0 2.463549 -0.000022 1.250519 5 6 0 2.333077 -0.000017 -0.146141 6 7 0 1.114859 0.000002 -0.758932 7 1 0 1.373002 -0.000009 3.127808 8 1 0 -0.964080 0.000032 -0.509843 9 1 0 -0.876510 0.000026 1.986271 10 1 0 3.451751 -0.000038 1.698099 11 1 0 3.208418 -0.000029 -0.786975 12 47 0 0.972424 0.000010 -2.979719 13 47 0 -0.418226 0.000017 -5.376949 14 47 0 2.273435 -0.000003 -5.439309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402179 0.000000 3 C 2.421123 1.407983 0.000000 4 C 2.768917 2.425406 1.407537 0.000000 5 C 2.350364 2.769127 2.421319 1.402741 0.000000 6 N 1.364434 2.420338 2.809409 2.420095 1.363660 7 H 3.411361 2.171129 1.085894 2.171061 3.411815 8 H 1.084825 2.169382 3.413947 3.853248 3.317156 9 H 2.156795 1.084852 2.178470 3.420136 3.853392 10 H 3.853156 3.420309 2.178250 1.084837 2.157001 11 H 3.317712 3.853507 3.413737 2.169381 1.084846 12 Ag 3.147915 4.488267 5.034755 4.485350 3.143332 13 Ag 5.402523 6.803997 7.617820 7.226892 5.910247 14 Ag 5.909454 7.204471 7.546491 6.692529 5.293504 6 7 8 9 10 6 N 0.000000 7 H 3.895303 0.000000 8 H 2.093808 4.323709 0.000000 9 H 3.391415 2.522581 2.497650 0.000000 10 H 3.390880 2.522947 4.937061 4.337844 0.000000 11 H 2.093747 4.323688 4.181692 4.937361 2.496959 12 Ag 2.225349 6.120649 3.138524 5.299020 5.294246 13 Ag 4.865843 8.691340 4.897619 7.377468 8.064306 14 Ag 4.821641 8.614306 5.897553 8.066064 7.234018 11 12 13 14 11 H 0.000000 12 Ag 3.131740 0.000000 13 Ag 5.849821 2.771394 0.000000 14 Ag 4.745356 2.782483 2.692383 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag3N(1+) Framework group C1[X(C5H5Ag3N)] Deg. of freedom 36 Full point group C1 Rotational constants (GHZ): 1.0654232 0.2250497 0.1858026 Leave Link 202 at Fri May 23 16:15:59 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 670.8734131919 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 16:16:00 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 2028 LenP2D= 9585. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 898 NPtTot= 145782 NUsed= 149852 NTot= 149868 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 16:16:06 2008, MaxMem= 62914560 cpu: 5.4 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 16:16:07 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 23 16:16:08 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 149852 LGW= 149851. Keep R1 integrals in memory in canonical form, NReq= 44955094. 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. Iteration 1 EE= -685.444043781505 Grad=2.001D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=2.86D-05 Max=5.06D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.53D-06 Max=2.67D-04 LinEq1: Iter= 2 NonCon= 1 RMS=6.12D-06 Max=1.47D-04 LinEq1: Iter= 3 NonCon= 1 RMS=4.10D-06 Max=1.19D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.62D-06 Max=8.96D-05 LinEq1: Iter= 5 NonCon= 1 RMS=1.11D-06 Max=4.15D-05 LinEq1: Iter= 6 NonCon= 1 RMS=6.37D-07 Max=1.62D-05 LinEq1: Iter= 7 NonCon= 1 RMS=1.74D-07 Max=3.61D-06 LinEq1: Iter= 8 NonCon= 1 RMS=1.21D-07 Max=2.83D-06 LinEq1: Iter= 9 NonCon= 1 RMS=4.29D-08 Max=8.02D-07 LinEq1: Iter= 10 NonCon= 1 RMS=2.39D-08 Max=3.83D-07 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=1.61D-07 LinEq1: Iter= 12 NonCon= 0 RMS=5.03D-09 Max=7.40D-08 Linear equations converged to 8.910D-09 8.910D-08 after 12 iterations. Angle between quadratic step and gradient= 39.61 degrees. ILin= 1 X=0.000D+00 Y=-6.854440437815D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854440481665D+02 DE=-4.39D-06 ILin= 3 X=1.414D+00 Y=-6.854440474141D+02 DE=-3.63D-06 An expanding polynomial of degree 3 produced 1.0000 Iteration 2 EE= -685.444048166507 Delta-E= -0.000004385002 Grad=5.464D-06 QCNR: CnvC1=5.46D-11 CnvC2=5.46D-10 LinEq1: Iter= 0 NonCon= 1 RMS=1.55D-08 Max=2.03D-07 LinEq1: Iter= 1 NonCon= 1 RMS=1.11D-08 Max=1.76D-07 LinEq1: Iter= 2 NonCon= 1 RMS=5.43D-09 Max=1.24D-07 LinEq1: Iter= 3 NonCon= 1 RMS=2.91D-09 Max=5.78D-08 LinEq1: Iter= 4 NonCon= 1 RMS=2.34D-09 Max=3.66D-08 LinEq1: Iter= 5 NonCon= 1 RMS=1.06D-09 Max=2.55D-08 LinEq1: Iter= 6 NonCon= 1 RMS=7.62D-10 Max=1.78D-08 LinEq1: Iter= 7 NonCon= 1 RMS=2.62D-10 Max=6.49D-09 LinEq1: Iter= 8 NonCon= 1 RMS=1.27D-10 Max=2.83D-09 LinEq1: Iter= 9 NonCon= 1 RMS=7.93D-11 Max=1.97D-09 LinEq1: Iter= 10 NonCon= 0 RMS=2.88D-11 Max=3.48D-10 Linear equations converged to 5.464D-11 5.464D-10 after 10 iterations. Angle between quadratic step and gradient= 52.98 degrees. ILin= 1 X=0.000D+00 Y=-6.854440481665D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854440481665D+02 DE=-2.27D-12 Iteration 3 EE= -685.444048166510 Delta-E= -0.000000000002 Grad=5.781D-08 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.444048167 a.u. after 3 cycles Convg = 0.5781D-07 27 Fock formations. S**2 = 0.0000 -V/T = 2.6769 Leave Link 508 at Fri May 23 16:20:55 2008, MaxMem= 62914560 cpu: 286.0 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2028 LenP2D= 9585. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 16:21:03 2008, MaxMem= 62914560 cpu: 7.7 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 16:21:04 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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. Leave Link 703 at Fri May 23 16:21:51 2008, MaxMem= 62914560 cpu: 46.2 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.98721448D+00 5.93668809D-06-5.07992111D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027302 -0.000000007 0.000189823 2 6 0.000144873 0.000000003 0.000123538 3 6 -0.000184596 -0.000000020 0.000095572 4 6 0.000009363 0.000000021 -0.000290147 5 6 0.000416044 0.000000003 0.000863392 6 7 -0.000231432 -0.000000034 -0.000734069 7 1 0.000025063 -0.000000003 -0.000011056 8 1 -0.000040318 0.000000033 0.000031777 9 1 -0.000031670 0.000000001 -0.000046747 10 1 0.000019898 0.000000000 -0.000018068 11 1 -0.000028139 0.000000009 -0.000046301 12 47 0.000299945 -0.000000033 0.000325358 13 47 0.000161894 0.000000009 -0.000422484 14 47 -0.000533621 0.000000018 -0.000060590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000863392 RMS 0.000239575 Leave Link 716 at Fri May 23 16:21:52 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000580976 RMS 0.000132824 Search for a local minimum. Step number 40 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 34 35 36 37 38 39 40 Trust test= 1.50D+00 RLast= 8.51D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00849 0.01399 0.01983 0.01990 0.01996 Eigenvalues --- 0.01997 0.02086 0.02096 0.02146 0.02171 Eigenvalues --- 0.02198 0.02244 0.02244 0.04844 0.06280 Eigenvalues --- 0.10826 0.14232 0.15967 0.16003 0.16207 Eigenvalues --- 0.16591 0.20873 0.22068 0.23506 0.24989 Eigenvalues --- 0.35192 0.35267 0.35281 0.35309 0.35316 Eigenvalues --- 0.39507 0.41126 0.43154 0.45448 0.54140 Eigenvalues --- 0.867961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.67223631D-06. Quartic linear search produced a step of 1.01326. Iteration 1 RMS(Cart)= 0.00371931 RMS(Int)= 0.00000680 Iteration 2 RMS(Cart)= 0.00000888 RMS(Int)= 0.00000262 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64973 0.00004 -0.00053 0.00002 -0.00051 2.64922 R2 2.57841 0.00020 0.00052 0.00011 0.00063 2.57904 R3 2.05002 0.00002 -0.00007 0.00001 -0.00006 2.04996 R4 2.66070 -0.00010 0.00068 -0.00006 0.00062 2.66132 R5 2.05007 0.00001 0.00000 0.00001 0.00001 2.05008 R6 2.65986 0.00013 -0.00062 0.00004 -0.00058 2.65927 R7 2.05204 -0.00001 0.00001 -0.00001 0.00000 2.05205 R8 2.65080 -0.00019 0.00083 -0.00009 0.00074 2.65153 R9 2.05004 0.00001 -0.00003 0.00001 -0.00002 2.05002 R10 2.57694 0.00058 -0.00142 0.00024 -0.00118 2.57577 R11 2.05006 0.00000 0.00008 0.00001 0.00008 2.05014 R12 4.20530 0.00002 -0.00188 0.00067 -0.00120 4.20410 R13 9.19511 0.00006 -0.00118 0.00116 -0.00002 9.19509 R14 9.11158 0.00007 0.00085 0.00458 0.00543 9.11701 R15 5.23717 0.00042 0.00459 0.00204 0.00664 5.24381 R16 5.08787 -0.00046 -0.00006 -0.00166 -0.00172 5.08615 A1 2.13010 0.00009 -0.00046 0.00015 -0.00031 2.12979 A2 2.11047 -0.00009 0.00075 -0.00007 0.00068 2.11114 A3 2.04262 -0.00001 -0.00029 -0.00008 -0.00037 2.04225 A4 2.07667 0.00006 0.00007 0.00006 0.00012 2.07679 A5 2.08969 -0.00010 0.00062 -0.00016 0.00046 2.09016 A6 2.11683 0.00004 -0.00069 0.00010 -0.00059 2.11624 A7 2.07620 -0.00002 0.00013 -0.00010 0.00002 2.07623 A8 2.10322 0.00002 -0.00071 0.00007 -0.00064 2.10257 A9 2.10377 0.00000 0.00058 0.00004 0.00062 2.10439 A10 2.07680 0.00008 -0.00032 0.00008 -0.00024 2.07656 A11 2.11716 -0.00003 0.00071 0.00001 0.00073 2.11788 A12 2.08923 -0.00005 -0.00039 -0.00009 -0.00049 2.08874 A13 2.13001 0.00004 0.00008 0.00012 0.00019 2.13020 A14 2.10959 0.00003 -0.00100 0.00003 -0.00097 2.10863 A15 2.04359 -0.00007 0.00092 -0.00015 0.00077 2.04436 A16 2.07659 -0.00026 0.00051 -0.00029 0.00021 2.07681 A17 2.10568 0.00018 -0.00087 -0.00008 -0.00096 2.10472 A18 1.84920 -0.00003 -0.00304 -0.00088 -0.00393 1.84527 A19 2.41239 -0.00008 -0.00304 -0.00125 -0.00428 2.40811 A20 2.10091 0.00009 0.00037 0.00038 0.00075 2.10166 A21 2.35739 0.00029 0.00254 0.00118 0.00371 2.36110 A22 1.79420 0.00035 0.00253 0.00154 0.00407 1.79827 A23 0.30671 -0.00026 -0.00217 -0.00116 -0.00332 0.30339 A24 5.21489 0.00011 0.00107 -0.00024 0.00082 5.21571 A25 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000581 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.013304 0.001800 NO RMS Displacement 0.003726 0.001200 NO Predicted change in Energy=-3.270260D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 16:21:55 2008, MaxMem= 62914560 cpu: 2.3 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010235 0.000017 0.008462 2 6 0 0.043124 0.000014 1.409353 3 6 0 1.300050 -0.000006 2.044549 4 6 0 2.463513 -0.000022 1.252941 5 6 0 2.335060 -0.000017 -0.144298 6 7 0 1.118418 0.000003 -0.758833 7 1 0 1.369341 -0.000009 3.128233 8 1 0 -0.961043 0.000032 -0.513782 9 1 0 -0.877505 0.000026 1.983251 10 1 0 3.451263 -0.000038 1.701490 11 1 0 3.211995 -0.000028 -0.783023 12 47 0 0.978052 0.000010 -2.979113 13 47 0 -0.424138 0.000018 -5.373682 14 47 0 2.266395 -0.000005 -5.444779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401908 0.000000 3 C 2.421260 1.408310 0.000000 4 C 2.769144 2.425438 1.407228 0.000000 5 C 2.350264 2.768899 2.421218 1.403131 0.000000 6 N 1.364770 2.420183 2.809260 2.420024 1.363037 7 H 3.411188 2.171036 1.085896 2.171159 3.412047 8 H 1.084793 2.169517 3.414323 3.853427 3.316747 9 H 2.156838 1.084858 2.178418 3.419906 3.853185 10 H 3.853351 3.420637 2.178396 1.084825 2.157045 11 H 3.318013 3.853343 3.413312 2.169188 1.084890 12 Ag 3.146794 4.486950 5.033971 4.485184 3.142872 13 Ag 5.398036 6.799111 7.615969 7.228462 5.912667 14 Ag 5.909389 7.205696 7.551414 6.700620 5.300925 6 7 8 9 10 6 N 0.000000 7 H 3.895156 0.000000 8 H 2.093850 4.323768 0.000000 9 H 3.391567 2.521766 2.498430 0.000000 10 H 3.390480 2.523885 4.937194 4.337929 0.000000 11 H 2.093717 4.323574 4.181714 4.937234 2.496008 12 Ag 2.224713 6.119867 3.136550 5.297938 5.293847 13 Ag 4.865831 8.689023 4.889468 7.370889 8.067019 14 Ag 4.824515 8.619816 5.893308 8.065961 7.243830 11 12 13 14 11 H 0.000000 12 Ag 3.132620 0.000000 13 Ag 5.856245 2.774906 0.000000 14 Ag 4.756692 2.781966 2.691472 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag3N(1+) Framework group C1[X(C5H5Ag3N)] Deg. of freedom 36 Full point group C1 Rotational constants (GHZ): 1.0661346 0.2249210 0.1857365 Leave Link 202 at Fri May 23 16:21:57 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 670.8191094431 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 16:21:59 2008, MaxMem= 62914560 cpu: 0.7 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 2028 LenP2D= 9587. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 898 NPtTot= 145782 NUsed= 149852 NTot= 149868 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 16:22:05 2008, MaxMem= 62914560 cpu: 5.4 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 16:22:06 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 23 16:22:07 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 149852 LGW= 149851. Keep R1 integrals in memory in canonical form, NReq= 44955094. 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. Iteration 1 EE= -685.444044630605 Grad=2.762D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=3.94D-05 Max=6.12D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.91D-06 Max=2.30D-04 LinEq1: Iter= 2 NonCon= 1 RMS=6.87D-06 Max=1.63D-04 LinEq1: Iter= 3 NonCon= 1 RMS=4.50D-06 Max=1.04D-04 LinEq1: Iter= 4 NonCon= 1 RMS=3.23D-06 Max=9.87D-05 LinEq1: Iter= 5 NonCon= 1 RMS=1.25D-06 Max=4.17D-05 LinEq1: Iter= 6 NonCon= 1 RMS=7.03D-07 Max=1.29D-05 LinEq1: Iter= 7 NonCon= 1 RMS=2.16D-07 Max=2.60D-06 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-07 Max=2.87D-06 LinEq1: Iter= 9 NonCon= 1 RMS=5.47D-08 Max=1.31D-06 LinEq1: Iter= 10 NonCon= 1 RMS=2.96D-08 Max=4.74D-07 LinEq1: Iter= 11 NonCon= 1 RMS=1.36D-08 Max=3.14D-07 LinEq1: Iter= 12 NonCon= 0 RMS=5.61D-09 Max=8.42D-08 Linear equations converged to 8.910D-09 8.910D-08 after 12 iterations. Angle between quadratic step and gradient= 39.11 degrees. ILin= 1 X=0.000D+00 Y=-6.854440446306D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854440530416D+02 DE=-8.41D-06 ILin= 3 X=1.414D+00 Y=-6.854440515986D+02 DE=-6.97D-06 An expanding polynomial of degree 3 produced 1.0000 Iteration 2 EE= -685.444053041640 Delta-E= -0.000008411036 Grad=5.946D-06 QCNR: CnvC1=5.95D-11 CnvC2=5.95D-10 LinEq1: Iter= 0 NonCon= 1 RMS=2.62D-08 Max=3.99D-07 LinEq1: Iter= 1 NonCon= 1 RMS=1.47D-08 Max=1.85D-07 LinEq1: Iter= 2 NonCon= 1 RMS=8.96D-09 Max=2.09D-07 LinEq1: Iter= 3 NonCon= 1 RMS=4.57D-09 Max=1.04D-07 LinEq1: Iter= 4 NonCon= 1 RMS=3.36D-09 Max=3.66D-08 LinEq1: Iter= 5 NonCon= 1 RMS=1.18D-09 Max=2.62D-08 LinEq1: Iter= 6 NonCon= 1 RMS=8.34D-10 Max=2.47D-08 LinEq1: Iter= 7 NonCon= 1 RMS=3.43D-10 Max=5.47D-09 LinEq1: Iter= 8 NonCon= 1 RMS=1.91D-10 Max=3.29D-09 LinEq1: Iter= 9 NonCon= 1 RMS=1.13D-10 Max=3.29D-09 LinEq1: Iter= 10 NonCon= 0 RMS=4.70D-11 Max=5.68D-10 Linear equations converged to 5.946D-11 5.946D-10 after 10 iterations. Angle between quadratic step and gradient= 57.04 degrees. ILin= 1 X=0.000D+00 Y=-6.854440530416D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854440530416D+02 DE=-5.46D-12 Iteration 3 EE= -685.444053041646 Delta-E= -0.000000000005 Grad=7.678D-08 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.444053042 a.u. after 3 cycles Convg = 0.7678D-07 27 Fock formations. S**2 = 0.0000 -V/T = 2.6769 Leave Link 508 at Fri May 23 16:26:55 2008, MaxMem= 62914560 cpu: 286.2 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2028 LenP2D= 9587. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 16:27:03 2008, MaxMem= 62914560 cpu: 7.8 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 16:27:04 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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. Leave Link 703 at Fri May 23 16:27:50 2008, MaxMem= 62914560 cpu: 46.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.98126520D+00 5.47448141D-06-5.07867251D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000150043 -0.000000034 0.000026403 2 6 0.000262829 -0.000000009 0.000317593 3 6 -0.000452565 0.000000022 0.000120762 4 6 0.000061786 0.000000016 -0.000588449 5 6 0.000841721 0.000000023 0.001264570 6 7 -0.000647119 -0.000000036 -0.000811598 7 1 0.000078056 -0.000000017 -0.000014919 8 1 -0.000071559 0.000000051 0.000068843 9 1 -0.000052321 -0.000000006 -0.000085013 10 1 0.000001575 0.000000002 0.000031311 11 1 -0.000089202 -0.000000012 -0.000097973 12 47 0.000168798 -0.000000024 0.000090430 13 47 0.000202228 0.000000008 -0.000255160 14 47 -0.000454272 0.000000016 -0.000066799 ------------------------------------------------------------------- Cartesian Forces: Max 0.001264570 RMS 0.000328992 Leave Link 716 at Fri May 23 16:27:51 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000928729 RMS 0.000160157 Search for a local minimum. Step number 41 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 Trust test= 1.49D+00 RLast= 1.28D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00681 0.01173 0.01910 0.01983 0.01990 Eigenvalues --- 0.01996 0.01997 0.02086 0.02146 0.02171 Eigenvalues --- 0.02198 0.02244 0.02244 0.03761 0.06149 Eigenvalues --- 0.10837 0.14333 0.15943 0.16003 0.16189 Eigenvalues --- 0.16780 0.19638 0.22068 0.22750 0.24985 Eigenvalues --- 0.35192 0.35266 0.35283 0.35309 0.35317 Eigenvalues --- 0.39795 0.41097 0.43265 0.45766 0.53531 Eigenvalues --- 0.852571000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.84144779D-06. Quartic linear search produced a step of 0.96115. Iteration 1 RMS(Cart)= 0.00479816 RMS(Int)= 0.00000968 Iteration 2 RMS(Cart)= 0.00001327 RMS(Int)= 0.00000373 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64922 0.00014 -0.00049 0.00018 -0.00031 2.64891 R2 2.57904 0.00008 0.00061 0.00008 0.00069 2.57973 R3 2.04996 0.00003 -0.00006 0.00005 -0.00001 2.04995 R4 2.66132 -0.00023 0.00059 -0.00029 0.00031 2.66163 R5 2.05008 0.00000 0.00001 0.00000 0.00001 2.05010 R6 2.65927 0.00026 -0.00056 0.00024 -0.00032 2.65896 R7 2.05205 -0.00001 0.00000 -0.00001 -0.00001 2.05204 R8 2.65153 -0.00036 0.00071 -0.00036 0.00035 2.65189 R9 2.05002 0.00001 -0.00002 0.00001 -0.00001 2.05002 R10 2.57577 0.00093 -0.00113 0.00072 -0.00041 2.57536 R11 2.05014 -0.00002 0.00008 -0.00003 0.00005 2.05019 R12 4.20410 0.00010 -0.00116 0.00188 0.00073 4.20483 R13 9.19509 0.00005 -0.00002 0.00350 0.00346 9.19855 R14 9.11701 0.00008 0.00522 0.00350 0.00872 9.12573 R15 5.24381 0.00023 0.00638 0.00215 0.00854 5.25235 R16 5.08615 -0.00040 -0.00165 -0.00274 -0.00439 5.08175 A1 2.12979 0.00013 -0.00030 0.00028 -0.00001 2.12977 A2 2.11114 -0.00015 0.00065 -0.00049 0.00016 2.11131 A3 2.04225 0.00003 -0.00035 0.00020 -0.00015 2.04210 A4 2.07679 0.00007 0.00012 0.00003 0.00015 2.07694 A5 2.09016 -0.00015 0.00044 -0.00037 0.00007 2.09023 A6 2.11624 0.00008 -0.00056 0.00034 -0.00022 2.11602 A7 2.07623 -0.00001 0.00002 -0.00013 -0.00011 2.07611 A8 2.10257 0.00007 -0.00062 0.00026 -0.00036 2.10221 A9 2.10439 -0.00006 0.00059 -0.00012 0.00047 2.10486 A10 2.07656 0.00011 -0.00023 0.00021 -0.00002 2.07654 A11 2.11788 -0.00010 0.00070 -0.00016 0.00053 2.11841 A12 2.08874 -0.00002 -0.00047 -0.00004 -0.00051 2.08823 A13 2.13020 0.00000 0.00018 0.00008 0.00026 2.13046 A14 2.10863 0.00013 -0.00093 0.00031 -0.00062 2.10801 A15 2.04436 -0.00013 0.00074 -0.00039 0.00036 2.04472 A16 2.07681 -0.00030 0.00020 -0.00047 -0.00027 2.07654 A17 2.10472 0.00016 -0.00092 -0.00058 -0.00151 2.10321 A18 1.84527 0.00002 -0.00377 -0.00079 -0.00456 1.84071 A19 2.40811 -0.00003 -0.00412 -0.00133 -0.00544 2.40267 A20 2.10166 0.00013 0.00072 0.00105 0.00178 2.10343 A21 2.36110 0.00028 0.00357 0.00126 0.00483 2.36594 A22 1.79827 0.00033 0.00391 0.00180 0.00571 1.80398 A23 0.30339 -0.00019 -0.00319 -0.00075 -0.00393 0.29946 A24 5.21571 0.00008 0.00079 -0.00008 0.00069 5.21641 A25 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000929 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.018247 0.001800 NO RMS Displacement 0.004808 0.001200 NO Predicted change in Energy=-3.933232D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 16:27:54 2008, MaxMem= 62914560 cpu: 2.3 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007504 0.000018 0.006375 2 6 0 0.042854 0.000014 1.407213 3 6 0 1.298467 -0.000006 2.045359 4 6 0 2.463511 -0.000022 1.256383 5 6 0 2.338055 -0.000016 -0.141316 6 7 0 1.123096 0.000004 -0.758692 7 1 0 1.364886 -0.000010 3.129219 8 1 0 -0.957102 0.000032 -0.518052 9 1 0 -0.878966 0.000026 1.979210 10 1 0 3.450519 -0.000038 1.706555 11 1 0 3.216780 -0.000026 -0.777618 12 47 0 0.984134 0.000008 -2.979450 13 47 0 -0.431178 0.000020 -5.371542 14 47 0 2.256739 -0.000006 -5.452874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401743 0.000000 3 C 2.421366 1.408472 0.000000 4 C 2.769194 2.425352 1.407058 0.000000 5 C 2.350204 2.768734 2.421217 1.403318 0.000000 6 N 1.365132 2.420345 2.809530 2.420174 1.362820 7 H 3.411101 2.170961 1.085893 2.171288 3.412251 8 H 1.084786 2.169461 3.414479 3.853468 3.316623 9 H 2.156739 1.084865 2.178437 3.419742 3.853032 10 H 3.853379 3.420787 2.178558 1.084822 2.156896 11 H 3.318231 3.853219 3.413082 2.169003 1.084914 12 Ag 3.146188 4.486515 5.034631 4.486740 3.144536 13 Ag 5.394580 6.795309 7.615910 7.232469 5.918100 14 Ag 5.910177 7.208473 7.559218 6.712442 5.312180 6 7 8 9 10 6 N 0.000000 7 H 3.895422 0.000000 8 H 2.094071 4.323681 0.000000 9 H 3.391808 2.521387 2.498485 0.000000 10 H 3.390330 2.524646 4.937206 4.338062 0.000000 11 H 2.093770 4.323527 4.181946 4.937129 2.495145 12 Ag 2.225101 6.120523 3.134785 5.297117 5.295441 13 Ag 4.867664 8.688428 4.881901 7.364379 8.072609 14 Ag 4.829129 8.628309 5.889078 8.066506 7.258273 11 12 13 14 11 H 0.000000 12 Ag 3.135725 0.000000 13 Ag 5.866152 2.779427 0.000000 14 Ag 4.772807 2.781609 2.689148 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag3N(1+) Framework group C1[X(C5H5Ag3N)] Deg. of freedom 36 Full point group C1 Rotational constants (GHZ): 1.0677612 0.2246197 0.1855801 Leave Link 202 at Fri May 23 16:27:56 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 670.6718318770 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 16:27:57 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 2028 LenP2D= 9585. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 898 NPtTot= 145782 NUsed= 149852 NTot= 149868 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 16:28:03 2008, MaxMem= 62914560 cpu: 5.4 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 16:28:04 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 23 16:28:05 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 149852 LGW= 149851. Keep R1 integrals in memory in canonical form, NReq= 44955094. 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. Iteration 1 EE= -685.444045911870 Grad=3.466D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=4.73D-05 Max=7.51D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.13D-06 Max=2.87D-04 LinEq1: Iter= 2 NonCon= 1 RMS=6.30D-06 Max=1.62D-04 LinEq1: Iter= 3 NonCon= 1 RMS=3.43D-06 Max=1.13D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.46D-06 Max=8.44D-05 LinEq1: Iter= 5 NonCon= 1 RMS=1.26D-06 Max=3.05D-05 LinEq1: Iter= 6 NonCon= 1 RMS=8.04D-07 Max=1.26D-05 LinEq1: Iter= 7 NonCon= 1 RMS=2.42D-07 Max=2.23D-06 LinEq1: Iter= 8 NonCon= 1 RMS=1.62D-07 Max=3.99D-06 LinEq1: Iter= 9 NonCon= 1 RMS=5.43D-08 Max=1.09D-06 LinEq1: Iter= 10 NonCon= 1 RMS=2.99D-08 Max=5.25D-07 LinEq1: Iter= 11 NonCon= 1 RMS=1.25D-08 Max=2.41D-07 LinEq1: Iter= 12 NonCon= 0 RMS=4.03D-09 Max=7.33D-08 Linear equations converged to 8.910D-09 8.910D-08 after 12 iterations. Angle between quadratic step and gradient= 37.48 degrees. ILin= 1 X=0.000D+00 Y=-6.854440459119D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854440587727D+02 DE=-1.29D-05 ILin= 3 X=1.414D+00 Y=-6.854440565664D+02 DE=-1.07D-05 An expanding polynomial of degree 3 produced 1.0000 Iteration 2 EE= -685.444058772681 Delta-E= -0.000012860812 Grad=5.226D-06 QCNR: CnvC1=5.23D-11 CnvC2=5.23D-10 LinEq1: Iter= 0 NonCon= 1 RMS=3.55D-08 Max=5.56D-07 LinEq1: Iter= 1 NonCon= 1 RMS=1.72D-08 Max=2.14D-07 LinEq1: Iter= 2 NonCon= 1 RMS=1.13D-08 Max=2.49D-07 LinEq1: Iter= 3 NonCon= 1 RMS=6.06D-09 Max=1.52D-07 LinEq1: Iter= 4 NonCon= 1 RMS=4.26D-09 Max=5.09D-08 LinEq1: Iter= 5 NonCon= 1 RMS=1.47D-09 Max=2.76D-08 LinEq1: Iter= 6 NonCon= 1 RMS=7.71D-10 Max=1.97D-08 LinEq1: Iter= 7 NonCon= 1 RMS=4.49D-10 Max=9.12D-09 LinEq1: Iter= 8 NonCon= 1 RMS=2.27D-10 Max=4.43D-09 LinEq1: Iter= 9 NonCon= 1 RMS=1.53D-10 Max=3.71D-09 LinEq1: Iter= 10 NonCon= 1 RMS=6.98D-11 Max=1.06D-09 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-11 Max=4.28D-10 Linear equations converged to 5.226D-11 5.226D-10 after 11 iterations. Angle between quadratic step and gradient= 57.82 degrees. ILin= 1 X=0.000D+00 Y=-6.854440587727D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854440587727D+02 DE=-5.68D-12 Iteration 3 EE= -685.444058772687 Delta-E= -0.000000000006 Grad=7.239D-08 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.444058773 a.u. after 3 cycles Convg = 0.7239D-07 28 Fock formations. S**2 = 0.0000 -V/T = 2.6769 Leave Link 508 at Fri May 23 16:33:02 2008, MaxMem= 62914560 cpu: 295.9 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2028 LenP2D= 9585. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 16:33:11 2008, MaxMem= 62914560 cpu: 7.7 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 16:33:11 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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. Leave Link 703 at Fri May 23 16:33:58 2008, MaxMem= 62914560 cpu: 45.9 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.97321957D+00 4.71656453D-06-5.07958307D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000323050 -0.000000047 -0.000150437 2 6 0.000310015 0.000000009 0.000414243 3 6 -0.000591514 -0.000000009 0.000117956 4 6 0.000101338 0.000000019 -0.000730798 5 6 0.001007714 0.000000054 0.001347409 6 7 -0.000932769 -0.000000068 -0.000738972 7 1 0.000116583 -0.000000005 -0.000015540 8 1 -0.000074677 0.000000055 0.000075550 9 1 -0.000055197 -0.000000007 -0.000095468 10 1 -0.000016866 0.000000012 0.000074571 11 1 -0.000127106 -0.000000032 -0.000133615 12 47 0.000047545 0.000000008 -0.000061755 13 47 0.000150100 0.000000004 -0.000037083 14 47 -0.000258216 0.000000008 -0.000066061 ------------------------------------------------------------------- Cartesian Forces: Max 0.001347409 RMS 0.000369302 Leave Link 716 at Fri May 23 16:33:58 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001011300 RMS 0.000163239 Search for a local minimum. Step number 42 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 42 Trust test= 1.46D+00 RLast= 1.76D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00607 0.01118 0.01921 0.01983 0.01990 Eigenvalues --- 0.01996 0.01997 0.02086 0.02146 0.02171 Eigenvalues --- 0.02198 0.02244 0.02244 0.03503 0.06151 Eigenvalues --- 0.10739 0.14429 0.15915 0.16004 0.16181 Eigenvalues --- 0.16986 0.18496 0.22065 0.22453 0.24981 Eigenvalues --- 0.35192 0.35263 0.35284 0.35309 0.35317 Eigenvalues --- 0.40055 0.41062 0.43261 0.45823 0.52589 Eigenvalues --- 0.718911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.31181009D-06. Quartic linear search produced a step of 0.82954. Iteration 1 RMS(Cart)= 0.00649188 RMS(Int)= 0.00002230 Iteration 2 RMS(Cart)= 0.00002126 RMS(Int)= 0.00000677 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64891 0.00019 -0.00026 0.00034 0.00008 2.64899 R2 2.57973 -0.00012 0.00057 -0.00022 0.00035 2.58008 R3 2.04995 0.00003 -0.00001 0.00004 0.00003 2.04998 R4 2.66163 -0.00029 0.00025 -0.00045 -0.00019 2.66143 R5 2.05010 0.00000 0.00001 0.00000 0.00002 2.05012 R6 2.65896 0.00031 -0.00027 0.00040 0.00013 2.65909 R7 2.05204 -0.00001 -0.00001 -0.00001 -0.00002 2.05202 R8 2.65189 -0.00044 0.00029 -0.00054 -0.00025 2.65164 R9 2.05002 0.00001 -0.00001 0.00002 0.00001 2.05003 R10 2.57536 0.00101 -0.00034 0.00097 0.00063 2.57598 R11 2.05019 -0.00003 0.00004 -0.00005 -0.00001 2.05018 R12 4.20483 0.00011 0.00061 0.00096 0.00159 4.20642 R13 9.19855 -0.00001 0.00287 -0.00440 -0.00155 9.19700 R14 9.12573 0.00007 0.00723 0.00489 0.01211 9.13784 R15 5.25235 0.00006 0.00709 -0.00082 0.00630 5.25865 R16 5.08175 -0.00022 -0.00364 -0.00029 -0.00394 5.07782 A1 2.12977 0.00014 -0.00001 0.00031 0.00030 2.13007 A2 2.11131 -0.00017 0.00014 -0.00055 -0.00041 2.11090 A3 2.04210 0.00003 -0.00012 0.00024 0.00011 2.04222 A4 2.07694 0.00005 0.00013 -0.00003 0.00010 2.07704 A5 2.09023 -0.00015 0.00006 -0.00044 -0.00038 2.08984 A6 2.11602 0.00010 -0.00018 0.00047 0.00028 2.11630 A7 2.07611 0.00000 -0.00009 -0.00010 -0.00019 2.07592 A8 2.10221 0.00011 -0.00030 0.00046 0.00016 2.10238 A9 2.10486 -0.00011 0.00039 -0.00036 0.00003 2.10489 A10 2.07654 0.00011 -0.00002 0.00024 0.00022 2.07676 A11 2.11841 -0.00014 0.00044 -0.00045 -0.00001 2.11841 A12 2.08823 0.00003 -0.00042 0.00021 -0.00022 2.08801 A13 2.13046 -0.00003 0.00022 -0.00004 0.00018 2.13064 A14 2.10801 0.00020 -0.00051 0.00066 0.00014 2.10815 A15 2.04472 -0.00016 0.00030 -0.00062 -0.00032 2.04439 A16 2.07654 -0.00026 -0.00022 -0.00039 -0.00061 2.07593 A17 2.10321 0.00013 -0.00125 -0.00002 -0.00128 2.10193 A18 1.84071 0.00004 -0.00379 -0.00229 -0.00607 1.83464 A19 2.40267 0.00001 -0.00451 -0.00233 -0.00683 2.39583 A20 2.10343 0.00013 0.00147 0.00041 0.00189 2.10533 A21 2.36594 0.00022 0.00401 0.00268 0.00668 2.37262 A22 1.80398 0.00024 0.00473 0.00272 0.00745 1.81142 A23 0.29946 -0.00011 -0.00326 -0.00231 -0.00555 0.29390 A24 5.21641 0.00004 0.00058 0.00010 0.00065 5.21706 A25 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001011 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.023105 0.001800 NO RMS Displacement 0.006506 0.001200 NO Predicted change in Energy=-3.610785D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 16:34:01 2008, MaxMem= 62914560 cpu: 2.3 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003750 0.000018 0.003325 2 6 0 0.042474 0.000013 1.404346 3 6 0 1.296041 -0.000007 2.046274 4 6 0 2.463398 -0.000021 1.260594 5 6 0 2.342263 -0.000015 -0.137354 6 7 0 1.129030 0.000004 -0.758844 7 1 0 1.359328 -0.000011 3.130313 8 1 0 -0.952027 0.000032 -0.523521 9 1 0 -0.881255 0.000025 1.973272 10 1 0 3.449117 -0.000037 1.713598 11 1 0 3.222851 -0.000025 -0.771067 12 47 0 0.993057 0.000005 -2.980630 13 47 0 -0.440750 0.000023 -5.365573 14 47 0 2.244512 -0.000009 -5.463962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401784 0.000000 3 C 2.421383 1.408369 0.000000 4 C 2.769032 2.425188 1.407130 0.000000 5 C 2.350227 2.768731 2.421324 1.403186 0.000000 6 N 1.365317 2.420743 2.810085 2.420467 1.363152 7 H 3.411163 2.170959 1.085884 2.171363 3.412302 8 H 1.084803 2.169264 3.414331 3.853335 3.316847 9 H 2.156550 1.084874 2.178520 3.419739 3.853027 10 H 3.853222 3.420650 2.178625 1.084830 2.156652 11 H 3.318228 3.853209 3.413210 2.168966 1.084908 12 Ag 3.146047 4.486828 5.036027 4.488862 3.147154 13 Ag 5.386653 6.787143 7.612615 7.234649 5.922789 14 Ag 5.911506 7.212672 7.569890 6.728117 5.327505 6 7 8 9 10 6 N 0.000000 7 H 3.895969 0.000000 8 H 2.094320 4.323525 0.000000 9 H 3.392006 2.521698 2.497796 0.000000 10 H 3.390541 2.524737 4.937081 4.338151 0.000000 11 H 2.093856 4.323596 4.182210 4.937113 2.494946 12 Ag 2.225944 6.121910 3.133806 5.296621 5.297925 13 Ag 4.866843 8.684489 4.868969 7.352053 8.077482 14 Ag 4.835539 8.639740 5.884370 8.067395 7.277942 11 12 13 14 11 H 0.000000 12 Ag 3.139132 0.000000 13 Ag 5.876347 2.782760 0.000000 14 Ag 4.793789 2.780841 2.687064 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag3N(1+) Framework group C1[X(C5H5Ag3N)] Deg. of freedom 36 Full point group C1 Rotational constants (GHZ): 1.0691984 0.2243506 0.1854397 Leave Link 202 at Fri May 23 16:34:03 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 670.5357099726 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 16:34:04 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 2028 LenP2D= 9584. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 898 NPtTot= 145782 NUsed= 149852 NTot= 149868 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 16:34:10 2008, MaxMem= 62914560 cpu: 5.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 16:34:11 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 23 16:34:18 2008, MaxMem= 62914560 cpu: 1.7 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 149852 LGW= 149851. Keep R1 integrals in memory in canonical form, NReq= 44955094. 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. Iteration 1 EE= -685.444040922181 Grad=4.569D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=6.43D-05 Max=1.05D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.26D-05 Max=3.60D-04 LinEq1: Iter= 2 NonCon= 1 RMS=8.67D-06 Max=2.43D-04 LinEq1: Iter= 3 NonCon= 1 RMS=6.30D-06 Max=1.54D-04 LinEq1: Iter= 4 NonCon= 1 RMS=4.43D-06 Max=1.42D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.92D-06 Max=4.93D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.00D-06 Max=1.68D-05 LinEq1: Iter= 7 NonCon= 1 RMS=2.90D-07 Max=3.93D-06 LinEq1: Iter= 8 NonCon= 1 RMS=2.05D-07 Max=5.43D-06 LinEq1: Iter= 9 NonCon= 1 RMS=6.16D-08 Max=9.84D-07 LinEq1: Iter= 10 NonCon= 1 RMS=3.16D-08 Max=5.32D-07 LinEq1: Iter= 11 NonCon= 1 RMS=1.38D-08 Max=2.97D-07 LinEq1: Iter= 12 NonCon= 1 RMS=6.72D-09 Max=1.07D-07 LinEq1: Iter= 13 NonCon= 0 RMS=3.06D-09 Max=4.91D-08 Linear equations converged to 8.910D-09 8.910D-08 after 13 iterations. Angle between quadratic step and gradient= 38.15 degrees. ILin= 1 X=0.000D+00 Y=-6.854440409222D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854440639593D+02 DE=-2.30D-05 ILin= 3 X=1.414D+00 Y=-6.854440600072D+02 DE=-1.91D-05 An expanding polynomial of degree 3 produced 1.0000 Iteration 2 EE= -685.444063959321 Delta-E= -0.000023037139 Grad=5.391D-06 QCNR: CnvC1=5.39D-11 CnvC2=5.39D-10 LinEq1: Iter= 0 NonCon= 1 RMS=6.81D-08 Max=9.55D-07 LinEq1: Iter= 1 NonCon= 1 RMS=2.45D-08 Max=3.68D-07 LinEq1: Iter= 2 NonCon= 1 RMS=2.26D-08 Max=5.29D-07 LinEq1: Iter= 3 NonCon= 1 RMS=1.10D-08 Max=2.33D-07 LinEq1: Iter= 4 NonCon= 1 RMS=6.79D-09 Max=1.09D-07 LinEq1: Iter= 5 NonCon= 1 RMS=2.25D-09 Max=4.68D-08 LinEq1: Iter= 6 NonCon= 1 RMS=1.56D-09 Max=4.61D-08 LinEq1: Iter= 7 NonCon= 1 RMS=8.24D-10 Max=1.60D-08 LinEq1: Iter= 8 NonCon= 1 RMS=3.80D-10 Max=8.24D-09 LinEq1: Iter= 9 NonCon= 1 RMS=1.98D-10 Max=5.73D-09 LinEq1: Iter= 10 NonCon= 1 RMS=9.31D-11 Max=1.66D-09 LinEq1: Iter= 11 NonCon= 1 RMS=3.17D-11 Max=7.82D-10 LinEq1: Iter= 12 NonCon= 0 RMS=1.36D-11 Max=1.95D-10 Linear equations converged to 5.391D-11 5.391D-10 after 12 iterations. Angle between quadratic step and gradient= 46.00 degrees. ILin= 1 X=0.000D+00 Y=-6.854440639593D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854440639593D+02 DE=-1.18D-11 Iteration 3 EE= -685.444063959332 Delta-E= -0.000000000012 Grad=7.651D-08 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.444063959 a.u. after 3 cycles Convg = 0.7651D-07 30 Fock formations. S**2 = 0.0000 -V/T = 2.6769 Leave Link 508 at Fri May 23 16:39:36 2008, MaxMem= 62914560 cpu: 316.2 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2028 LenP2D= 9584. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 16:39:44 2008, MaxMem= 62914560 cpu: 7.7 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 16:39:45 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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. Leave Link 703 at Fri May 23 16:40:31 2008, MaxMem= 62914560 cpu: 46.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.96337205D+00 4.80973834D-06-5.08140730D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000402702 -0.000000044 -0.000243153 2 6 0.000249731 0.000000003 0.000353051 3 6 -0.000514998 0.000000033 0.000084344 4 6 0.000107952 -0.000000003 -0.000629148 5 6 0.000810798 0.000000058 0.001054708 6 7 -0.000896727 -0.000000059 -0.000500570 7 1 0.000115664 -0.000000013 -0.000011974 8 1 -0.000052681 0.000000031 0.000050980 9 1 -0.000035681 -0.000000009 -0.000071840 10 1 -0.000024084 0.000000011 0.000082498 11 1 -0.000114659 -0.000000045 -0.000124532 12 47 -0.000064120 0.000000038 -0.000069447 13 47 0.000079633 0.000000001 0.000107690 14 47 -0.000063530 -0.000000001 -0.000082609 ------------------------------------------------------------------- Cartesian Forces: Max 0.001054708 RMS 0.000309058 Leave Link 716 at Fri May 23 16:40:32 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000780974 RMS 0.000129564 Search for a local minimum. Step number 43 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 42 43 Trust test= 1.44D+00 RLast= 2.07D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00486 0.01194 0.01977 0.01983 0.01990 Eigenvalues --- 0.01996 0.01997 0.02086 0.02146 0.02171 Eigenvalues --- 0.02198 0.02244 0.02244 0.03439 0.06163 Eigenvalues --- 0.10917 0.14458 0.15742 0.16005 0.16119 Eigenvalues --- 0.16690 0.17152 0.22033 0.22136 0.24972 Eigenvalues --- 0.35192 0.35250 0.35283 0.35309 0.35314 Eigenvalues --- 0.40154 0.40760 0.41971 0.44423 0.49571 Eigenvalues --- 0.584851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.11023993D-06. Quartic linear search produced a step of 0.76236. Iteration 1 RMS(Cart)= 0.00631514 RMS(Int)= 0.00002555 Iteration 2 RMS(Cart)= 0.00001635 RMS(Int)= 0.00000874 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64899 0.00017 0.00006 0.00040 0.00045 2.64944 R2 2.58008 -0.00028 0.00027 -0.00055 -0.00028 2.57979 R3 2.04998 0.00002 0.00002 0.00004 0.00007 2.05005 R4 2.66143 -0.00025 -0.00015 -0.00050 -0.00065 2.66078 R5 2.05012 0.00000 0.00001 0.00000 0.00001 2.05012 R6 2.65909 0.00025 0.00010 0.00046 0.00057 2.65966 R7 2.05202 -0.00001 -0.00001 -0.00001 -0.00002 2.05200 R8 2.65164 -0.00037 -0.00019 -0.00063 -0.00082 2.65082 R9 2.05003 0.00001 0.00001 0.00002 0.00003 2.05006 R10 2.57598 0.00078 0.00048 0.00096 0.00144 2.57742 R11 2.05018 -0.00002 -0.00001 -0.00006 -0.00006 2.05012 R12 4.20642 0.00002 0.00121 -0.00001 0.00124 4.20766 R13 9.19700 -0.00005 -0.00118 -0.00546 -0.00668 9.19032 R14 9.13784 0.00008 0.00924 0.00318 0.01241 9.15025 R15 5.25865 -0.00006 0.00480 -0.00316 0.00168 5.26033 R16 5.07782 -0.00005 -0.00300 0.00080 -0.00220 5.07561 A1 2.13007 0.00011 0.00023 0.00030 0.00053 2.13060 A2 2.11090 -0.00012 -0.00031 -0.00049 -0.00080 2.11009 A3 2.04222 0.00001 0.00009 0.00019 0.00028 2.04249 A4 2.07704 0.00003 0.00008 -0.00010 -0.00002 2.07702 A5 2.08984 -0.00011 -0.00029 -0.00038 -0.00067 2.08917 A6 2.11630 0.00008 0.00022 0.00048 0.00070 2.11699 A7 2.07592 0.00000 -0.00015 -0.00005 -0.00020 2.07572 A8 2.10238 0.00011 0.00012 0.00057 0.00069 2.10307 A9 2.10489 -0.00010 0.00002 -0.00052 -0.00049 2.10439 A10 2.07676 0.00006 0.00017 0.00020 0.00037 2.07714 A11 2.11841 -0.00013 -0.00001 -0.00062 -0.00062 2.11779 A12 2.08801 0.00007 -0.00016 0.00041 0.00025 2.08826 A13 2.13064 -0.00004 0.00014 -0.00012 0.00002 2.13066 A14 2.10815 0.00018 0.00011 0.00084 0.00095 2.10911 A15 2.04439 -0.00015 -0.00025 -0.00073 -0.00097 2.04342 A16 2.07593 -0.00016 -0.00047 -0.00024 -0.00070 2.07523 A17 2.10193 0.00004 -0.00098 -0.00009 -0.00108 2.10085 A18 1.83464 0.00004 -0.00463 -0.00120 -0.00582 1.82881 A19 2.39583 0.00004 -0.00521 -0.00103 -0.00623 2.38960 A20 2.10533 0.00012 0.00144 0.00032 0.00178 2.10711 A21 2.37262 0.00012 0.00510 0.00144 0.00652 2.37915 A22 1.81142 0.00012 0.00568 0.00126 0.00694 1.81836 A23 0.29390 -0.00001 -0.00423 -0.00094 -0.00515 0.28875 A24 5.21706 -0.00002 0.00050 -0.00054 -0.00007 5.21699 A25 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000781 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.020773 0.001800 NO RMS Displacement 0.006316 0.001200 NO Predicted change in Energy=-2.728714D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 16:40:35 2008, MaxMem= 62914560 cpu: 2.3 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000005 0.000017 0.000129 2 6 0 0.042106 0.000013 1.401521 3 6 0 1.293483 -0.000006 2.046957 4 6 0 2.463227 -0.000021 1.264297 5 6 0 2.346465 -0.000015 -0.133589 6 7 0 1.134501 0.000003 -0.759212 7 1 0 1.354347 -0.000010 3.131124 8 1 0 -0.947172 0.000032 -0.528766 9 1 0 -0.883682 0.000024 1.967099 10 1 0 3.447437 -0.000036 1.720608 11 1 0 3.228384 -0.000025 -0.765389 12 47 0 1.001468 0.000004 -2.981833 13 47 0 -0.449798 0.000027 -5.357231 14 47 0 2.233520 -0.000011 -5.474945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402024 0.000000 3 C 2.421278 1.408024 0.000000 4 C 2.768678 2.425006 1.407430 0.000000 5 C 2.350267 2.768869 2.421478 1.402754 0.000000 6 N 1.365167 2.421176 2.810669 2.420764 1.363913 7 H 3.411358 2.171060 1.085874 2.171326 3.412132 8 H 1.084838 2.169027 3.413925 3.853037 3.317259 9 H 2.156356 1.084878 2.178628 3.419901 3.853146 10 H 3.852899 3.420248 2.178537 1.084846 2.156429 11 H 3.317898 3.853293 3.413669 2.169122 1.084874 12 Ag 3.145636 4.487111 5.037261 4.490697 3.149843 13 Ag 5.376210 6.776629 7.606644 7.233972 5.924991 14 Ag 5.913123 7.217207 7.580414 6.743155 5.342549 6 7 8 9 10 6 N 0.000000 7 H 3.896542 0.000000 8 H 2.094389 4.323399 0.000000 9 H 3.392025 2.522643 2.496673 0.000000 10 H 3.391043 2.524001 4.936828 4.338128 0.000000 11 H 2.093892 4.323751 4.182255 4.937163 2.495629 12 Ag 2.226599 6.123133 3.132847 5.295821 5.300539 13 Ag 4.863310 8.677967 4.854014 7.337170 8.079867 14 Ag 4.842105 8.650859 5.880602 8.068516 7.297230 11 12 13 14 11 H 0.000000 12 Ag 3.141939 0.000000 13 Ag 5.883370 2.783647 0.000000 14 Ag 4.813488 2.780927 2.685899 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag3N(1+) Framework group C1[X(C5H5Ag3N)] Deg. of freedom 36 Full point group C1 Rotational constants (GHZ): 1.0699753 0.2241946 0.1853564 Leave Link 202 at Fri May 23 16:40:37 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 670.4519331380 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 16:40:38 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 2028 LenP2D= 9582. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 898 NPtTot= 145782 NUsed= 149852 NTot= 149868 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 16:40:44 2008, MaxMem= 62914560 cpu: 5.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 16:40:44 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 23 16:40:45 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 149852 LGW= 149851. Keep R1 integrals in memory in canonical form, NReq= 44955094. 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. Iteration 1 EE= -685.444045497316 Grad=4.426D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=6.36D-05 Max=1.20D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.23D-05 Max=3.73D-04 LinEq1: Iter= 2 NonCon= 1 RMS=8.16D-06 Max=2.18D-04 LinEq1: Iter= 3 NonCon= 1 RMS=6.10D-06 Max=1.69D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.97D-06 Max=1.05D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.64D-06 Max=2.85D-05 LinEq1: Iter= 6 NonCon= 1 RMS=8.31D-07 Max=1.71D-05 LinEq1: Iter= 7 NonCon= 1 RMS=2.74D-07 Max=5.19D-06 LinEq1: Iter= 8 NonCon= 1 RMS=1.93D-07 Max=5.59D-06 LinEq1: Iter= 9 NonCon= 1 RMS=5.60D-08 Max=1.12D-06 LinEq1: Iter= 10 NonCon= 1 RMS=2.81D-08 Max=6.20D-07 LinEq1: Iter= 11 NonCon= 1 RMS=1.27D-08 Max=2.66D-07 LinEq1: Iter= 12 NonCon= 1 RMS=6.97D-09 Max=1.00D-07 LinEq1: Iter= 13 NonCon= 0 RMS=2.02D-09 Max=3.41D-08 Linear equations converged to 8.910D-09 8.910D-08 after 13 iterations. Angle between quadratic step and gradient= 38.60 degrees. ILin= 1 X=0.000D+00 Y=-6.854440454973D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854440675769D+02 DE=-2.21D-05 ILin= 3 X=1.414D+00 Y=-6.854440637888D+02 DE=-1.83D-05 Reject polynomial minimum 1.000D+00. ILin= 4 X=2.000D+00 Y=-6.854440454978D+02 DE=-4.84D-10 Reject polynomial minimum 1.000D+00. ILin= 5 X=2.828D+00 Y=-6.854439937631D+02 DE= 5.17D-05 Reject polynomial minimum 1.000D+00. ILin= 6 X=4.000D+00 Y=-6.854438688646D+02 DE= 1.77D-04 An expanding polynomial of degree 6 produced 1.0000 Iteration 2 EE= -685.444067576916 Delta-E= -0.000022079600 Grad=5.719D-06 QCNR: CnvC1=5.72D-11 CnvC2=5.72D-10 LinEq1: Iter= 0 NonCon= 1 RMS=6.53D-08 Max=9.51D-07 LinEq1: Iter= 1 NonCon= 1 RMS=2.14D-08 Max=3.47D-07 LinEq1: Iter= 2 NonCon= 1 RMS=2.06D-08 Max=5.23D-07 LinEq1: Iter= 3 NonCon= 1 RMS=8.88D-09 Max=1.53D-07 LinEq1: Iter= 4 NonCon= 1 RMS=5.49D-09 Max=9.15D-08 LinEq1: Iter= 5 NonCon= 1 RMS=1.97D-09 Max=4.19D-08 LinEq1: Iter= 6 NonCon= 1 RMS=1.35D-09 Max=3.95D-08 LinEq1: Iter= 7 NonCon= 1 RMS=7.53D-10 Max=1.53D-08 LinEq1: Iter= 8 NonCon= 1 RMS=3.15D-10 Max=6.57D-09 LinEq1: Iter= 9 NonCon= 1 RMS=1.33D-10 Max=4.47D-09 LinEq1: Iter= 10 NonCon= 1 RMS=6.51D-11 Max=1.41D-09 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-11 Max=4.91D-10 Linear equations converged to 5.719D-11 5.719D-10 after 11 iterations. Angle between quadratic step and gradient= 46.62 degrees. ILin= 1 X=0.000D+00 Y=-6.854440675769D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854440675769D+02 DE=-1.21D-11 Iteration 3 EE= -685.444067576928 Delta-E= -0.000000000012 Grad=8.146D-08 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.444067577 a.u. after 3 cycles Convg = 0.8146D-07 32 Fock formations. S**2 = 0.0000 -V/T = 2.6769 Leave Link 508 at Fri May 23 16:46:20 2008, MaxMem= 62914560 cpu: 332.8 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2028 LenP2D= 9582. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 16:46:28 2008, MaxMem= 62914560 cpu: 7.7 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 16:46:29 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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. Leave Link 703 at Fri May 23 16:47:16 2008, MaxMem= 62914560 cpu: 46.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.95520403D+00 5.22153505D-06-5.08275139D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000298474 -0.000000004 -0.000176808 2 6 0.000100086 0.000000016 0.000155492 3 6 -0.000239160 -0.000000022 0.000034240 4 6 0.000071969 0.000000005 -0.000300215 5 6 0.000343537 0.000000047 0.000459545 6 7 -0.000514093 -0.000000059 -0.000186664 7 1 0.000067996 0.000000010 -0.000005089 8 1 -0.000020180 -0.000000003 0.000015943 9 1 -0.000002678 -0.000000003 -0.000022518 10 1 -0.000013806 0.000000007 0.000043975 11 1 -0.000051971 -0.000000035 -0.000064892 12 47 -0.000090876 0.000000046 -0.000024414 13 47 0.000015025 0.000000002 0.000130718 14 47 0.000035679 -0.000000007 -0.000059312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514093 RMS 0.000152938 Leave Link 716 at Fri May 23 16:47:16 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000333048 RMS 0.000064724 Search for a local minimum. Step number 44 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 42 43 44 Trust test= 1.33D+00 RLast= 2.03D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00434 0.01232 0.01925 0.01983 0.01990 Eigenvalues --- 0.01996 0.01997 0.02086 0.02146 0.02171 Eigenvalues --- 0.02198 0.02244 0.02244 0.03405 0.05795 Eigenvalues --- 0.11613 0.14044 0.14702 0.15990 0.16009 Eigenvalues --- 0.16239 0.17183 0.21843 0.22080 0.24960 Eigenvalues --- 0.34995 0.35193 0.35283 0.35309 0.35314 Eigenvalues --- 0.35827 0.40674 0.41176 0.43940 0.48784 Eigenvalues --- 0.554811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.07873768D-06. Quartic linear search produced a step of 0.47279. Iteration 1 RMS(Cart)= 0.00259669 RMS(Int)= 0.00000627 Iteration 2 RMS(Cart)= 0.00000365 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64944 0.00008 0.00021 0.00019 0.00040 2.64984 R2 2.57979 -0.00026 -0.00013 -0.00046 -0.00060 2.57919 R3 2.05005 0.00001 0.00003 0.00002 0.00005 2.05010 R4 2.66078 -0.00011 -0.00031 -0.00021 -0.00051 2.66027 R5 2.05012 -0.00001 0.00000 -0.00001 -0.00001 2.05011 R6 2.65966 0.00011 0.00027 0.00021 0.00048 2.66013 R7 2.05200 0.00000 -0.00001 0.00000 -0.00001 2.05199 R8 2.65082 -0.00018 -0.00039 -0.00027 -0.00066 2.65016 R9 2.05006 0.00000 0.00001 0.00000 0.00002 2.05008 R10 2.57742 0.00033 0.00068 0.00037 0.00105 2.57847 R11 2.05012 -0.00001 -0.00003 -0.00002 -0.00005 2.05007 R12 4.20766 -0.00004 0.00059 -0.00073 -0.00013 4.20754 R13 9.19032 -0.00005 -0.00316 -0.00420 -0.00737 9.18296 R14 9.15025 0.00005 0.00587 -0.00076 0.00510 9.15535 R15 5.26033 -0.00009 0.00079 -0.00366 -0.00285 5.25748 R16 5.07561 0.00004 -0.00104 0.00153 0.00049 5.07610 A1 2.13060 0.00006 0.00025 0.00011 0.00036 2.13096 A2 2.11009 -0.00005 -0.00038 -0.00015 -0.00052 2.10957 A3 2.04249 -0.00001 0.00013 0.00003 0.00016 2.04266 A4 2.07702 0.00000 -0.00001 -0.00008 -0.00009 2.07693 A5 2.08917 -0.00003 -0.00032 -0.00007 -0.00039 2.08878 A6 2.11699 0.00003 0.00033 0.00015 0.00048 2.11747 A7 2.07572 -0.00001 -0.00009 0.00001 -0.00008 2.07564 A8 2.10307 0.00006 0.00033 0.00027 0.00059 2.10366 A9 2.10439 -0.00005 -0.00023 -0.00028 -0.00051 2.10388 A10 2.07714 0.00001 0.00018 0.00003 0.00021 2.07734 A11 2.11779 -0.00006 -0.00029 -0.00032 -0.00061 2.11717 A12 2.08826 0.00005 0.00012 0.00029 0.00040 2.08867 A13 2.13066 -0.00001 0.00001 -0.00008 -0.00007 2.13059 A14 2.10911 0.00009 0.00045 0.00036 0.00081 2.10992 A15 2.04342 -0.00007 -0.00046 -0.00028 -0.00074 2.04268 A16 2.07523 -0.00005 -0.00033 0.00001 -0.00033 2.07490 A17 2.10085 -0.00001 -0.00051 0.00038 -0.00013 2.10072 A18 1.82881 0.00003 -0.00275 0.00048 -0.00227 1.82654 A19 2.38960 0.00003 -0.00295 0.00081 -0.00213 2.38747 A20 2.10711 0.00007 0.00084 -0.00039 0.00046 2.10757 A21 2.37915 0.00003 0.00308 -0.00049 0.00259 2.38174 A22 1.81836 0.00002 0.00328 -0.00082 0.00246 1.82082 A23 0.28875 0.00005 -0.00244 0.00043 -0.00200 0.28675 A24 5.21699 -0.00005 -0.00004 -0.00045 -0.00050 5.21649 A25 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000333 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.010594 0.001800 NO RMS Displacement 0.002596 0.001200 NO Predicted change in Energy=-9.521802D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 16:47:19 2008, MaxMem= 62914560 cpu: 2.3 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001498 0.000016 -0.001345 2 6 0 0.041924 0.000012 1.400308 3 6 0 1.292342 -0.000006 2.047009 4 6 0 2.463101 -0.000020 1.265411 5 6 0 2.348094 -0.000015 -0.132270 6 7 0 1.136369 0.000002 -0.759558 7 1 0 1.352646 -0.000010 3.131202 8 1 0 -0.945347 0.000031 -0.530893 9 1 0 -0.884755 0.000024 1.964415 10 1 0 3.446571 -0.000035 1.723338 11 1 0 3.230261 -0.000026 -0.763681 12 47 0 1.004907 0.000005 -2.982205 13 47 0 -0.453220 0.000028 -5.351625 14 47 0 2.229900 -0.000012 -5.479336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402236 0.000000 3 C 2.421163 1.407752 0.000000 4 C 2.768422 2.424932 1.407683 0.000000 5 C 2.350245 2.768973 2.421542 1.402405 0.000000 6 N 1.364851 2.421328 2.810897 2.420892 1.364466 7 H 3.411517 2.171171 1.085869 2.171240 3.411915 8 H 1.084867 2.168927 3.413624 3.852820 3.317477 9 H 2.156306 1.084873 2.178663 3.420050 3.853232 10 H 3.852669 3.419937 2.178409 1.084855 2.156370 11 H 3.317539 3.853354 3.414016 2.169274 1.084850 12 Ag 3.145212 4.487066 5.037421 4.490944 3.150601 13 Ag 5.369569 6.770065 7.601761 7.231189 5.923600 14 Ag 5.913896 7.219193 7.584516 6.748778 5.348373 6 7 8 9 10 6 N 0.000000 7 H 3.896766 0.000000 8 H 2.094236 4.323391 0.000000 9 H 3.391897 2.523361 2.496043 0.000000 10 H 3.391431 2.523213 4.936649 4.338030 0.000000 11 H 2.093896 4.323835 4.182092 4.937191 2.496408 12 Ag 2.226532 6.123289 3.132479 5.295269 5.301308 13 Ag 4.859411 8.672918 4.845786 7.328756 8.078581 14 Ag 4.844804 8.655111 5.879565 8.069108 7.304711 11 12 13 14 11 H 0.000000 12 Ag 3.142300 0.000000 13 Ag 5.883644 2.782137 0.000000 14 Ag 4.820595 2.781415 2.686158 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag3N(1+) Framework group C1[X(C5H5Ag3N)] Deg. of freedom 36 Full point group C1 Rotational constants (GHZ): 1.0698030 0.2242355 0.1853792 Leave Link 202 at Fri May 23 16:47:21 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 670.4762269427 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 16:47:23 2008, MaxMem= 62914560 cpu: 0.7 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 2028 LenP2D= 9582. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 898 NPtTot= 145782 NUsed= 149852 NTot= 149868 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 16:47:29 2008, MaxMem= 62914560 cpu: 5.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 16:47:29 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 23 16:47:30 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 149852 LGW= 149851. Keep R1 integrals in memory in canonical form, NReq= 44955094. 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. Iteration 1 EE= -685.444064772223 Grad=1.817D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=2.78D-05 Max=6.17D-04 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.26D-06 Max=1.49D-04 LinEq1: Iter= 2 NonCon= 1 RMS=3.55D-06 Max=8.07D-05 LinEq1: Iter= 3 NonCon= 1 RMS=2.20D-06 Max=6.80D-05 LinEq1: Iter= 4 NonCon= 1 RMS=1.24D-06 Max=3.43D-05 LinEq1: Iter= 5 NonCon= 1 RMS=6.28D-07 Max=1.31D-05 LinEq1: Iter= 6 NonCon= 1 RMS=4.55D-07 Max=1.09D-05 LinEq1: Iter= 7 NonCon= 1 RMS=1.27D-07 Max=2.06D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.59D-08 Max=1.21D-06 LinEq1: Iter= 9 NonCon= 1 RMS=2.65D-08 Max=4.09D-07 LinEq1: Iter= 10 NonCon= 1 RMS=1.61D-08 Max=3.39D-07 LinEq1: Iter= 11 NonCon= 0 RMS=4.26D-09 Max=7.32D-08 Linear equations converged to 8.910D-09 8.910D-08 after 11 iterations. Angle between quadratic step and gradient= 40.38 degrees. ILin= 1 X=0.000D+00 Y=-6.854440647722D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854440686869D+02 DE=-3.91D-06 ILin= 3 X=1.414D+00 Y=-6.854440680152D+02 DE=-3.24D-06 An expanding polynomial of degree 3 produced 1.0000 Iteration 2 EE= -685.444068686926 Delta-E= -0.000003914703 Grad=7.352D-06 QCNR: CnvC1=7.35D-11 CnvC2=7.35D-10 LinEq1: Iter= 0 NonCon= 1 RMS=1.77D-08 Max=1.95D-07 LinEq1: Iter= 1 NonCon= 1 RMS=1.13D-08 Max=1.26D-07 LinEq1: Iter= 2 NonCon= 1 RMS=4.23D-09 Max=1.31D-07 LinEq1: Iter= 3 NonCon= 1 RMS=2.54D-09 Max=2.83D-08 LinEq1: Iter= 4 NonCon= 1 RMS=1.55D-09 Max=2.29D-08 LinEq1: Iter= 5 NonCon= 1 RMS=7.56D-10 Max=1.90D-08 LinEq1: Iter= 6 NonCon= 1 RMS=3.38D-10 Max=1.03D-08 LinEq1: Iter= 7 NonCon= 1 RMS=2.39D-10 Max=4.94D-09 LinEq1: Iter= 8 NonCon= 1 RMS=1.04D-10 Max=1.51D-09 LinEq1: Iter= 9 NonCon= 1 RMS=4.83D-11 Max=1.26D-09 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-11 Max=6.69D-10 Linear equations converged to 7.352D-11 7.352D-10 after 10 iterations. Angle between quadratic step and gradient= 52.12 degrees. ILin= 1 X=0.000D+00 Y=-6.854440686869D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854440686869D+02 DE=-5.00D-12 Iteration 3 EE= -685.444068686931 Delta-E= -0.000000000005 Grad=7.389D-08 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.444068687 a.u. after 3 cycles Convg = 0.7389D-07 26 Fock formations. S**2 = 0.0000 -V/T = 2.6769 Leave Link 508 at Fri May 23 16:52:07 2008, MaxMem= 62914560 cpu: 274.7 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2028 LenP2D= 9582. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri May 23 16:52:15 2008, MaxMem= 62914560 cpu: 7.7 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 16:52:16 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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. Leave Link 703 at Fri May 23 16:53:03 2008, MaxMem= 62914560 cpu: 46.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.95311516D+00 6.02160233D-06-5.08258695D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102063 0.000000015 -0.000045063 2 6 -0.000000145 0.000000000 0.000008095 3 6 -0.000019070 0.000000014 0.000005306 4 6 0.000024760 -0.000000004 -0.000040550 5 6 0.000019737 0.000000016 0.000053373 6 7 -0.000108852 -0.000000024 -0.000016472 7 1 0.000019983 -0.000000001 -0.000000780 8 1 -0.000003089 -0.000000019 0.000002612 9 1 0.000013486 -0.000000003 0.000008627 10 1 0.000002268 -0.000000002 -0.000000432 11 1 -0.000002175 -0.000000016 -0.000012701 12 47 -0.000050326 0.000000021 0.000018714 13 47 -0.000003745 0.000000008 0.000045953 14 47 0.000005103 -0.000000004 -0.000026682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108852 RMS 0.000029725 Leave Link 716 at Fri May 23 16:53:03 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000097622 RMS 0.000016590 Search for a local minimum. Step number 45 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 42 43 44 45 Trust test= 1.17D+00 RLast= 1.10D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00445 0.01123 0.01864 0.01983 0.01990 Eigenvalues --- 0.01996 0.01997 0.02086 0.02146 0.02171 Eigenvalues --- 0.02198 0.02244 0.02244 0.03393 0.05450 Eigenvalues --- 0.11279 0.14218 0.14902 0.15989 0.16033 Eigenvalues --- 0.16229 0.17155 0.21828 0.22078 0.24954 Eigenvalues --- 0.34439 0.35193 0.35286 0.35308 0.35320 Eigenvalues --- 0.35443 0.40853 0.41133 0.43926 0.48971 Eigenvalues --- 0.544871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.97057868D-08. Quartic linear search produced a step of 0.19623. Iteration 1 RMS(Cart)= 0.00024485 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64984 0.00001 0.00008 -0.00001 0.00007 2.64991 R2 2.57919 -0.00010 -0.00012 -0.00012 -0.00024 2.57896 R3 2.05010 0.00000 0.00001 0.00001 0.00002 2.05012 R4 2.66027 -0.00001 -0.00010 0.00002 -0.00008 2.66018 R5 2.05011 0.00000 0.00000 -0.00001 -0.00001 2.05010 R6 2.66013 0.00001 0.00009 0.00000 0.00009 2.66023 R7 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 R8 2.65016 -0.00002 -0.00013 0.00000 -0.00013 2.65004 R9 2.05008 0.00000 0.00000 -0.00001 0.00000 2.05008 R10 2.57847 0.00003 0.00021 -0.00004 0.00017 2.57863 R11 2.05007 0.00000 -0.00001 0.00001 0.00000 2.05007 R12 4.20754 -0.00004 -0.00002 -0.00046 -0.00049 4.20705 R13 9.18296 -0.00001 -0.00145 0.00015 -0.00130 9.18166 R14 9.15535 0.00002 0.00100 -0.00122 -0.00021 9.15514 R15 5.25748 -0.00003 -0.00056 -0.00080 -0.00136 5.25612 R16 5.07610 0.00001 0.00010 0.00007 0.00017 5.07627 A1 2.13096 0.00002 0.00007 0.00001 0.00008 2.13104 A2 2.10957 -0.00001 -0.00010 0.00002 -0.00008 2.10949 A3 2.04266 -0.00001 0.00003 -0.00003 0.00000 2.04266 A4 2.07693 0.00000 -0.00002 -0.00002 -0.00004 2.07689 A5 2.08878 0.00001 -0.00008 0.00007 0.00000 2.08878 A6 2.11747 0.00000 0.00009 -0.00005 0.00004 2.11751 A7 2.07564 -0.00001 -0.00002 0.00001 -0.00001 2.07563 A8 2.10366 0.00001 0.00012 0.00000 0.00011 2.10378 A9 2.10388 0.00000 -0.00010 0.00000 -0.00011 2.10378 A10 2.07734 -0.00001 0.00004 -0.00003 0.00001 2.07735 A11 2.11717 0.00000 -0.00012 0.00000 -0.00012 2.11706 A12 2.08867 0.00001 0.00008 0.00003 0.00011 2.08877 A13 2.13059 0.00000 -0.00001 0.00000 -0.00001 2.13058 A14 2.10992 0.00000 0.00016 -0.00003 0.00012 2.11004 A15 2.04268 -0.00001 -0.00015 0.00003 -0.00012 2.04257 A16 2.07490 0.00000 -0.00006 0.00003 -0.00003 2.07487 A17 2.10072 -0.00002 -0.00003 -0.00007 -0.00009 2.10062 A18 1.82654 0.00001 -0.00044 0.00061 0.00017 1.82671 A19 2.38747 0.00001 -0.00042 0.00065 0.00023 2.38770 A20 2.10757 0.00003 0.00009 0.00004 0.00013 2.10769 A21 2.38174 0.00000 0.00051 -0.00064 -0.00013 2.38161 A22 1.82082 -0.00001 0.00048 -0.00068 -0.00020 1.82062 A23 0.28675 0.00003 -0.00039 0.00072 0.00033 0.28708 A24 5.21649 -0.00003 -0.00010 -0.00025 -0.00034 5.21614 A25 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001090 0.001800 YES RMS Displacement 0.000245 0.001200 YES Predicted change in Energy=-7.551625D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4022 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3649 -DE/DX = -0.0001 ! ! R3 R(1,8) 1.0849 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4078 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0849 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4077 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0859 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4024 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0849 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3645 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0848 -DE/DX = 0.0 ! ! R12 R(6,12) 2.2265 -DE/DX = 0.0 ! ! R13 R(6,13) 4.8594 -DE/DX = 0.0 ! ! R14 R(6,14) 4.8448 -DE/DX = 0.0 ! ! R15 R(12,13) 2.7821 -DE/DX = 0.0 ! ! R16 R(13,14) 2.6862 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.0951 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.8693 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.0356 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.9995 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.6785 -DE/DX = 0.0 ! ! A6 A(3,2,9) 121.322 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.9255 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.531 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.5435 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.0231 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.3052 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.6717 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.0737 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.8893 -DE/DX = 0.0 ! ! A15 A(6,5,11) 117.037 -DE/DX = 0.0 ! ! A16 A(1,6,5) 118.8831 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.3622 -DE/DX = 0.0 ! ! A18 A(1,6,13) 104.6533 -DE/DX = 0.0 ! ! A19 A(1,6,14) 136.7919 -DE/DX = 0.0 ! ! A20 A(5,6,12) 120.7547 -DE/DX = 0.0 ! ! A21 A(5,6,13) 136.4636 -DE/DX = 0.0 ! ! A22 A(5,6,14) 104.325 -DE/DX = 0.0 ! ! A23 A(12,6,14) 16.4297 -DE/DX = 0.0 ! ! A24 L(12,13,14,-2,-1) 298.8828 -DE/DX = 0.0 ! ! A25 L(12,13,14,-1,-2) 180.0189 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 180.0 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -180.0 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.9999 -DE/DX = 0.0 ! ! D7 D(2,1,6,13) 179.9999 -DE/DX = 0.0 ! ! D8 D(2,1,6,14) 179.9998 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 180.0 -DE/DX = 0.0 ! ! D10 D(8,1,6,12) -0.0001 -DE/DX = 0.0 ! ! D11 D(8,1,6,13) -0.0001 -DE/DX = 0.0 ! ! D12 D(8,1,6,14) -0.0002 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,3,7) -180.0 -DE/DX = 0.0 ! ! D15 D(9,2,3,4) -180.0 -DE/DX = 0.0 ! ! D16 D(9,2,3,7) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) -180.0 -DE/DX = 0.0 ! ! D19 D(7,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(7,3,4,10) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,11) 180.0 -DE/DX = 0.0 ! ! D23 D(10,4,5,6) -180.0 -DE/DX = 0.0 ! ! D24 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,12) -179.9999 -DE/DX = 0.0 ! ! D27 D(4,5,6,13) -179.9999 -DE/DX = 0.0 ! ! D28 D(4,5,6,14) -179.9999 -DE/DX = 0.0 ! ! D29 D(11,5,6,1) -180.0 -DE/DX = 0.0 ! ! D30 D(11,5,6,12) 0.0001 -DE/DX = 0.0 ! ! D31 D(11,5,6,13) 0.0001 -DE/DX = 0.0 ! ! D32 D(11,5,6,14) 0.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 13 1.459 Angstoms. Leave Link 103 at Fri May 23 16:53:06 2008, MaxMem= 62914560 cpu: 2.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001498 0.000016 -0.001345 2 6 0 0.041924 0.000012 1.400308 3 6 0 1.292342 -0.000006 2.047009 4 6 0 2.463101 -0.000020 1.265411 5 6 0 2.348094 -0.000015 -0.132270 6 7 0 1.136369 0.000002 -0.759558 7 1 0 1.352646 -0.000010 3.131202 8 1 0 -0.945347 0.000031 -0.530893 9 1 0 -0.884755 0.000024 1.964415 10 1 0 3.446571 -0.000035 1.723338 11 1 0 3.230261 -0.000026 -0.763681 12 47 0 1.004907 0.000005 -2.982205 13 47 0 -0.453220 0.000028 -5.351625 14 47 0 2.229900 -0.000012 -5.479336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402236 0.000000 3 C 2.421163 1.407752 0.000000 4 C 2.768422 2.424932 1.407683 0.000000 5 C 2.350245 2.768973 2.421542 1.402405 0.000000 6 N 1.364851 2.421328 2.810897 2.420892 1.364466 7 H 3.411517 2.171171 1.085869 2.171240 3.411915 8 H 1.084867 2.168927 3.413624 3.852820 3.317477 9 H 2.156306 1.084873 2.178663 3.420050 3.853232 10 H 3.852669 3.419937 2.178409 1.084855 2.156370 11 H 3.317539 3.853354 3.414016 2.169274 1.084850 12 Ag 3.145212 4.487066 5.037421 4.490944 3.150601 13 Ag 5.369569 6.770065 7.601761 7.231189 5.923600 14 Ag 5.913896 7.219193 7.584516 6.748778 5.348373 6 7 8 9 10 6 N 0.000000 7 H 3.896766 0.000000 8 H 2.094236 4.323391 0.000000 9 H 3.391897 2.523361 2.496043 0.000000 10 H 3.391431 2.523213 4.936649 4.338030 0.000000 11 H 2.093896 4.323835 4.182092 4.937191 2.496408 12 Ag 2.226532 6.123289 3.132479 5.295269 5.301308 13 Ag 4.859411 8.672918 4.845786 7.328756 8.078581 14 Ag 4.844804 8.655111 5.879565 8.069108 7.304711 11 12 13 14 11 H 0.000000 12 Ag 3.142300 0.000000 13 Ag 5.883644 2.782137 0.000000 14 Ag 4.820595 2.781415 2.686158 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag3N(1+) Framework group C1[X(C5H5Ag3N)] Deg. of freedom 36 Full point group C1 Rotational constants (GHZ): 1.0698030 0.2242355 0.1853792 Leave Link 202 at Fri May 23 16:53:08 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.51179 -10.37982 -10.37979 -10.35245 -10.34457 Alpha occ. eigenvalues -- -10.34455 -3.75981 -3.75951 -3.75282 -2.40282 Alpha occ. eigenvalues -- -2.39967 -2.39962 -2.39798 -2.39665 -2.39628 Alpha occ. eigenvalues -- -2.39247 -2.39192 -2.38932 -1.10242 -0.94687 Alpha occ. eigenvalues -- -0.91193 -0.77894 -0.77223 -0.67549 -0.62844 Alpha occ. eigenvalues -- -0.60988 -0.57815 -0.56427 -0.54947 -0.52323 Alpha occ. eigenvalues -- -0.51473 -0.50914 -0.50535 -0.50527 -0.49419 Alpha occ. eigenvalues -- -0.49308 -0.48901 -0.48654 -0.47707 -0.47292 Alpha occ. eigenvalues -- -0.47222 -0.47106 -0.47073 -0.46961 -0.45508 Alpha occ. eigenvalues -- -0.42857 -0.41633 -0.40771 -0.37886 Alpha virt. eigenvalues -- -0.24035 -0.20787 -0.18188 -0.16204 -0.15689 Alpha virt. eigenvalues -- -0.13410 -0.12708 -0.09121 -0.08817 -0.08502 Alpha virt. eigenvalues -- -0.06610 -0.06487 -0.04174 -0.02546 -0.01887 Alpha virt. eigenvalues -- -0.01667 -0.01243 -0.01134 0.01716 0.01780 Alpha virt. eigenvalues -- 0.02032 0.03105 0.03325 0.06417 0.06623 Alpha virt. eigenvalues -- 0.08564 0.11406 0.11826 0.12624 0.13288 Alpha virt. eigenvalues -- 0.16288 0.18121 0.18865 0.22140 0.23889 Alpha virt. eigenvalues -- 0.24093 0.25155 0.25912 0.27483 0.28526 Alpha virt. eigenvalues -- 0.29623 0.30237 0.31993 0.32235 0.35864 Alpha virt. eigenvalues -- 0.37210 0.37278 0.39898 0.39923 0.44610 Alpha virt. eigenvalues -- 0.46806 0.48139 0.48247 0.51077 0.54049 Alpha virt. eigenvalues -- 0.54216 0.54599 0.55346 0.56223 0.59098 Alpha virt. eigenvalues -- 0.59728 0.64014 0.64526 0.64772 0.70028 Alpha virt. eigenvalues -- 0.71396 0.79491 0.93687 0.94879 0.96443 Alpha virt. eigenvalues -- 0.97485 1.02492 1.02552 1.07938 1.09072 Alpha virt. eigenvalues -- 1.23799 1.27258 1.38688 1.45405 1.54730 Alpha virt. eigenvalues -- 2.17035 Molecular Orbital Coefficients 45 46 47 48 49 O O O O O EIGENVALUES -- -0.45508 -0.42857 -0.41633 -0.40771 -0.37886 1 1 C 1S -0.00479 0.00000 -0.01612 0.00000 -0.00377 2 2S 0.01245 0.00000 0.04074 0.00000 0.00918 3 3S 0.03662 0.00000 0.02952 0.00000 -0.00416 4 4PX 0.01292 0.00000 0.03327 0.00001 0.02491 5 4PY 0.00000 -0.09449 0.00000 0.38927 0.00000 6 4PZ -0.02557 0.00000 -0.15873 0.00000 -0.03382 7 5PX 0.00576 0.00000 -0.03259 0.00000 -0.00348 8 5PY 0.00000 -0.03305 0.00000 0.14787 0.00000 9 5PZ -0.00860 0.00000 -0.01856 0.00000 -0.02041 10 2 C 1S 0.00234 0.00000 0.01344 0.00000 0.00423 11 2S -0.00503 0.00000 -0.03302 0.00000 -0.01154 12 3S -0.01160 0.00000 -0.04350 0.00000 -0.00209 13 4PX -0.00777 0.00000 0.00469 0.00000 -0.00130 14 4PY 0.00000 0.26946 0.00000 0.34919 0.00000 15 4PZ 0.01539 0.00000 0.16034 0.00000 0.04017 16 5PX -0.00696 0.00000 0.01485 0.00000 0.00236 17 5PY 0.00000 0.09497 0.00000 0.12670 0.00000 18 5PZ 0.00229 0.00000 0.03832 0.00000 0.01032 19 3 C 1S -0.00001 0.00000 -0.00206 0.00000 0.00096 20 2S 0.00002 0.00000 0.00424 0.00000 -0.00275 21 3S 0.00020 0.00000 -0.01957 0.00000 -0.01189 22 4PX 0.00168 0.00001 -0.00384 0.00000 -0.00040 23 4PY 0.00000 0.42215 0.00000 -0.00069 0.00000 24 4PZ 0.00052 0.00000 -0.06717 0.00000 -0.00706 25 5PX -0.00567 0.00000 -0.00147 0.00000 -0.00039 26 5PY 0.00000 0.13910 0.00000 -0.00024 0.00000 27 5PZ 0.00051 0.00000 -0.02623 0.00000 -0.00713 28 4 C 1S -0.00244 0.00000 0.01343 0.00000 0.00421 29 2S 0.00532 0.00000 -0.03302 0.00000 -0.01151 30 3S 0.01156 0.00000 -0.04350 0.00000 -0.00195 31 4PX -0.00971 0.00000 0.01325 0.00000 0.00573 32 4PY 0.00000 0.26852 0.00000 -0.34991 0.00000 33 4PZ -0.01671 0.00000 0.15981 0.00000 0.03967 34 5PX -0.00709 0.00000 -0.01074 0.00000 -0.00129 35 5PY 0.00000 0.09465 0.00000 -0.12699 0.00000 36 5PZ -0.00188 0.00000 0.03966 0.00000 0.01042 37 5 C 1S 0.00489 0.00000 -0.01607 0.00000 -0.00371 38 2S -0.01272 0.00000 0.04066 0.00000 0.00905 39 3S -0.03667 0.00000 0.02834 0.00000 -0.00528 40 4PX 0.01663 0.00000 -0.05077 -0.00001 -0.02834 41 4PY 0.00000 -0.09580 0.00000 -0.38881 0.00000 42 4PZ 0.02611 0.00000 -0.15388 0.00000 -0.03063 43 5PX 0.00652 0.00000 0.03073 0.00000 0.00144 44 5PY 0.00000 -0.03350 0.00000 -0.14766 0.00000 45 5PZ 0.00857 0.00000 -0.02174 0.00000 -0.02044 46 6 N 1S -0.00028 0.00000 0.04705 0.00000 0.02107 47 2S 0.00054 0.00000 -0.10056 0.00000 -0.04422 48 3S 0.00126 0.00000 -0.16952 0.00000 -0.08857 49 4PX -0.02744 -0.00001 0.02177 0.00000 0.00767 50 4PY 0.00000 -0.37634 0.00000 0.00047 0.00000 51 4PZ -0.00103 0.00000 0.39043 0.00000 0.13905 52 5PX 0.02289 0.00000 0.01348 0.00000 0.00592 53 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0.00000 0.00000 0.00000 0.00000 1.51448 126 8D 0 0.17579 0.00000 0.00000 0.00000 0.00000 127 8D+1 0.00000 0.17772 0.00000 0.00000 0.00000 128 8D-1 0.00000 0.00000 0.17867 0.00000 0.00000 129 8D+2 0.00000 0.00000 0.00000 0.17629 0.00000 130 8D-2 0.00000 0.00000 0.00000 0.00000 0.17851 126 127 128 129 130 126 8D 0 0.11494 127 8D+1 0.00000 0.11738 128 8D-1 0.00000 0.00000 0.11724 129 8D+2 0.00000 0.00000 0.00000 0.11487 130 8D-2 0.00000 0.00000 0.00000 0.00000 0.11729 Gross orbital populations: 1 1 1 C 1S 1.99813 2 2S 0.76128 3 3S 0.47611 4 4PX 0.90593 5 4PY 0.73846 6 4PZ 0.93538 7 5PX 0.09654 8 5PY 0.20840 9 5PZ 0.02847 10 2 C 1S 1.99818 11 2S 0.75064 12 3S 0.51904 13 4PX 0.95931 14 4PY 0.73694 15 4PZ 0.92432 16 5PX 0.06991 17 5PY 0.22937 18 5PZ -0.02122 19 3 C 1S 1.99818 20 2S 0.75918 21 3S 0.51060 22 4PX 0.92407 23 4PY 0.68992 24 4PZ 0.97603 25 5PX -0.06506 26 5PY 0.21131 27 5PZ 0.14077 28 4 C 1S 1.99818 29 2S 0.75069 30 3S 0.51877 31 4PX 0.96402 32 4PY 0.73699 33 4PZ 0.91951 34 5PX 0.09281 35 5PY 0.22944 36 5PZ -0.04442 37 5 C 1S 1.99813 38 2S 0.76129 39 3S 0.47636 40 4PX 0.89229 41 4PY 0.73832 42 4PZ 0.94917 43 5PX 0.08708 44 5PY 0.20819 45 5PZ 0.03994 46 6 N 1S 1.99871 47 2S 0.85129 48 3S 0.75124 49 4PX 0.96945 50 4PY 0.90328 51 4PZ 1.11518 52 5PX -0.06096 53 5PY 0.36424 54 5PZ 0.35905 55 7 H 1S 0.51676 56 2S 0.21491 57 8 H 1S 0.52243 58 2S 0.23201 59 9 H 1S 0.51561 60 2S 0.22468 61 10 H 1S 0.51563 62 2S 0.22476 63 11 H 1S 0.52240 64 2S 0.23171 65 12 Ag 1S 1.98673 66 2S 0.57458 67 3S 0.06042 68 4PX 1.99778 69 4PY 1.99798 70 4PZ 1.99973 71 5PX 0.02212 72 5PY 0.02054 73 5PZ 0.18530 74 6PX 0.00992 75 6PY 0.00304 76 6PZ -0.03216 77 7D 0 1.64864 78 7D+1 1.66564 79 7D-1 1.69182 80 7D+2 1.69881 81 7D-2 1.69895 82 8D 0 0.29288 83 8D+1 0.30031 84 8D-1 0.29455 85 8D+2 0.29648 86 8D-2 0.29714 87 13 Ag 1S 1.98882 88 2S 0.62473 89 3S 0.14341 90 4PX 1.99767 91 4PY 1.99786 92 4PZ 1.99765 93 5PX 0.05667 94 5PY 0.01362 95 5PZ 0.02382 96 6PX -0.00570 97 6PY -0.00027 98 6PZ -0.00272 99 7D 0 1.68310 100 7D+1 1.67881 101 7D-1 1.69779 102 7D+2 1.68790 103 7D-2 1.69377 104 8D 0 0.29839 105 8D+1 0.30024 106 8D-1 0.29846 107 8D+2 0.29639 108 8D-2 0.29932 109 14 Ag 1S 1.98882 110 2S 0.62390 111 3S 0.14363 112 4PX 1.99766 113 4PY 1.99786 114 4PZ 1.99766 115 5PX 0.05335 116 5PY 0.01363 117 5PZ 0.02750 118 6PX -0.00585 119 6PY -0.00026 120 6PZ -0.00255 121 7D 0 1.67994 122 7D+1 1.68220 123 7D-1 1.69738 124 7D+2 1.68792 125 7D-2 1.69416 126 8D 0 0.29798 127 8D+1 0.30056 128 8D-1 0.29859 129 8D+2 0.29646 130 8D-2 0.29920 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207649 0.477934 -0.069739 -0.024599 -0.168070 0.414520 2 C 0.477934 5.021607 0.518168 -0.050224 -0.024549 -0.045215 3 C -0.069739 0.518168 4.972285 0.518308 -0.069956 -0.031133 4 C -0.024599 -0.050224 0.518308 5.020723 0.478081 -0.045207 5 C -0.168070 -0.024549 -0.069956 0.478081 5.208532 0.416015 6 N 0.414520 -0.045215 -0.031133 -0.045207 0.416015 6.470500 7 H 0.004311 -0.025384 0.332151 -0.025332 0.004334 -0.000179 8 H 0.331383 -0.033995 0.005247 -0.000595 0.003741 -0.026882 9 H -0.021391 0.323819 -0.016397 0.004048 0.000615 0.003288 10 H 0.000619 0.004054 -0.016360 0.323806 -0.021474 0.003302 11 H 0.003754 -0.000596 0.005239 -0.033889 0.331248 -0.026683 12 Ag -0.008748 0.000911 -0.002724 0.000896 -0.008919 0.125529 13 Ag 0.002101 0.000059 -0.000053 -0.000100 -0.001030 -0.003167 14 Ag -0.001037 -0.000101 -0.000041 0.000066 0.002193 -0.003210 7 8 9 10 11 12 1 C 0.004311 0.331383 -0.021391 0.000619 0.003754 -0.008748 2 C -0.025384 -0.033995 0.323819 0.004054 -0.000596 0.000911 3 C 0.332151 0.005247 -0.016397 -0.016360 0.005239 -0.002724 4 C -0.025332 -0.000595 0.004048 0.323806 -0.033889 0.000896 5 C 0.004334 0.003741 0.000615 -0.021474 0.331248 -0.008919 6 N -0.000179 -0.026882 0.003288 0.003302 -0.026683 0.125529 7 H 0.445526 -0.000060 -0.001924 -0.001922 -0.000059 0.000223 8 H -0.000060 0.471579 0.000480 0.000002 -0.000125 0.004662 9 H -0.001924 0.000480 0.446885 -0.000080 0.000002 0.000949 10 H -0.001922 0.000002 -0.000080 0.447009 0.000489 0.000948 11 H -0.000059 -0.000125 0.000002 0.000489 0.471109 0.004634 12 Ag 0.000223 0.004662 0.000949 0.000948 0.004634 18.357430 13 Ag -0.000005 -0.002012 -0.000039 0.000039 0.000986 0.117590 14 Ag -0.000007 0.001015 0.000040 -0.000042 -0.001998 0.117842 13 14 1 C 0.002101 -0.001037 2 C 0.000059 -0.000101 3 C -0.000053 -0.000041 4 C -0.000100 0.000066 5 C -0.001030 0.002193 6 N -0.003167 -0.003210 7 H -0.000005 -0.000007 8 H -0.002012 0.001015 9 H -0.000039 0.000040 10 H 0.000039 -0.000042 11 H 0.000986 -0.001998 12 Ag 0.117590 0.117842 13 Ag 18.465012 0.190343 14 Ag 0.190343 18.464701 Mulliken atomic charges: 1 1 C -0.148686 2 C -0.166486 3 C -0.144994 4 C -0.165983 5 C -0.150761 6 N -0.251478 7 H 0.268328 8 H 0.245561 9 H 0.259706 10 H 0.259611 11 H 0.245890 12 Ag 0.288778 13 Ag 0.230277 14 Ag 0.230236 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.096875 2 C 0.093220 3 C 0.123334 4 C 0.093628 5 C 0.095128 6 N -0.251478 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.288778 13 Ag 0.230277 14 Ag 0.230236 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 5767.4949 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9643 Y= 0.0000 Z= -12.9186 Tot= 13.8397 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.9436 YY= -93.4210 ZZ= 5.5772 XY= -0.0004 XZ= -11.2089 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.6811 YY= -43.1585 ZZ= 55.8396 XY= -0.0004 XZ= -11.2089 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -207.6341 YYY= -0.0010 ZZZ= 219.9439 XYY= -97.4006 XXY= -0.0010 XXZ= 158.8880 XZZ= -0.0854 YZZ= 0.0002 YYZ= 232.9638 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1062.4124 YYYY= -102.5650 ZZZZ= -4880.4580 XXXY= 0.0011 XXXZ= 453.7964 YYYX= 0.0037 YYYZ= 0.0060 ZZZX= 162.9489 ZZZY= 0.0023 XXYY= -242.3949 XXZZ= -1022.5396 YYZZ= -1349.1304 XXYZ= 0.0029 YYXZ= 208.4986 ZZXY= -0.0049 N-N= 6.704762269427D+02 E-N=-2.842360898498D+03 KE= 4.087535404705D+02 Orbital energies and kinetic energies (alpha): 1 2 45 O -0.45508 3.58264 46 O -0.42857 1.52213 47 O -0.41633 2.36203 48 O -0.40771 1.16359 49 O -0.37886 0.64927 50 V -0.24035 0.46793 51 V -0.20787 0.67990 52 V -0.18188 1.44403 53 V -0.16204 0.41825 54 V -0.15689 1.38282 Total kinetic energy from orbitals= 4.087535404705D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri May 23 16:53:10 2008, MaxMem= 62914560 cpu: 1.2 (Enter /usr/local/gaussian/g03/l9999.exe) Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 N,1,B5,2,A4,3,D3,0 H,3,B6,2,A5,1,D4,0 H,1,B7,6,A6,5,D5,0 H,2,B8,1,A7,6,D6,0 H,4,B9,3,A8,2,D7,0 H,5,B10,4,A9,3,D8,0 Ag,6,B11,1,A10,2,D9,0 Ag,6,B12,1,A11,2,D10,0 Ag,6,B13,1,A12,2,D11,0 Variables: B1=1.40223593 B2=1.40775188 B3=1.40768279 B4=1.40240454 B5=1.36485095 B6=1.08586868 B7=1.08486724 B8=1.08487324 B9=1.08485497 B10=1.08484958 B11=2.22653203 B12=4.85941102 B13=4.84480356 A1=118.99948374 A2=118.92554065 A3=119.02309328 A4=122.09505077 A5=120.53099652 A6=117.03561997 A7=119.67848183 A8=121.30517677 A9=120.88925777 A10=120.3622107 A11=104.65330752 A12=136.79186348 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=180. D9=179.9998778 D10=179.99991558 D11=179.99980878 1\1\GINC-M64\FOpt\RB3LYP\LANL2DZ\C5H5Ag3N1(1+)\VNAMENSKIY\23-May-2008\ 0\\#P B3LYP/LANL2DZ OPT SCF=QC geom=connectivity nosymm Freq=Raman Pop (Regular)\\pyridine3Ag +1\\1,1\C,0.0014981909,0.0000162936,-0.00134464 7\C,0.0419242307,0.0000123997,1.4003084219\C,1.2923418403,-0.000006358 8,2.0470086274\C,2.4631008169,-0.0000203339,1.2654113784\C,2.348093979 4,-0.0000154849,-0.1322695263\N,1.13636866,0.0000024373,-0.7595577609\ H,1.3526456101,-0.0000097868,3.131201527\H,-0.945346706,0.0000309192,- 0.5308931992\H,-0.8847548293,0.0000239044,1.9644146777\H,3.4465708459, -0.0000347203,1.7233382441\H,3.2302610652,-0.0000257435,-0.7636805268\ Ag,1.0049073071,0.0000054443,-2.9822054553\Ag,-0.4532200811,0.00002837 52,-5.35162517\Ag,2.2299001052,-0.0000124896,-5.4793364148\\Version=IA 32L-G03RevD.01\HF=-685.4440687\RMSD=0.000e+00\RMSF=2.973e-05\Thermal=0 .\Dipole=-0.0298732,-0.0000002,-0.6013016\PG=C01 [X(C5H5Ag3N1)]\\@ THE THINKER DIES, BUT HIS THOUGHTS ARE BEYOND THE REACH OF DESTRUCTION. MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN Leave Link 9999 at Fri May 23 16:53:11 2008, MaxMem= 62914560 cpu: 0.2 Job cpu time: 0 days 3 hours 13 minutes 43.4 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Fri May 23 16:53:11 2008. (Enter /usr/local/gaussian/g03/l1.exe) Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #P Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/LANL2DZ Freq ----------------------------------------------------------------- 1/10=4,29=7,30=1,38=1121,40=1,46=1/1,3,6; 2/15=1,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1,69=2/1; 5/5=2,8=3,38=6/8; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/28=1/1; 7/10=1,25=1,30=1/1,2,3,16; 1/38=1120,46=1/6(3); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; 3/5=6,6=3,11=2,14=-3,16=1,25=1,30=1,70=5,71=2,74=-5/1,2,3; 4/5=5,7=1,16=3,69=2/1; 5/5=2,8=3,38=5/8; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=101,13=10,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,30=1/16; 1/38=1120,46=1/6(-8); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; Leave Link 1 at Fri May 23 16:53:12 2008, MaxMem= 62914560 cpu: 1.1 (Enter /usr/local/gaussian/g03/l101.exe) -------------- pyridine3Ag +1 -------------- Redundant internal coordinates taken from checkpoint file: pyridine3Agp1.chk Charge = 1 Multiplicity = 1 C,0,0.0014981909,0.0000162936,-0.001344647 C,0,0.0419242307,0.0000123997,1.4003084219 C,0,1.2923418403,-0.0000063588,2.0470086274 C,0,2.4631008169,-0.0000203339,1.2654113784 C,0,2.3480939794,-0.0000154849,-0.1322695263 N,0,1.13636866,0.0000024373,-0.7595577609 H,0,1.3526456101,-0.0000097868,3.131201527 H,0,-0.945346706,0.0000309192,-0.5308931992 H,0,-0.8847548293,0.0000239044,1.9644146777 H,0,3.4465708459,-0.0000347203,1.7233382441 H,0,3.2302610652,-0.0000257435,-0.7636805268 Ag,0,1.0049073071,0.0000054443,-2.9822054553 Ag,0,-0.4532200811,0.0000283752,-5.35162517 Ag,0,2.2299001052,-0.0000124896,-5.4793364148 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 14 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 2 1 1 1 1 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -4.5500000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 Atom 11 12 13 14 IAtWgt= 1 107 107 107 AtmWgt= 1.0078250 106.9050900 106.9050900 106.9050900 NucSpn= 1 1 1 1 AtZEff= -1.0000000-245.3400000-245.3400000-245.3400000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 -0.1135700 -0.1135700 -0.1135700 Leave Link 101 at Fri May 23 16:53:13 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4022 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3649 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0849 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4078 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0849 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4077 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0859 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4024 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0849 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3645 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0848 calculate D2E/DX2 analytically ! ! R12 R(6,12) 2.2265 calculate D2E/DX2 analytically ! ! R13 R(6,13) 4.8594 calculate D2E/DX2 analytically ! ! R14 R(6,14) 4.8448 calculate D2E/DX2 analytically ! ! R15 R(12,13) 2.7821 calculate D2E/DX2 analytically ! ! R16 R(13,14) 2.6862 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.0951 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.8693 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.0356 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.9995 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.6785 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 121.322 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.9255 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.531 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.5435 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.0231 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.3052 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.6717 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.0737 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.8893 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 117.037 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 118.8831 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.3622 calculate D2E/DX2 analytically ! ! A18 A(1,6,13) 104.6533 calculate D2E/DX2 analytically ! ! A19 A(1,6,14) 136.7919 calculate D2E/DX2 analytically ! ! A20 A(5,6,12) 120.7547 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 136.4636 calculate D2E/DX2 analytically ! ! A22 A(5,6,14) 104.325 calculate D2E/DX2 analytically ! ! A23 A(12,6,14) 16.4297 calculate D2E/DX2 analytically ! ! A24 L(12,13,14,-2,-1) 298.8828 calculate D2E/DX2 analytically ! ! A25 L(12,13,14,-1,-2) 180.0189 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 180.0 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -180.0 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9999 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,13) 179.9999 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,14) 179.9998 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,12) -0.0001 calculate D2E/DX2 analytically ! ! D11 D(8,1,6,13) -0.0001 calculate D2E/DX2 analytically ! ! D12 D(8,1,6,14) -0.0002 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,7) -180.0 calculate D2E/DX2 analytically ! ! D15 D(9,2,3,4) -180.0 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,7) 0.0 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 180.0 calculate D2E/DX2 analytically ! ! D19 D(7,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,10) 0.0 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,11) 180.0 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,6) -180.0 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,12) -179.9999 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,13) -179.9999 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,14) -179.9999 calculate D2E/DX2 analytically ! ! D29 D(11,5,6,1) -180.0 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,12) 0.0001 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,13) 0.0001 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,14) 0.0002 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 23 16:53:14 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Leave Link 106 at Fri May 23 16:53:14 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001498 0.000016 -0.001345 2 6 0 0.041924 0.000012 1.400308 3 6 0 1.292342 -0.000006 2.047009 4 6 0 2.463101 -0.000020 1.265411 5 6 0 2.348094 -0.000015 -0.132270 6 7 0 1.136369 0.000002 -0.759558 7 1 0 1.352646 -0.000010 3.131202 8 1 0 -0.945347 0.000031 -0.530893 9 1 0 -0.884755 0.000024 1.964415 10 1 0 3.446571 -0.000035 1.723338 11 1 0 3.230261 -0.000026 -0.763681 12 47 0 1.004907 0.000005 -2.982205 13 47 0 -0.453220 0.000028 -5.351625 14 47 0 2.229900 -0.000012 -5.479336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402236 0.000000 3 C 2.421163 1.407752 0.000000 4 C 2.768422 2.424932 1.407683 0.000000 5 C 2.350245 2.768973 2.421542 1.402405 0.000000 6 N 1.364851 2.421328 2.810897 2.420892 1.364466 7 H 3.411517 2.171171 1.085869 2.171240 3.411915 8 H 1.084867 2.168927 3.413624 3.852820 3.317477 9 H 2.156306 1.084873 2.178663 3.420050 3.853232 10 H 3.852669 3.419937 2.178409 1.084855 2.156370 11 H 3.317539 3.853354 3.414016 2.169274 1.084850 12 Ag 3.145212 4.487066 5.037421 4.490944 3.150601 13 Ag 5.369569 6.770065 7.601761 7.231189 5.923600 14 Ag 5.913896 7.219193 7.584516 6.748778 5.348373 6 7 8 9 10 6 N 0.000000 7 H 3.896766 0.000000 8 H 2.094236 4.323391 0.000000 9 H 3.391897 2.523361 2.496043 0.000000 10 H 3.391431 2.523213 4.936649 4.338030 0.000000 11 H 2.093896 4.323835 4.182092 4.937191 2.496408 12 Ag 2.226532 6.123289 3.132479 5.295269 5.301308 13 Ag 4.859411 8.672918 4.845786 7.328756 8.078581 14 Ag 4.844804 8.655111 5.879565 8.069108 7.304711 11 12 13 14 11 H 0.000000 12 Ag 3.142300 0.000000 13 Ag 5.883644 2.782137 0.000000 14 Ag 4.820595 2.781415 2.686158 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag3N(1+) Framework group C1[X(C5H5Ag3N)] Deg. of freedom 36 Full point group C1 Rotational constants (GHZ): 1.0698030 0.2242355 0.1853792 Leave Link 202 at Fri May 23 16:53:15 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 670.4762269427 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 16:53:16 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 2028 LenP2D= 9582. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 898 NPtTot= 145782 NUsed= 149852 NTot= 149868 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 16:53:22 2008, MaxMem= 62914560 cpu: 5.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 23 16:53:22 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the checkpoint file: pyridine3Agp1.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 23 16:53:23 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 149852 LGW= 149851. Keep R1 integrals in memory in canonical form, NReq= 44955094. 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. Iteration 1 EE= -685.444068686931 Grad=7.389D-08 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.444068687 a.u. after 1 cycles Convg = 0.7389D-07 1 Fock formations. S**2 = 0.0000 -V/T = 2.6769 Leave Link 508 at Fri May 23 16:53:45 2008, MaxMem= 62914560 cpu: 21.4 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 130 NBasis= 130 NAE= 49 NBE= 49 NFC= 0 NFV= 0 NROrb= 130 NOA= 49 NOB= 49 NVA= 81 NVB= 81 Leave Link 801 at Fri May 23 16:53:46 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 14. Will process 15 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2028 LenP2D= 9582. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Fri May 23 16:53:59 2008, MaxMem= 62914560 cpu: 9.7 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri May 23 16:54:07 2008, MaxMem= 62914560 cpu: 1.1 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 14. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 62914474. G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri May 23 16:59:55 2008, MaxMem= 62914560 cpu: 346.2 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTTTTTTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 62914467 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 44221382. 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. There are 45 degrees of freedom in the 1st order CPHF. 45 vectors were produced by pass 0. AX will form 45 AO Fock derivatives at one time. 42 vectors were produced by pass 1. 42 vectors were produced by pass 2. 42 vectors were produced by pass 3. 42 vectors were produced by pass 4. 38 vectors were produced by pass 5. 6 vectors were produced by pass 6. 3 vectors were produced by pass 7. 2 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 1.98D-15 Conv= 1.00D-12. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 143.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri May 23 17:06:06 2008, MaxMem= 62914560 cpu: 369.7 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.51179 -10.37982 -10.37979 -10.35245 -10.34457 Alpha occ. eigenvalues -- -10.34455 -3.75981 -3.75951 -3.75282 -2.40282 Alpha occ. eigenvalues -- -2.39967 -2.39962 -2.39798 -2.39665 -2.39628 Alpha occ. eigenvalues -- -2.39247 -2.39192 -2.38932 -1.10242 -0.94687 Alpha occ. eigenvalues -- -0.91193 -0.77894 -0.77223 -0.67549 -0.62844 Alpha occ. eigenvalues -- -0.60988 -0.57815 -0.56427 -0.54947 -0.52323 Alpha occ. eigenvalues -- -0.51473 -0.50914 -0.50535 -0.50527 -0.49419 Alpha occ. eigenvalues -- -0.49308 -0.48901 -0.48654 -0.47707 -0.47292 Alpha occ. eigenvalues -- -0.47222 -0.47106 -0.47073 -0.46961 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0.00000 129 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 130 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 5PY 0.00330 117 5PZ 0.00000 0.00993 118 6PX 0.00000 0.00000 0.00251 119 6PY 0.00016 0.00000 0.00000 0.00023 120 6PZ 0.00000 0.00077 0.00000 0.00000 0.00214 121 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 122 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 123 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 124 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 125 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 126 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 127 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 128 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 129 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 130 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 7D 0 1.49937 122 7D+1 0.00000 1.50165 123 7D-1 0.00000 0.00000 1.51788 124 7D+2 0.00000 0.00000 0.00000 1.50876 125 7D-2 0.00000 0.00000 0.00000 0.00000 1.51448 126 8D 0 0.17579 0.00000 0.00000 0.00000 0.00000 127 8D+1 0.00000 0.17772 0.00000 0.00000 0.00000 128 8D-1 0.00000 0.00000 0.17867 0.00000 0.00000 129 8D+2 0.00000 0.00000 0.00000 0.17629 0.00000 130 8D-2 0.00000 0.00000 0.00000 0.00000 0.17851 126 127 128 129 130 126 8D 0 0.11494 127 8D+1 0.00000 0.11738 128 8D-1 0.00000 0.00000 0.11724 129 8D+2 0.00000 0.00000 0.00000 0.11487 130 8D-2 0.00000 0.00000 0.00000 0.00000 0.11729 Gross orbital populations: 1 1 1 C 1S 1.99813 2 2S 0.76128 3 3S 0.47611 4 4PX 0.90593 5 4PY 0.73846 6 4PZ 0.93538 7 5PX 0.09654 8 5PY 0.20840 9 5PZ 0.02847 10 2 C 1S 1.99818 11 2S 0.75064 12 3S 0.51904 13 4PX 0.95931 14 4PY 0.73694 15 4PZ 0.92432 16 5PX 0.06991 17 5PY 0.22937 18 5PZ -0.02122 19 3 C 1S 1.99818 20 2S 0.75918 21 3S 0.51060 22 4PX 0.92407 23 4PY 0.68992 24 4PZ 0.97603 25 5PX -0.06506 26 5PY 0.21131 27 5PZ 0.14077 28 4 C 1S 1.99818 29 2S 0.75069 30 3S 0.51877 31 4PX 0.96402 32 4PY 0.73699 33 4PZ 0.91951 34 5PX 0.09281 35 5PY 0.22944 36 5PZ -0.04442 37 5 C 1S 1.99813 38 2S 0.76129 39 3S 0.47636 40 4PX 0.89229 41 4PY 0.73832 42 4PZ 0.94917 43 5PX 0.08708 44 5PY 0.20819 45 5PZ 0.03994 46 6 N 1S 1.99871 47 2S 0.85129 48 3S 0.75124 49 4PX 0.96945 50 4PY 0.90328 51 4PZ 1.11518 52 5PX -0.06096 53 5PY 0.36424 54 5PZ 0.35905 55 7 H 1S 0.51676 56 2S 0.21491 57 8 H 1S 0.52243 58 2S 0.23201 59 9 H 1S 0.51561 60 2S 0.22468 61 10 H 1S 0.51563 62 2S 0.22476 63 11 H 1S 0.52240 64 2S 0.23171 65 12 Ag 1S 1.98673 66 2S 0.57458 67 3S 0.06042 68 4PX 1.99778 69 4PY 1.99798 70 4PZ 1.99973 71 5PX 0.02212 72 5PY 0.02054 73 5PZ 0.18530 74 6PX 0.00992 75 6PY 0.00304 76 6PZ -0.03216 77 7D 0 1.64864 78 7D+1 1.66564 79 7D-1 1.69182 80 7D+2 1.69881 81 7D-2 1.69895 82 8D 0 0.29288 83 8D+1 0.30031 84 8D-1 0.29455 85 8D+2 0.29648 86 8D-2 0.29714 87 13 Ag 1S 1.98882 88 2S 0.62473 89 3S 0.14341 90 4PX 1.99767 91 4PY 1.99786 92 4PZ 1.99765 93 5PX 0.05667 94 5PY 0.01362 95 5PZ 0.02382 96 6PX -0.00570 97 6PY -0.00027 98 6PZ -0.00272 99 7D 0 1.68310 100 7D+1 1.67881 101 7D-1 1.69779 102 7D+2 1.68790 103 7D-2 1.69377 104 8D 0 0.29839 105 8D+1 0.30024 106 8D-1 0.29846 107 8D+2 0.29639 108 8D-2 0.29932 109 14 Ag 1S 1.98882 110 2S 0.62390 111 3S 0.14363 112 4PX 1.99766 113 4PY 1.99786 114 4PZ 1.99766 115 5PX 0.05335 116 5PY 0.01363 117 5PZ 0.02750 118 6PX -0.00585 119 6PY -0.00026 120 6PZ -0.00255 121 7D 0 1.67994 122 7D+1 1.68220 123 7D-1 1.69738 124 7D+2 1.68792 125 7D-2 1.69416 126 8D 0 0.29798 127 8D+1 0.30056 128 8D-1 0.29859 129 8D+2 0.29646 130 8D-2 0.29920 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207649 0.477934 -0.069739 -0.024599 -0.168070 0.414520 2 C 0.477934 5.021607 0.518168 -0.050224 -0.024549 -0.045215 3 C -0.069739 0.518168 4.972285 0.518308 -0.069956 -0.031133 4 C -0.024599 -0.050224 0.518308 5.020723 0.478081 -0.045207 5 C -0.168070 -0.024549 -0.069956 0.478081 5.208532 0.416015 6 N 0.414520 -0.045215 -0.031133 -0.045207 0.416015 6.470500 7 H 0.004311 -0.025384 0.332151 -0.025332 0.004334 -0.000179 8 H 0.331383 -0.033995 0.005247 -0.000595 0.003741 -0.026882 9 H -0.021391 0.323819 -0.016397 0.004048 0.000615 0.003288 10 H 0.000619 0.004054 -0.016360 0.323806 -0.021474 0.003302 11 H 0.003754 -0.000596 0.005239 -0.033889 0.331248 -0.026683 12 Ag -0.008748 0.000911 -0.002724 0.000896 -0.008919 0.125529 13 Ag 0.002101 0.000059 -0.000053 -0.000100 -0.001030 -0.003167 14 Ag -0.001037 -0.000101 -0.000041 0.000066 0.002193 -0.003210 7 8 9 10 11 12 1 C 0.004311 0.331383 -0.021391 0.000619 0.003754 -0.008748 2 C -0.025384 -0.033995 0.323819 0.004054 -0.000596 0.000911 3 C 0.332151 0.005247 -0.016397 -0.016360 0.005239 -0.002724 4 C -0.025332 -0.000595 0.004048 0.323806 -0.033889 0.000896 5 C 0.004334 0.003741 0.000615 -0.021474 0.331248 -0.008919 6 N -0.000179 -0.026882 0.003288 0.003302 -0.026683 0.125529 7 H 0.445526 -0.000060 -0.001924 -0.001922 -0.000059 0.000223 8 H -0.000060 0.471579 0.000480 0.000002 -0.000125 0.004662 9 H -0.001924 0.000480 0.446885 -0.000080 0.000002 0.000949 10 H -0.001922 0.000002 -0.000080 0.447009 0.000489 0.000948 11 H -0.000059 -0.000125 0.000002 0.000489 0.471109 0.004634 12 Ag 0.000223 0.004662 0.000949 0.000948 0.004634 18.357430 13 Ag -0.000005 -0.002012 -0.000039 0.000039 0.000986 0.117590 14 Ag -0.000007 0.001015 0.000040 -0.000042 -0.001998 0.117842 13 14 1 C 0.002101 -0.001037 2 C 0.000059 -0.000101 3 C -0.000053 -0.000041 4 C -0.000100 0.000066 5 C -0.001030 0.002193 6 N -0.003167 -0.003210 7 H -0.000005 -0.000007 8 H -0.002012 0.001015 9 H -0.000039 0.000040 10 H 0.000039 -0.000042 11 H 0.000986 -0.001998 12 Ag 0.117590 0.117842 13 Ag 18.465012 0.190343 14 Ag 0.190343 18.464701 Mulliken atomic charges: 1 1 C -0.148686 2 C -0.166486 3 C -0.144994 4 C -0.165983 5 C -0.150761 6 N -0.251478 7 H 0.268328 8 H 0.245561 9 H 0.259706 10 H 0.259611 11 H 0.245890 12 Ag 0.288778 13 Ag 0.230277 14 Ag 0.230236 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.096875 2 C 0.093220 3 C 0.123334 4 C 0.093628 5 C 0.095128 6 N -0.251478 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.288778 13 Ag 0.230277 14 Ag 0.230236 Sum of Mulliken charges= 1.00000 APT atomic charges: 1 1 C 0.104572 2 C -0.111266 3 C 0.120824 4 C -0.111804 5 C 0.105249 6 N -0.413427 7 H 0.081529 8 H 0.075117 9 H 0.077204 10 H 0.077113 11 H 0.075500 12 Ag 0.432285 13 Ag 0.242906 14 Ag 0.244198 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.179690 2 C -0.034062 3 C 0.202353 4 C -0.034692 5 C 0.180749 6 N -0.413427 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.432285 13 Ag 0.242906 14 Ag 0.244198 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 5767.4949 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9643 Y= 0.0000 Z= -12.9186 Tot= 13.8397 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.9436 YY= -93.4210 ZZ= 5.5772 XY= -0.0004 XZ= -11.2089 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.6811 YY= -43.1585 ZZ= 55.8396 XY= -0.0004 XZ= -11.2089 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -207.6341 YYY= -0.0010 ZZZ= 219.9439 XYY= -97.4006 XXY= -0.0010 XXZ= 158.8880 XZZ= -0.0854 YZZ= 0.0002 YYZ= 232.9638 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1062.4124 YYYY= -102.5650 ZZZZ= -4880.4580 XXXY= 0.0011 XXXZ= 453.7964 YYYX= 0.0037 YYYZ= 0.0060 ZZZX= 162.9489 ZZZY= 0.0023 XXYY= -242.3949 XXZZ= -1022.5396 YYZZ= -1349.1304 XXYZ= 0.0029 YYXZ= 208.4986 ZZXY= -0.0049 N-N= 6.704762269427D+02 E-N=-2.842360898498D+03 KE= 4.087535404705D+02 Orbital energies and kinetic energies (alpha): 1 2 45 O -0.45508 3.58264 46 O -0.42857 1.52213 47 O -0.41633 2.36203 48 O -0.40771 1.16359 49 O -0.37886 0.64927 50 V -0.24035 0.46793 51 V -0.20787 0.67990 52 V -0.18188 1.44403 53 V -0.16204 0.41825 54 V -0.15689 1.38282 Total kinetic energy from orbitals= 4.087535404705D+02 Exact polarizability: 157.361 -0.014 81.492 1.939 0.010 191.113 Approx polarizability: 285.224 -0.002 120.247 -1.405 0.000 257.009 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri May 23 17:06:09 2008, MaxMem= 62914560 cpu: 2.0 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2081 LenP2D= 13503. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Fri May 23 17:06:29 2008, MaxMem= 62914560 cpu: 18.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 23 17:06:30 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri May 23 17:15:58 2008, MaxMem= 62914560 cpu: 565.7 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.95311516D+00 6.02160233D-06-5.08258695D+00 Polarizability= 1.57360525D+02-1.43440408D-02 8.14923369D+01 1.93860558D+00 1.01139597D-02 1.91113028D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102064 0.000000015 -0.000045063 2 6 -0.000000145 0.000000000 0.000008093 3 6 -0.000019070 0.000000014 0.000005304 4 6 0.000024759 -0.000000004 -0.000040552 5 6 0.000019737 0.000000016 0.000053372 6 7 -0.000108852 -0.000000024 -0.000016475 7 1 0.000019983 -0.000000001 -0.000000780 8 1 -0.000003089 -0.000000019 0.000002612 9 1 0.000013487 -0.000000003 0.000008627 10 1 0.000002268 -0.000000002 -0.000000432 11 1 -0.000002175 -0.000000016 -0.000012701 12 47 -0.000050326 0.000000021 0.000018718 13 47 -0.000003744 0.000000008 0.000045956 14 47 0.000005103 -0.000000004 -0.000026679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108852 RMS 0.000029726 Leave Link 716 at Fri May 23 17:15:59 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will not be used. Leave Link 106 at Fri May 23 17:15:59 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 670.4762269427 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 17:16:01 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 2028 LenP2D= 9582. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 898 NPtTot= 145782 NUsed= 149852 NTot= 149868 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 17:16:07 2008, MaxMem= 62914560 cpu: 5.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 670.8472101235 hartrees. Leave Link 303 at Fri May 23 17:16:08 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 23 17:16:09 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 149852 LGW= 149851. Keep R1 integrals in memory in canonical form, NReq= 44955094. 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. Iteration 1 EE= -685.440377834171 Grad=1.208D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.854403778342D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-6.854405899663D+02 DE=-2.12D-04 ILin= 3 X=4.243D-01 Y=-6.854406230149D+02 DE=-2.45D-04 ILin= 4 X=6.000D-01 Y=-6.854406149172D+02 DE=-2.37D-04 An expanding polynomial of degree 4 produced 0.4900 Iteration 2 EE= -685.440627507303 Delta-E= -0.000249673132 Grad=6.213D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=1.12D-04 Max=2.33D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.35D-04 Max=5.22D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.17D-05 Max=5.74D-04 LinEq1: Iter= 3 NonCon= 1 RMS=2.18D-05 Max=4.84D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.50D-05 Max=5.11D-04 LinEq1: Iter= 5 NonCon= 1 RMS=7.83D-06 Max=2.49D-04 LinEq1: Iter= 6 NonCon= 1 RMS=4.99D-06 Max=9.89D-05 LinEq1: Iter= 7 NonCon= 1 RMS=9.06D-07 Max=1.54D-05 LinEq1: Iter= 8 NonCon= 1 RMS=4.78D-07 Max=1.05D-05 LinEq1: Iter= 9 NonCon= 1 RMS=1.65D-07 Max=2.97D-06 LinEq1: Iter= 10 NonCon= 1 RMS=4.31D-08 Max=8.49D-07 LinEq1: Iter= 11 NonCon= 1 RMS=3.11D-08 Max=5.17D-07 LinEq1: Iter= 12 NonCon= 1 RMS=8.26D-09 Max=1.55D-07 LinEq1: Iter= 13 NonCon= 1 RMS=4.97D-09 Max=1.02D-07 LinEq1: Iter= 14 NonCon= 0 RMS=2.40D-09 Max=7.33D-08 Linear equations converged to 8.910D-09 8.910D-08 after 14 iterations. Angle between quadratic step and gradient= 45.54 degrees. ILin= 1 X=0.000D+00 Y=-6.854406275073D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854406587007D+02 DE=-3.12D-05 ILin= 3 X=1.414D+00 Y=-6.854406533506D+02 DE=-2.58D-05 An expanding polynomial of degree 3 produced 1.0001 Iteration 3 EE= -685.440658700740 Delta-E= -0.000031193437 Grad=1.070D-05 QCNR: CnvC1=1.07D-10 CnvC2=1.07D-09 LinEq1: Iter= 0 NonCon= 1 RMS=1.50D-07 Max=3.62D-06 LinEq1: Iter= 1 NonCon= 1 RMS=7.40D-08 Max=1.39D-06 LinEq1: Iter= 2 NonCon= 1 RMS=5.65D-08 Max=1.54D-06 LinEq1: Iter= 3 NonCon= 1 RMS=4.18D-08 Max=9.04D-07 LinEq1: Iter= 4 NonCon= 1 RMS=1.41D-08 Max=3.03D-07 LinEq1: Iter= 5 NonCon= 1 RMS=1.01D-08 Max=1.78D-07 LinEq1: Iter= 6 NonCon= 1 RMS=5.77D-09 Max=1.31D-07 LinEq1: Iter= 7 NonCon= 1 RMS=2.84D-09 Max=6.84D-08 LinEq1: Iter= 8 NonCon= 1 RMS=1.53D-09 Max=2.72D-08 LinEq1: Iter= 9 NonCon= 1 RMS=6.40D-10 Max=8.78D-09 LinEq1: Iter= 10 NonCon= 1 RMS=2.24D-10 Max=6.03D-09 LinEq1: Iter= 11 NonCon= 1 RMS=1.45D-10 Max=2.39D-09 LinEq1: Iter= 12 NonCon= 0 RMS=2.69D-11 Max=4.61D-10 Linear equations converged to 1.070D-10 1.070D-09 after 12 iterations. Angle between quadratic step and gradient= 57.98 degrees. ILin= 1 X=0.000D+00 Y=-6.854406587007D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854406587008D+02 DE=-5.57D-11 Iteration 4 EE= -685.440658700796 Delta-E= -0.000000000056 Grad=1.110D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.440658701 a.u. after 4 cycles Convg = 0.1110D-06 35 Fock formations. S**2 = 0.0000 -V/T = 2.6769 Leave Link 508 at Fri May 23 17:22:16 2008, MaxMem= 62914560 cpu: 365.2 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 130 NBasis= 130 NAE= 49 NBE= 49 NFC= 0 NFV= 0 NROrb= 130 NOA= 49 NOB= 49 NVA= 81 NVB= 81 Leave Link 801 at Fri May 23 17:22:17 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 14. Will process 15 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2028 LenP2D= 9582. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Fri May 23 17:22:26 2008, MaxMem= 62914560 cpu: 7.9 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 14. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri May 23 17:22:26 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 14. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 62914474. G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri May 23 17:28:15 2008, MaxMem= 62914560 cpu: 346.6 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 62914474 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 44221214. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 4.07D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.157240D+03 2 -0.109957D-02 0.813428D+02 3 0.907064D+00 -0.159634D-03 0.191098D+03 Isotropic polarizability for W= 0.000000 143.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri May 23 17:30:03 2008, MaxMem= 62914560 cpu: 107.5 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.51587 -10.38508 -10.38288 -10.35677 -10.35016 Alpha occ. eigenvalues -- -10.34751 -3.76375 -3.76233 -3.75642 -2.40633 Alpha occ. eigenvalues -- -2.40347 -2.40263 -2.40122 -2.40049 -2.39920 Alpha occ. eigenvalues -- -2.39606 -2.39550 -2.39292 -1.10657 -0.95115 Alpha occ. eigenvalues -- -0.91613 -0.78316 -0.77648 -0.67973 -0.63267 Alpha occ. eigenvalues -- -0.61416 -0.58235 -0.56841 -0.55361 -0.52680 Alpha occ. eigenvalues -- -0.51820 -0.51324 -0.50887 -0.50880 -0.49764 Alpha occ. eigenvalues -- -0.49654 -0.49244 -0.49026 -0.48044 -0.47632 Alpha occ. eigenvalues -- -0.47579 -0.47457 -0.47411 -0.47320 -0.45855 Alpha occ. eigenvalues -- -0.43277 -0.42017 -0.41191 -0.38231 Alpha virt. eigenvalues -- -0.24387 -0.21127 -0.18603 -0.16565 -0.16114 Alpha virt. eigenvalues -- -0.13779 -0.13063 -0.09532 -0.09223 -0.08780 Alpha virt. eigenvalues -- -0.07050 -0.06896 -0.04628 -0.02933 -0.02455 Alpha virt. eigenvalues -- -0.01661 -0.01600 -0.01301 0.01231 0.01607 Alpha virt. eigenvalues -- 0.01649 0.02620 0.02972 0.05897 0.06347 Alpha virt. eigenvalues -- 0.08198 0.10995 0.11493 0.12228 0.12869 Alpha virt. eigenvalues -- 0.15888 0.17709 0.18429 0.21726 0.23492 Alpha virt. eigenvalues -- 0.23671 0.24730 0.25515 0.27046 0.28102 Alpha virt. eigenvalues -- 0.29235 0.29832 0.31577 0.31830 0.35491 Alpha virt. eigenvalues -- 0.36793 0.36934 0.39523 0.39591 0.44188 Alpha virt. eigenvalues -- 0.46460 0.47744 0.47850 0.50666 0.53664 Alpha virt. eigenvalues -- 0.53809 0.54226 0.54990 0.55876 0.58703 Alpha virt. eigenvalues -- 0.59378 0.63675 0.64177 0.64382 0.69663 Alpha virt. eigenvalues -- 0.71006 0.79129 0.93240 0.94467 0.96049 Alpha virt. eigenvalues -- 0.97060 1.01984 1.02215 1.07542 1.08640 Alpha virt. eigenvalues -- 1.23426 1.26832 1.38273 1.45075 1.54320 Alpha virt. eigenvalues -- 2.16668 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.204774 0.477676 -0.069047 -0.024711 -0.168205 0.413839 2 C 0.477676 5.014880 0.518616 -0.050298 -0.024361 -0.044577 3 C -0.069047 0.518616 4.972704 0.517823 -0.070696 -0.031146 4 C -0.024711 -0.050298 0.517823 5.028634 0.478038 -0.045894 5 C -0.168205 -0.024361 -0.070696 0.478038 5.211520 0.417021 6 N 0.413839 -0.044577 -0.031146 -0.045894 0.417021 6.470240 7 H 0.004377 -0.024465 0.332075 -0.026260 0.004270 -0.000180 8 H 0.332487 -0.033113 0.005280 -0.000561 0.003694 -0.027000 9 H -0.020985 0.325096 -0.016893 0.004017 0.000641 0.003227 10 H 0.000591 0.004087 -0.015893 0.322288 -0.021792 0.003366 11 H 0.003835 -0.000637 0.005199 -0.034936 0.330148 -0.026470 12 Ag -0.008583 0.000955 -0.002726 0.000843 -0.009032 0.125095 13 Ag 0.002148 0.000041 -0.000048 -0.000110 -0.001066 -0.003178 14 Ag -0.001012 -0.000090 -0.000047 0.000087 0.002134 -0.003163 7 8 9 10 11 12 1 C 0.004377 0.332487 -0.020985 0.000591 0.003835 -0.008583 2 C -0.024465 -0.033113 0.325096 0.004087 -0.000637 0.000955 3 C 0.332075 0.005280 -0.016893 -0.015893 0.005199 -0.002726 4 C -0.026260 -0.000561 0.004017 0.322288 -0.034936 0.000843 5 C 0.004270 0.003694 0.000641 -0.021792 0.330148 -0.009032 6 N -0.000180 -0.027000 0.003227 0.003366 -0.026470 0.125095 7 H 0.446083 -0.000058 -0.001946 -0.001891 -0.000061 0.000225 8 H -0.000058 0.464036 0.000364 0.000002 -0.000125 0.004174 9 H -0.001946 0.000364 0.439248 -0.000080 0.000002 0.000893 10 H -0.001891 0.000002 -0.000080 0.455312 0.000619 0.001012 11 H -0.000061 -0.000125 0.000002 0.000619 0.478247 0.005121 12 Ag 0.000225 0.004174 0.000893 0.001012 0.005121 18.357609 13 Ag -0.000007 -0.001943 -0.000035 0.000042 0.001027 0.115718 14 Ag -0.000005 0.000967 0.000037 -0.000047 -0.002056 0.120268 13 14 1 C 0.002148 -0.001012 2 C 0.000041 -0.000090 3 C -0.000048 -0.000047 4 C -0.000110 0.000087 5 C -0.001066 0.002134 6 N -0.003178 -0.003163 7 H -0.000007 -0.000005 8 H -0.001943 0.000967 9 H -0.000035 0.000037 10 H 0.000042 -0.000047 11 H 0.001027 -0.002056 12 Ag 0.115718 0.120268 13 Ag 18.443588 0.189887 14 Ag 0.189887 18.485297 Mulliken atomic charges: 1 1 C -0.147184 2 C -0.163808 3 C -0.145200 4 C -0.168958 5 C -0.152313 6 N -0.251179 7 H 0.267844 8 H 0.251797 9 H 0.266415 10 H 0.252386 11 H 0.240089 12 Ag 0.288428 13 Ag 0.253938 14 Ag 0.207744 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.104614 2 C 0.102607 3 C 0.122644 4 C 0.083428 5 C 0.087776 6 N -0.251179 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.288428 13 Ag 0.253938 14 Ag 0.207744 Sum of Mulliken charges= 1.00000 APT atomic charges: 1 1 C 0.107164 2 C -0.109126 3 C 0.120421 4 C -0.114144 5 C 0.102957 6 N -0.413486 7 H 0.081128 8 H 0.080555 9 H 0.083900 10 H 0.069958 11 H 0.070474 12 Ag 0.432067 13 Ag 0.271868 14 Ag 0.216265 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.187719 2 C -0.025226 3 C 0.201549 4 C -0.044187 5 C 0.173430 6 N -0.413486 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.432067 13 Ag 0.271868 14 Ag 0.216265 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 5768.6761 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.2088 Y= 0.0000 Z= -12.9255 Tot= 13.5935 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5155 YY= -93.4204 ZZ= 5.5598 XY= -0.0004 XZ= -9.1116 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.7235 YY= -42.6283 ZZ= 56.3518 XY= -0.0004 XZ= -9.1116 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -214.1312 YYY= -0.0010 ZZZ= 220.1651 XYY= -98.1119 XXY= -0.0010 XXZ= 162.6502 XZZ= -13.0462 YZZ= 0.0003 YYZ= 232.9581 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1082.6212 YYYY= -102.5679 ZZZZ= -4883.0097 XXXY= 0.0012 XXXZ= 470.2497 YYYX= 0.0037 YYYZ= 0.0060 ZZZX= 230.5351 ZZZY= 0.0019 XXYY= -243.8339 XXZZ= -1047.0631 YYZZ= -1349.1673 XXYZ= 0.0029 YYXZ= 210.9220 ZZXY= -0.0049 N-N= 6.708472101235D+02 E-N=-2.842725956482D+03 KE= 4.087541494918D+02 Exact polarizability: 157.240 -0.001 81.343 0.907 0.000 191.098 Approx polarizability: 285.138 -0.002 120.245 -2.970 0.000 257.062 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri May 23 17:30:05 2008, MaxMem= 62914560 cpu: 1.1 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 1.65588515D+00 8.10799811D-06-5.08528711D+00 Polarizability= 1.57240279D+02-1.09957135D-03 8.13428462D+01 9.07063709D-01-1.59633736D-04 1.91098299D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142325 0.000000020 -0.000480635 2 6 0.000016808 0.000000001 0.000564858 3 6 -0.000265270 0.000000019 -0.000008271 4 6 -0.000037612 0.000000000 -0.000535155 5 6 -0.000232892 0.000000020 0.000459187 6 7 0.000244299 -0.000000026 0.000057560 7 1 -0.000193410 -0.000000003 0.000014791 8 1 -0.000020783 -0.000000023 0.000169325 9 1 -0.000014954 -0.000000007 -0.000070797 10 1 0.000019572 -0.000000007 0.000076787 11 1 -0.000028278 -0.000000019 -0.000199361 12 47 0.000077283 0.000000014 -0.000089187 13 47 -0.000737209 0.000000011 -0.000259709 14 47 -0.000574956 -0.000000002 0.000300608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737209 RMS 0.000240115 Leave Link 716 at Fri May 23 17:30:06 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Leave Link 106 at Fri May 23 17:30:07 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 670.4762269427 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 17:30:09 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 2028 LenP2D= 9582. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 898 NPtTot= 145782 NUsed= 149852 NTot= 149868 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 17:30:15 2008, MaxMem= 62914560 cpu: 5.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 670.1052437619 hartrees. Leave Link 303 at Fri May 23 17:30:16 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 23 17:30:17 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 149852 LGW= 149851. Keep R1 integrals in memory in canonical form, NReq= 44955094. 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. Iteration 1 EE= -685.447759539693 Grad=1.208D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.854477595397D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-6.854479718275D+02 DE=-2.12D-04 ILin= 3 X=4.243D-01 Y=-6.854480049101D+02 DE=-2.45D-04 ILin= 4 X=6.000D-01 Y=-6.854479968274D+02 DE=-2.37D-04 An expanding polynomial of degree 4 produced 0.4900 Iteration 2 EE= -685.448009412740 Delta-E= -0.000249873047 Grad=6.215D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=1.12D-04 Max=2.32D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.35D-04 Max=5.25D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.15D-05 Max=5.72D-04 LinEq1: Iter= 3 NonCon= 1 RMS=2.13D-05 Max=4.82D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.43D-05 Max=5.32D-04 LinEq1: Iter= 5 NonCon= 1 RMS=3.62D-06 Max=1.01D-04 LinEq1: Iter= 6 NonCon= 1 RMS=3.98D-06 Max=8.95D-05 LinEq1: Iter= 7 NonCon= 1 RMS=9.06D-07 Max=1.54D-05 LinEq1: Iter= 8 NonCon= 1 RMS=4.56D-07 Max=1.09D-05 LinEq1: Iter= 9 NonCon= 1 RMS=1.72D-07 Max=3.01D-06 LinEq1: Iter= 10 NonCon= 1 RMS=4.84D-08 Max=1.31D-06 LinEq1: Iter= 11 NonCon= 1 RMS=3.24D-08 Max=7.19D-07 LinEq1: Iter= 12 NonCon= 1 RMS=1.24D-08 Max=3.26D-07 LinEq1: Iter= 13 NonCon= 0 RMS=3.98D-09 Max=5.76D-08 Linear equations converged to 8.910D-09 8.910D-08 after 13 iterations. Angle between quadratic step and gradient= 45.53 degrees. ILin= 1 X=0.000D+00 Y=-6.854480094127D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854480405890D+02 DE=-3.12D-05 ILin= 3 X=1.414D+00 Y=-6.854480352407D+02 DE=-2.58D-05 An expanding polynomial of degree 3 produced 1.0000 Iteration 3 EE= -685.448040588980 Delta-E= -0.000031176240 Grad=1.000D-05 QCNR: CnvC1=1.00D-10 CnvC2=1.00D-09 LinEq1: Iter= 0 NonCon= 1 RMS=1.49D-07 Max=3.55D-06 LinEq1: Iter= 1 NonCon= 1 RMS=7.35D-08 Max=1.40D-06 LinEq1: Iter= 2 NonCon= 1 RMS=5.69D-08 Max=1.57D-06 LinEq1: Iter= 3 NonCon= 1 RMS=4.15D-08 Max=9.07D-07 LinEq1: Iter= 4 NonCon= 1 RMS=1.21D-08 Max=2.52D-07 LinEq1: Iter= 5 NonCon= 1 RMS=7.69D-09 Max=1.61D-07 LinEq1: Iter= 6 NonCon= 1 RMS=4.48D-09 Max=1.36D-07 LinEq1: Iter= 7 NonCon= 1 RMS=1.56D-09 Max=2.85D-08 LinEq1: Iter= 8 NonCon= 1 RMS=8.35D-10 Max=2.11D-08 LinEq1: Iter= 9 NonCon= 1 RMS=5.29D-10 Max=1.31D-08 LinEq1: Iter= 10 NonCon= 1 RMS=1.90D-10 Max=4.33D-09 LinEq1: Iter= 11 NonCon= 1 RMS=1.33D-10 Max=2.16D-09 LinEq1: Iter= 12 NonCon= 0 RMS=2.34D-11 Max=4.11D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. Angle between quadratic step and gradient= 56.28 degrees. ILin= 1 X=0.000D+00 Y=-6.854480405890D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854480405890D+02 DE=-5.34D-11 Iteration 4 EE= -685.448040589033 Delta-E= -0.000000000053 Grad=1.050D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.448040589 a.u. after 4 cycles Convg = 0.1050D-06 34 Fock formations. S**2 = 0.0000 -V/T = 2.6769 Leave Link 508 at Fri May 23 17:36:14 2008, MaxMem= 62914560 cpu: 355.2 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 130 NBasis= 130 NAE= 49 NBE= 49 NFC= 0 NFV= 0 NROrb= 130 NOA= 49 NOB= 49 NVA= 81 NVB= 81 Leave Link 801 at Fri May 23 17:36:14 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 14. Will process 15 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2028 LenP2D= 9582. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Fri May 23 17:36:23 2008, MaxMem= 62914560 cpu: 7.9 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 14. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri May 23 17:36:24 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 14. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 62914474. G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri May 23 17:42:12 2008, MaxMem= 62914560 cpu: 346.5 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 62914474 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 44221214. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.45D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.157549D+03 2 -0.110463D-02 0.813762D+02 3 0.297235D+01 -0.182615D-03 0.191128D+03 Isotropic polarizability for W= 0.000000 143.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri May 23 17:44:00 2008, MaxMem= 62914560 cpu: 107.2 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.50778 -10.37676 -10.37460 -10.34818 -10.34166 Alpha occ. eigenvalues -- -10.33901 -3.75701 -3.75572 -3.74935 -2.39962 Alpha occ. eigenvalues -- -2.39673 -2.39598 -2.39456 -2.39374 -2.39259 Alpha occ. eigenvalues -- -2.38901 -2.38845 -2.38585 -1.09834 -0.94267 Alpha occ. eigenvalues -- -0.90777 -0.77479 -0.76803 -0.67135 -0.62428 Alpha occ. eigenvalues -- -0.60567 -0.57397 -0.56021 -0.54540 -0.51976 Alpha occ. eigenvalues -- -0.51138 -0.50507 -0.50203 -0.50169 -0.49085 Alpha occ. eigenvalues -- -0.48977 -0.48564 -0.48289 -0.47375 -0.46958 Alpha occ. eigenvalues -- -0.46878 -0.46769 -0.46740 -0.46608 -0.45170 Alpha occ. eigenvalues -- -0.42445 -0.41259 -0.40351 -0.37555 Alpha virt. eigenvalues -- -0.23720 -0.20461 -0.17779 -0.15878 -0.15271 Alpha virt. eigenvalues -- -0.13114 -0.12371 -0.08801 -0.08562 -0.08086 Alpha virt. eigenvalues -- -0.06382 -0.06218 -0.03938 -0.02221 -0.01745 Alpha virt. eigenvalues -- -0.00994 -0.00866 -0.00635 0.01924 0.02310 Alpha virt. eigenvalues -- 0.02444 0.03424 0.03834 0.06704 0.07157 Alpha virt. eigenvalues -- 0.08917 0.11775 0.12210 0.13020 0.13713 Alpha virt. eigenvalues -- 0.16701 0.18562 0.19274 0.22561 0.24280 Alpha virt. eigenvalues -- 0.24506 0.25560 0.26311 0.27914 0.28944 Alpha virt. eigenvalues -- 0.30008 0.30658 0.32422 0.32635 0.36230 Alpha virt. eigenvalues -- 0.37616 0.37628 0.40238 0.40277 0.45025 Alpha virt. eigenvalues -- 0.47145 0.48492 0.48679 0.51488 0.54428 Alpha virt. eigenvalues -- 0.54576 0.55011 0.55701 0.56566 0.59494 Alpha virt. eigenvalues -- 0.60077 0.64348 0.64870 0.65163 0.70386 Alpha virt. eigenvalues -- 0.71781 0.79845 0.94117 0.95233 0.96870 Alpha virt. eigenvalues -- 0.97922 1.02777 1.03077 1.08369 1.09499 Alpha virt. eigenvalues -- 1.24167 1.27683 1.39105 1.45736 1.55138 Alpha virt. eigenvalues -- 2.17396 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.210812 0.478120 -0.070437 -0.024487 -0.167961 0.415135 2 C 0.478120 5.028665 0.517598 -0.050153 -0.024740 -0.045856 3 C -0.070437 0.517598 4.972035 0.518673 -0.069219 -0.031113 4 C -0.024487 -0.050153 0.518673 5.013206 0.478036 -0.044524 5 C -0.167961 -0.024740 -0.069219 0.478036 5.205827 0.414946 6 N 0.415135 -0.045856 -0.031113 -0.044524 0.414946 6.470812 7 H 0.004247 -0.026307 0.332224 -0.024412 0.004399 -0.000179 8 H 0.330158 -0.034889 0.005210 -0.000629 0.003788 -0.026739 9 H -0.021801 0.322402 -0.015866 0.004079 0.000588 0.003350 10 H 0.000646 0.004020 -0.016792 0.325163 -0.021154 0.003238 11 H 0.003673 -0.000556 0.005276 -0.032862 0.332240 -0.026871 12 Ag -0.008940 0.000862 -0.002725 0.000942 -0.008835 0.125980 13 Ag 0.002055 0.000077 -0.000058 -0.000089 -0.000997 -0.003151 14 Ag -0.001067 -0.000112 -0.000036 0.000046 0.002254 -0.003257 7 8 9 10 11 12 1 C 0.004247 0.330158 -0.021801 0.000646 0.003673 -0.008940 2 C -0.026307 -0.034889 0.322402 0.004020 -0.000556 0.000862 3 C 0.332224 0.005210 -0.015866 -0.016792 0.005276 -0.002725 4 C -0.024412 -0.000629 0.004079 0.325163 -0.032862 0.000942 5 C 0.004399 0.003788 0.000588 -0.021154 0.332240 -0.008835 6 N -0.000179 -0.026739 0.003350 0.003238 -0.026871 0.125980 7 H 0.444954 -0.000061 -0.001901 -0.001951 -0.000058 0.000222 8 H -0.000061 0.479219 0.000600 0.000002 -0.000126 0.005171 9 H -0.001901 0.000600 0.454644 -0.000080 0.000002 0.001008 10 H -0.001951 0.000002 -0.000080 0.438845 0.000365 0.000887 11 H -0.000058 -0.000126 0.000002 0.000365 0.464053 0.004168 12 Ag 0.000222 0.005171 0.001008 0.000887 0.004168 18.357172 13 Ag -0.000004 -0.002084 -0.000044 0.000036 0.000947 0.119326 14 Ag -0.000009 0.001064 0.000043 -0.000036 -0.001941 0.115319 13 14 1 C 0.002055 -0.001067 2 C 0.000077 -0.000112 3 C -0.000058 -0.000036 4 C -0.000089 0.000046 5 C -0.000997 0.002254 6 N -0.003151 -0.003257 7 H -0.000004 -0.000009 8 H -0.002084 0.001064 9 H -0.000044 0.000043 10 H 0.000036 -0.000036 11 H 0.000947 -0.001941 12 Ag 0.119326 0.115319 13 Ag 18.487248 0.190368 14 Ag 0.190368 18.444826 Mulliken atomic charges: 1 1 C -0.150154 2 C -0.169132 3 C -0.144770 4 C -0.162988 5 C -0.149172 6 N -0.251771 7 H 0.268837 8 H 0.239316 9 H 0.252978 10 H 0.266812 11 H 0.251689 12 Ag 0.289445 13 Ag 0.206370 14 Ag 0.252537 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.089163 2 C 0.083847 3 C 0.124067 4 C 0.103824 5 C 0.102518 6 N -0.251771 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.289445 13 Ag 0.206370 14 Ag 0.252537 Sum of Mulliken charges= 1.00000 APT atomic charges: 1 1 C 0.101808 2 C -0.113470 3 C 0.121081 4 C -0.109448 5 C 0.107384 6 N -0.413562 7 H 0.082177 8 H 0.069822 9 H 0.070542 10 H 0.084327 11 H 0.080569 12 Ag 0.433434 13 Ag 0.213481 14 Ag 0.271856 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.171630 2 C -0.042928 3 C 0.203258 4 C -0.025122 5 C 0.187953 6 N -0.413562 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.433434 13 Ag 0.213481 14 Ag 0.271856 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 5766.3779 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7205 Y= 0.0000 Z= -12.9068 Tot= 14.1177 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.4167 YY= -93.4243 ZZ= 5.5561 XY= -0.0004 XZ= -13.3046 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.6551 YY= -43.6627 ZZ= 55.3177 XY= -0.0004 XZ= -13.3046 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -201.2577 YYY= -0.0010 ZZZ= 220.0206 XYY= -96.6912 XXY= -0.0010 XXZ= 155.3596 XZZ= 12.8541 YZZ= 0.0001 YYZ= 232.9838 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1042.9494 YYYY= -102.5856 ZZZZ= -4880.0773 XXXY= 0.0011 XXXZ= 437.9533 YYYX= 0.0037 YYYZ= 0.0061 ZZZX= 95.5703 ZZZY= 0.0028 XXYY= -241.0241 XXZZ= -999.3463 YYZZ= -1349.1908 XXYZ= 0.0029 YYXZ= 206.0843 ZZXY= -0.0049 N-N= 6.701052437619D+02 E-N=-2.841989200387D+03 KE= 4.087529482410D+02 Exact polarizability: 157.549 -0.001 81.376 2.972 0.000 191.128 Approx polarizability: 285.645 -0.002 120.296 0.164 0.000 257.057 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri May 23 17:44:02 2008, MaxMem= 62914560 cpu: 1.1 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 2.25063533D+00 3.92878056D-06-5.07793620D+00 Polarizability= 1.57549113D+02-1.10462624D-03 8.13761887D+01 2.97235037D+00-1.82615482D-04 1.91127581D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000336013 0.000000009 0.000378526 2 6 -0.000016002 -0.000000001 -0.000541382 3 6 0.000226788 0.000000009 0.000024999 4 6 0.000087891 -0.000000009 0.000461035 5 6 0.000279852 0.000000013 -0.000365967 6 7 -0.000461843 -0.000000024 -0.000092468 7 1 0.000234101 0.000000000 -0.000013968 8 1 -0.000008283 -0.000000015 -0.000169699 9 1 0.000017113 0.000000002 0.000097534 10 1 0.000014120 0.000000002 -0.000068809 11 1 0.000044753 -0.000000014 0.000167163 12 47 -0.000173918 0.000000027 0.000166567 13 47 0.000627236 0.000000005 0.000332420 14 47 0.000681906 -0.000000006 -0.000375951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681906 RMS 0.000246537 Leave Link 716 at Fri May 23 17:44:03 2008, MaxMem= 62914560 cpu: 0.7 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Leave Link 106 at Fri May 23 17:44:04 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 670.4762269427 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 17:44:06 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 2028 LenP2D= 9582. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 898 NPtTot= 145782 NUsed= 149852 NTot= 149868 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 17:44:12 2008, MaxMem= 62914560 cpu: 5.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 670.4762281069 hartrees. Leave Link 303 at Fri May 23 17:44:13 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 23 17:44:14 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 149852 LGW= 149851. Keep R1 integrals in memory in canonical form, NReq= 44955094. 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. Iteration 1 EE= -685.444068675553 Grad=9.198D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=3.02D-04 Max=1.47D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.45D-05 Max=1.69D-03 LinEq1: Iter= 2 NonCon= 1 RMS=7.11D-06 Max=1.58D-04 LinEq1: Iter= 3 NonCon= 1 RMS=2.70D-06 Max=7.94D-05 LinEq1: Iter= 4 NonCon= 1 RMS=2.31D-06 Max=4.20D-05 LinEq1: Iter= 5 NonCon= 1 RMS=1.11D-06 Max=1.90D-05 LinEq1: Iter= 6 NonCon= 1 RMS=4.25D-07 Max=7.01D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.49D-07 Max=4.47D-06 LinEq1: Iter= 8 NonCon= 1 RMS=8.74D-08 Max=1.33D-06 LinEq1: Iter= 9 NonCon= 1 RMS=3.74D-08 Max=7.59D-07 LinEq1: Iter= 10 NonCon= 1 RMS=1.61D-08 Max=3.08D-07 LinEq1: Iter= 11 NonCon= 1 RMS=9.40D-09 Max=1.40D-07 LinEq1: Iter= 12 NonCon= 1 RMS=3.74D-09 Max=1.34D-07 LinEq1: Iter= 13 NonCon= 0 RMS=2.10D-09 Max=3.25D-08 Linear equations converged to 8.910D-09 8.910D-08 after 13 iterations. Angle between quadratic step and gradient= 32.99 degrees. ILin= 1 X=0.000D+00 Y=-6.854440686756D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854442139260D+02 DE=-1.45D-04 ILin= 3 X=1.414D+00 Y=-6.854441889776D+02 DE=-1.20D-04 An expanding polynomial of degree 3 produced 0.9998 Iteration 2 EE= -685.444213926009 Delta-E= -0.000145250456 Grad=4.441D-05 QCNR: CnvC1=4.44D-10 CnvC2=4.44D-09 LinEq1: Iter= 0 NonCon= 1 RMS=9.26D-07 Max=1.95D-05 LinEq1: Iter= 1 NonCon= 1 RMS=5.22D-07 Max=1.11D-05 LinEq1: Iter= 2 NonCon= 1 RMS=3.61D-07 Max=9.98D-06 LinEq1: Iter= 3 NonCon= 1 RMS=2.26D-07 Max=5.55D-06 LinEq1: Iter= 4 NonCon= 1 RMS=8.07D-08 Max=1.26D-06 LinEq1: Iter= 5 NonCon= 1 RMS=6.24D-08 Max=1.70D-06 LinEq1: Iter= 6 NonCon= 1 RMS=2.23D-08 Max=6.34D-07 LinEq1: Iter= 7 NonCon= 1 RMS=7.35D-09 Max=1.21D-07 LinEq1: Iter= 8 NonCon= 1 RMS=4.68D-09 Max=1.00D-07 LinEq1: Iter= 9 NonCon= 1 RMS=2.27D-09 Max=3.83D-08 LinEq1: Iter= 10 NonCon= 1 RMS=7.31D-10 Max=1.86D-08 LinEq1: Iter= 11 NonCon= 1 RMS=6.14D-10 Max=1.84D-08 LinEq1: Iter= 12 NonCon= 0 RMS=1.53D-10 Max=1.91D-09 Linear equations converged to 4.441D-10 4.441D-09 after 12 iterations. Angle between quadratic step and gradient= 39.72 degrees. ILin= 1 X=0.000D+00 Y=-6.854442139260D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854442139282D+02 DE=-2.23D-09 Iteration 3 EE= -685.444213928235 Delta-E= -0.000000002226 Grad=5.228D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.444213928 a.u. after 3 cycles Convg = 0.5228D-06 30 Fock formations. S**2 = 0.0000 -V/T = 2.6769 Leave Link 508 at Fri May 23 17:49:35 2008, MaxMem= 62914560 cpu: 318.9 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 130 NBasis= 130 NAE= 49 NBE= 49 NFC= 0 NFV= 0 NROrb= 130 NOA= 49 NOB= 49 NVA= 81 NVB= 81 Leave Link 801 at Fri May 23 17:49:35 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 14. Will process 15 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2028 LenP2D= 9582. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Fri May 23 17:49:44 2008, MaxMem= 62914560 cpu: 7.9 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 14. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri May 23 17:49:45 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 14. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 62914474. G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri May 23 17:55:33 2008, MaxMem= 62914560 cpu: 346.1 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 62914474 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 44221214. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.77D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.157344D+03 2 -0.178355D-01 0.813460D+02 3 0.193827D+01 -0.303488D+00 0.191105D+03 Isotropic polarizability for W= 0.000000 143.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri May 23 17:57:15 2008, MaxMem= 62914560 cpu: 101.2 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.51181 -10.37983 -10.37980 -10.35246 -10.34458 Alpha occ. eigenvalues -- -10.34456 -3.75984 -3.75954 -3.75285 -2.40285 Alpha occ. eigenvalues -- -2.39970 -2.39965 -2.39801 -2.39667 -2.39630 Alpha occ. eigenvalues -- -2.39250 -2.39195 -2.38935 -1.10244 -0.94688 Alpha occ. eigenvalues -- -0.91194 -0.77896 -0.77224 -0.67550 -0.62845 Alpha occ. eigenvalues -- -0.60989 -0.57816 -0.56429 -0.54948 -0.52326 Alpha occ. eigenvalues -- -0.51476 -0.50915 -0.50538 -0.50529 -0.49421 Alpha occ. eigenvalues -- -0.49310 -0.48904 -0.48656 -0.47710 -0.47295 Alpha occ. eigenvalues -- -0.47225 -0.47109 -0.47076 -0.46964 -0.45511 Alpha occ. eigenvalues -- -0.42859 -0.41635 -0.40772 -0.37890 Alpha virt. eigenvalues -- -0.24041 -0.20793 -0.18189 -0.16213 -0.15691 Alpha virt. eigenvalues -- -0.13409 -0.12709 -0.09214 -0.08860 -0.08465 Alpha virt. eigenvalues -- -0.06594 -0.06475 -0.04177 -0.02555 -0.01883 Alpha virt. eigenvalues -- -0.01671 -0.01253 -0.01128 0.01709 0.01806 Alpha virt. eigenvalues -- 0.02060 0.03104 0.03336 0.06416 0.06622 Alpha virt. eigenvalues -- 0.08573 0.11405 0.11829 0.12622 0.13286 Alpha virt. eigenvalues -- 0.16290 0.18120 0.18865 0.22134 0.23892 Alpha virt. eigenvalues -- 0.24095 0.25151 0.25913 0.27475 0.28525 Alpha virt. eigenvalues -- 0.29624 0.30245 0.32001 0.32236 0.35862 Alpha virt. eigenvalues -- 0.37206 0.37280 0.39898 0.39922 0.44610 Alpha virt. eigenvalues -- 0.46804 0.48138 0.48246 0.51075 0.54050 Alpha virt. eigenvalues -- 0.54216 0.54599 0.55345 0.56222 0.59098 Alpha virt. eigenvalues -- 0.59728 0.64012 0.64525 0.64772 0.70027 Alpha virt. eigenvalues -- 0.71394 0.79490 0.93686 0.94878 0.96442 Alpha virt. eigenvalues -- 0.97484 1.02491 1.02551 1.07937 1.09071 Alpha virt. eigenvalues -- 1.23799 1.27257 1.38688 1.45404 1.54729 Alpha virt. eigenvalues -- 2.17034 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207737 0.477902 -0.069765 -0.024607 -0.168070 0.414499 2 C 0.477902 5.021748 0.518138 -0.050261 -0.024557 -0.045219 3 C -0.069765 0.518138 4.972444 0.518278 -0.069982 -0.031135 4 C -0.024607 -0.050261 0.518278 5.020863 0.478050 -0.045211 5 C -0.168070 -0.024557 -0.069982 0.478050 5.208620 0.415994 6 N 0.414499 -0.045219 -0.031135 -0.045211 0.415994 6.470552 7 H 0.004310 -0.025383 0.332144 -0.025330 0.004332 -0.000179 8 H 0.331381 -0.033996 0.005246 -0.000595 0.003741 -0.026879 9 H -0.021385 0.323814 -0.016404 0.004046 0.000615 0.003289 10 H 0.000619 0.004052 -0.016367 0.323801 -0.021468 0.003302 11 H 0.003754 -0.000596 0.005238 -0.033890 0.331246 -0.026679 12 Ag -0.008747 0.000912 -0.002720 0.000897 -0.008917 0.125504 13 Ag 0.002097 0.000056 -0.000054 -0.000100 -0.001029 -0.003172 14 Ag -0.001036 -0.000101 -0.000042 0.000063 0.002190 -0.003214 7 8 9 10 11 12 1 C 0.004310 0.331381 -0.021385 0.000619 0.003754 -0.008747 2 C -0.025383 -0.033996 0.323814 0.004052 -0.000596 0.000912 3 C 0.332144 0.005246 -0.016404 -0.016367 0.005238 -0.002720 4 C -0.025330 -0.000595 0.004046 0.323801 -0.033890 0.000897 5 C 0.004332 0.003741 0.000615 -0.021468 0.331246 -0.008917 6 N -0.000179 -0.026879 0.003289 0.003302 -0.026679 0.125504 7 H 0.445501 -0.000060 -0.001923 -0.001920 -0.000059 0.000222 8 H -0.000060 0.471559 0.000481 0.000002 -0.000125 0.004659 9 H -0.001923 0.000481 0.446864 -0.000080 0.000002 0.000947 10 H -0.001920 0.000002 -0.000080 0.446987 0.000490 0.000945 11 H -0.000059 -0.000125 0.000002 0.000490 0.471088 0.004631 12 Ag 0.000222 0.004659 0.000947 0.000945 0.004631 18.357572 13 Ag -0.000006 -0.002011 -0.000039 0.000039 0.000986 0.117511 14 Ag -0.000007 0.001015 0.000040 -0.000042 -0.001997 0.117763 13 14 1 C 0.002097 -0.001036 2 C 0.000056 -0.000101 3 C -0.000054 -0.000042 4 C -0.000100 0.000063 5 C -0.001029 0.002190 6 N -0.003172 -0.003214 7 H -0.000006 -0.000007 8 H -0.002011 0.001015 9 H -0.000039 0.000040 10 H 0.000039 -0.000042 11 H 0.000986 -0.001997 12 Ag 0.117511 0.117763 13 Ag 18.465095 0.190405 14 Ag 0.190405 18.464780 Mulliken atomic charges: 1 1 C -0.148692 2 C -0.166510 3 C -0.145019 4 C -0.166006 5 C -0.150767 6 N -0.251451 7 H 0.268357 8 H 0.245582 9 H 0.259734 10 H 0.259639 11 H 0.245911 12 Ag 0.288820 13 Ag 0.230220 14 Ag 0.230183 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.096890 2 C 0.093225 3 C 0.123337 4 C 0.093633 5 C 0.095144 6 N -0.251451 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.288820 13 Ag 0.230220 14 Ag 0.230183 Sum of Mulliken charges= 1.00000 APT atomic charges: 1 1 C 0.104496 2 C -0.111377 3 C 0.120812 4 C -0.111866 5 C 0.105171 6 N -0.413517 7 H 0.081661 8 H 0.075199 9 H 0.077235 10 H 0.077158 11 H 0.075530 12 Ag 0.432460 13 Ag 0.242858 14 Ag 0.244182 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.179694 2 C -0.034142 3 C 0.202473 4 C -0.034709 5 C 0.180701 6 N -0.413517 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.432460 13 Ag 0.242858 14 Ag 0.244182 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 5767.5049 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9644 Y= -0.3907 Z= -12.9179 Tot= 13.8445 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.9456 YY= -93.4272 ZZ= 5.5720 XY= -0.3929 XZ= -11.2082 YZ= 1.2467 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.6787 YY= -43.1603 ZZ= 55.8390 XY= -0.3929 XZ= -11.2082 YZ= 1.2467 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -207.6395 YYY= -1.0294 ZZZ= 219.9930 XYY= -97.4066 XXY= -1.1495 XXZ= 158.9001 XZZ= -0.0899 YZZ= -7.0349 YYZ= 232.9901 XYZ= 1.1272 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1062.4450 YYYY= -102.6161 ZZZZ= -4880.8589 XXXY= -2.6402 XXXZ= 453.8285 YYYX= -1.0062 YYYZ= 3.7138 ZZZX= 162.9941 ZZZY= 36.4283 XXYY= -242.4178 XXZZ= -1022.6044 YYZZ= -1349.2751 XXYZ= 3.5914 YYXZ= 208.5226 ZZXY= -6.5858 N-N= 6.704762281069D+02 E-N=-2.842359010877D+03 KE= 4.087534244486D+02 Exact polarizability: 157.344 -0.018 81.346 1.938 -0.303 191.105 Approx polarizability: 285.256 -0.024 120.252 -1.405 -0.401 257.038 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri May 23 17:57:17 2008, MaxMem= 62914560 cpu: 1.1 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 1.95313275D+00-1.53724708D-01-5.08230043D+00 Polarizability= 1.57344100D+02-1.78354566D-02 8.13460318D+01 1.93827349D+00-3.03488410D-01 1.91104695D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099141 0.000053641 -0.000045266 2 6 0.000000971 0.000182715 0.000008603 3 6 -0.000019122 0.000102304 0.000004359 4 6 0.000023718 0.000182772 -0.000039905 5 6 0.000022622 0.000053593 0.000052827 6 7 -0.000108915 0.000316417 -0.000017539 7 1 0.000020042 -0.000292364 0.000000315 8 1 -0.000003754 -0.000262505 0.000002310 9 1 0.000012464 -0.000321580 0.000008798 10 1 0.000003295 -0.000321559 -0.000000374 11 1 -0.000001555 -0.000262457 -0.000013071 12 47 -0.000049733 -0.000311750 0.000030981 13 47 -0.000013936 -0.000504478 0.000040781 14 47 0.000014762 -0.000504475 -0.000032819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504478 RMS 0.000172984 Leave Link 716 at Fri May 23 17:57:17 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Leave Link 106 at Fri May 23 17:57:18 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 670.4762269427 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 17:57:20 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 2028 LenP2D= 9582. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 898 NPtTot= 145782 NUsed= 149852 NTot= 149868 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 17:57:26 2008, MaxMem= 62914560 cpu: 5.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 670.4762257786 hartrees. Leave Link 303 at Fri May 23 17:57:27 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 23 17:57:28 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 149852 LGW= 149851. Keep R1 integrals in memory in canonical form, NReq= 44955094. 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. Iteration 1 EE= -685.444068698311 Grad=9.198D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=3.02D-04 Max=1.47D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.45D-05 Max=1.69D-03 LinEq1: Iter= 2 NonCon= 1 RMS=7.11D-06 Max=1.58D-04 LinEq1: Iter= 3 NonCon= 1 RMS=2.71D-06 Max=7.96D-05 LinEq1: Iter= 4 NonCon= 1 RMS=2.31D-06 Max=4.19D-05 LinEq1: Iter= 5 NonCon= 1 RMS=1.11D-06 Max=1.90D-05 LinEq1: Iter= 6 NonCon= 1 RMS=4.25D-07 Max=7.01D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.49D-07 Max=4.46D-06 LinEq1: Iter= 8 NonCon= 1 RMS=8.74D-08 Max=1.33D-06 LinEq1: Iter= 9 NonCon= 1 RMS=3.76D-08 Max=7.54D-07 LinEq1: Iter= 10 NonCon= 1 RMS=1.62D-08 Max=3.07D-07 LinEq1: Iter= 11 NonCon= 1 RMS=9.62D-09 Max=1.54D-07 LinEq1: Iter= 12 NonCon= 1 RMS=4.26D-09 Max=1.49D-07 LinEq1: Iter= 13 NonCon= 0 RMS=2.13D-09 Max=3.35D-08 Linear equations converged to 8.910D-09 8.910D-08 after 13 iterations. Angle between quadratic step and gradient= 32.99 degrees. ILin= 1 X=0.000D+00 Y=-6.854440686983D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854442139488D+02 DE=-1.45D-04 ILin= 3 X=1.414D+00 Y=-6.854441890004D+02 DE=-1.20D-04 An expanding polynomial of degree 3 produced 0.9998 Iteration 2 EE= -685.444213948769 Delta-E= -0.000145250458 Grad=4.441D-05 QCNR: CnvC1=4.44D-10 CnvC2=4.44D-09 LinEq1: Iter= 0 NonCon= 1 RMS=9.26D-07 Max=1.95D-05 LinEq1: Iter= 1 NonCon= 1 RMS=5.22D-07 Max=1.11D-05 LinEq1: Iter= 2 NonCon= 1 RMS=3.61D-07 Max=9.98D-06 LinEq1: Iter= 3 NonCon= 1 RMS=2.26D-07 Max=5.55D-06 LinEq1: Iter= 4 NonCon= 1 RMS=8.07D-08 Max=1.26D-06 LinEq1: Iter= 5 NonCon= 1 RMS=6.23D-08 Max=1.70D-06 LinEq1: Iter= 6 NonCon= 1 RMS=2.23D-08 Max=6.34D-07 LinEq1: Iter= 7 NonCon= 1 RMS=7.36D-09 Max=1.21D-07 LinEq1: Iter= 8 NonCon= 1 RMS=4.69D-09 Max=1.01D-07 LinEq1: Iter= 9 NonCon= 1 RMS=2.27D-09 Max=3.84D-08 LinEq1: Iter= 10 NonCon= 1 RMS=7.37D-10 Max=1.89D-08 LinEq1: Iter= 11 NonCon= 1 RMS=6.21D-10 Max=1.83D-08 LinEq1: Iter= 12 NonCon= 0 RMS=1.53D-10 Max=1.91D-09 Linear equations converged to 4.441D-10 4.441D-09 after 12 iterations. Angle between quadratic step and gradient= 39.73 degrees. ILin= 1 X=0.000D+00 Y=-6.854442139488D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854442139510D+02 DE=-2.23D-09 Iteration 3 EE= -685.444213950995 Delta-E= -0.000000002226 Grad=5.106D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.444213951 a.u. after 3 cycles Convg = 0.5106D-06 30 Fock formations. S**2 = 0.0000 -V/T = 2.6769 Leave Link 508 at Fri May 23 18:02:49 2008, MaxMem= 62914560 cpu: 318.9 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 130 NBasis= 130 NAE= 49 NBE= 49 NFC= 0 NFV= 0 NROrb= 130 NOA= 49 NOB= 49 NVA= 81 NVB= 81 Leave Link 801 at Fri May 23 18:02:49 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 14. Will process 15 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2028 LenP2D= 9582. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Fri May 23 18:02:58 2008, MaxMem= 62914560 cpu: 7.9 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 14. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri May 23 18:02:59 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 14. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 62914474. G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri May 23 18:08:47 2008, MaxMem= 62914560 cpu: 346.4 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 62914474 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 44221214. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.64D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.157344D+03 2 0.156299D-01 0.813460D+02 3 0.193825D+01 0.303148D+00 0.191105D+03 Isotropic polarizability for W= 0.000000 143.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri May 23 18:10:29 2008, MaxMem= 62914560 cpu: 101.1 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.51181 -10.37983 -10.37980 -10.35246 -10.34458 Alpha occ. eigenvalues -- -10.34456 -3.75984 -3.75954 -3.75285 -2.40285 Alpha occ. eigenvalues -- -2.39970 -2.39965 -2.39801 -2.39667 -2.39630 Alpha occ. eigenvalues -- -2.39250 -2.39195 -2.38935 -1.10244 -0.94688 Alpha occ. eigenvalues -- -0.91194 -0.77896 -0.77224 -0.67550 -0.62845 Alpha occ. eigenvalues -- -0.60989 -0.57816 -0.56429 -0.54948 -0.52326 Alpha occ. eigenvalues -- -0.51476 -0.50915 -0.50538 -0.50529 -0.49421 Alpha occ. eigenvalues -- -0.49310 -0.48904 -0.48656 -0.47710 -0.47295 Alpha occ. eigenvalues -- -0.47225 -0.47109 -0.47076 -0.46964 -0.45511 Alpha occ. eigenvalues -- -0.42859 -0.41635 -0.40772 -0.37890 Alpha virt. eigenvalues -- -0.24041 -0.20793 -0.18189 -0.16213 -0.15691 Alpha virt. eigenvalues -- -0.13409 -0.12709 -0.09214 -0.08860 -0.08465 Alpha virt. eigenvalues -- -0.06594 -0.06475 -0.04177 -0.02555 -0.01883 Alpha virt. eigenvalues -- -0.01671 -0.01253 -0.01128 0.01709 0.01806 Alpha virt. eigenvalues -- 0.02060 0.03104 0.03336 0.06416 0.06622 Alpha virt. eigenvalues -- 0.08573 0.11405 0.11829 0.12622 0.13286 Alpha virt. eigenvalues -- 0.16290 0.18120 0.18865 0.22134 0.23892 Alpha virt. eigenvalues -- 0.24095 0.25151 0.25913 0.27475 0.28525 Alpha virt. eigenvalues -- 0.29624 0.30245 0.32001 0.32236 0.35862 Alpha virt. eigenvalues -- 0.37206 0.37280 0.39898 0.39922 0.44610 Alpha virt. eigenvalues -- 0.46804 0.48138 0.48246 0.51075 0.54050 Alpha virt. eigenvalues -- 0.54216 0.54599 0.55345 0.56222 0.59098 Alpha virt. eigenvalues -- 0.59728 0.64012 0.64525 0.64772 0.70027 Alpha virt. eigenvalues -- 0.71394 0.79490 0.93686 0.94878 0.96442 Alpha virt. eigenvalues -- 0.97484 1.02491 1.02551 1.07937 1.09071 Alpha virt. eigenvalues -- 1.23799 1.27257 1.38688 1.45404 1.54729 Alpha virt. eigenvalues -- 2.17034 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207737 0.477902 -0.069765 -0.024607 -0.168070 0.414499 2 C 0.477902 5.021748 0.518138 -0.050261 -0.024557 -0.045219 3 C -0.069765 0.518138 4.972444 0.518278 -0.069982 -0.031135 4 C -0.024607 -0.050261 0.518278 5.020864 0.478050 -0.045211 5 C -0.168070 -0.024557 -0.069982 0.478050 5.208620 0.415994 6 N 0.414499 -0.045219 -0.031135 -0.045211 0.415994 6.470552 7 H 0.004310 -0.025383 0.332144 -0.025330 0.004332 -0.000179 8 H 0.331381 -0.033996 0.005246 -0.000595 0.003741 -0.026879 9 H -0.021385 0.323814 -0.016404 0.004046 0.000615 0.003289 10 H 0.000619 0.004052 -0.016367 0.323801 -0.021468 0.003302 11 H 0.003754 -0.000596 0.005238 -0.033890 0.331246 -0.026679 12 Ag -0.008747 0.000912 -0.002720 0.000897 -0.008917 0.125504 13 Ag 0.002097 0.000056 -0.000054 -0.000100 -0.001029 -0.003172 14 Ag -0.001036 -0.000101 -0.000042 0.000063 0.002190 -0.003214 7 8 9 10 11 12 1 C 0.004310 0.331381 -0.021385 0.000619 0.003754 -0.008747 2 C -0.025383 -0.033996 0.323814 0.004052 -0.000596 0.000912 3 C 0.332144 0.005246 -0.016404 -0.016367 0.005238 -0.002720 4 C -0.025330 -0.000595 0.004046 0.323801 -0.033890 0.000897 5 C 0.004332 0.003741 0.000615 -0.021468 0.331246 -0.008917 6 N -0.000179 -0.026879 0.003289 0.003302 -0.026679 0.125504 7 H 0.445501 -0.000060 -0.001923 -0.001920 -0.000059 0.000222 8 H -0.000060 0.471559 0.000481 0.000002 -0.000125 0.004659 9 H -0.001923 0.000481 0.446864 -0.000080 0.000002 0.000947 10 H -0.001920 0.000002 -0.000080 0.446988 0.000490 0.000945 11 H -0.000059 -0.000125 0.000002 0.000490 0.471089 0.004631 12 Ag 0.000222 0.004659 0.000947 0.000945 0.004631 18.357572 13 Ag -0.000006 -0.002011 -0.000039 0.000039 0.000986 0.117511 14 Ag -0.000007 0.001015 0.000040 -0.000042 -0.001997 0.117764 13 14 1 C 0.002097 -0.001036 2 C 0.000056 -0.000101 3 C -0.000054 -0.000042 4 C -0.000100 0.000063 5 C -0.001029 0.002190 6 N -0.003172 -0.003214 7 H -0.000006 -0.000007 8 H -0.002011 0.001015 9 H -0.000039 0.000040 10 H 0.000039 -0.000042 11 H 0.000986 -0.001997 12 Ag 0.117511 0.117764 13 Ag 18.465094 0.190405 14 Ag 0.190405 18.464781 Mulliken atomic charges: 1 1 C -0.148692 2 C -0.166509 3 C -0.145019 4 C -0.166006 5 C -0.150767 6 N -0.251451 7 H 0.268357 8 H 0.245582 9 H 0.259734 10 H 0.259639 11 H 0.245911 12 Ag 0.288820 13 Ag 0.230221 14 Ag 0.230182 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.096890 2 C 0.093225 3 C 0.123337 4 C 0.093633 5 C 0.095144 6 N -0.251451 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.288820 13 Ag 0.230221 14 Ag 0.230182 Sum of Mulliken charges= 1.00000 APT atomic charges: 1 1 C 0.104496 2 C -0.111377 3 C 0.120812 4 C -0.111867 5 C 0.105171 6 N -0.413517 7 H 0.081661 8 H 0.075199 9 H 0.077235 10 H 0.077158 11 H 0.075530 12 Ag 0.432460 13 Ag 0.242859 14 Ag 0.244181 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.179695 2 C -0.034142 3 C 0.202472 4 C -0.034709 5 C 0.180701 6 N -0.413517 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.432460 13 Ag 0.242859 14 Ag 0.244181 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 5767.5049 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9644 Y= 0.3908 Z= -12.9179 Tot= 13.8445 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.9456 YY= -93.4272 ZZ= 5.5720 XY= 0.3922 XZ= -11.2082 YZ= -1.2470 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.6787 YY= -43.1603 ZZ= 55.8390 XY= 0.3922 XZ= -11.2082 YZ= -1.2470 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -207.6396 YYY= 1.0274 ZZZ= 219.9929 XYY= -97.4066 XXY= 1.1475 XXZ= 158.9001 XZZ= -0.0901 YZZ= 7.0353 YYZ= 232.9901 XYZ= -1.1255 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1062.4453 YYYY= -102.6161 ZZZZ= -4880.8588 XXXY= 2.6425 XXXZ= 453.8287 YYYX= 1.0137 YYYZ= -3.7017 ZZZX= 162.9951 ZZZY= -36.4237 XXYY= -242.4178 XXZZ= -1022.6047 YYZZ= -1349.2749 XXYZ= -3.5856 YYXZ= 208.5227 ZZXY= 6.5760 N-N= 6.704762257786D+02 E-N=-2.842359008467D+03 KE= 4.087534244808D+02 Exact polarizability: 157.344 0.016 81.346 1.938 0.303 191.105 Approx polarizability: 285.256 0.019 120.252 -1.405 0.401 257.038 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri May 23 18:10:31 2008, MaxMem= 62914560 cpu: 1.1 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 1.95312859D+00 1.53736743D-01-5.08230107D+00 Polarizability= 1.57344095D+02 1.56299464D-02 8.13460288D+01 1.93825090D+00 3.03147603D-01 1.91104693D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099134 -0.000053612 -0.000045281 2 6 0.000000968 -0.000182714 0.000008619 3 6 -0.000019132 -0.000102276 0.000004355 4 6 0.000023711 -0.000182781 -0.000039918 5 6 0.000022613 -0.000053560 0.000052836 6 7 -0.000108915 -0.000316466 -0.000017532 7 1 0.000020045 0.000292361 0.000000317 8 1 -0.000003747 0.000262466 0.000002315 9 1 0.000012471 0.000321574 0.000008797 10 1 0.000003304 0.000321555 -0.000000372 11 1 -0.000001549 0.000262424 -0.000013074 12 47 -0.000049720 0.000311792 0.000030974 13 47 -0.000013942 0.000504495 0.000040773 14 47 0.000014758 0.000504467 -0.000032808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504495 RMS 0.000172984 Leave Link 716 at Fri May 23 18:10:31 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Leave Link 106 at Fri May 23 18:10:32 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 670.4762269427 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 18:10:34 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 2028 LenP2D= 9582. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 898 NPtTot= 145782 NUsed= 149852 NTot= 149868 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 18:10:40 2008, MaxMem= 62914560 cpu: 5.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 669.6378551451 hartrees. Leave Link 303 at Fri May 23 18:10:41 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 23 18:10:42 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 149852 LGW= 149851. Keep R1 integrals in memory in canonical form, NReq= 44955094. 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. Iteration 1 EE= -685.453673384324 Grad=1.193D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.854536733843D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-6.854538848993D+02 DE=-2.12D-04 ILin= 3 X=4.243D-01 Y=-6.854539356767D+02 DE=-2.62D-04 ILin= 4 X=6.000D-01 Y=-6.854539706645D+02 DE=-2.97D-04 ILin= 5 X=8.485D-01 Y=-6.854539465299D+02 DE=-2.73D-04 An expanding polynomial of degree 5 produced 0.6547 Iteration 2 EE= -685.453972753334 Delta-E= -0.000299369010 Grad=6.987D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=1.44D-04 Max=3.56D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.54D-04 Max=5.76D-03 LinEq1: Iter= 2 NonCon= 1 RMS=8.65D-05 Max=3.30D-03 LinEq1: Iter= 3 NonCon= 1 RMS=3.12D-05 Max=6.77D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.40D-05 Max=2.17D-04 LinEq1: Iter= 5 NonCon= 1 RMS=7.28D-06 Max=1.52D-04 LinEq1: Iter= 6 NonCon= 1 RMS=4.18D-06 Max=1.01D-04 LinEq1: Iter= 7 NonCon= 1 RMS=2.14D-06 Max=4.41D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.38D-06 Max=2.61D-05 LinEq1: Iter= 9 NonCon= 1 RMS=6.97D-07 Max=1.21D-05 LinEq1: Iter= 10 NonCon= 1 RMS=2.18D-07 Max=3.25D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.09D-07 Max=2.62D-06 LinEq1: Iter= 12 NonCon= 1 RMS=1.42D-08 Max=3.06D-07 LinEq1: Iter= 13 NonCon= 1 RMS=9.97D-09 Max=2.87D-07 LinEq1: Iter= 14 NonCon= 1 RMS=3.75D-09 Max=1.11D-07 LinEq1: Iter= 15 NonCon= 0 RMS=1.26D-09 Max=3.57D-08 Linear equations converged to 8.910D-09 8.910D-08 after 15 iterations. Angle between quadratic step and gradient= 46.23 degrees. ILin= 1 X=0.000D+00 Y=-6.854539727533D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854540134818D+02 DE=-4.07D-05 ILin= 3 X=1.414D+00 Y=-6.854540065276D+02 DE=-3.38D-05 An expanding polynomial of degree 3 produced 1.0007 Iteration 3 EE= -685.454013481784 Delta-E= -0.000040728451 Grad=1.459D-05 QCNR: CnvC1=1.46D-10 CnvC2=1.46D-09 LinEq1: Iter= 0 NonCon= 1 RMS=3.64D-07 Max=1.43D-05 LinEq1: Iter= 1 NonCon= 1 RMS=2.69D-07 Max=7.08D-06 LinEq1: Iter= 2 NonCon= 1 RMS=1.55D-07 Max=4.67D-06 LinEq1: Iter= 3 NonCon= 1 RMS=7.26D-08 Max=1.89D-06 LinEq1: Iter= 4 NonCon= 1 RMS=3.93D-08 Max=7.78D-07 LinEq1: Iter= 5 NonCon= 1 RMS=1.27D-08 Max=2.64D-07 LinEq1: Iter= 6 NonCon= 1 RMS=8.06D-09 Max=1.72D-07 LinEq1: Iter= 7 NonCon= 1 RMS=3.66D-09 Max=7.95D-08 LinEq1: Iter= 8 NonCon= 1 RMS=2.76D-09 Max=7.93D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.08D-09 Max=2.52D-08 LinEq1: Iter= 10 NonCon= 1 RMS=6.93D-10 Max=1.66D-08 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-10 Max=1.61D-09 LinEq1: Iter= 12 NonCon= 0 RMS=3.09D-11 Max=7.12D-10 Linear equations converged to 1.459D-10 1.459D-09 after 12 iterations. Angle between quadratic step and gradient= 47.84 degrees. ILin= 1 X=0.000D+00 Y=-6.854540134818D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854540134821D+02 DE=-2.90D-10 Iteration 4 EE= -685.454013482074 Delta-E= -0.000000000290 Grad=1.652D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.454013482 a.u. after 4 cycles Convg = 0.1652D-06 37 Fock formations. S**2 = 0.0000 -V/T = 2.6769 Leave Link 508 at Fri May 23 18:17:10 2008, MaxMem= 62914560 cpu: 385.5 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 130 NBasis= 130 NAE= 49 NBE= 49 NFC= 0 NFV= 0 NROrb= 130 NOA= 49 NOB= 49 NVA= 81 NVB= 81 Leave Link 801 at Fri May 23 18:17:10 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 14. Will process 15 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2028 LenP2D= 9582. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Fri May 23 18:17:19 2008, MaxMem= 62914560 cpu: 7.9 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 14. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri May 23 18:17:20 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 14. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 62914474. G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri May 23 18:23:08 2008, MaxMem= 62914560 cpu: 346.2 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 62914474 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 44221214. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.79D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.156326D+03 2 -0.109074D-02 0.810633D+02 3 0.193580D+01 -0.170455D-03 0.189392D+03 Isotropic polarizability for W= 0.000000 142.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri May 23 18:24:59 2008, MaxMem= 62914560 cpu: 110.6 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.50899 -10.37877 -10.37867 -10.35402 -10.34538 Alpha occ. eigenvalues -- -10.34524 -3.74381 -3.74352 -3.74062 -2.38693 Alpha occ. eigenvalues -- -2.38389 -2.38376 -2.38208 -2.38068 -2.38031 Alpha occ. eigenvalues -- -2.38006 -2.37944 -2.37718 -1.10081 -0.94749 Alpha occ. eigenvalues -- -0.91144 -0.77853 -0.77260 -0.67518 -0.62823 Alpha occ. eigenvalues -- -0.61053 -0.57784 -0.56280 -0.54774 -0.51113 Alpha occ. eigenvalues -- -0.50900 -0.49984 -0.49180 -0.49029 -0.47953 Alpha occ. eigenvalues -- -0.47790 -0.47643 -0.47457 -0.46127 -0.45922 Alpha occ. eigenvalues -- -0.45819 -0.45802 -0.45611 -0.45493 -0.44063 Alpha occ. eigenvalues -- -0.42726 -0.40855 -0.40754 -0.36368 Alpha virt. eigenvalues -- -0.22405 -0.19217 -0.18081 -0.15698 -0.14745 Alpha virt. eigenvalues -- -0.11775 -0.11342 -0.08352 -0.07267 -0.07053 Alpha virt. eigenvalues -- -0.05151 -0.05101 -0.02696 -0.01851 -0.00391 Alpha virt. eigenvalues -- -0.00097 0.00168 0.00342 0.02077 0.03055 Alpha virt. eigenvalues -- 0.03176 0.03449 0.03557 0.06390 0.07455 Alpha virt. eigenvalues -- 0.09490 0.12039 0.12855 0.13082 0.13315 Alpha virt. eigenvalues -- 0.16721 0.18022 0.18837 0.22188 0.24151 Alpha virt. eigenvalues -- 0.24292 0.25390 0.26216 0.27269 0.28524 Alpha virt. eigenvalues -- 0.30262 0.30364 0.31937 0.32534 0.36778 Alpha virt. eigenvalues -- 0.37374 0.38742 0.41158 0.41290 0.44643 Alpha virt. eigenvalues -- 0.48175 0.48493 0.48852 0.51237 0.54675 Alpha virt. eigenvalues -- 0.54703 0.55161 0.56685 0.57662 0.59731 Alpha virt. eigenvalues -- 0.60947 0.65313 0.65590 0.66032 0.71097 Alpha virt. eigenvalues -- 0.72003 0.80619 0.93369 0.95580 0.96582 Alpha virt. eigenvalues -- 0.97322 1.02433 1.02867 1.08086 1.08912 Alpha virt. eigenvalues -- 1.24657 1.27246 1.38835 1.47043 1.54947 Alpha virt. eigenvalues -- 2.18047 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.206410 0.475651 -0.070176 -0.023919 -0.170221 0.418032 2 C 0.475651 5.029775 0.518865 -0.051527 -0.023880 -0.045585 3 C -0.070176 0.518865 4.978486 0.519058 -0.070306 -0.031419 4 C -0.023919 -0.051527 0.519058 5.028029 0.475822 -0.045510 5 C -0.170221 -0.023880 -0.070306 0.475822 5.206940 0.419430 6 N 0.418032 -0.045585 -0.031419 -0.045510 0.419430 6.465117 7 H 0.004309 -0.025445 0.330693 -0.025289 0.004339 -0.000186 8 H 0.332336 -0.035456 0.005202 -0.000655 0.004041 -0.026288 9 H -0.020565 0.322903 -0.016975 0.004073 0.000610 0.003311 10 H 0.000617 0.004075 -0.016992 0.323053 -0.020612 0.003319 11 H 0.004047 -0.000652 0.005198 -0.035243 0.332307 -0.026105 12 Ag -0.008041 0.000869 -0.002723 0.000861 -0.008216 0.117596 13 Ag 0.001984 0.000076 -0.000056 -0.000092 -0.001098 -0.002886 14 Ag -0.001111 -0.000095 -0.000044 0.000082 0.002084 -0.002946 7 8 9 10 11 12 1 C 0.004309 0.332336 -0.020565 0.000617 0.004047 -0.008041 2 C -0.025445 -0.035456 0.322903 0.004075 -0.000652 0.000869 3 C 0.330693 0.005202 -0.016975 -0.016992 0.005198 -0.002723 4 C -0.025289 -0.000655 0.004073 0.323053 -0.035243 0.000861 5 C 0.004339 0.004041 0.000610 -0.020612 0.332307 -0.008216 6 N -0.000186 -0.026288 0.003311 0.003319 -0.026105 0.117596 7 H 0.455799 -0.000061 -0.001853 -0.001854 -0.000061 0.000250 8 H -0.000061 0.467694 0.000567 0.000002 -0.000118 0.004578 9 H -0.001853 0.000567 0.452129 -0.000082 0.000002 0.001001 10 H -0.001854 0.000002 -0.000082 0.451363 0.000562 0.000993 11 H -0.000061 -0.000118 0.000002 0.000562 0.466423 0.004501 12 Ag 0.000250 0.004578 0.001001 0.000993 0.004501 18.365306 13 Ag -0.000005 -0.001928 -0.000049 0.000039 0.000924 0.123924 14 Ag -0.000006 0.000956 0.000040 -0.000051 -0.001908 0.123901 13 14 1 C 0.001984 -0.001111 2 C 0.000076 -0.000095 3 C -0.000056 -0.000044 4 C -0.000092 0.000082 5 C -0.001098 0.002084 6 N -0.002886 -0.002946 7 H -0.000005 -0.000006 8 H -0.001928 0.000956 9 H -0.000049 0.000040 10 H 0.000039 -0.000051 11 H 0.000924 -0.001908 12 Ag 0.123924 0.123901 13 Ag 18.450162 0.185346 14 Ag 0.185346 18.448084 Mulliken atomic charges: 1 1 C -0.149356 2 C -0.169575 3 C -0.148810 4 C -0.168743 5 C -0.151239 6 N -0.245881 7 H 0.259370 8 H 0.249131 9 H 0.254886 10 H 0.255567 11 H 0.250123 12 Ag 0.275200 13 Ag 0.243659 14 Ag 0.245668 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.099775 2 C 0.085312 3 C 0.110560 4 C 0.086824 5 C 0.098884 6 N -0.245881 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.275200 13 Ag 0.243659 14 Ag 0.245668 Sum of Mulliken charges= 1.00000 APT atomic charges: 1 1 C 0.108102 2 C -0.112901 3 C 0.114659 4 C -0.113115 5 C 0.109008 6 N -0.411170 7 H 0.072205 8 H 0.077823 9 H 0.072203 10 H 0.072898 11 H 0.078729 12 Ag 0.415417 13 Ag 0.256154 14 Ag 0.259989 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.185924 2 C -0.040699 3 C 0.186864 4 C -0.040218 5 C 0.187738 6 N -0.411170 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.415417 13 Ag 0.256154 14 Ag 0.259989 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 5764.3699 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9550 Y= 0.0000 Z= -13.8322 Tot= 14.6929 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.8786 YY= -93.3903 ZZ= 9.6848 XY= -0.0004 XZ= -12.1752 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.0172 YY= -44.5290 ZZ= 58.5462 XY= -0.0004 XZ= -12.1752 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -207.5163 YYY= -0.0010 ZZZ= 183.7248 XYY= -97.3770 XXY= -0.0010 XXZ= 155.6236 XZZ= 3.6856 YZZ= 0.0003 YYZ= 232.0439 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1061.7914 YYYY= -102.4310 ZZZZ= -4648.8928 XXXY= 0.0011 XXXZ= 445.9232 YYYX= 0.0037 YYYZ= 0.0060 ZZZX= 127.7713 ZZZY= 0.0021 XXYY= -242.2113 XXZZ= -1008.3551 YYZZ= -1344.2774 XXYZ= 0.0029 YYXZ= 207.5460 ZZXY= -0.0049 N-N= 6.696378551451D+02 E-N=-2.841549299335D+03 KE= 4.087636839730D+02 Exact polarizability: 156.326 -0.001 81.063 1.936 0.000 189.392 Approx polarizability: 283.076 -0.002 119.830 -1.361 0.000 254.774 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri May 23 18:25:01 2008, MaxMem= 62914560 cpu: 1.1 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 1.94944605D+00 6.34398632D-06-5.44200126D+00 Polarizability= 1.56326442D+02-1.09073558D-03 8.10632827D+01 1.93580170D+00-1.70454523D-04 1.89392357D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000640212 0.000000009 -0.000454447 2 6 0.000214814 -0.000000004 0.000437046 3 6 -0.000033872 0.000000016 -0.000524184 4 6 -0.000136342 -0.000000003 0.000469926 5 6 -0.000536329 0.000000026 -0.000344089 6 7 -0.000033855 -0.000000027 0.001658791 7 1 0.000035310 -0.000000002 0.000065274 8 1 0.000082685 -0.000000021 -0.000159738 9 1 -0.000087025 -0.000000002 -0.000085607 10 1 0.000090350 -0.000000004 -0.000114891 11 1 -0.000101163 -0.000000016 -0.000147644 12 47 -0.000178521 0.000000023 -0.002221209 13 47 -0.000248909 0.000000012 -0.000165264 14 47 0.000292644 -0.000000008 -0.000303689 ------------------------------------------------------------------- Cartesian Forces: Max 0.002221209 RMS 0.000484684 Leave Link 716 at Fri May 23 18:25:02 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Leave Link 106 at Fri May 23 18:25:03 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 130 basis functions, 320 primitive gaussians, 136 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 670.4762269427 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= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 23 18:25:05 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/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= 2080 NPrTT= 13761 LenC2= 2028 LenP2D= 9582. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 898 NPtTot= 145782 NUsed= 149852 NTot= 149868 NSgBfM= 136 136 136 136. Leave Link 302 at Fri May 23 18:25:11 2008, MaxMem= 62914560 cpu: 5.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 671.3145987403 hartrees. Leave Link 303 at Fri May 23 18:25:11 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 23 18:25:13 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l508.exe) Direct SCF. Tight linear equation convergence will be used. RB+HF-LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Two-electron integral symmetry not used. ReadGW: IGet=1 IStart= 1 Next= 149852 LGW= 149851. Keep R1 integrals in memory in canonical form, NReq= 44955094. 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. Iteration 1 EE= -685.434463989540 Grad=1.193D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-6.854344639895D+02 DE= 0.00D+00 ILin= 2 X=3.000D-01 Y=-6.854346772306D+02 DE=-2.13D-04 ILin= 3 X=4.243D-01 Y=-6.854347284100D+02 DE=-2.64D-04 ILin= 4 X=6.000D-01 Y=-6.854347636152D+02 DE=-3.00D-04 ILin= 5 X=8.485D-01 Y=-6.854347390167D+02 DE=-2.75D-04 An expanding polynomial of degree 5 produced 0.6541 Iteration 2 EE= -685.434765682630 Delta-E= -0.000301693090 Grad=6.954D-03 QCNR: CnvC1=8.91D-09 CnvC2=8.91D-08 LinEq1: Iter= 0 NonCon= 1 RMS=1.45D-04 Max=3.54D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.54D-04 Max=4.74D-03 LinEq1: Iter= 2 NonCon= 1 RMS=8.94D-05 Max=3.49D-03 LinEq1: Iter= 3 NonCon= 1 RMS=3.30D-05 Max=7.66D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.48D-05 Max=1.87D-04 LinEq1: Iter= 5 NonCon= 1 RMS=7.65D-06 Max=1.25D-04 LinEq1: Iter= 6 NonCon= 1 RMS=4.35D-06 Max=7.79D-05 LinEq1: Iter= 7 NonCon= 1 RMS=2.26D-06 Max=3.73D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.42D-06 Max=2.69D-05 LinEq1: Iter= 9 NonCon= 1 RMS=7.38D-07 Max=1.25D-05 LinEq1: Iter= 10 NonCon= 1 RMS=2.14D-07 Max=2.81D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.12D-07 Max=2.49D-06 LinEq1: Iter= 12 NonCon= 1 RMS=1.64D-08 Max=3.55D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.25D-08 Max=3.65D-07 LinEq1: Iter= 14 NonCon= 0 RMS=3.71D-09 Max=8.15D-08 Linear equations converged to 8.910D-09 8.910D-08 after 14 iterations. Angle between quadratic step and gradient= 46.64 degrees. ILin= 1 X=0.000D+00 Y=-6.854347656826D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854348064863D+02 DE=-4.08D-05 ILin= 3 X=1.414D+00 Y=-6.854347994429D+02 DE=-3.38D-05 An expanding polynomial of degree 3 produced 0.9991 Iteration 3 EE= -685.434806486316 Delta-E= -0.000040803686 Grad=1.524D-05 QCNR: CnvC1=1.52D-10 CnvC2=1.52D-09 LinEq1: Iter= 0 NonCon= 1 RMS=3.94D-07 Max=1.65D-05 LinEq1: Iter= 1 NonCon= 1 RMS=2.88D-07 Max=6.65D-06 LinEq1: Iter= 2 NonCon= 1 RMS=1.75D-07 Max=5.40D-06 LinEq1: Iter= 3 NonCon= 1 RMS=7.88D-08 Max=2.02D-06 LinEq1: Iter= 4 NonCon= 1 RMS=4.23D-08 Max=8.17D-07 LinEq1: Iter= 5 NonCon= 1 RMS=1.20D-08 Max=2.75D-07 LinEq1: Iter= 6 NonCon= 1 RMS=8.47D-09 Max=1.76D-07 LinEq1: Iter= 7 NonCon= 1 RMS=3.70D-09 Max=7.07D-08 LinEq1: Iter= 8 NonCon= 1 RMS=2.71D-09 Max=5.96D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.15D-09 Max=3.16D-08 LinEq1: Iter= 10 NonCon= 1 RMS=6.42D-10 Max=1.53D-08 LinEq1: Iter= 11 NonCon= 1 RMS=1.60D-10 Max=3.61D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.10D-11 Max=1.14D-09 Linear equations converged to 1.524D-10 1.524D-09 after 12 iterations. Angle between quadratic step and gradient= 48.84 degrees. ILin= 1 X=0.000D+00 Y=-6.854348064863D+02 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-6.854348064866D+02 DE=-3.15D-10 Iteration 4 EE= -685.434806486631 Delta-E= -0.000000000315 Grad=1.757D-07 Rotation gradient small -- convergence achieved. SCF Done: E(RB+HF-LYP) = -685.434806487 a.u. after 4 cycles Convg = 0.1757D-06 36 Fock formations. S**2 = 0.0000 -V/T = 2.6769 Leave Link 508 at Fri May 23 18:31:30 2008, MaxMem= 62914560 cpu: 375.6 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 130 NBasis= 130 NAE= 49 NBE= 49 NFC= 0 NFV= 0 NROrb= 130 NOA= 49 NOB= 49 NVA= 81 NVB= 81 Leave Link 801 at Fri May 23 18:31:31 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 14. Will process 15 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 13761 LenC2= 2028 LenP2D= 9582. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Fri May 23 18:31:39 2008, MaxMem= 62914560 cpu: 7.9 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 14. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri May 23 18:31:40 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 14. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 62914474. G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri May 23 18:37:28 2008, MaxMem= 62914560 cpu: 346.4 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 62914474 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 44221214. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 4.35D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.158393D+03 2 -0.111338D-02 0.816701D+02 3 0.196668D+01 -0.172193D-03 0.193453D+03 Isotropic polarizability for W= 0.000000 144.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri May 23 18:39:17 2008, MaxMem= 62914560 cpu: 107.7 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.51476 -10.38104 -10.38090 -10.35097 -10.34396 Alpha occ. eigenvalues -- -10.34381 -3.77589 -3.77558 -3.76507 -2.41884 Alpha occ. eigenvalues -- -2.41573 -2.41560 -2.41396 -2.41271 -2.41232 Alpha occ. eigenvalues -- -2.40481 -2.40427 -2.40150 -1.10415 -0.94634 Alpha occ. eigenvalues -- -0.91253 -0.77944 -0.77196 -0.67597 -0.62874 Alpha occ. eigenvalues -- -0.60930 -0.57857 -0.56699 -0.55153 -0.53637 Alpha occ. eigenvalues -- -0.52908 -0.52067 -0.52039 -0.50938 -0.50847 Alpha occ. eigenvalues -- -0.50787 -0.50392 -0.49557 -0.49296 -0.48867 Alpha occ. eigenvalues -- -0.48663 -0.48489 -0.48472 -0.48147 -0.46940 Alpha occ. eigenvalues -- -0.42922 -0.42372 -0.40795 -0.39403 Alpha virt. eigenvalues -- -0.25683 -0.22388 -0.18541 -0.17468 -0.15686 Alpha virt. eigenvalues -- -0.15069 -0.14142 -0.10584 -0.10220 -0.09739 Alpha virt. eigenvalues -- -0.08080 -0.08049 -0.05660 -0.03977 -0.03597 Alpha virt. eigenvalues -- -0.03390 -0.02522 -0.01539 0.00001 0.00573 Alpha virt. eigenvalues -- 0.01884 0.02440 0.03561 0.06130 0.06469 Alpha virt. eigenvalues -- 0.07362 0.10620 0.10966 0.12332 0.13275 Alpha virt. eigenvalues -- 0.16108 0.18254 0.18870 0.22069 0.23392 Alpha virt. eigenvalues -- 0.24034 0.24992 0.25513 0.27722 0.28529 Alpha virt. eigenvalues -- 0.28982 0.30129 0.31815 0.31971 0.34964 Alpha virt. eigenvalues -- 0.35809 0.37172 0.38555 0.38720 0.44526 Alpha virt. eigenvalues -- 0.45348 0.47610 0.47744 0.50842 0.53383 Alpha virt. eigenvalues -- 0.53413 0.53853 0.54582 0.54785 0.58477 Alpha virt. eigenvalues -- 0.58667 0.62440 0.63055 0.64268 0.68980 Alpha virt. eigenvalues -- 0.70793 0.78365 0.93992 0.94085 0.96291 Alpha virt. eigenvalues -- 0.97668 1.02155 1.02623 1.07829 1.09242 Alpha virt. eigenvalues -- 1.22932 1.27268 1.38570 1.43770 1.54512 Alpha virt. eigenvalues -- 2.16024 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.209498 0.479808 -0.069303 -0.025313 -0.165914 0.410883 2 C 0.479808 5.013966 0.517334 -0.048893 -0.025251 -0.044777 3 C -0.069303 0.517334 4.966682 0.517420 -0.069608 -0.030862 4 C -0.025313 -0.048893 0.517420 5.013878 0.479950 -0.044837 5 C -0.165914 -0.025251 -0.069608 0.479950 5.210742 0.412468 6 N 0.410883 -0.044777 -0.030862 -0.044837 0.412468 6.475852 7 H 0.004308 -0.025298 0.333373 -0.025343 0.004324 -0.000172 8 H 0.330380 -0.032548 0.005291 -0.000535 0.003434 -0.027500 9 H -0.022171 0.324644 -0.015846 0.004024 0.000621 0.003264 10 H 0.000622 0.004034 -0.015756 0.324489 -0.022296 0.003284 11 H 0.003452 -0.000540 0.005280 -0.032540 0.330126 -0.027284 12 Ag -0.009539 0.000919 -0.002729 0.000899 -0.009700 0.133296 13 Ag 0.002215 0.000042 -0.000050 -0.000106 -0.000959 -0.003447 14 Ag -0.000961 -0.000105 -0.000039 0.000053 0.002300 -0.003467 7 8 9 10 11 12 1 C 0.004308 0.330380 -0.022171 0.000622 0.003452 -0.009539 2 C -0.025298 -0.032548 0.324644 0.004034 -0.000540 0.000919 3 C 0.333373 0.005291 -0.015846 -0.015756 0.005280 -0.002729 4 C -0.025343 -0.000535 0.004024 0.324489 -0.032540 0.000899 5 C 0.004324 0.003434 0.000621 -0.022296 0.330126 -0.009700 6 N -0.000172 -0.027500 0.003264 0.003284 -0.027284 0.133296 7 H 0.435463 -0.000058 -0.001990 -0.001985 -0.000058 0.000197 8 H -0.000058 0.475464 0.000394 0.000002 -0.000133 0.004786 9 H -0.001990 0.000394 0.441678 -0.000079 0.000002 0.000900 10 H -0.001985 0.000002 -0.000079 0.442673 0.000417 0.000905 11 H -0.000058 -0.000133 0.000002 0.000417 0.475807 0.004805 12 Ag 0.000197 0.004786 0.000900 0.000905 0.004805 18.351940 13 Ag -0.000006 -0.002098 -0.000030 0.000039 0.001051 0.111001 14 Ag -0.000008 0.001075 0.000039 -0.000033 -0.002091 0.111501 13 14 1 C 0.002215 -0.000961 2 C 0.000042 -0.000105 3 C -0.000050 -0.000039 4 C -0.000106 0.000053 5 C -0.000959 0.002300 6 N -0.003447 -0.003467 7 H -0.000006 -0.000008 8 H -0.002098 0.001075 9 H -0.000030 0.000039 10 H 0.000039 -0.000033 11 H 0.001051 -0.002091 12 Ag 0.111001 0.111501 13 Ag 18.479752 0.195269 14 Ag 0.195269 18.481288 Mulliken atomic charges: 1 1 C -0.147964 2 C -0.163333 3 C -0.141186 4 C -0.163146 5 C -0.150237 6 N -0.256701 7 H 0.277254 8 H 0.242045 9 H 0.264550 10 H 0.263685 11 H 0.241707 12 Ag 0.300819 13 Ag 0.217328 14 Ag 0.215179 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.094081 2 C 0.101217 3 C 0.136067 4 C 0.100539 5 C 0.091470 6 N -0.256701 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.300819 13 Ag 0.217328 14 Ag 0.215179 Sum of Mulliken charges= 1.00000 APT atomic charges: 1 1 C 0.099877 2 C -0.109580 3 C 0.126861 4 C -0.110329 5 C 0.100304 6 N -0.412925 7 H 0.091115 8 H 0.072771 9 H 0.082156 10 H 0.081309 11 H 0.072522 12 Ag 0.447430 13 Ag 0.229890 14 Ag 0.228599 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.172648 2 C -0.027424 3 C 0.217976 4 C -0.029020 5 C 0.172826 6 N -0.412925 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.447430 13 Ag 0.229890 14 Ag 0.228599 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 5770.6918 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9737 Y= 0.0000 Z= -11.9954 Tot= 12.9857 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.0145 YY= -93.4588 ZZ= 1.3860 XY= -0.0004 XZ= -10.2307 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.3188 YY= -41.7630 ZZ= 53.0818 XY= -0.0004 XZ= -10.2307 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -207.7677 YYY= -0.0010 ZZZ= 256.9264 XYY= -97.4317 XXY= -0.0010 XXZ= 162.2211 XZZ= -3.9509 YZZ= 0.0002 YYZ= 233.9129 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1063.1151 YYYY= -102.7429 ZZZZ= -5118.7754 XXXY= 0.0011 XXXZ= 461.8482 YYYX= 0.0037 YYYZ= 0.0060 ZZZX= 198.9470 ZZZY= 0.0026 XXYY= -242.6038 XXZZ= -1037.2275 YYZZ= -1354.1746 XXYZ= 0.0029 YYXZ= 209.4818 ZZXY= -0.0048 N-N= 6.713145987403D+02 E-N=-2.843165877449D+03 KE= 4.087428507272D+02 Exact polarizability: 158.393 -0.001 81.670 1.967 0.000 193.453 Approx polarizability: 287.555 -0.002 120.742 -1.431 0.000 260.048 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri May 23 18:39:19 2008, MaxMem= 62914560 cpu: 1.1 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 1.95681148D+00 5.68234567D-06-4.71935705D+00 Polarizability= 1.58392711D+02-1.11338140D-03 8.16700999D+01 1.96667836D+00-1.72192631D-04 1.93453207D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000478803 0.000000021 0.000358322 2 6 -0.000218742 0.000000004 -0.000427051 3 6 -0.000002365 0.000000012 0.000557438 4 6 0.000187757 -0.000000006 -0.000557327 5 6 0.000619230 0.000000007 0.000440818 6 7 -0.000183344 -0.000000022 -0.001686652 7 1 0.000006595 -0.000000001 -0.000021212 8 1 -0.000092718 -0.000000018 0.000155486 9 1 0.000098503 -0.000000003 0.000114600 10 1 -0.000072569 0.000000000 0.000121810 11 1 0.000100811 -0.000000017 0.000111097 12 47 0.000077620 0.000000018 0.002308163 13 47 0.000206116 0.000000005 0.000215143 14 47 -0.000248090 0.000000000 0.000199092 ------------------------------------------------------------------- Cartesian Forces: Max 0.002308163 RMS 0.000495767 Leave Link 716 at Fri May 23 18:39:19 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Max difference between analytic and numerical Dipole moment IMax= 3 EMax= 6.35D-04 Max difference between off-diagonal Polarizability IMax= 1 JMax= 3 EMax= 3.84D-03 Max difference between analytic and numerical Polarizability IMax= 3 EMax= 1.42D-01 Max difference between off-diagonal HyperPolarizability IMax= 1 JMax= 3 KMax= 3 EMax= 4.22D-01 Final packed hyperpolarizability: K= 1 block: 1 1 -0.817141D+02 K= 2 block: 1 2 1 0.132556D-02 2 -0.884372D+01 0.810112D-03 K= 3 block: 1 2 3 1 -0.546538D+03 2 0.601676D-02 -0.160525D+03 3 -0.802894D+01 0.493876D-03 -0.107445D+04 Max difference between off-diagonal Polar Derivs IMax= 1 JMax= 3 KMax= 1 EMax= 7.36D-03 Leave Link 106 at Fri May 23 18:39:20 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 1.95311516D+00 6.02160233D-06-5.08258695D+00 Polarizability= 1.57360525D+02-1.43440408D-02 8.14923369D+01 1.93860558D+00 1.01139597D-02 1.91113028D+02 HyperPolar =-8.17140730D+01 1.32556465D-03-8.84372276D+00 8.10111767D-04-5.46537980D+02 6.01676225D-03 -1.60524957D+02-8.02894424D+00 4.93876184D-04 -1.07445441D+03 Full mass-weighted force constant matrix: Low frequencies --- -12.3406 -10.2790 -3.5086 -2.6079 -0.0005 -0.0001 Low frequencies --- 0.0004 20.3783 27.0890 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 33.5290430 47.9297626 11.1308425 Diagonal vibrational hyperpolarizability: 57.8141283 -0.0145712 48.3827323 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -11.8317 20.3698 26.9372 Red. masses -- 4.4128 13.5940 16.5575 Frc consts -- 0.0004 0.0033 0.0071 IR Inten -- 0.0012 0.4466 1.0274 Raman Activ -- 3.3398 0.3773 0.3825 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.24 0.00 0.08 0.00 0.12 0.00 0.03 0.00 2 6 0.00 0.24 0.00 0.24 0.00 0.12 0.00 0.27 0.00 3 6 0.00 -0.01 0.00 0.32 0.00 -0.02 0.00 0.39 0.00 4 6 0.00 -0.25 0.00 0.23 0.00 -0.16 0.00 0.24 0.00 5 6 0.00 -0.24 0.00 0.07 0.00 -0.14 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 7 1 0.00 -0.01 0.00 0.44 0.00 -0.03 0.00 0.58 0.00 8 1 0.00 0.43 0.00 0.02 0.00 0.23 0.00 -0.06 0.00 9 1 0.00 0.44 0.00 0.31 0.00 0.23 0.00 0.38 0.00 10 1 0.00 -0.45 0.00 0.28 0.00 -0.27 0.00 0.31 0.00 11 1 0.00 -0.43 0.00 0.00 0.00 -0.25 0.00 -0.12 0.00 12 47 0.00 0.01 0.00 -0.21 0.00 0.01 0.00 -0.31 0.00 13 47 0.00 -0.06 0.00 0.04 0.00 -0.14 0.00 0.10 0.00 14 47 0.00 0.06 0.00 0.05 0.00 0.14 0.00 0.11 0.00 4 5 6 A A A Frequencies -- 98.7133 99.5504 100.3437 Red. masses -- 20.1204 24.2337 5.5629 Frc consts -- 0.1155 0.1415 0.0330 IR Inten -- 0.4884 0.9857 1.4030 Raman Activ -- 4.2883 3.8485 7.3764 Depolar (P) -- 0.3936 0.5953 0.7500 Depolar (U) -- 0.5649 0.7463 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.20 0.12 0.00 -0.30 0.00 0.25 0.00 2 6 0.01 0.00 0.20 -0.03 0.00 -0.30 0.00 -0.06 0.00 3 6 -0.02 0.00 0.27 -0.09 0.00 -0.18 0.00 -0.26 0.00 4 6 0.01 0.00 0.32 -0.01 0.00 -0.05 0.00 -0.07 0.00 5 6 0.08 0.00 0.31 0.14 0.00 -0.07 0.00 0.25 0.00 6 7 0.12 0.00 0.24 0.20 0.00 -0.18 0.00 0.37 0.00 7 1 -0.07 0.00 0.27 -0.20 0.00 -0.17 0.00 -0.54 0.00 8 1 0.11 0.00 0.16 0.18 0.00 -0.40 0.00 0.40 0.00 9 1 -0.02 0.00 0.15 -0.08 0.00 -0.40 0.00 -0.17 0.00 10 1 -0.01 0.00 0.37 -0.06 0.00 0.05 0.00 -0.17 0.00 11 1 0.12 0.00 0.36 0.20 0.00 0.02 0.00 0.39 0.00 12 47 0.11 0.00 0.13 0.17 0.00 -0.10 0.00 -0.07 0.00 13 47 -0.01 0.00 -0.29 -0.17 0.00 -0.09 0.00 0.01 0.00 14 47 -0.14 0.00 -0.04 -0.04 0.00 0.32 0.00 0.01 0.00 7 8 9 A A A Frequencies -- 137.4430 154.5880 203.4715 Red. masses -- 5.9069 32.7792 20.5991 Frc consts -- 0.0657 0.4615 0.5025 IR Inten -- 0.2328 2.5276 8.0371 Raman Activ -- 0.5595 15.8284 8.0869 Depolar (P) -- 0.7260 0.0929 0.0509 Depolar (U) -- 0.8413 0.1700 0.0968 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 -0.19 -0.05 0.00 -0.22 -0.05 0.00 -0.26 2 6 -0.02 0.00 -0.19 -0.02 0.00 -0.23 -0.04 0.00 -0.27 3 6 -0.12 0.00 0.00 0.00 0.00 -0.27 -0.01 0.00 -0.31 4 6 0.00 0.00 0.17 -0.01 0.00 -0.28 0.00 0.00 -0.29 5 6 0.22 0.00 0.15 -0.03 0.00 -0.27 0.00 0.00 -0.28 6 7 0.31 0.00 -0.02 -0.05 0.00 -0.21 -0.03 0.00 -0.19 7 1 -0.28 0.00 0.01 0.02 0.00 -0.28 -0.01 0.00 -0.31 8 1 0.28 0.00 -0.32 -0.05 0.00 -0.22 -0.03 0.00 -0.29 9 1 -0.11 0.00 -0.33 0.00 0.00 -0.20 -0.02 0.00 -0.25 10 1 -0.07 0.00 0.33 0.00 0.00 -0.29 -0.01 0.00 -0.28 11 1 0.31 0.00 0.28 -0.06 0.00 -0.30 -0.03 0.00 -0.31 12 47 -0.10 0.00 0.01 0.02 0.00 0.09 0.02 0.00 0.33 13 47 0.02 0.00 0.02 0.35 0.00 0.03 -0.11 0.00 -0.06 14 47 0.00 0.00 -0.02 -0.35 0.00 0.07 0.10 0.00 -0.07 10 11 12 A A A Frequencies -- 398.6811 436.6288 649.0541 Red. masses -- 2.5840 3.6421 7.0459 Frc consts -- 0.2420 0.4091 1.7488 IR Inten -- 0.0001 3.3142 8.3860 Raman Activ -- 0.1631 0.0017 2.7133 Depolar (P) -- 0.7500 0.7500 0.1206 Depolar (U) -- 0.8571 0.8571 0.2153 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.19 0.00 0.00 -0.09 0.00 -0.21 0.00 0.06 2 6 0.00 -0.19 0.00 0.00 -0.17 0.00 -0.26 0.00 0.01 3 6 0.00 0.00 0.00 0.00 0.26 0.00 -0.02 0.00 -0.39 4 6 0.00 0.19 0.00 0.00 -0.17 0.00 0.26 0.00 -0.01 5 6 0.00 -0.19 0.00 0.00 -0.09 0.00 0.22 0.00 0.04 6 7 0.00 0.00 0.00 0.00 0.29 0.00 0.02 0.00 0.37 7 1 0.00 0.00 0.00 0.00 0.64 0.00 -0.03 0.00 -0.39 8 1 0.00 0.51 0.00 0.00 -0.22 0.00 -0.06 0.00 -0.23 9 1 0.00 -0.41 0.00 0.00 -0.37 0.00 -0.07 0.00 0.32 10 1 0.00 0.41 0.00 0.00 -0.37 0.00 0.11 0.00 0.31 11 1 0.00 -0.51 0.00 0.00 -0.21 0.00 0.03 0.00 -0.23 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 665.5756 728.0661 785.8157 Red. masses -- 6.4548 1.6904 1.6931 Frc consts -- 1.6847 0.5279 0.6160 IR Inten -- 0.0450 62.3443 50.5440 Raman Activ -- 6.2019 0.0187 0.2102 Depolar (P) -- 0.7499 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.00 -0.22 0.00 -0.08 0.00 0.00 0.12 0.00 2 6 0.23 0.00 -0.26 0.00 0.12 0.00 0.00 -0.02 0.00 3 6 0.16 0.00 0.00 0.00 -0.05 0.00 0.00 0.12 0.00 4 6 0.25 0.00 0.24 0.00 0.12 0.00 0.00 -0.02 0.00 5 6 -0.21 0.00 0.24 0.00 -0.08 0.00 0.00 0.12 0.00 6 7 -0.14 0.00 0.00 0.00 0.12 0.00 0.00 -0.13 0.00 7 1 -0.26 0.00 0.02 0.00 -0.53 0.00 0.00 -0.36 0.00 8 1 -0.29 0.00 -0.12 0.00 -0.55 0.00 0.00 -0.16 0.00 9 1 0.33 0.00 -0.10 0.00 -0.17 0.00 0.00 -0.62 0.00 10 1 0.34 0.00 0.06 0.00 -0.17 0.00 0.00 -0.62 0.00 11 1 -0.28 0.00 0.16 0.00 -0.55 0.00 0.00 -0.16 0.00 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 914.1568 980.2934 1016.9429 Red. masses -- 1.2566 1.3393 6.9706 Frc consts -- 0.6187 0.7583 4.2473 IR Inten -- 0.0000 0.0222 26.4963 Raman Activ -- 0.0475 0.4896 53.2030 Depolar (P) -- 0.7500 0.7500 0.0984 Depolar (U) -- 0.8571 0.8571 0.1791 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 0.00 -0.10 0.00 0.21 0.00 0.09 2 6 0.00 -0.06 0.00 0.00 0.04 0.00 0.29 0.00 -0.19 3 6 0.00 0.00 0.00 0.00 0.08 0.00 -0.01 0.00 -0.21 4 6 0.00 0.06 0.00 0.00 0.04 0.00 -0.30 0.00 -0.16 5 6 0.00 0.09 0.00 0.00 -0.10 0.00 -0.19 0.00 0.11 6 7 0.00 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.37 7 1 0.00 0.00 0.00 0.00 -0.49 0.00 -0.02 0.00 -0.24 8 1 0.00 0.49 0.00 0.00 0.57 0.00 0.20 0.00 0.16 9 1 0.00 0.50 0.00 0.00 -0.20 0.00 0.28 0.00 -0.26 10 1 0.00 -0.50 0.00 0.00 -0.20 0.00 -0.31 0.00 -0.22 11 1 0.00 -0.49 0.00 0.00 0.57 0.00 -0.18 0.00 0.18 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1023.1746 1057.8069 1062.9732 Red. masses -- 1.4436 5.1038 1.3666 Frc consts -- 0.8904 3.3648 0.9098 IR Inten -- 0.0000 5.8519 0.2391 Raman Activ -- 0.2404 42.7178 0.0250 Depolar (P) -- 0.7500 0.1939 0.7500 Depolar (U) -- 0.8571 0.3249 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 -0.20 0.00 -0.17 0.00 -0.02 0.00 2 6 0.00 0.10 0.00 0.07 0.00 -0.10 0.00 0.09 0.00 3 6 0.00 0.00 0.00 0.02 0.00 0.35 0.00 -0.13 0.00 4 6 0.00 -0.10 0.00 -0.08 0.00 -0.09 0.00 0.09 0.00 5 6 0.00 0.10 0.00 0.18 0.00 -0.19 0.00 -0.02 0.00 6 7 0.00 0.00 0.00 0.01 0.00 0.27 0.00 -0.01 0.00 7 1 0.00 0.00 0.00 0.01 0.00 0.37 0.00 0.70 0.00 8 1 0.00 0.47 0.00 -0.08 0.00 -0.40 0.00 0.14 0.00 9 1 0.00 -0.51 0.00 -0.05 0.00 -0.28 0.00 -0.47 0.00 10 1 0.00 0.51 0.00 0.01 0.00 -0.27 0.00 -0.47 0.00 11 1 0.00 -0.47 0.00 0.03 0.00 -0.43 0.00 0.14 0.00 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1089.3738 1095.0153 1209.3014 Red. masses -- 1.9546 1.8703 1.0817 Frc consts -- 1.3666 1.3213 0.9320 IR Inten -- 24.8377 2.0554 2.0772 Raman Activ -- 0.5705 0.0086 3.0697 Depolar (P) -- 0.2075 0.6061 0.7500 Depolar (U) -- 0.3437 0.7548 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.00 -0.08 0.00 -0.10 0.00 0.00 0.00 2 6 -0.14 0.00 -0.01 -0.08 0.00 0.07 -0.02 0.00 -0.03 3 6 0.00 0.00 0.05 0.11 0.00 0.00 0.06 0.00 0.00 4 6 0.14 0.00 -0.03 -0.08 0.00 -0.06 -0.01 0.00 0.03 5 6 -0.14 0.00 0.01 -0.07 0.00 0.11 0.00 0.00 0.00 6 7 0.00 0.00 0.06 0.11 0.00 0.00 -0.02 0.00 0.00 7 1 -0.01 0.00 0.07 0.59 0.00 -0.03 0.67 0.00 -0.04 8 1 0.24 0.00 -0.16 0.09 0.00 -0.41 -0.05 0.00 0.09 9 1 -0.41 0.00 -0.45 0.06 0.00 0.32 -0.26 0.00 -0.43 10 1 0.36 0.00 -0.48 0.04 0.00 -0.35 -0.22 0.00 0.46 11 1 -0.27 0.00 -0.15 0.12 0.00 0.39 -0.07 0.00 -0.09 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1254.7036 1318.8646 1400.2899 Red. masses -- 1.2207 8.3243 1.2019 Frc consts -- 1.1322 8.5309 1.3885 IR Inten -- 13.9609 0.2605 2.4793 Raman Activ -- 7.5908 0.0007 0.1623 Depolar (P) -- 0.4621 0.6934 0.7492 Depolar (U) -- 0.6321 0.8189 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.06 -0.21 0.00 0.31 0.02 0.00 -0.05 2 6 0.00 0.00 -0.04 -0.12 0.00 -0.21 -0.02 0.00 -0.03 3 6 0.00 0.00 -0.01 0.24 0.00 -0.01 -0.08 0.00 0.00 4 6 0.00 0.00 -0.04 -0.10 0.00 0.22 -0.01 0.00 0.03 5 6 0.07 0.00 0.05 -0.24 0.00 -0.28 0.02 0.00 0.05 6 7 0.00 0.00 -0.02 0.42 0.00 -0.02 0.06 0.00 0.00 7 1 0.00 0.00 -0.01 -0.46 0.00 0.02 0.35 0.00 -0.02 8 1 -0.30 0.00 0.45 -0.15 0.00 0.23 -0.29 0.00 0.50 9 1 -0.22 0.00 -0.39 0.01 0.00 0.00 0.16 0.00 0.26 10 1 0.17 0.00 -0.41 0.01 0.00 -0.01 0.13 0.00 -0.28 11 1 0.35 0.00 0.42 -0.18 0.00 -0.21 -0.35 0.00 -0.46 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1480.6082 1510.2750 1612.0586 Red. masses -- 2.0688 1.7928 5.2696 Frc consts -- 2.6720 2.4093 8.0684 IR Inten -- 42.5781 3.7328 0.1493 Raman Activ -- 0.3534 1.0645 10.4138 Depolar (P) -- 0.7493 0.7500 0.7500 Depolar (U) -- 0.8567 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.10 0.09 0.00 -0.09 0.16 0.00 -0.10 2 6 -0.03 0.00 -0.16 -0.10 0.00 -0.07 -0.22 0.00 -0.07 3 6 -0.06 0.00 0.00 0.00 0.00 0.08 0.41 0.00 -0.02 4 6 -0.01 0.00 0.16 0.09 0.00 -0.08 -0.22 0.00 0.09 5 6 0.04 0.00 -0.11 -0.10 0.00 -0.07 0.17 0.00 0.08 6 7 -0.12 0.00 0.01 0.01 0.00 0.07 -0.19 0.00 0.01 7 1 0.54 0.00 -0.03 0.00 0.00 0.10 -0.58 0.00 0.03 8 1 0.28 0.00 -0.25 -0.23 0.00 0.49 -0.05 0.00 0.28 9 1 0.27 0.00 0.30 0.17 0.00 0.39 -0.08 0.00 0.22 10 1 0.24 0.00 -0.33 -0.13 0.00 0.40 -0.11 0.00 -0.22 11 1 0.31 0.00 0.22 0.27 0.00 0.45 -0.08 0.00 -0.28 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1638.5046 3227.8097 3231.7043 Red. masses -- 5.0493 1.0892 1.0898 Frc consts -- 7.9869 6.6859 6.7060 IR Inten -- 37.4283 0.7991 2.5564 Raman Activ -- 13.3814 22.9183 59.8323 Depolar (P) -- 0.6950 0.7053 0.7499 Depolar (U) -- 0.8200 0.8272 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.27 0.02 0.00 0.01 -0.04 0.00 -0.03 2 6 0.09 0.00 0.28 -0.03 0.00 0.02 0.03 0.00 -0.01 3 6 -0.01 0.00 -0.15 0.00 0.00 -0.06 0.00 0.00 0.00 4 6 -0.06 0.00 0.29 0.03 0.00 0.02 0.03 0.00 0.01 5 6 -0.08 0.00 -0.26 -0.02 0.00 0.01 -0.04 0.00 0.03 6 7 0.01 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 -0.19 0.04 0.00 0.65 0.00 0.00 -0.02 8 1 -0.28 0.00 0.28 -0.25 0.00 -0.14 0.51 0.00 0.29 9 1 -0.27 0.00 -0.27 0.38 0.00 -0.23 -0.32 0.00 0.20 10 1 0.23 0.00 -0.29 -0.40 0.00 -0.19 -0.33 0.00 -0.15 11 1 0.31 0.00 0.24 0.25 0.00 -0.18 0.50 0.00 -0.36 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3239.3398 3252.1155 3261.0527 Red. masses -- 1.0953 1.0979 1.1032 Frc consts -- 6.7714 6.8415 6.9122 IR Inten -- 0.4097 6.3448 1.5411 Raman Activ -- 50.6986 29.1735 282.2791 Depolar (P) -- 0.7221 0.7492 0.0987 Depolar (U) -- 0.8387 0.8566 0.1797 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.02 -0.03 0.00 -0.02 -0.02 0.00 -0.02 2 6 0.01 0.00 0.00 -0.05 0.00 0.03 -0.04 0.00 0.03 3 6 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.04 4 6 -0.01 0.00 0.00 -0.05 0.00 -0.02 0.05 0.00 0.02 5 6 0.04 0.00 -0.03 -0.03 0.00 0.02 0.02 0.00 -0.02 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 0.00 0.61 -0.01 0.00 0.00 -0.02 0.00 -0.45 8 1 0.49 0.00 0.28 0.33 0.00 0.19 0.27 0.00 0.16 9 1 -0.07 0.00 0.04 0.51 0.00 -0.31 0.46 0.00 -0.28 10 1 0.05 0.00 0.02 0.54 0.00 0.26 -0.50 0.00 -0.23 11 1 -0.44 0.00 0.32 0.29 0.00 -0.21 -0.25 0.00 0.19 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 47 and mass 106.90509 Atom 13 has atomic number 47 and mass 106.90509 Atom 14 has atomic number 47 and mass 106.90509 Molecular mass: 399.75747 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1686.984658048.418639735.40328 X 0.05454 0.99851 0.00001 Y 0.00000 -0.00001 1.00000 Z 0.99851 -0.05454 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05134 0.01076 0.00890 Rotational constants (GHZ): 1.06980 0.22424 0.18538 1 imaginary frequencies ignored. Zero-point vibrational energy 241535.6 (Joules/Mol) 57.72840 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 29.31 38.76 142.03 143.23 144.37 (Kelvin) 197.75 222.42 292.75 573.61 628.21 933.84 957.61 1047.52 1130.61 1315.27 1410.42 1463.15 1472.12 1521.95 1529.38 1567.36 1575.48 1739.91 1805.24 1897.55 2014.70 2130.26 2172.95 2319.39 2357.44 4644.09 4649.70 4660.68 4679.06 4691.92 Zero-point correction= 0.091996 (Hartree/Particle) Thermal correction to Energy= 0.102039 Thermal correction to Enthalpy= 0.102983 Thermal correction to Gibbs Free Energy= 0.049988 Sum of electronic and zero-point Energies= -685.352073 Sum of electronic and thermal Energies= -685.342030 Sum of electronic and thermal Enthalpies= -685.341086 Sum of electronic and thermal Free Energies= -685.394081 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 64.030 31.230 111.537 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.849 Rotational 0.889 2.981 33.247 Vibrational 62.253 25.268 34.442 Vibration 1 0.593 1.986 6.598 Vibration 2 0.593 1.984 6.043 Vibration 3 0.604 1.950 3.480 Vibration 4 0.604 1.949 3.463 Vibration 5 0.604 1.949 3.448 Vibration 6 0.614 1.916 2.839 Vibration 7 0.620 1.898 2.615 Vibration 8 0.639 1.835 2.101 Vibration 9 0.765 1.473 0.968 Vibration 10 0.797 1.390 0.837 Q Log10(Q) Ln(Q) Total Bot 0.101679D-22 -22.992770 -52.942810 Total V=0 0.210083D+20 19.322392 44.491451 Vib (Bot) 0.786404D-38 -38.104355 -87.738519 Vib (Bot) 1 0.101691D+02 1.007281 2.319349 Vib (Bot) 2 0.768748D+01 0.885784 2.039593 Vib (Bot) 3 0.207954D+01 0.317968 0.732148 Vib (Bot) 4 0.206173D+01 0.314231 0.723543 Vib (Bot) 5 0.204511D+01 0.310717 0.715452 Vib (Bot) 6 0.148043D+01 0.170388 0.392332 Vib (Bot) 7 0.130991D+01 0.117242 0.269960 Vib (Bot) 8 0.978656D+00 -0.009370 -0.021575 Vib (Bot) 9 0.447496D+00 -0.349211 -0.804087 Vib (Bot) 10 0.396983D+00 -0.401228 -0.923863 Vib (V=0) 0.162483D+05 4.210807 9.695742 Vib (V=0) 1 0.106813D+02 1.028626 2.368498 Vib (V=0) 2 0.820372D+01 0.914011 2.104588 Vib (V=0) 3 0.263881D+01 0.421408 0.970327 Vib (V=0) 4 0.262149D+01 0.418548 0.963742 Vib (V=0) 5 0.260535D+01 0.415865 0.957565 Vib (V=0) 6 0.206259D+01 0.314412 0.723960 Vib (V=0) 7 0.190209D+01 0.279232 0.642956 Vib (V=0) 8 0.159899D+01 0.203844 0.469369 Vib (V=0) 9 0.117101D+01 0.068560 0.157866 Vib (V=0) 10 0.113843D+01 0.056307 0.129652 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.314159D+09 8.497150 19.565411 Rotational 0.411561D+07 6.614434 15.230298 pyridine3Ag +1 IR Spectrum 33333 11 11 1 1 11 111111 22222 66 54 4 3 22 0000009 9 7 7 66 4 3 21111 65332 31 18 0 1 50 9865218 1 8 2 64 3 9 053009 22 12928 92 01 0 9 59 5938370 4 6 8 69 7 9 357009 70 XXXXX XX XX X X XX XXXX X X X X X XXXXXX XX X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X pyridine3Ag +1 Raman Spectrum 33333 11 11 1 1 11 111111 22222 66 54 4 3 22 0000009 9 7 7 66 4 3 21111 65332 31 18 0 1 50 9865218 1 8 2 64 3 9 053009 22 12928 92 01 0 9 59 5938370 4 6 8 69 7 9 357009 70 XXXXX XX XX X XX X XXXX X XX X XXXXXX XX XXXXX X X X XX X X X XX X X X X X X X X X X X X X X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102064 0.000000015 -0.000045063 2 6 -0.000000145 0.000000000 0.000008093 3 6 -0.000019070 0.000000014 0.000005304 4 6 0.000024759 -0.000000004 -0.000040552 5 6 0.000019737 0.000000016 0.000053372 6 7 -0.000108852 -0.000000024 -0.000016475 7 1 0.000019983 -0.000000001 -0.000000780 8 1 -0.000003089 -0.000000019 0.000002612 9 1 0.000013487 -0.000000003 0.000008627 10 1 0.000002268 -0.000000002 -0.000000432 11 1 -0.000002175 -0.000000016 -0.000012701 12 47 -0.000050326 0.000000021 0.000018718 13 47 -0.000003744 0.000000008 0.000045956 14 47 0.000005103 -0.000000004 -0.000026679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108852 RMS 0.000029726 Leave Link 716 at Fri May 23 18:39:24 2008, MaxMem= 62914560 cpu: 1.9 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000097625 RMS 0.000016591 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.00001 0.00157 0.00402 0.01186 0.01234 Eigenvalues --- 0.01698 0.01927 0.01986 0.02210 0.02513 Eigenvalues --- 0.02518 0.02746 0.03083 0.03269 0.04178 Eigenvalues --- 0.04392 0.11146 0.11477 0.12030 0.12458 Eigenvalues --- 0.13098 0.13462 0.15463 0.20215 0.21041 Eigenvalues --- 0.29851 0.36756 0.36845 0.36989 0.37091 Eigenvalues --- 0.37144 0.40858 0.41543 0.47997 0.49290 Eigenvalues --- 0.516861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.000007 Eigenvector: 1 R1 0.00000 R2 0.00000 R3 0.00000 R4 0.00000 R5 0.00000 R6 0.00000 R7 0.00000 R8 0.00000 R9 0.00000 R10 0.00000 R11 0.00000 R12 0.00000 R13 -0.00001 R14 0.00001 R15 0.00000 R16 0.00000 A1 0.00000 A2 0.00000 A3 0.00000 A4 0.00000 A5 0.00000 A6 0.00000 A7 0.00000 A8 0.00000 A9 0.00000 A10 0.00000 A11 0.00000 A12 0.00000 A13 0.00000 A14 0.00000 A15 0.00000 A16 0.00000 A17 0.00000 A18 0.00000 A19 0.00000 A20 0.00000 A21 0.00000 A22 0.00000 A23 0.00000 A24 0.00000 A25 0.99895 D1 -0.00023 D2 -0.00018 D3 -0.00025 D4 -0.00020 D5 0.00016 D6 0.00087 D7 0.01468 D8 -0.01670 D9 0.00018 D10 0.00089 D11 0.01470 D12 -0.01669 D13 0.00007 D14 0.00007 D15 0.00002 D16 0.00002 D17 0.00014 D18 0.00006 D19 0.00014 D20 0.00006 D21 -0.00022 D22 -0.00026 D23 -0.00013 D24 -0.00018 D25 0.00006 D26 -0.00065 D27 -0.02033 D28 0.01198 D29 0.00011 D30 -0.00060 D31 -0.02029 D32 0.01203 Angle between quadratic step and forces= 61.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025431 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64984 0.00001 0.00000 0.00005 0.00005 2.64989 R2 2.57919 -0.00010 0.00000 -0.00025 -0.00025 2.57895 R3 2.05010 0.00000 0.00000 0.00002 0.00002 2.05012 R4 2.66027 -0.00001 0.00000 -0.00006 -0.00006 2.66021 R5 2.05011 0.00000 0.00000 -0.00001 -0.00001 2.05010 R6 2.66013 0.00001 0.00000 0.00008 0.00008 2.66021 R7 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 R8 2.65016 -0.00002 0.00000 -0.00010 -0.00010 2.65006 R9 2.05008 0.00000 0.00000 0.00000 0.00000 2.05007 R10 2.57847 0.00003 0.00000 0.00014 0.00014 2.57860 R11 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R12 4.20754 -0.00004 0.00000 -0.00055 -0.00055 4.20699 R13 9.18296 -0.00001 0.00000 -0.00163 -0.00163 9.18132 R14 9.15535 0.00002 0.00000 -0.00026 -0.00026 9.15509 R15 5.25748 -0.00003 0.00000 -0.00161 -0.00161 5.25587 R16 5.07610 0.00001 0.00000 0.00023 0.00023 5.07634 A1 2.13096 0.00002 0.00000 0.00009 0.00009 2.13105 A2 2.10957 -0.00001 0.00000 -0.00009 -0.00009 2.10948 A3 2.04266 -0.00001 0.00000 0.00000 0.00000 2.04266 A4 2.07693 0.00000 0.00000 -0.00004 -0.00004 2.07689 A5 2.08878 0.00001 0.00000 0.00004 0.00004 2.08882 A6 2.11747 0.00000 0.00000 0.00000 0.00000 2.11747 A7 2.07564 -0.00001 0.00000 -0.00001 -0.00001 2.07563 A8 2.10366 0.00001 0.00000 0.00009 0.00009 2.10375 A9 2.10388 0.00000 0.00000 -0.00008 -0.00008 2.10380 A10 2.07734 -0.00001 0.00000 0.00000 0.00000 2.07734 A11 2.11717 0.00000 0.00000 -0.00009 -0.00009 2.11709 A12 2.08867 0.00001 0.00000 0.00009 0.00009 2.08876 A13 2.13059 0.00000 0.00000 0.00000 0.00000 2.13059 A14 2.10992 0.00000 0.00000 0.00007 0.00007 2.10999 A15 2.04268 -0.00001 0.00000 -0.00007 -0.00007 2.04261 A16 2.07490 0.00000 0.00000 -0.00003 -0.00003 2.07487 A17 2.10072 -0.00002 0.00000 -0.00015 -0.00015 2.10057 A18 1.82654 0.00001 0.00000 0.00010 0.00010 1.82665 A19 2.38747 0.00001 0.00000 0.00019 0.00019 2.38766 A20 2.10757 0.00003 0.00000 0.00018 0.00018 2.10775 A21 2.38174 0.00000 0.00000 -0.00007 -0.00007 2.38167 A22 1.82082 -0.00001 0.00000 -0.00016 -0.00016 1.82066 A23 0.28675 0.00003 0.00000 0.00034 0.00034 0.28709 A24 5.21649 -0.00003 0.00000 -0.00038 -0.00038 5.21611 A25 3.14192 0.00000 0.00000 0.00014 0.00013 3.14205 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D28 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001268 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in Energy=-8.328960D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4022 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3649 -DE/DX = -0.0001 ! ! R3 R(1,8) 1.0849 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4078 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0849 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4077 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0859 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4024 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0849 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3645 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0848 -DE/DX = 0.0 ! ! R12 R(6,12) 2.2265 -DE/DX = 0.0 ! ! R13 R(6,13) 4.8594 -DE/DX = 0.0 ! ! R14 R(6,14) 4.8448 -DE/DX = 0.0 ! ! R15 R(12,13) 2.7821 -DE/DX = 0.0 ! ! R16 R(13,14) 2.6862 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.0951 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.8693 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.0356 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.9995 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.6785 -DE/DX = 0.0 ! ! A6 A(3,2,9) 121.322 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.9255 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.531 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.5435 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.0231 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.3052 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.6717 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.0737 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.8893 -DE/DX = 0.0 ! ! A15 A(6,5,11) 117.037 -DE/DX = 0.0 ! ! A16 A(1,6,5) 118.8831 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.3622 -DE/DX = 0.0 ! ! A18 A(1,6,13) 104.6533 -DE/DX = 0.0 ! ! A19 A(1,6,14) 136.7919 -DE/DX = 0.0 ! ! A20 A(5,6,12) 120.7547 -DE/DX = 0.0 ! ! A21 A(5,6,13) 136.4636 -DE/DX = 0.0 ! ! A22 A(5,6,14) 104.325 -DE/DX = 0.0 ! ! A23 A(12,6,14) 16.4297 -DE/DX = 0.0 ! ! A24 L(12,13,14,-2,-1) 298.8828 -DE/DX = 0.0 ! ! A25 L(12,13,14,-1,-2) 180.0189 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 180.0 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -180.0001 -DE/DX = 0.0 ! ! D7 D(2,1,6,13) -180.0001 -DE/DX = 0.0 ! ! D8 D(2,1,6,14) 179.9998 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -180.0 -DE/DX = 0.0 ! ! D10 D(8,1,6,12) -0.0001 -DE/DX = 0.0 ! ! D11 D(8,1,6,13) -0.0001 -DE/DX = 0.0 ! ! D12 D(8,1,6,14) -0.0002 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! ! D15 D(9,2,3,4) 180.0 -DE/DX = 0.0 ! ! D16 D(9,2,3,7) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) -180.0 -DE/DX = 0.0 ! ! D19 D(7,3,4,5) -180.0 -DE/DX = 0.0 ! ! D20 D(7,3,4,10) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,11) 180.0 -DE/DX = 0.0 ! ! D23 D(10,4,5,6) -180.0 -DE/DX = 0.0 ! ! D24 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,12) 180.0001 -DE/DX = 0.0 ! ! D27 D(4,5,6,13) 180.0001 -DE/DX = 0.0 ! ! D28 D(4,5,6,14) -179.9999 -DE/DX = 0.0 ! ! D29 D(11,5,6,1) 180.0 -DE/DX = 0.0 ! ! D30 D(11,5,6,12) 0.0001 -DE/DX = 0.0 ! ! D31 D(11,5,6,13) 0.0001 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 45 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri May 23 18:39:32 2008.